#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:16:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179102 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/64/4306425.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_4306425
loop_
_publ_author_name
'Nicole L. Fry'
'Michael J. Rose'
'Crystal Nyitray'
'Pradip K. Mascharak'
_publ_contact_author_address
;
Department of Chemistry and Biochemistry,
University of California, Santa Cruz,
1156 High Street,
Santa Cruz, CA 95064
USA
;
_publ_contact_author_email       pradip@chemsitry.ucsc.edu
_publ_contact_author_fax         '+1 831 459 2935'
_publ_contact_author_name        'Pradip Mascharak'
_publ_contact_author_phone       '+1 831 459 4251'
_publ_section_title
;
Facile Ligand Oxidation and Ring Nitration in Ruthenium Complexes Derived
from a Ligand with Dicarboxamide-N and Phosphine-P Donors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11604
_journal_page_last               11610
_journal_paper_doi               10.1021/ic801243a
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C44 H32 Cl2 N2 O2 P2 Ru'
_chemical_formula_sum            'C44 H32 Cl2 N2 O2 P2 Ru'
_chemical_formula_weight         854.63
_chemical_name_common            '[(dppQ)Ru(Cl)2] (1)'
_chemical_name_systematic
; 
 ? 
;
_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                 105.959(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.8868(15)
_cell_length_b                   15.8457(18)
_cell_length_c                   18.982(2)
_cell_measurement_reflns_used    1861
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      2.80
_cell_volume                     3726.7(7)
_computing_cell_refinement       'Bruker SAINT v7.33A'
_computing_data_collection       'Bruker APEX-II v2.1'
_computing_data_reduction        'Bruker SAINT v7.33A'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 83.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       ω/2θ-scans
_diffrn_radiation_monochromator  'channel-cut Si-<111> crystal'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.1368
_diffrn_reflns_av_sigmaI/netI    0.1121
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36318
_diffrn_reflns_theta_full        29.03
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9263
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS, 2004'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       0.0040(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0517P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1055
_refine_ls_wR_factor_ref         0.1353
_reflns_number_gt                4117
_reflns_number_total             7648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801243a_si_002_2.cif
_cod_data_source_block           xsc07101
_cod_original_cell_volume        3726.8(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4306425
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_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.39529(4) -0.24300(3) 0.83772(2) 0.02537(14) Uani 1 1 d . . .
Cl1 Cl 0.37723(12) -0.38903(8) 0.86755(8) 0.0328(3) Uani 1 1 d . . .
Cl2 Cl 0.39895(12) -0.19885(8) 0.95971(8) 0.0326(3) Uani 1 1 d . . .
P1 P 0.20441(12) -0.24579(10) 0.79856(8) 0.0305(3) Uani 1 1 d . . .
P2 P 0.58618(12) -0.24556(9) 0.87732(8) 0.0269(3) Uani 1 1 d . . .
O1 O 0.3975(4) -0.3803(2) 0.6711(2) 0.0414(11) Uani 1 1 d . . .
O2 O 0.4166(3) 0.0019(2) 0.8505(2) 0.0381(11) Uani 1 1 d . . .
N1 N 0.3727(3) -0.2604(3) 0.7318(2) 0.0260(10) Uani 1 1 d . . .
N2 N 0.4342(4) -0.1299(3) 0.8063(2) 0.0252(10) Uani 1 1 d . . .
C1 C 0.3367(5) -0.3398(4) 0.6966(3) 0.0326(14) Uani 1 1 d . . .
C2 C 0.3909(4) -0.1945(3) 0.6908(3) 0.0275(13) Uani 1 1 d . . .
C3 C 0.3769(4) -0.1925(3) 0.6146(3) 0.0287(13) Uani 1 1 d . . .
H3A H 0.3505 -0.2405 0.5851 0.034 Uiso 1 1 calc R . .
C4 C 0.4014(5) -0.1216(3) 0.5845(3) 0.0304(13) Uani 1 1 d . . .
H4A H 0.3912 -0.1199 0.5330 0.037 Uiso 1 1 calc R . .
C5 C 0.4421(5) -0.0488(3) 0.6266(3) 0.0296(13) Uani 1 1 d . . .
H5A H 0.4586 0.0001 0.6028 0.035 Uiso 1 1 calc R . .
C6 C 0.4579(5) -0.0477(3) 0.7001(3) 0.0296(13) Uani 1 1 d . . .
