#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/67/2226700.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_2226700
loop_
_publ_author_name
'Khanfar, Monther A.'
'Warad, Ismail'
'AlDamen, Murad A.'
_publ_section_title
;
 trans-Dichlorido(2,2-dimethylpropane-1,3-diamine)bis(triphenylphosphane)ruthenium(II)
;
_journal_coeditor_code           TK2679
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m731
_journal_page_last               m732
_journal_paper_doi               10.1107/S1600536810019276
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Ru Cl2 (C5 H14 N2) (C18 H15 P)2]'
_chemical_formula_sum            'C41 H44 Cl2 N2 P2 Ru'
_chemical_formula_weight         798.69
_chemical_name_systematic
;
trans-Dichlorido(2,2-dimethylpropane-1,3-
diamine)bis(triphenylphosphane)ruthenium(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.181(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.393(2)
_cell_length_b                   10.3493(16)
_cell_length_c                   21.315(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.25
_cell_measurement_theta_min      7.77
_cell_volume                     3750.4(8)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'XCIF in SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            7922
_diffrn_reflns_theta_full        25.92
_diffrn_reflns_theta_max         25.92
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.9669
_exptl_absorpt_correction_T_min  0.6866
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al.,  1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.514
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0344
_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)+(0.0270P)²+1.9538P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                5387
_reflns_number_total             7319
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            tk2679.cif
_cod_data_source_block           I
_cod_original_cell_volume        3750.4(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226700
_cod_database_fobs_code          2226700
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru1 0.293247(13) 0.49329(2) 0.344643(10) 0.02586(7) Uani d . 1 . .
Cl Cl1 0.39278(5) 0.65793(8) 0.37293(4) 0.0421(2) Uani d . 1 . .
Cl Cl2 0.22021(5) 0.29446(7) 0.32284(4) 0.0424(2) Uani d . 1 . .
P P1 0.19157(4) 0.59121(7) 0.38125(4) 0.02806(17) Uani d . 1 . .
C C111 0.09258(16) 0.5977(3) 0.32882(14) 0.0316(7) Uani d . 1 . .
C C112 0.07724(19) 0.6794(3) 0.27611(15) 0.0386(7) Uani d . 1 . .
H H11A 0.1169 0.7326 0.2675 0.046 Uiso calc R 1 . .
C C113 0.0032(2) 0.6825(3) 0.23610(17) 0.0494(9) Uani d . 1 . .
H H11B -0.0067 0.7391 0.2014 0.059 Uiso calc R 1 . .
C C114 -0.0553(2) 0.6028(4) 0.24725(18) 0.0520(10) Uani d . 1 . .
H H11C -0.1048 0.6050 0.2202 0.062 Uiso calc R 1 . .
C C115 -0.04061(19) 0.5199(4) 0.29828(18) 0.0508(9) Uani d . 1 . .
H H11D -0.0801 0.4647 0.3054 0.061 Uiso calc R 1 . .
C C116 0.03250(18) 0.5174(3) 0.33944(16) 0.0417(8) Uani d . 1 . .
H H11E 0.0415 0.4616 0.3744 0.050 Uiso calc R 1 . .
C C121 0.20843(17) 0.7563(3) 0.41445(14) 0.0315(7) Uani d . 1 . .
C C122 0.2748(2) 0.7740(3) 0.46276(16) 0.0452(8) Uani d . 1 . .
H H12A 0.3091 0.7052 0.4751 0.054 Uiso calc R 1 . .
C C123 0.2907(2) 0.8923(4) 0.49275(19) 0.0559(10) Uani d . 1 . .
H H12B 0.3345 0.9016 0.5261 0.067 Uiso calc R 1 . .
C C124 0.2429(2) 0.9950(4) 0.47395(19) 0.0562(10) Uani d . 1 . .
H H12C 0.2542 1.0745 0.4942 0.067 Uiso calc R 1 . .
C C125 0.1782(2) 0.9815(3) 0.42524(19) 0.0547(10) Uani d . 1 . .
