#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/26/2222697.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_2222697
loop_
_publ_author_name
'Jantscher, Florian'
'Kirchner, Karl'
'Mereiter, Kurt'
_publ_section_title
Chlorido(chlorodiphenylphosphine-κP)(diphenylpiperidinophosphine-κP)(η⁵-pentamethylcyclopentadienyl)ruthenium(II)
_journal_coeditor_code           GK2223
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m941
_journal_paper_doi               10.1107/S1600536809027676
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'[Ru (C10 H15) Cl (C12 H10 Cl P) (C17 H20 N P)]'
_chemical_formula_moiety         'C39 H45 Cl2 N P2 Ru'
_chemical_formula_sum            'C39 H45 Cl2 N P2 Ru'
_chemical_formula_weight         761.67
_chemical_name_common
'[Ru(Cp*)(κ¹P-Ph₂PCl)(κ¹P-Ph₂PNC₅H₁₀)Cl]'
_chemical_name_systematic
;
Chlorido(chlorodiphenylphosphine-κP)(diphenylpiperidinophosphine-
κP)(η⁵-pentamethylcyclopentadienyl)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                 98.8810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5427(12)
_cell_length_b                   9.1014(6)
_cell_length_c                   22.3459(15)
_cell_measurement_reflns_used    8233
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.98
_cell_measurement_theta_min      2.34
_cell_volume                     3525.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT, SADABS and XPREP (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            26236
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.76
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.39
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.973
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         10162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0329
_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)+(0.0326P)²+2.7631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0832
_reflns_number_gt                8628
_reflns_number_total             10162
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gk2223.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2222697
_cod_database_fobs_code          2222697
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 Ru 0.319239(8) 0.284822(17) 0.404551(6) 0.02488(4) Uani d . 1 . .
Cl Cl1 0.35958(3) 0.03019(6) 0.39015(2) 0.03404(10) Uani d . 1 . .
Cl Cl2 0.22523(4) 0.50673(8) 0.27604(3) 0.05243(16) Uani d . 1 . .
P P1 0.19442(3) 0.22618(5) 0.41995(2) 0.02501(9) Uani d . 1 . .
P P2 0.29029(3) 0.31711(6) 0.30332(2) 0.03087(11) Uani d . 1 . .
N N1 0.18748(9) 0.12798(18) 0.48395(7) 0.0268(3) Uani d . 1 . .
C C1 0.40816(12) 0.2978(2) 0.48857(9) 0.0345(4) Uani d . 1 . .
C C2 0.34730(11) 0.3924(2) 0.49720(9) 0.0323(4) Uani d . 1 . .
C C3 0.33811(12) 0.5006(2) 0.44971(10) 0.0355(4) Uani d . 1 . .
C C4 0.39950(13) 0.4777(3) 0.41486(10) 0.0388(5) Uani d . 1 . .
C C5 0.44181(11) 0.3528(3) 0.43769(10) 0.0372(4) Uani d . 1 . .
C C6 0.43962(14) 0.1718(3) 0.52760(11) 0.0486(6) Uani d . 1 . .
H H6A 0.4953 0.1848 0.5399 0.073 Uiso calc R 1 . .
H H6B 0.4300 0.0799 0.5048 0.073 Uiso calc R 1 . .
H H6C 0.4143 0.1681 0.5637 0.073 Uiso calc R 1 . .
C C7 0.30928(13) 0.3945(3) 0.55296(10) 0.0412(5) Uani d . 1 . .
H H7A 0.3482 0.4133 0.5886 0.062 Uiso calc R 1 . .
H H7B 0.2847 0.2993 0.5575 0.062 Uiso calc R 1 . .
H H7C 0.2701 0.4722 0.5492 0.062 Uiso calc R 1 . .
C C8 0.28894(15) 0.6353(3) 0.44579(13) 0.0481(6) Uani d . 1 . .
H H8A 0.3204 0.7195 0.4620 0.072 Uiso calc R 1 . .
H H8B 0.2469 0.6208 0.4695 0.072 Uiso calc R 1 . .
H H8C 0.2672 0.6539 0.4034 0.072 Uiso calc R 1 . .
C C9 0.42049(18) 0.5852(3) 0.36886(12) 0.0565(7) Uani d . 1 . .
H H9A 0.4466 0.6702 0.3898 0.085 Uiso calc R 1 . .
H H9B 0.3735 0.6179 0.3427 0.085 Uiso calc R 1 . .
H H9C 0.4550 0.5375 0.3442 0.085 Uiso calc R 1 . .
C C10 0.51677(13) 0.2956(4) 0.42237(13) 0.0552(7) Uani d . 1 . .
H H10A 0.5587 0.3198 0.4552 0.083 Uiso calc R 1 . .
H H10B 0.5270 0.3410 0.3846 0.083 Uiso calc R 1 . .
H H10C 0.5135 0.1887 0.4173 0.083 Uiso calc R 1 . .