H6A H 0.4879 0.0005 0.7282 0.036 Uiso 1 1 calc R . .
C7 C 0.4285(4) -0.1205(3) 0.7343(3) 0.0268(12) Uani 1 1 d . . .
C8 C 0.4704(5) -0.0619(3) 0.8573(3) 0.0319(14) Uani 1 1 d . . .
C11 C 0.1616(5) -0.3370(4) 0.7371(3) 0.0335(14) Uani 1 1 d . . .
C12 C 0.2276(5) -0.3694(4) 0.6956(3) 0.0360(14) Uani 1 1 d . . .
C13 C 0.1891(5) -0.4365(4) 0.6477(3) 0.0426(16) Uani 1 1 d . . .
H13A H 0.2321 -0.4572 0.6180 0.051 Uiso 1 1 calc R . .
C14 C 0.0909(6) -0.4731(5) 0.6423(4) 0.055(2) Uani 1 1 d . . .
H14A H 0.0670 -0.5189 0.6096 0.066 Uiso 1 1 calc R . .
C15 C 0.0273(6) -0.4437(5) 0.6840(4) 0.054(2) Uani 1 1 d . . .
H15A H -0.0406 -0.4692 0.6807 0.064 Uiso 1 1 calc R . .
C16 C 0.0626(5) -0.3763(4) 0.7311(3) 0.0455(17) Uani 1 1 d . . .
H16A H 0.0182 -0.3562 0.7600 0.055 Uiso 1 1 calc R . .
C21 C 0.1261(5) -0.2521(4) 0.8648(3) 0.0361(13) Uani 1 1 d . . .
C22 C 0.0291(6) -0.2098(4) 0.8559(4) 0.0512(18) Uani 1 1 d . . .
H22A H 0.0021 -0.1749 0.8142 0.061 Uiso 1 1 calc R . .
C23 C -0.0289(6) -0.2176(5) 0.9070(4) 0.061(2) Uani 1 1 d . . .
H23A H -0.0956 -0.1887 0.8997 0.073 Uiso 1 1 calc R . .
C24 C 0.0099(5) -0.2674(4) 0.9688(4) 0.0485(18) Uani 1 1 d . . .
H24A H -0.0291 -0.2715 1.0045 0.058 Uiso 1 1 calc R . .
C25 C 0.1070(5) -0.3117(4) 0.9783(3) 0.0441(17) Uani 1 1 d . . .
H25A H 0.1333 -0.3471 1.0198 0.053 Uiso 1 1 calc R . .
C26 C 0.1640(5) -0.3034(4) 0.9269(3) 0.0394(15) Uani 1 1 d . . .
H26A H 0.2302 -0.3329 0.9336 0.047 Uiso 1 1 calc R . .
C31 C 0.1449(5) -0.1563(4) 0.7401(3) 0.0375(15) Uani 1 1 d . . .
C32 C 0.0599(6) -0.1657(4) 0.6769(3) 0.0475(18) Uani 1 1 d . . .
H32A H 0.0316 -0.2202 0.6621 0.057 Uiso 1 1 calc R . .
C33 C 0.0166(6) -0.0956(5) 0.6355(4) 0.059(2) Uani 1 1 d . . .
H33A H -0.0432 -0.1022 0.5935 0.071 Uiso 1 1 calc R . .
C34 C 0.0594(7) -0.0165(5) 0.6547(4) 0.061(2) Uani 1 1 d . . .
H34A H 0.0299 0.0312 0.6258 0.073 Uiso 1 1 calc R . .
C35 C 0.1456(6) -0.0072(4) 0.7164(4) 0.055(2) Uani 1 1 d . . .
H35A H 0.1766 0.0469 0.7296 0.066 Uiso 1 1 calc R . .
C36 C 0.1867(5) -0.0771(4) 0.7591(4) 0.0414(16) Uani 1 1 d . . .
H36A H 0.2448 -0.0700 0.8021 0.050 Uiso 1 1 calc R . .
C41 C 0.6331(5) -0.1492(3) 0.9296(3) 0.0289(13) Uani 1 1 d . . .
C42 C 0.5727(5) -0.0732(4) 0.9165(3) 0.0295(13) Uani 1 1 d . . .
C43 C 0.6097(5) -0.0032(4) 0.9604(3) 0.0312(14) Uani 1 1 d . . .