H H12D 0.1461 1.0523 0.4116 0.066 Uiso calc R 1 . .
C C126 0.1605(2) 0.8617(3) 0.39623(16) 0.0430(8) Uani d . 1 . .
H H12E 0.1156 0.8526 0.3640 0.052 Uiso calc R 1 . .
C C131 0.16632(17) 0.5131(3) 0.45301(14) 0.0350(7) Uani d . 1 . .
C C132 0.1386(2) 0.5845(4) 0.49815(18) 0.0578(10) Uani d . 1 . .
H H13A 0.1363 0.6740 0.4942 0.069 Uiso calc R 1 . .
C C133 0.1142(3) 0.5270(4) 0.5490(2) 0.0828(16) Uani d . 1 . .
H H13B 0.0953 0.5775 0.5785 0.099 Uiso calc R 1 . .
C C134 0.1179(3) 0.3955(4) 0.5561(2) 0.0754(14) Uani d . 1 . .
H H13C 0.1028 0.3568 0.5909 0.090 Uiso calc R 1 . .
C C135 0.1439(2) 0.3217(4) 0.5118(2) 0.0647(11) Uani d . 1 . .
H H13D 0.1453 0.2322 0.5159 0.078 Uiso calc R 1 . .
C C136 0.1682(2) 0.3799(3) 0.46079(17) 0.0485(9) Uani d . 1 . .
H H13E 0.1861 0.3286 0.4311 0.058 Uiso calc R 1 . .
P P2 0.26561(4) 0.57378(7) 0.23985(4) 0.02910(17) Uani d . 1 . .
C C211 0.17237(18) 0.5472(3) 0.18165(14) 0.0337(7) Uani d . 1 . .
C C212 0.1466(2) 0.6279(4) 0.12963(17) 0.0577(10) Uani d . 1 . .
H H21A 0.1754 0.7014 0.1246 0.069 Uiso calc R 1 . .
C C213 0.0781(3) 0.6003(5) 0.08490(18) 0.0713(13) Uani d . 1 . .
H H21B 0.0607 0.6563 0.0507 0.086 Uiso calc R 1 . .
C C214 0.0359(2) 0.4905(4) 0.09095(17) 0.0631(11) Uani d . 1 . .
H H21C -0.0092 0.4708 0.0603 0.076 Uiso calc R 1 . .
C C215 0.0604(2) 0.4106(4) 0.14206(17) 0.0536(10) Uani d . 1 . .
H H21D 0.0321 0.3360 0.1463 0.064 Uiso calc R 1 . .
C C216 0.1271(2) 0.4399(3) 0.18753(16) 0.0449(8) Uani d . 1 . .
H H21E 0.1419 0.3862 0.2230 0.054 Uiso calc R 1 . .
C C221 0.28413(18) 0.7468(3) 0.22798(15) 0.0344(7) Uani d . 1 . .
C C222 0.26872(18) 0.8358(3) 0.27232(16) 0.0405(8) Uani d . 1 . .
H H22A 0.2537 0.8066 0.3092 0.049 Uiso calc R 1 . .
C C223 0.2753(2) 0.9669(3) 0.2627(2) 0.0540(10) Uani d . 1 . .
H H22B 0.2638 1.0251 0.2927 0.065 Uiso calc R 1 . .
C C224 0.2986(3) 1.0114(4) 0.2091(2) 0.0687(12) Uani d . 1 . .
H H22C 0.3029 1.0997 0.2025 0.082 Uiso calc R 1 . .
C C225 0.3156(3) 0.9248(4) 0.1651(2) 0.0714(13) Uani d . 1 . .
H H22D 0.3320 0.9549 0.1290 0.086 Uiso calc R 1 . .
C C226 0.3088(2) 0.7939(3) 0.17389(18) 0.0527(9) Uani d . 1 . .
H H22E 0.3206 0.7364 0.1437 0.063 Uiso calc R 1 . .
C C231 0.33381(18) 0.4979(3) 0.19493(14) 0.0372(7) Uani d . 1 . .