C C11 0.12841(11) 0.1238(2) 0.36245(8) 0.0307(4) Uani d . 1 . .
C C12 0.15773(12) -0.0043(2) 0.34017(9) 0.0346(4) Uani d . 1 . .
H H12 0.2105 -0.0293 0.3520 0.041 Uiso calc R 1 . .
C C13 0.10999(14) -0.0957(3) 0.30068(10) 0.0430(5) Uani d . 1 . .
H H13 0.1305 -0.1823 0.2855 0.052 Uiso calc R 1 . .
C C14 0.03307(15) -0.0612(3) 0.28344(11) 0.0491(6) Uani d . 1 . .
H H14 0.0009 -0.1233 0.2562 0.059 Uiso calc R 1 . .
C C15 0.00306(14) 0.0643(3) 0.30598(11) 0.0486(6) Uani d . 1 . .
H H15 -0.0500 0.0878 0.2945 0.058 Uiso calc R 1 . .
C C16 0.05041(12) 0.1562(3) 0.34542(10) 0.0400(5) Uani d . 1 . .
H H16 0.0293 0.2418 0.3609 0.048 Uiso calc R 1 . .
C C17 0.13699(10) 0.3886(2) 0.43291(9) 0.0309(4) Uani d . 1 . .
C C18 0.12363(11) 0.4305(2) 0.49036(11) 0.0365(4) Uani d . 1 . .
H H18 0.1408 0.3696 0.5243 0.044 Uiso calc R 1 . .
C C19 0.08509(13) 0.5620(3) 0.49828(13) 0.0479(6) Uani d . 1 . .
H H19 0.0764 0.5900 0.5376 0.057 Uiso calc R 1 . .
C C20 0.05979(14) 0.6505(3) 0.44984(16) 0.0576(7) Uani d . 1 . .
H H20 0.0343 0.7403 0.4556 0.069 Uiso calc R 1 . .
C C21 0.07135(14) 0.6091(3) 0.39243(15) 0.0560(7) Uani d . 1 . .
H H21 0.0530 0.6697 0.3587 0.067 Uiso calc R 1 . .
C C22 0.10972(13) 0.4791(3) 0.38403(12) 0.0437(5) Uani d . 1 . .
H H22 0.1175 0.4516 0.3444 0.052 Uiso calc R 1 . .
C C23 0.24435(13) 0.0107(2) 0.50082(9) 0.0353(4) Uani d . 1 . .
H H23A 0.2957 0.0434 0.4929 0.042 Uiso calc R 1 . .
H H23B 0.2295 -0.0776 0.4759 0.042 Uiso calc R 1 . .
C C24 0.24849(14) -0.0274(3) 0.56766(10) 0.0423(5) Uani d . 1 . .
H H24A 0.2678 0.0588 0.5925 0.051 Uiso calc R 1 . .
H H24B 0.2854 -0.1090 0.5780 0.051 Uiso calc R 1 . .
C C25 0.16975(15) -0.0720(3) 0.58253(10) 0.0454(5) Uani d . 1 . .
H H25A 0.1540 -0.1671 0.5629 0.055 Uiso calc R 1 . .
H H25B 0.1729 -0.0845 0.6269 0.055 Uiso calc R 1 . .
C C26 0.11003(13) 0.0447(3) 0.56040(10) 0.0424(5) Uani d . 1 . .
H H26A 0.1214 0.1352 0.5847 0.051 Uiso calc R 1 . .
H H26B 0.0582 0.0095 0.5661 0.051 Uiso calc R 1 . .
C C27 0.11023(11) 0.0792(2) 0.49367(9) 0.0342(4) Uani d . 1 . .
H H27A 0.0952 -0.0095 0.4690 0.041 Uiso calc R 1 . .
H H27B 0.0721 0.1574 0.4805 0.041 Uiso calc R 1 . .
C C28 0.24045(12) 0.1834(3) 0.24860(9) 0.0390(5) Uani d . 1 . .
C C29 0.28044(15) 0.0544(3) 0.24101(11) 0.0486(6) Uani d . 1 . .
H H29 0.3299 0.0391 0.2642 0.058 Uiso calc R 1 . .
C C30 0.24893(19) -0.0529(4) 0.19986(13) 0.0633(8) Uani d . 1 . .
H H30 0.2767 -0.1410 0.1956 0.076 Uiso calc R 1 . .
C C31 0.1786(2) -0.0315(4) 0.16586(13) 0.0688(9) Uani d . 1 . .
H H31 0.1574 -0.1042 0.1376 0.083 Uiso calc R 1 . .
C C32 0.13863(18) 0.0936(4) 0.17229(12) 0.0656(9) Uani d . 1 . .
H H32 0.0895 0.1075 0.1484 0.079 Uiso calc R 1 . .
C C33 0.16873(15) 0.2039(3) 0.21393(11) 0.0517(6) Uani d . 1 . .
H H33 0.1401 0.2909 0.2181 0.062 Uiso calc R 1 . .