H43A H 0.5685 0.0474 0.9525 0.037 Uiso 1 1 calc R . .
C44 C 0.7058(5) -0.0063(4) 1.0157(3) 0.0382(15) Uani 1 1 d . . .
H44A H 0.7299 0.0417 1.0457 0.046 Uiso 1 1 calc R . .
C45 C 0.7658(5) -0.0791(4) 1.0269(3) 0.0388(15) Uani 1 1 d . . .
H45A H 0.8326 -0.0808 1.0640 0.047 Uiso 1 1 calc R . .
C46 C 0.7298(5) -0.1496(4) 0.9848(3) 0.0359(15) Uani 1 1 d . . .
H46A H 0.7721 -0.1996 0.9937 0.043 Uiso 1 1 calc R . .
C51 C 0.6473(5) -0.2399(3) 0.8014(3) 0.0298(12) Uani 1 1 d . . .
C52 C 0.6328(5) -0.3082(3) 0.7520(3) 0.0316(14) Uani 1 1 d . . .
H52A H 0.5941 -0.3568 0.7596 0.038 Uiso 1 1 calc R . .
C53 C 0.6754(5) -0.3042(4) 0.6920(3) 0.0401(16) Uani 1 1 d . . .
H53A H 0.6654 -0.3501 0.6586 0.048 Uiso 1 1 calc R . .
C54 C 0.7317(5) -0.2341(4) 0.6812(3) 0.0415(15) Uani 1 1 d . . .
H54A H 0.7619 -0.2323 0.6409 0.050 Uiso 1 1 calc R . .
C55 C 0.7448(6) -0.1669(4) 0.7280(3) 0.0444(17) Uani 1 1 d . . .
H55A H 0.7825 -0.1182 0.7194 0.053 Uiso 1 1 calc R . .
C56 C 0.7036(5) -0.1693(3) 0.7877(3) 0.0349(14) Uani 1 1 d . . .
H56A H 0.7137 -0.1224 0.8199 0.042 Uiso 1 1 calc R . .
C61 C 0.6535(5) -0.3305(3) 0.9360(3) 0.0304(13) Uani 1 1 d . . .
C62 C 0.6157(5) -0.3521(3) 0.9957(3) 0.0325(14) Uani 1 1 d . . .
H62A H 0.5574 -0.3214 1.0048 0.039 Uiso 1 1 calc R . .
C63 C 0.6625(5) -0.4182(3) 1.0421(3) 0.0328(14) Uani 1 1 d . . .
H63A H 0.6354 -0.4329 1.0822 0.039 Uiso 1 1 calc R . .
C64 C 0.7482(5) -0.4624(4) 1.0297(3) 0.0347(14) Uani 1 1 d . . .
H64A H 0.7805 -0.5073 1.0614 0.042 Uiso 1 1 calc R . .
C65 C 0.7869(5) -0.4407(4) 0.9706(3) 0.0362(15) Uani 1 1 d . . .
H65A H 0.8460 -0.4709 0.9621 0.043 Uiso 1 1 calc R . .
C66 C 0.7402(5) -0.3753(3) 0.9239(3) 0.0329(14) Uani 1 1 d . . .
H66A H 0.7674 -0.3611 0.8837 0.039 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0020 0.0020 '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 -0.0031 0.0040 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O -0.0042 0.0074 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2090 0.9825 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1013 0.1134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1408 0.1896 '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
_geom_angle_publ_flag
N1 Ru1 N2 78.42(17) . . ?
N1 Ru1 P1 80.08(13) . . ?
N2 Ru1 P1 104.36(14) . . ?
N1 Ru1 P2 99.83(13) . . ?
N2 Ru1 P2 77.61(14) . . ?
P1 Ru1 P2 177.94(5) . . ?
N1 Ru1 Cl2 168.74(13) . . ?
N2 Ru1 Cl2 94.95(13) . . ?
P1 Ru1 Cl2 92.95(5) . . ?
P2 Ru1 Cl2 87.46(5) . . ?
N1 Ru1 Cl1 96.26(13) . . ?
N2 Ru1 Cl1 168.91(13) . . ?
P1 Ru1 Cl1 84.07(5) . . ?
P2 Ru1 Cl1 93.90(5) . . ?
Cl2 Ru1 Cl1 91.76(5) . . ?