C C232 0.4127(2) 0.5332(4) 0.20829(18) 0.0529(10) Uani d . 1 . .
H H23A 0.4294 0.6053 0.2336 0.063 Uiso calc R 1 . .
C C233 0.4668(2) 0.4602(5) 0.1836(2) 0.0725(14) Uani d . 1 . .
H H23B 0.5197 0.4830 0.1930 0.087 Uiso calc R 1 . .
C C234 0.4424(3) 0.3548(5) 0.1456(2) 0.0802(15) Uani d . 1 . .
H H23C 0.4788 0.3063 0.1293 0.096 Uiso calc R 1 . .
C C235 0.3650(3) 0.3213(4) 0.1316(2) 0.0735(13) Uani d . 1 . .
H H23D 0.3486 0.2506 0.1052 0.088 Uiso calc R 1 . .
C C236 0.3109(2) 0.3911(3) 0.15613(16) 0.0495(9) Uani d . 1 . .
H H23E 0.2583 0.3665 0.1466 0.059 Uiso calc R 1 . .
N N1 0.38992(15) 0.3781(3) 0.32350(12) 0.0411(7) Uani d . 1 . .
H H1N1 0.3780 0.3623 0.2810 0.049 Uiso calc R 1 . .
H H2N1 0.4325 0.4298 0.3306 0.049 Uiso calc R 1 . .
N N2 0.34248(15) 0.4290(3) 0.44251(12) 0.0383(6) Uani d . 1 . .
H H1N2 0.3807 0.4856 0.4590 0.046 Uiso calc R 1 . .
H H2N2 0.3043 0.4393 0.4647 0.046 Uiso calc R 1 . .
C C1 0.4154(2) 0.2550(3) 0.35469(16) 0.0489(9) Uani d . 1 . .
H H1B 0.4582 0.2214 0.3369 0.059 Uiso calc R 1 . .
H H1C 0.3722 0.1941 0.3445 0.059 Uiso calc R 1 . .
C C2 0.3752(2) 0.3010(4) 0.45837(17) 0.0549(10) Uani d . 1 . .
H H2B 0.3332 0.2382 0.4463 0.066 Uiso calc R 1 . .
H H2C 0.3934 0.2959 0.5046 0.066 Uiso calc R 1 . .
C C3 0.4423(2) 0.2623(3) 0.42720(15) 0.0434(8) Uani d . 1 . .
C C4 0.5121(2) 0.3503(4) 0.44572(19) 0.0664(12) Uani d . 1 . .
H H4A 0.4975 0.4364 0.4311 0.100 Uiso calc R 1 . .
H H4B 0.5539 0.3203 0.4263 0.100 Uiso calc R 1 . .
H H4C 0.5296 0.3505 0.4916 0.100 Uiso calc R 1 . .
C C5 0.4653(3) 0.1253(4) 0.4505(2) 0.0764(14) Uani d . 1 . .
H H5A 0.4828 0.1255 0.4963 0.115 Uiso calc R 1 . .
H H5B 0.5070 0.0950 0.4311 0.115 Uiso calc R 1 . .
H H5C 0.4206 0.0693 0.4386 0.115 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'
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ru1 N2 . . 82.35(9) ?
N1 Ru1 P1 . . 170.31(7) ?
N2 Ru1 P1 . . 89.14(7) ?
N1 Ru1 P2 . . 90.54(7) ?
N2 Ru1 P2 . . 168.90(7) ?
P1 Ru1 P2 . . 98.55(3) ?
N1 Ru1 Cl2 . . 83.77(8) ?
N2 Ru1 Cl2 . . 90.48(8) ?
P1 Ru1 Cl2 . . 91.70(3) ?
P2 Ru1 Cl2 . . 97.25(3) ?
N1 Ru1 Cl1 . . 83.92(8) ?
N2 Ru1 Cl1 . . 81.99(8) ?
P1 Ru1 Cl1 . . 99.54(3) ?
P2 Ru1 Cl1 . . 88.81(3) ?