C C34 0.37129(12) 0.3511(2) 0.26195(9) 0.0340(4) Uani d . 1 . .
C C35 0.43729(13) 0.2691(3) 0.27841(10) 0.0406(5) Uani d . 1 . .
H H35 0.4403 0.2018 0.3112 0.049 Uiso calc R 1 . .
C C36 0.49969(15) 0.2849(3) 0.24692(12) 0.0476(5) Uani d . 1 . .
H H36 0.5451 0.2283 0.2584 0.057 Uiso calc R 1 . .
C C37 0.49574(15) 0.3824(3) 0.19928(11) 0.0476(6) Uani d . 1 . .
H H37 0.5386 0.3946 0.1785 0.057 Uiso calc R 1 . .
C C38 0.42924(15) 0.4617(3) 0.18205(10) 0.0473(6) Uani d . 1 . .
H H38 0.4262 0.5274 0.1487 0.057 Uiso calc R 1 . .
C C39 0.36657(14) 0.4471(3) 0.21260(9) 0.0414(5) Uani d . 1 . .
H H39 0.3208 0.5020 0.2001 0.050 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'
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
P1 Ru P2 . . 96.11(2) ?
P1 Ru Cl1 . . 95.71(2) ?
P2 Ru Cl1 . . 90.94(2) ?
N1 P1 C11 . . 101.58(8) ?
N1 P1 C17 . . 100.22(8) ?
C11 P1 C17 . . 102.46(9) ?
Cl2 P2 C28 . . 99.68(8) ?
Cl2 P2 C34 . . 98.23(8) ?
C28 P2 C34 . . 95.83(9) ?
C3 Ru C4 . . 37.71(8) ?
C3 Ru C5 . . 62.42(8) ?
C4 Ru C5 . . 36.58(9) ?
C3 Ru C1 . . 62.41(8) ?
C4 Ru C1 . . 61.93(8) ?
C5 Ru C1 . . 37.56(8) ?
C3 Ru P2 . . 109.66(6) ?
C4 Ru P2 . . 92.38(6) ?
C5 Ru P2 . . 110.44(6) ?
C1 Ru P2 . . 147.97(6) ?
C3 Ru C2 . . 37.39(8) ?
C4 Ru C2 . . 61.63(8) ?
C5 Ru C2 . . 61.35(7) ?
C1 Ru C2 . . 36.24(7) ?
P2 Ru C2 . . 147.03(6) ?
C3 Ru P1 . . 102.36(6) ?
C4 Ru P1 . . 138.97(6) ?
C5 Ru P1 . . 152.42(5) ?
C1 Ru P1 . . 115.77(6) ?
C2 Ru P1 . . 92.32(5) ?
C3 Ru Cl1 . . 150.65(6) ?
C4 Ru Cl1 . . 124.27(6) ?
C5 Ru Cl1 . . 91.30(6) ?
C1 Ru Cl1 . . 88.98(6) ?
C2 Ru Cl1 . . 119.91(6) ?
N1 P1 Ru . . 115.71(6) ?
C17 P1 Ru . . 112.94(6) ?
C11 P1 Ru . . 121.08(6) ?
C34 P2 Ru . . 116.99(7) ?
C28 P2 Ru . . 125.98(7) ?
Cl2 P2 Ru . . 115.10(3) ?
C2 C1 C5 . . 107.78(19) ?
C2 C1 C6 . . 127.5(2) ?
C5 C1 C6 . . 124.4(2) ?
C2 C1 Ru . . 72.77(11) ?
C5 C1 Ru . . 71.18(11) ?
C6 C1 Ru . . 126.36(16) ?
C1 C2 C3 . . 108.58(18) ?
C1 C2 C7 . . 124.4(2) ?
C3 C2 C7 . . 126.2(2) ?
C1 C2 Ru . . 70.99(11) ?
C3 C2 Ru . . 68.85(11) ?
C7 C2 Ru . . 134.38(14) ?
C4 C3 C2 . . 107.00(19) ?
C4 C3 C8 . . 124.1(2) ?
C2 C3 C8 . . 127.1(2) ?
C4 C3 Ru . . 72.30(12) ?
C2 C3 Ru . . 73.76(11) ?
C8 C3 Ru . . 131.17(16) ?
C5 C4 C3 . . 108.50(19) ?
C5 C4 C9 . . 126.9(2) ?
C3 C4 C9 . . 123.9(2) ?
C5 C4 Ru . . 72.12(12) ?
C3 C4 Ru . . 69.99(11) ?
C9 C4 Ru . . 130.94(16) ?
C4 C5 C1 . . 107.90(18) ?
C4 C5 C10 . . 128.9(2) ?
C1 C5 C10 . . 122.4(2) ?
C4 C5 Ru . . 71.31(11) ?
C1 C5 Ru . . 71.26(11) ?
C10 C5 Ru . . 130.95(16) ?
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 ?
C16 C11 C12 . . 118.64(19) ?
C16 C11 P1 . . 124.58(17) ?
C12 C11 P1 . . 116.36(15) ?