C21 P1 C31 104.0(3) . . ?
C21 P1 C11 105.5(3) . . ?
C31 P1 C11 102.7(3) . . ?
C21 P1 Ru1 120.69(19) . . ?
C31 P1 Ru1 113.7(2) . . ?
C11 P1 Ru1 108.5(2) . . ?
C61 P2 C51 106.5(3) . . ?
C61 P2 C41 104.8(3) . . ?
C51 P2 C41 103.7(3) . . ?
C61 P2 Ru1 119.28(19) . . ?
C51 P2 Ru1 112.66(19) . . ?
C41 P2 Ru1 108.5(2) . . ?
C2 N1 C1 119.3(4) . . ?
C2 N1 Ru1 118.5(4) . . ?
C1 N1 Ru1 122.3(3) . . ?
C7 N2 C8 120.8(4) . . ?
C7 N2 Ru1 116.8(3) . . ?
C8 N2 Ru1 122.3(3) . . ?
O1 C1 N1 119.1(5) . . ?
O1 C1 C12 122.9(5) . . ?
N1 C1 C12 117.9(5) . . ?
N1 C2 C3 127.7(5) . . ?
N1 C2 C7 112.3(5) . . ?
C3 C2 C7 120.0(5) . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 122.5(5) . . ?
C3 C4 H4A 118.7 . . ?
C5 C4 H4A 118.7 . . ?
C6 C5 C4 121.2(5) . . ?
C6 C5 H5A 119.4 . . ?
C4 C5 H5A 119.4 . . ?
C5 C6 C7 118.4(5) . . ?
C5 C6 H6A 120.8 . . ?
C7 C6 H6A 120.8 . . ?
N2 C7 C6 126.9(5) . . ?
N2 C7 C2 113.9(5) . . ?
C6 C7 C2 119.2(5) . . ?
O2 C8 N2 118.9(5) . . ?
O2 C8 C42 122.8(5) . . ?
N2 C8 C42 118.3(5) . . ?
C16 C11 C12 118.1(6) . . ?
C16 C11 P1 120.6(5) . . ?
C12 C11 P1 121.3(5) . . ?
C13 C12 C11 118.8(6) . . ?
C13 C12 C1 114.6(6) . . ?
C11 C12 C1 126.6(5) . . ?
C14 C13 C12 121.7(6) . . ?
C14 C13 H13A 119.2 . . ?
C12 C13 H13A 119.2 . . ?
C15 C14 C13 120.1(6) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 119.5(6) . . ?
C14 C15 H15A 120.3 . . ?
C16 C15 H15A 120.3 . . ?
C15 C16 C11 121.8(6) . . ?
C15 C16 H16A 119.1 . . ?
C11 C16 H16A 119.1 . . ?
C22 C21 C26 118.4(6) . . ?
C22 C21 P1 122.9(5) . . ?
C26 C21 P1 118.7(5) . . ?
C23 C22 C21 121.0(6) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C22 C23 C24 120.4(6) . . ?
C22 C23 H23A 119.8 . . ?
C24 C23 H23A 119.8 . . ?
C23 C24 C25 119.6(6) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C26 C25 C24 119.4(6) . . ?
C26 C25 H25A 120.3 . . ?
C24 C25 H25A 120.3 . . ?
C25 C26 C21 121.3(6) . . ?
C25 C26 H26A 119.4 . . ?
C21 C26 H26A 119.4 . . ?
C36 C31 C32 118.8(6) . . ?
C36 C31 P1 118.6(5) . . ?
C32 C31 P1 122.6(5) . . ?
C33 C32 C31 120.1(7) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C34 C33 C32 120.6(7) . . ?
C34 C33 H33A 119.7 . . ?
C32 C33 H33A 119.7 . . ?
C33 C34 C35 119.4(7) . . ?
C33 C34 H34A 120.3 . . ?
C35 C34 H34A 120.3 . . ?
C34 C35 C36 119.9(7) . . ?
C34 C35 H35A 120.1 . . ?
C36 C35 H35A 120.1 . . ?
C31 C36 C35 121.1(7) . . ?
C31 C36 H36A 119.5 . . ?
C35 C36 H36A 119.5 . . ?
C46 C41 C42 118.1(5) . . ?
C46 C41 P2 120.0(4) . . ?
C42 C41 P2 121.9(4) . . ?