Cl2 Ru1 Cl1 . . 166.33(3) ?
C111 P1 C121 . . 104.52(14) ?
C111 P1 C131 . . 99.29(13) ?
C121 P1 C131 . . 97.63(14) ?
C111 P1 Ru1 . . 119.59(9) ?
C121 P1 Ru1 . . 117.61(10) ?
C131 P1 Ru1 . . 114.61(10) ?
C112 C111 C116 . . 118.3(3) ?
C112 C111 P1 . . 120.5(2) ?
C116 C111 P1 . . 121.1(2) ?
C113 C112 C111 . . 120.5(3) ?
C113 C112 H11A . . 119.8 ?
C111 C112 H11A . . 119.8 ?
C114 C113 C112 . . 120.5(3) ?
C114 C113 H11B . . 119.8 ?
C112 C113 H11B . . 119.8 ?
C115 C114 C113 . . 119.7(3) ?
C115 C114 H11C . . 120.1 ?
C113 C114 H11C . . 120.1 ?
C114 C115 C116 . . 120.6(3) ?
C114 C115 H11D . . 119.7 ?
C116 C115 H11D . . 119.7 ?
C115 C116 C111 . . 120.5(3) ?
C115 C116 H11E . . 119.8 ?
C111 C116 H11E . . 119.8 ?
C126 C121 C122 . . 117.7(3) ?
C126 C121 P1 . . 125.9(2) ?
C122 C121 P1 . . 116.5(2) ?
C123 C122 C121 . . 120.9(3) ?
C123 C122 H12A . . 119.6 ?
C121 C122 H12A . . 119.6 ?
C124 C123 C122 . . 120.5(3) ?
C124 C123 H12B . . 119.8 ?
C122 C123 H12B . . 119.8 ?
C123 C124 C125 . . 120.0(3) ?
C123 C124 H12C . . 120.0 ?
C125 C124 H12C . . 120.0 ?
C124 C125 C126 . . 119.8(3) ?
C124 C125 H12D . . 120.1 ?
C126 C125 H12D . . 120.1 ?
C121 C126 C125 . . 121.1(3) ?
C121 C126 H12E . . 119.4 ?
C125 C126 H12E . . 119.4 ?
C132 C131 C136 . . 116.9(3) ?
C132 C131 P1 . . 121.2(3) ?
C136 C131 P1 . . 121.7(2) ?
C131 C132 C133 . . 121.8(4) ?
C131 C132 H13A . . 119.1 ?
C133 C132 H13A . . 119.1 ?
C134 C133 C132 . . 120.0(4) ?
C134 C133 H13B . . 120.0 ?
C132 C133 H13B . . 120.0 ?
C135 C134 C133 . . 119.7(4) ?
C135 C134 H13C . . 120.1 ?
C133 C134 H13C . . 120.1 ?
C134 C135 C136 . . 120.0(4) ?
C134 C135 H13D . . 120.0 ?
C136 C135 H13D . . 120.0 ?
C135 C136 C131 . . 121.5(3) ?
C135 C136 H13E . . 119.2 ?
C131 C136 H13E . . 119.2 ?
C211 P2 C221 . . 101.92(14) ?
C211 P2 C231 . . 99.08(14) ?
C221 P2 C231 . . 101.03(14) ?
C211 P2 Ru1 . . 124.38(10) ?
C221 P2 Ru1 . . 118.04(10) ?
C231 P2 Ru1 . . 108.57(10) ?
C216 C211 C212 . . 117.5(3) ?
C216 C211 P2 . . 119.7(2) ?
C212 C211 P2 . . 122.7(3) ?
C211 C212 C213 . . 120.8(4) ?
C211 C212 H21A . . 119.6 ?
C213 C212 H21A . . 119.6 ?
C214 C213 C212 . . 120.3(4) ?
C214 C213 H21B . . 119.9 ?
C212 C213 H21B . . 119.9 ?
C215 C214 C213 . . 119.6(3) ?
C215 C214 H21C . . 120.2 ?