C13 C12 C11 . . 120.3(2) ?
C13 C12 H12 . . 119.8 ?
C11 C12 H12 . . 119.8 ?
C14 C13 C12 . . 120.4(2) ?
C14 C13 H13 . . 119.8 ?
C12 C13 H13 . . 119.8 ?
C13 C14 C15 . . 119.7(2) ?
C13 C14 H14 . . 120.1 ?
C15 C14 H14 . . 120.1 ?
C14 C15 C16 . . 120.1(2) ?
C14 C15 H15 . . 119.9 ?
C16 C15 H15 . . 119.9 ?
C15 C16 C11 . . 120.7(2) ?
C15 C16 H16 . . 119.7 ?
C11 C16 H16 . . 119.7 ?
C22 C17 C18 . . 118.3(2) ?
C22 C17 P1 . . 118.87(17) ?
C18 C17 P1 . . 122.69(16) ?
C17 C18 C19 . . 120.3(2) ?
C17 C18 H18 . . 119.9 ?
C19 C18 H18 . . 119.9 ?
C20 C19 C18 . . 120.5(3) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 C21 . . 119.9(2) ?
C19 C20 H20 . . 120.1 ?
C21 C20 H20 . . 120.1 ?
C20 C21 C22 . . 120.1(2) ?
C20 C21 H21 . . 119.9 ?
C22 C21 H21 . . 119.9 ?
C21 C22 C17 . . 120.9(2) ?
C21 C22 H22 . . 119.6 ?
C17 C22 H22 . . 119.6 ?
N1 C23 C24 . . 110.12(17) ?
N1 C23 H23A . . 109.6 ?
C24 C23 H23A . . 109.6 ?
N1 C23 H23B . . 109.6 ?
C24 C23 H23B . . 109.6 ?
H23A C23 H23B . . 108.1 ?
C23 C24 C25 . . 111.50(19) ?
C23 C24 H24A . . 109.3 ?
C25 C24 H24A . . 109.3 ?
C23 C24 H24B . . 109.3 ?
C25 C24 H24B . . 109.3 ?
H24A C24 H24B . . 108.0 ?
C26 C25 C24 . . 110.18(19) ?
C26 C25 H25A . . 109.6 ?
C24 C25 H25A . . 109.6 ?
C26 C25 H25B . . 109.6 ?
C24 C25 H25B . . 109.6 ?
H25A C25 H25B . . 108.1 ?
C25 C26 C27 . . 110.92(19) ?
C25 C26 H26A . . 109.5 ?
C27 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
C27 C26 H26B . . 109.5 ?
H26A C26 H26B . . 108.0 ?
N1 C27 C26 . . 110.32(17) ?
N1 C27 H27A . . 109.6 ?
C26 C27 H27A . . 109.6 ?
N1 C27 H27B . . 109.6 ?
C26 C27 H27B . . 109.6 ?
H27A C27 H27B . . 108.1 ?
C33 C28 C29 . . 118.5(2) ?
C33 C28 P2 . . 125.3(2) ?
C29 C28 P2 . . 116.14(17) ?
C28 C29 C30 . . 121.0(3) ?
C28 C29 H29 . . 119.5 ?
C30 C29 H29 . . 119.5 ?
C31 C30 C29 . . 120.1(3) ?
C31 C30 H30 . . 120.0 ?
C29 C30 H30 . . 120.0 ?
C32 C31 C30 . . 120.0(3) ?
C32 C31 H31 . . 120.0 ?
C30 C31 H31 . . 120.0 ?
C31 C32 C33 . . 121.2(3) ?
C31 C32 H32 . . 119.4 ?
C33 C32 H32 . . 119.4 ?
C28 C33 C32 . . 119.2(3) ?
C28 C33 H33 . . 120.4 ?
C32 C33 H33 . . 120.4 ?
C35 C34 C39 . . 119.6(2) ?
C35 C34 P2 . . 117.25(16) ?
C39 C34 P2 . . 123.04(17) ?
C34 C35 C36 . . 120.1(2) ?
C34 C35 H35 . . 120.0 ?
C36 C35 H35 . . 120.0 ?
C37 C36 C35 . . 120.3(2) ?
C37 C36 H36 . . 119.8 ?
C35 C36 H36 . . 119.8 ?
C38 C37 C36 . . 119.5(2) ?
C38 C37 H37 . . 120.2 ?
C36 C37 H37 . . 120.2 ?
C37 C38 C39 . . 121.0(2) ?
C37 C38 H38 . . 119.5 ?
C39 C38 H38 . . 119.5 ?
C38 C39 C34 . . 119.5(2) ?
C38 C39 H39 . . 120.3 ?
C34 C39 H39 . . 120.3 ?
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
Ru C1 . 2.251(2) y
Ru C2 . 2.274(2) y
Ru C3 . 2.209(2) y
Ru C4 . 2.240(2) y
Ru C5 . 2.250(2) y
Ru P1 . 2.3303(5) y
Ru P2 . 2.2598(5) y
Ru Cl1 . 2.4587(5) y
P1 N1 . 1.7067(16) ?