C43 C42 C41 119.4(5) . . ?
C43 C42 C8 116.3(5) . . ?
C41 C42 C8 124.3(5) . . ?
C44 C43 C42 120.9(6) . . ?
C44 C43 H43A 119.5 . . ?
C42 C43 H43A 119.5 . . ?
C45 C44 C43 119.7(5) . . ?
C45 C44 H44A 120.2 . . ?
C43 C44 H44A 120.2 . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45A 119.8 . . ?
C46 C45 H45A 119.8 . . ?
C45 C46 C41 121.5(6) . . ?
C45 C46 H46A 119.2 . . ?
C41 C46 H46A 119.2 . . ?
C56 C51 C52 118.1(5) . . ?
C56 C51 P2 123.1(4) . . ?
C52 C51 P2 118.7(4) . . ?
C53 C52 C51 119.9(5) . . ?
C53 C52 H52A 120.0 . . ?
C51 C52 H52A 120.0 . . ?
C54 C53 C52 120.1(6) . . ?
C54 C53 H53A 120.0 . . ?
C52 C53 H53A 120.0 . . ?
C55 C54 C53 120.6(6) . . ?
C55 C54 H54A 119.7 . . ?
C53 C54 H54A 119.7 . . ?
C54 C55 C56 120.4(6) . . ?
C54 C55 H55A 119.8 . . ?
C56 C55 H55A 119.8 . . ?
C55 C56 C51 120.9(5) . . ?
C55 C56 H56A 119.5 . . ?
C51 C56 H56A 119.5 . . ?
C62 C61 C66 118.9(5) . . ?
C62 C61 P2 117.8(4) . . ?
C66 C61 P2 123.2(4) . . ?
C61 C62 C63 120.7(6) . . ?
C61 C62 H62A 119.7 . . ?
C63 C62 H62A 119.7 . . ?
C64 C63 C62 120.1(5) . . ?
C64 C63 H63A 120.0 . . ?
C62 C63 H63A 120.0 . . ?
C63 C64 C65 119.5(5) . . ?
C63 C64 H64A 120.2 . . ?
C65 C64 H64A 120.2 . . ?
C66 C65 C64 120.7(6) . . ?
C66 C65 H65A 119.6 . . ?
C64 C65 H65A 119.6 . . ?
C65 C66 C61 120.1(5) . . ?
C65 C66 H66A 120.0 . . ?
C61 C66 H66A 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N1 1.970(4) . ?
Ru1 N2 1.995(4) . ?
Ru1 P1 2.3664(16) . ?
Ru1 P2 2.3667(16) . ?
Ru1 Cl2 2.4070(14) . ?
Ru1 Cl1 2.4087(14) . ?
P1 C21 1.818(6) . ?
P1 C31 1.834(6) . ?
P1 C11 1.844(6) . ?
P2 C61 1.809(6) . ?
P2 C51 1.825(5) . ?
P2 C41 1.831(6) . ?
O1 C1 1.212(7) . ?
O2 C8 1.213(6) . ?
N1 C2 1.361(7) . ?
N1 C1 1.440(7) . ?
N2 C7 1.357(6) . ?
N2 C8 1.438(7) . ?
C1 C12 1.477(8) . ?
C2 C3 1.408(7) . ?
C2 C7 1.439(7) . ?
C3 C4 1.336(7) . ?
C3 H3A 0.9500 . ?
C4 C5 1.420(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.353(7) . ?
C5 H5A 0.9500 . ?
C6 C7 1.426(7) . ?
C6 H6A 0.9500 . ?
C8 C42 1.489(8) . ?
C11 C16 1.396(8) . ?
C11 C12 1.406(8) . ?
C12 C13 1.399(8) . ?
C13 C14 1.369(9) . ?
C13 H13A 0.9500 . ?
C14 C15 1.369(9) . ?
C14 H14A 0.9500 . ?
C15 C16 1.387(9) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C21 C22 1.388(8) . ?
C21 C26 1.404(8) . ?
C22 C23 1.382(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(9) . ?
C23 H23A 0.9500 . ?
C24 C25 1.402(8) . ?
C24 H24A 0.9500 . ?
C25 C26 1.381(8) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
C31 C36 1.375(8) . ?
C31 C32 1.392(8) . ?
C32 C33 1.386(9) . ?
C32 H32A 0.9500 . ?