C213 C214 H21C . . 120.2 ?
C214 C215 C216 . . 120.3(4) ?
C214 C215 H21D . . 119.9 ?
C216 C215 H21D . . 119.9 ?
C215 C216 C211 . . 121.6(3) ?
C215 C216 H21E . . 119.2 ?
C211 C216 H21E . . 119.2 ?
C222 C221 C226 . . 117.9(3) ?
C222 C221 P2 . . 119.1(2) ?
C226 C221 P2 . . 122.9(3) ?
C223 C222 C221 . . 121.2(3) ?
C223 C222 H22A . . 119.4 ?
C221 C222 H22A . . 119.4 ?
C224 C223 C222 . . 120.2(4) ?
C224 C223 H22B . . 119.9 ?
C222 C223 H22B . . 119.9 ?
C223 C224 C225 . . 119.6(4) ?
C223 C224 H22C . . 120.2 ?
C225 C224 H22C . . 120.2 ?
C224 C225 C226 . . 120.8(4) ?
C224 C225 H22D . . 119.6 ?
C226 C225 H22D . . 119.6 ?
C225 C226 C221 . . 120.3(4) ?
C225 C226 H22E . . 119.8 ?
C221 C226 H22E . . 119.8 ?
C236 C231 C232 . . 118.6(3) ?
C236 C231 P2 . . 120.8(3) ?
C232 C231 P2 . . 119.7(3) ?
C231 C232 C233 . . 119.7(4) ?
C231 C232 H23A . . 120.1 ?
C233 C232 H23A . . 120.1 ?
C234 C233 C232 . . 120.3(4) ?
C234 C233 H23B . . 119.8 ?
C232 C233 H23B . . 119.8 ?
C235 C234 C233 . . 120.1(4) ?
C235 C234 H23C . . 120.0 ?
C233 C234 H23C . . 120.0 ?
C234 C235 C236 . . 120.5(4) ?
C234 C235 H23D . . 119.7 ?
C236 C235 H23D . . 119.7 ?
C235 C236 C231 . . 120.8(4) ?
C235 C236 H23E . . 119.6 ?
C231 C236 H23E . . 119.6 ?
C1 N1 Ru1 . . 123.7(2) ?
C1 N1 H1N1 . . 106.4 ?
Ru1 N1 H1N1 . . 106.4 ?
C1 N1 H2N1 . . 106.4 ?
Ru1 N1 H2N1 . . 106.4 ?
H1N1 N1 H2N1 . . 106.5 ?
C2 N2 Ru1 . . 123.7(2) ?
C2 N2 H1N2 . . 106.4 ?
Ru1 N2 H1N2 . . 106.4 ?
C2 N2 H2N2 . . 106.4 ?
Ru1 N2 H2N2 . . 106.4 ?
H1N2 N2 H2N2 . . 106.5 ?
N1 C1 C3 . . 114.7(3) ?
N1 C1 H1B . . 108.6 ?
C3 C1 H1B . . 108.6 ?
N1 C1 H1C . . 108.6 ?
C3 C1 H1C . . 108.6 ?
H1B C1 H1C . . 107.6 ?
N2 C2 C3 . . 116.1(3) ?
N2 C2 H2B . . 108.3 ?
C3 C2 H2B . . 108.3 ?
N2 C2 H2C . . 108.3 ?
C3 C2 H2C . . 108.3 ?
H2B C2 H2C . . 107.4 ?
C4 C3 C2 . . 112.3(3) ?
C4 C3 C1 . . 110.9(3) ?
C2 C3 C1 . . 111.0(3) ?
C4 C3 C5 . . 109.6(3) ?
C2 C3 C5 . . 106.1(3) ?
C1 C3 C5 . . 106.7(3) ?
C3 C4 H4A . . 109.5 ?
C3 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
C3 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
C3 C5 H5A . . 109.5 ?
C3 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
C3 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
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 N1 . 2.184(2) ?
Ru1 N2 . 2.185(2) ?
Ru1 P1 . 2.3120(8) ?