P1 C11 . 1.844(2) ?
P1 C17 . 1.837(2) ?
P2 Cl2 . 2.1066(8) ?
P2 C28 . 1.846(2) ?
P2 C34 . 1.837(2) ?
N1 C23 . 1.470(2) ?
N1 C27 . 1.474(2) ?
C1 C2 . 1.408(3) ?
C1 C5 . 1.449(3) ?
C1 C6 . 1.494(3) ?
C2 C3 . 1.438(3) ?
C2 C7 . 1.501(3) ?
C3 C4 . 1.438(3) ?
C3 C8 . 1.494(3) ?
C4 C5 . 1.409(3) ?
C4 C9 . 1.506(3) ?
C5 C10 . 1.502(3) ?
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 C16 . 1.394(3) ?
C11 C12 . 1.397(3) ?
C12 C13 . 1.394(3) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.381(4) ?
C13 H13 . 0.9500 ?
C14 C15 . 1.385(4) ?
C14 H14 . 0.9500 ?
C15 C16 . 1.393(3) ?
C15 H15 . 0.9500 ?
C16 H16 . 0.9500 ?
C17 C22 . 1.393(3) ?
C17 C18 . 1.393(3) ?
C18 C19 . 1.399(3) ?
C18 H18 . 0.9500 ?
C19 C20 . 1.367(4) ?
C19 H19 . 0.9500 ?
C20 C21 . 1.382(4) ?
C20 H20 . 0.9500 ?
C21 C22 . 1.388(4) ?
C21 H21 . 0.9500 ?
C22 H22 . 0.9500 ?
C23 C24 . 1.524(3) ?
C23 H23A . 0.9900 ?
C23 H23B . 0.9900 ?
C24 C25 . 1.525(3) ?
C24 H24A . 0.9900 ?
C24 H24B . 0.9900 ?
C25 C26 . 1.520(4) ?
C25 H25A . 0.9900 ?
C25 H25B . 0.9900 ?
C26 C27 . 1.524(3) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 H27A . 0.9900 ?
C27 H27B . 0.9900 ?
C28 C33 . 1.385(3) ?
C28 C29 . 1.392(4) ?
C29 C30 . 1.396(4) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.359(5) ?
C30 H30 . 0.9500 ?
C31 C32 . 1.357(5) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.414(4) ?
C32 H32 . 0.9500 ?
C33 H33 . 0.9500 ?
C34 C35 . 1.379(3) ?
C34 C39 . 1.400(3) ?
C35 C36 . 1.397(3) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.379(4) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.375(4) ?
C37 H37 . 0.9500 ?
C38 C39 . 1.387(3) ?
C38 H38 . 0.9500 ?
C39 H39 . 0.9500 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C6 H6B Cl1 . 0.98 2.71 3.426(2) 131 n
C12 H12 Cl1 . 0.95 2.68 3.559(2) 154 n
C18 H18 N1 . 0.95 2.56 2.984(3) 107 n
C22 H22 Cl2 . 0.95 2.66 3.391(2) 135 n
C23 H23A Cl1 . 0.99 2.71 3.432(2) 130 n
C29 H29 Cl1 . 0.95 2.78 3.414(3) 125 n
C33 H33 Cl2 . 0.95 2.68 3.175(3) 113 n
C37 H37 Cl1 2_655 0.95 2.81 3.716(2) 159.3 n
C39 H39 Cl2 . 0.95 2.56 3.088(2) 115 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_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 Ru P1 N1 . . . . -90.96(9) ?
C4 Ru P1 N1 . . . . -101.90(11) ?
C5 Ru P1 N1 . . . . -38.14(16) ?
C1 Ru P1 N1 . . . . -25.85(9) ?
P2 Ru P1 N1 . . . . 157.33(6) ?
C2 Ru P1 N1 . . . . -54.59(8) ?
Cl1 Ru P1 N1 . . . . 65.77(6) ?
C3 Ru P1 C17 . . . . 23.72(9) ?
C4 Ru P1 C17 . . . . 12.79(12) ?
C5 Ru P1 C17 . . . . 76.55(16) ?
C1 Ru P1 C17 . . . . 88.84(10) ?
P2 Ru P1 C17 . . . . -87.98(7) ?
C2 Ru P1 C17 . . . . 60.10(9) ?
Cl1 Ru P1 C17 . . . . -179.54(7) ?
C3 Ru P1 C11 . . . . 145.64(10) ?
C4 Ru P1 C11 . . . . 134.71(12) ?
C5 Ru P1 C11 . . . . -161.54(16) ?
C1 Ru P1 C11 . . . . -149.24(10) ?
P2 Ru P1 C11 . . . . 33.93(8) ?
C2 Ru P1 C11 . . . . -177.99(10) ?
Cl1 Ru P1 C11 . . . . -57.62(8) ?