C33 C34 1.378(10) . ?
C33 H33A 0.9500 . ?
C34 C35 1.383(10) . ?
C34 H34A 0.9500 . ?
C35 C36 1.388(8) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C41 C46 1.390(8) . ?
C41 C42 1.419(8) . ?
C42 C43 1.390(7) . ?
C43 C44 1.387(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.372(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.378(8) . ?
C45 H45A 0.9500 . ?
C46 H46A 0.9500 . ?
C51 C56 1.396(7) . ?
C51 C52 1.409(7) . ?
C52 C53 1.394(8) . ?
C52 H52A 0.9500 . ?
C53 C54 1.373(8) . ?
C53 H53A 0.9500 . ?
C54 C55 1.367(8) . ?
C54 H54A 0.9500 . ?
C55 C56 1.376(8) . ?
C55 H55A 0.9500 . ?
C56 H56A 0.9500 . ?
C61 C62 1.393(7) . ?
C61 C66 1.395(8) . ?
C62 C63 1.395(8) . ?
C62 H62A 0.9500 . ?
C63 C64 1.380(8) . ?
C63 H63A 0.9500 . ?
C64 C65 1.390(8) . ?
C64 H64A 0.9500 . ?
C65 C66 1.389(8) . ?
C65 H65A 0.9500 . ?
C66 H66A 0.9500 . ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ru1 P1 C21 169.0(3) . . . . ?
N2 Ru1 P1 C21 -115.8(3) . . . . ?
P2 Ru1 P1 C21 81.5(16) . . . . ?
Cl2 Ru1 P1 C21 -19.9(2) . . . . ?
Cl1 Ru1 P1 C21 71.6(2) . . . . ?
N1 Ru1 P1 C31 -66.4(2) . . . . ?
N2 Ru1 P1 C31 8.8(3) . . . . ?
P2 Ru1 P1 C31 -154.0(16) . . . . ?
Cl2 Ru1 P1 C31 104.7(2) . . . . ?
Cl1 Ru1 P1 C31 -163.9(2) . . . . ?
N1 Ru1 P1 C11 47.2(2) . . . . ?
N2 Ru1 P1 C11 122.4(2) . . . . ?
P2 Ru1 P1 C11 -40.3(16) . . . . ?
Cl2 Ru1 P1 C11 -141.7(2) . . . . ?
Cl1 Ru1 P1 C11 -50.2(2) . . . . ?
N1 Ru1 P2 C61 -114.2(2) . . . . ?
N2 Ru1 P2 C61 170.1(2) . . . . ?
P1 Ru1 P2 C61 -27.0(17) . . . . ?
Cl2 Ru1 P2 C61 74.4(2) . . . . ?
Cl1 Ru1 P2 C61 -17.1(2) . . . . ?
N1 Ru1 P2 C51 11.8(2) . . . . ?
N2 Ru1 P2 C51 -64.0(2) . . . . ?
P1 Ru1 P2 C51 98.9(16) . . . . ?
Cl2 Ru1 P2 C51 -159.6(2) . . . . ?
Cl1 Ru1 P2 C51 108.8(2) . . . . ?
N1 Ru1 P2 C41 126.0(2) . . . . ?
N2 Ru1 P2 C41 50.3(2) . . . . ?
P1 Ru1 P2 C41 -146.8(16) . . . . ?
Cl2 Ru1 P2 C41 -45.32(19) . . . . ?
Cl1 Ru1 P2 C41 -136.91(19) . . . . ?
N2 Ru1 N1 C2 -0.6(4) . . . . ?
P1 Ru1 N1 C2 106.4(4) . . . . ?
P2 Ru1 N1 C2 -75.7(4) . . . . ?
Cl2 Ru1 N1 C2 54.1(9) . . . . ?
Cl1 Ru1 N1 C2 -170.8(4) . . . . ?
N2 Ru1 N1 C1 -179.9(4) . . . . ?
P1 Ru1 N1 C1 -72.9(4) . . . . ?
P2 Ru1 N1 C1 105.0(4) . . . . ?
Cl2 Ru1 N1 C1 -125.2(6) . . . . ?
Cl1 Ru1 N1 C1 9.9(4) . . . . ?
N1 Ru1 N2 C7 -0.8(4) . . . . ?
P1 Ru1 N2 C7 -77.3(4) . . . . ?