Ru1 P2 . 2.3370(8) ?
Ru1 Cl2 . 2.4114(8) ?
Ru1 Cl1 . 2.4131(8) ?
P1 C111 . 1.845(3) ?
P1 C121 . 1.849(3) ?
P1 C131 . 1.863(3) ?
C111 C112 . 1.387(4) ?
C111 C116 . 1.390(4) ?
C112 C113 . 1.386(4) ?
C112 H11A . 0.9300 ?
C113 C114 . 1.370(5) ?
C113 H11B . 0.9300 ?
C114 C115 . 1.366(5) ?
C114 H11C . 0.9300 ?
C115 C116 . 1.384(4) ?
C115 H11D . 0.9300 ?
C116 H11E . 0.9300 ?
C121 C126 . 1.377(4) ?
C121 C122 . 1.388(4) ?
C122 C123 . 1.382(5) ?
C122 H12A . 0.9300 ?
C123 C124 . 1.356(5) ?
C123 H12B . 0.9300 ?
C124 C125 . 1.368(5) ?
C124 H12C . 0.9300 ?
C125 C126 . 1.391(5) ?
C125 H12D . 0.9300 ?
C126 H12E . 0.9300 ?
C131 C132 . 1.378(4) ?
C131 C136 . 1.387(4) ?
C132 C133 . 1.380(5) ?
C132 H13A . 0.9300 ?
C133 C134 . 1.369(6) ?
C133 H13B . 0.9300 ?
C134 C135 . 1.363(5) ?
C134 H13C . 0.9300 ?
C135 C136 . 1.386(5) ?
C135 H13D . 0.9300 ?
C136 H13E . 0.9300 ?
P2 C211 . 1.843(3) ?
P2 C221 . 1.846(3) ?
P2 C231 . 1.849(3) ?
C211 C216 . 1.383(4) ?
C211 C212 . 1.385(4) ?
C212 C213 . 1.389(5) ?
C212 H21A . 0.9300 ?
C213 C214 . 1.374(6) ?
C213 H21B . 0.9300 ?
C214 C215 . 1.362(5) ?
C214 H21C . 0.9300 ?
C215 C216 . 1.379(5) ?
C215 H21D . 0.9300 ?
C216 H21E . 0.9300 ?
C221 C222 . 1.385(4) ?
C221 C226 . 1.400(4) ?
C222 C223 . 1.381(4) ?
C222 H22A . 0.9300 ?
C223 C224 . 1.371(5) ?
C223 H22B . 0.9300 ?
C224 C225 . 1.374(6) ?
C224 H22C . 0.9300 ?
C225 C226 . 1.376(5) ?
C225 H22D . 0.9300 ?
C226 H22E . 0.9300 ?
C231 C236 . 1.387(5) ?
C231 C232 . 1.391(5) ?
C232 C233 . 1.393(5) ?
C232 H23A . 0.9300 ?
C233 C234 . 1.371(7) ?
C233 H23B . 0.9300 ?
C234 C235 . 1.361(7) ?
C234 H23C . 0.9300 ?
C235 C236 . 1.375(5) ?
C235 H23D . 0.9300 ?
C236 H23E . 0.9300 ?
N1 C1 . 1.461(4) ?
N1 H1N1 . 0.9000 ?
N1 H2N1 . 0.9000 ?
N2 C2 . 1.453(4) ?
N2 H1N2 . 0.9000 ?
N2 H2N2 . 0.9000 ?
C1 C3 . 1.520(4) ?
C1 H1B . 0.9700 ?
C1 H1C . 0.9700 ?
C2 C3 . 1.514(5) ?
C2 H2B . 0.9700 ?
C2 H2C . 0.9700 ?
C3 C4 . 1.502(5) ?
C3 C5 . 1.527(5) ?
C4 H4A . 0.9600 ?
C4 H4B . 0.9600 ?
C4 H4C . 0.9600 ?
C5 H5A . 0.9600 ?
C5 H5B . 0.9600 ?
C5 H5C . 0.9600 ?