C3 Ru P2 C34 . . . . 80.02(10) ?
C4 Ru P2 C34 . . . . 45.70(10) ?
C5 Ru P2 C34 . . . . 13.08(11) ?
C1 Ru P2 C34 . . . . 10.91(14) ?
C2 Ru P2 C34 . . . . 81.63(13) ?
P1 Ru P2 C34 . . . . -174.49(8) ?
Cl1 Ru P2 C34 . . . . -78.66(8) ?
C3 Ru P2 C28 . . . . -159.27(11) ?
C4 Ru P2 C28 . . . . 166.41(11) ?
C5 Ru P2 C28 . . . . 133.79(11) ?
C1 Ru P2 C28 . . . . 131.61(14) ?
C2 Ru P2 C28 . . . . -157.67(13) ?
P1 Ru P2 C28 . . . . -53.79(10) ?
Cl1 Ru P2 C28 . . . . 42.05(10) ?
C3 Ru P2 Cl2 . . . . -34.56(7) ?
C4 Ru P2 Cl2 . . . . -68.88(7) ?
C5 Ru P2 Cl2 . . . . -101.50(7) ?
C1 Ru P2 Cl2 . . . . -103.67(11) ?
C2 Ru P2 Cl2 . . . . -32.95(10) ?
P1 Ru P2 Cl2 . . . . 70.92(3) ?
Cl1 Ru P2 Cl2 . . . . 166.76(3) ?
C17 P1 N1 C23 . . . . -161.77(15) ?
C11 P1 N1 C23 . . . . 93.12(16) ?
Ru P1 N1 C23 . . . . -40.00(16) ?
C17 P1 N1 C27 . . . . 62.39(16) ?
C11 P1 N1 C27 . . . . -42.73(16) ?
Ru P1 N1 C27 . . . . -175.85(12) ?
C3 Ru C1 C2 . . . . 36.55(12) ?
C4 Ru C1 C2 . . . . 79.42(14) ?
C5 Ru C1 C2 . . . . 116.33(19) ?
P2 Ru C1 C2 . . . . 119.67(12) ?
P1 Ru C1 C2 . . . . -54.36(13) ?
Cl1 Ru C1 C2 . . . . -150.20(12) ?
C3 Ru C1 C5 . . . . -79.78(14) ?
C4 Ru C1 C5 . . . . -36.91(13) ?
P2 Ru C1 C5 . . . . 3.34(19) ?
C2 Ru C1 C5 . . . . -116.33(19) ?
P1 Ru C1 C5 . . . . -170.69(11) ?
Cl1 Ru C1 C5 . . . . 93.46(12) ?
C3 Ru C1 C6 . . . . 160.9(2) ?
C4 Ru C1 C6 . . . . -156.3(2) ?
C5 Ru C1 C6 . . . . -119.4(2) ?
P2 Ru C1 C6 . . . . -116.03(19) ?
C2 Ru C1 C6 . . . . 124.3(3) ?
P1 Ru C1 C6 . . . . 69.9(2) ?
Cl1 Ru C1 C6 . . . . -25.90(19) ?
C5 C1 C2 C3 . . . . 4.2(2) ?
C6 C1 C2 C3 . . . . 178.2(2) ?
Ru C1 C2 C3 . . . . -58.77(14) ?
C5 C1 C2 C7 . . . . -165.66(19) ?
C6 C1 C2 C7 . . . . 8.4(3) ?
Ru C1 C2 C7 . . . . 131.4(2) ?
C5 C1 C2 Ru . . . . 62.99(13) ?
C6 C1 C2 Ru . . . . -123.0(2) ?
C3 Ru C2 C1 . . . . -119.64(18) ?
C4 Ru C2 C1 . . . . -80.35(14) ?
C5 Ru C2 C1 . . . . -38.50(13) ?
P2 Ru C2 C1 . . . . -122.13(13) ?
P1 Ru C2 C1 . . . . 132.90(12) ?
Cl1 Ru C2 C1 . . . . 34.97(14) ?
C4 Ru C2 C3 . . . . 39.29(12) ?
C5 Ru C2 C3 . . . . 81.14(13) ?
C1 Ru C2 C3 . . . . 119.64(18) ?
P2 Ru C2 C3 . . . . -2.49(17) ?
P1 Ru C2 C3 . . . . -107.45(11) ?
Cl1 Ru C2 C3 . . . . 154.61(10) ?
C3 Ru C2 C7 . . . . 120.4(3) ?
C4 Ru C2 C7 . . . . 159.7(3) ?
C5 Ru C2 C7 . . . . -158.4(3) ?
C1 Ru C2 C7 . . . . -119.9(3) ?
P2 Ru C2 C7 . . . . 117.9(2) ?
P1 Ru C2 C7 . . . . 13.0(2) ?
Cl1 Ru C2 C7 . . . . -85.0(2) ?
C1 C2 C3 C4 . . . . -5.0(2) ?
C7 C2 C3 C4 . . . . 164.60(19) ?