P2 Ru1 N2 C7 102.1(4) . . . . ?
Cl2 Ru1 N2 C7 -171.6(4) . . . . ?
Cl1 Ru1 N2 C7 61.4(9) . . . . ?
N1 Ru1 N2 C8 -178.7(5) . . . . ?
P1 Ru1 N2 C8 104.8(4) . . . . ?
P2 Ru1 N2 C8 -75.8(4) . . . . ?
Cl2 Ru1 N2 C8 10.5(4) . . . . ?
Cl1 Ru1 N2 C8 -116.5(7) . . . . ?
C2 N1 C1 O1 67.5(7) . . . . ?
Ru1 N1 C1 O1 -113.2(5) . . . . ?
C2 N1 C1 C12 -114.6(6) . . . . ?
Ru1 N1 C1 C12 64.7(6) . . . . ?
C1 N1 C2 C3 1.3(8) . . . . ?
Ru1 N1 C2 C3 -178.0(4) . . . . ?
C1 N1 C2 C7 -178.8(5) . . . . ?
Ru1 N1 C2 C7 1.9(6) . . . . ?
N1 C2 C3 C4 -178.7(5) . . . . ?
C7 C2 C3 C4 1.5(8) . . . . ?
C2 C3 C4 C5 0.7(9) . . . . ?
C3 C4 C5 C6 -0.2(9) . . . . ?
C4 C5 C6 C7 -2.5(8) . . . . ?
C8 N2 C7 C6 1.7(8) . . . . ?
Ru1 N2 C7 C6 -176.2(4) . . . . ?
C8 N2 C7 C2 179.9(5) . . . . ?
Ru1 N2 C7 C2 2.0(6) . . . . ?
C5 C6 C7 N2 -177.2(5) . . . . ?
C5 C6 C7 C2 4.6(8) . . . . ?
N1 C2 C7 N2 -2.4(7) . . . . ?
C3 C2 C7 N2 177.5(5) . . . . ?
N1 C2 C7 C6 176.0(5) . . . . ?
C3 C2 C7 C6 -4.1(8) . . . . ?
C7 N2 C8 O2 65.1(7) . . . . ?
Ru1 N2 C8 O2 -117.1(5) . . . . ?
C7 N2 C8 C42 -115.3(6) . . . . ?
Ru1 N2 C8 C42 62.5(6) . . . . ?
C21 P1 C11 C16 21.3(6) . . . . ?
C31 P1 C11 C16 -87.4(5) . . . . ?
Ru1 P1 C11 C16 152.0(5) . . . . ?
C21 P1 C11 C12 -158.2(5) . . . . ?
C31 P1 C11 C12 93.1(5) . . . . ?
Ru1 P1 C11 C12 -27.5(5) . . . . ?
C16 C11 C12 C13 3.1(9) . . . . ?
P1 C11 C12 C13 -177.4(5) . . . . ?
C16 C11 C12 C1 -177.0(6) . . . . ?
P1 C11 C12 C1 2.5(9) . . . . ?
O1 C1 C12 C13 -15.4(9) . . . . ?
N1 C1 C12 C13 166.9(5) . . . . ?
O1 C1 C12 C11 164.8(6) . . . . ?
N1 C1 C12 C11 -13.0(9) . . . . ?
C11 C12 C13 C14 -2.5(10) . . . . ?
C1 C12 C13 C14 177.7(6) . . . . ?
C12 C13 C14 C15 0.6(11) . . . . ?
C13 C14 C15 C16 0.5(11) . . . . ?
C14 C15 C16 C11 0.2(11) . . . . ?
C12 C11 C16 C15 -2.1(10) . . . . ?
P1 C11 C16 C15 178.4(5) . . . . ?
C31 P1 C21 C22 13.9(7) . . . . ?
C11 P1 C21 C22 -93.8(6) . . . . ?
Ru1 P1 C21 C22 142.9(5) . . . . ?
C31 P1 C21 C26 -167.5(5) . . . . ?
C11 P1 C21 C26 84.8(5) . . . . ?
Ru1 P1 C21 C26 -38.5(6) . . . . ?
C26 C21 C22 C23 0.2(11) . . . . ?
P1 C21 C22 C23 178.8(6) . . . . ?
C21 C22 C23 C24 0.8(12) . . . . ?
C22 C23 C24 C25 -1.7(12) . . . . ?