Ru C2 C3 C4 . . . . -65.15(14) ?
C1 C2 C3 C8 . . . . -170.2(2) ?
C7 C2 C3 C8 . . . . -0.5(3) ?
Ru C2 C3 C8 . . . . 129.7(2) ?
C1 C2 C3 Ru . . . . 60.10(14) ?
C7 C2 C3 Ru . . . . -130.3(2) ?
C5 Ru C3 C4 . . . . 36.34(13) ?
C1 Ru C3 C4 . . . . 78.93(14) ?
P2 Ru C3 C4 . . . . -67.07(13) ?
C2 Ru C3 C4 . . . . 114.37(18) ?
P1 Ru C3 C4 . . . . -168.26(12) ?
Cl1 Ru C3 C4 . . . . 65.05(18) ?
C4 Ru C3 C2 . . . . -114.37(18) ?
C5 Ru C3 C2 . . . . -78.03(13) ?
C1 Ru C3 C2 . . . . -35.44(11) ?
P2 Ru C3 C2 . . . . 178.56(10) ?
P1 Ru C3 C2 . . . . 77.37(11) ?
Cl1 Ru C3 C2 . . . . -49.32(18) ?
C4 Ru C3 C8 . . . . 120.2(3) ?
C5 Ru C3 C8 . . . . 156.5(2) ?
C1 Ru C3 C8 . . . . -160.9(2) ?
P2 Ru C3 C8 . . . . 53.1(2) ?
C2 Ru C3 C8 . . . . -125.4(3) ?
P1 Ru C3 C8 . . . . -48.1(2) ?
Cl1 Ru C3 C8 . . . . -174.74(16) ?
C2 C3 C4 C5 . . . . 3.9(2) ?
C8 C3 C4 C5 . . . . 169.6(2) ?
Ru C3 C4 C5 . . . . -62.19(15) ?
C2 C3 C4 C9 . . . . -167.3(2) ?
C8 C3 C4 C9 . . . . -1.7(3) ?
Ru C3 C4 C9 . . . . 126.6(2) ?
C2 C3 C4 Ru . . . . 66.14(13) ?
C8 C3 C4 Ru . . . . -128.2(2) ?
C3 Ru C4 C5 . . . . 118.19(18) ?
C1 Ru C4 C5 . . . . 37.90(12) ?
P2 Ru C4 C5 . . . . -122.04(12) ?
C2 Ru C4 C5 . . . . 79.24(13) ?
P1 Ru C4 C5 . . . . 135.82(11) ?
Cl1 Ru C4 C5 . . . . -29.28(14) ?
C5 Ru C4 C3 . . . . -118.19(18) ?
C1 Ru C4 C3 . . . . -80.29(14) ?
P2 Ru C4 C3 . . . . 119.77(12) ?
C2 Ru C4 C3 . . . . -38.95(12) ?
P1 Ru C4 C3 . . . . 17.63(17) ?
Cl1 Ru C4 C3 . . . . -147.47(11) ?
C3 Ru C4 C9 . . . . -118.1(3) ?
C5 Ru C4 C9 . . . . 123.8(3) ?
C1 Ru C4 C9 . . . . 161.7(3) ?
P2 Ru C4 C9 . . . . 1.7(2) ?
C2 Ru C4 C9 . . . . -157.0(3) ?
P1 Ru C4 C9 . . . . -100.4(2) ?
Cl1 Ru C4 C9 . . . . 94.5(3) ?
C3 C4 C5 C1 . . . . -1.4(2) ?
C9 C4 C5 C1 . . . . 169.5(2) ?
Ru C4 C5 C1 . . . . -62.25(14) ?
C3 C4 C5 C10 . . . . -171.1(2) ?
C9 C4 C5 C10 . . . . -0.2(4) ?
Ru C4 C5 C10 . . . . 128.0(2) ?
C3 C4 C5 Ru . . . . 60.84(14) ?
C9 C4 C5 Ru . . . . -128.2(2) ?
C2 C1 C5 C4 . . . . -1.7(2) ?
C6 C1 C5 C4 . . . . -176.0(2) ?
Ru C1 C5 C4 . . . . 62.28(14) ?
C2 C1 C5 C10 . . . . 168.8(2) ?
C6 C1 C5 C10 . . . . -5.5(3) ?
Ru C1 C5 C10 . . . . -127.2(2) ?
C2 C1 C5 Ru . . . . -64.02(14) ?
C6 C1 C5 Ru . . . . 121.7(2) ?
C3 Ru C5 C4 . . . . -37.47(12) ?
C1 Ru C5 C4 . . . . -117.22(18) ?
P2 Ru C5 C4 . . . . 64.67(12) ?
C2 Ru C5 C4 . . . . -80.07(13) ?
P1 Ru C5 C4 . . . . -98.89(17) ?
Cl1 Ru C5 C4 . . . . 156.15(12) ?
C3 Ru C5 C1 . . . . 79.75(13) ?
C4 Ru C5 C1 . . . . 117.22(18) ?
P2 Ru C5 C1 . . . . -178.11(11) ?
C2 Ru C5 C1 . . . . 37.14(12) ?
P1 Ru C5 C1 . . . . 18.3(2) ?
Cl1 Ru C5 C1 . . . . -86.63(12) ?
C3 Ru C5 C10 . . . . -163.2(3) ?
C4 Ru C5 C10 . . . . -125.7(3) ?
C1 Ru C5 C10 . . . . 117.1(3) ?
P2 Ru C5 C10 . . . . -61.1(3) ?
C2 Ru C5 C10 . . . . 154.2(3) ?
P1 Ru C5 C10 . . . . 135.4(2) ?
Cl1 Ru C5 C10 . . . . 30.4(2) ?
N1 P1 C11 C16 . . . . 92.25(18) ?
C17 P1 C11 C16 . . . . -11.1(2) ?
Ru P1 C11 C16 . . . . -137.91(16) ?
N1 P1 C11 C12 . . . . -80.18(16) ?
C17 P1 C11 C12 . . . . 176.48(15) ?
Ru P1 C11 C12 . . . . 49.67(17) ?
C16 C11 C12 C13 . . . . 1.4(3) ?
P1 C11 C12 C13 . . . . 174.28(16) ?
C11 C12 C13 C14 . . . . -0.4(3) ?
C12 C13 C14 C15 . . . . -0.6(3) ?
C13 C14 C15 C16 . . . . 0.6(4) ?
C14 C15 C16 C11 . . . . 0.3(4) ?
C12 C11 C16 C15 . . . . -1.3(3) ?
P1 C11 C16 C15 . . . . -173.59(17) ?
N1 P1 C17 C22 . . . . -162.32(17) ?
C11 P1 C17 C22 . . . . -57.91(18) ?
Ru P1 C17 C22 . . . . 73.97(17) ?
N1 P1 C17 C18 . . . . 21.93(18) ?
C11 P1 C17 C18 . . . . 126.33(17) ?
Ru P1 C17 C18 . . . . -101.79(16) ?
C22 C17 C18 C19 . . . . -1.3(3) ?
P1 C17 C18 C19 . . . . 174.52(17) ?
C17 C18 C19 C20 . . . . 0.3(3) ?
C18 C19 C20 C21 . . . . 0.9(4) ?
C19 C20 C21 C22 . . . . -1.1(4) ?
C20 C21 C22 C17 . . . . 0.1(4) ?
C18 C17 C22 C21 . . . . 1.1(3) ?
P1 C17 C22 C21 . . . . -174.87(18) ?
C27 N1 C23 C24 . . . . -61.0(2) ?
P1 N1 C23 C24 . . . . 160.01(15) ?
N1 C23 C24 C25 . . . . 56.8(3) ?
C23 C24 C25 C26 . . . . -52.6(3) ?
C24 C25 C26 C27 . . . . 52.8(3) ?
C23 N1 C27 C26 . . . . 61.7(2) ?
P1 N1 C27 C26 . . . . -159.53(15) ?
C25 C26 C27 N1 . . . . -57.6(3) ?
C34 P2 C28 C33 . . . . -115.1(2) ?
Cl2 P2 C28 C33 . . . . -15.7(2) ?
Ru P2 C28 C33 . . . . 115.29(19) ?
C34 P2 C28 C29 . . . . 62.84(19) ?
Cl2 P2 C28 C29 . . . . 162.24(16) ?
Ru P2 C28 C29 . . . . -66.80(19) ?
C33 C28 C29 C30 . . . . -0.6(4) ?
P2 C28 C29 C30 . . . . -178.6(2) ?
C28 C29 C30 C31 . . . . 0.9(4) ?
C29 C30 C31 C32 . . . . -0.6(5) ?
C30 C31 C32 C33 . . . . 0.1(5) ?
C29 C28 C33 C32 . . . . 0.1(3) ?
P2 C28 C33 C32 . . . . 177.94(19) ?
C31 C32 C33 C28 . . . . 0.2(4) ?
C28 P2 C34 C35 . . . . -94.28(19) ?
Cl2 P2 C34 C35 . . . . 165.03(17) ?
Ru P2 C34 C35 . . . . 41.3(2) ?
C28 P2 C34 C39 . . . . 81.0(2) ?
Cl2 P2 C34 C39 . . . . -19.66(19) ?
Ru P2 C34 C39 . . . . -143.34(16) ?
C39 C34 C35 C36 . . . . 1.6(4) ?
P2 C34 C35 C36 . . . . 177.13(19) ?
C34 C35 C36 C37 . . . . 0.0(4) ?
C35 C36 C37 C38 . . . . -1.4(4) ?
C36 C37 C38 C39 . . . . 1.2(4) ?
C37 C38 C39 C34 . . . . 0.5(4) ?
C35 C34 C39 C38 . . . . -1.9(3) ?
P2 C34 C39 C38 . . . . -177.08(18) ?