C23 C24 C25 C26 1.6(11) . . . . ?
C24 C25 C26 C21 -0.7(10) . . . . ?
C22 C21 C26 C25 -0.2(10) . . . . ?
P1 C21 C26 C25 -178.9(5) . . . . ?
C21 P1 C31 C36 90.4(5) . . . . ?
C11 P1 C31 C36 -159.8(5) . . . . ?
Ru1 P1 C31 C36 -42.8(5) . . . . ?
C21 P1 C31 C32 -90.4(6) . . . . ?
C11 P1 C31 C32 19.5(6) . . . . ?
Ru1 P1 C31 C32 136.5(5) . . . . ?
C36 C31 C32 C33 -2.1(10) . . . . ?
P1 C31 C32 C33 178.7(5) . . . . ?
C31 C32 C33 C34 2.4(11) . . . . ?
C32 C33 C34 C35 -0.8(11) . . . . ?
C33 C34 C35 C36 -1.2(11) . . . . ?
C32 C31 C36 C35 0.1(9) . . . . ?
P1 C31 C36 C35 179.4(5) . . . . ?
C34 C35 C36 C31 1.6(10) . . . . ?
C61 P2 C41 C46 22.6(5) . . . . ?
C51 P2 C41 C46 -89.0(5) . . . . ?
Ru1 P2 C41 C46 151.0(4) . . . . ?
C61 P2 C41 C42 -156.4(5) . . . . ?
C51 P2 C41 C42 92.0(5) . . . . ?
Ru1 P2 C41 C42 -28.0(5) . . . . ?
C46 C41 C42 C43 -2.3(8) . . . . ?
P2 C41 C42 C43 176.7(4) . . . . ?
C46 C41 C42 C8 177.2(5) . . . . ?
P2 C41 C42 C8 -3.8(8) . . . . ?
O2 C8 C42 C43 -5.8(8) . . . . ?
N2 C8 C42 C43 174.5(5) . . . . ?
O2 C8 C42 C41 174.7(5) . . . . ?
N2 C8 C42 C41 -5.0(8) . . . . ?
C41 C42 C43 C44 1.5(8) . . . . ?
C8 C42 C43 C44 -178.1(5) . . . . ?
C42 C43 C44 C45 0.5(9) . . . . ?
C43 C44 C45 C46 -1.6(9) . . . . ?
C44 C45 C46 C41 0.7(9) . . . . ?
C42 C41 C46 C45 1.3(9) . . . . ?
P2 C41 C46 C45 -177.8(5) . . . . ?
C61 P2 C51 C56 -117.4(5) . . . . ?
C41 P2 C51 C56 -7.1(6) . . . . ?
Ru1 P2 C51 C56 110.0(5) . . . . ?
C61 P2 C51 C52 65.8(5) . . . . ?
C41 P2 C51 C52 176.1(5) . . . . ?
Ru1 P2 C51 C52 -66.7(5) . . . . ?
C56 C51 C52 C53 0.8(9) . . . . ?
P2 C51 C52 C53 177.7(4) . . . . ?
C51 C52 C53 C54 0.3(9) . . . . ?
C52 C53 C54 C55 -1.4(10) . . . . ?
C53 C54 C55 C56 1.5(10) . . . . ?
C54 C55 C56 C51 -0.4(10) . . . . ?
C52 C51 C56 C55 -0.7(9) . . . . ?
P2 C51 C56 C55 -177.5(5) . . . . ?
C51 P2 C61 C62 -175.2(4) . . . . ?
C41 P2 C61 C62 75.2(5) . . . . ?
Ru1 P2 C61 C62 -46.4(5) . . . . ?
C51 P2 C61 C66 4.2(6) . . . . ?
C41 P2 C61 C66 -105.3(5) . . . . ?
Ru1 P2 C61 C66 133.1(4) . . . . ?
C66 C61 C62 C63 -0.9(9) . . . . ?
P2 C61 C62 C63 178.6(4) . . . . ?
C61 C62 C63 C64 0.8(9) . . . . ?
C62 C63 C64 C65 -0.3(9) . . . . ?
C63 C64 C65 C66 -0.1(9) . . . . ?
C64 C65 C66 C61 0.0(9) . . . . ?
C62 C61 C66 C65 0.5(9) . . . . ?
P2 C61 C66 C65 -179.0(4) . . . . ?
