#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:03:09 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179090 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/52/4305231.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_4305231
loop_
_publ_author_name
'Stefan Tampier'
'Rainer Müller'
'Andrea Thorn'
'Eike Hübner'
'Nicolai Burzlaff'
_publ_contact_author             'Burzlaff, Nicolai'
_publ_contact_author_email       burzlaff@chemie.uni-erlangen.de
_publ_section_title
;
Synthesis, Structure, and Reactivity of Ruthenium Carboxylato and
2-Oxocarboxylato Complexes Bearing the Bis(3,5-dimethylpyrazol-1-yl)acetato
Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9624
_journal_page_last               9641
_journal_paper_doi               10.1021/ic8000224
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C38 H35 N4 O5 P Ru, 2 (C H Cl3)'
_chemical_formula_sum            'C40 H37 Cl6 N4 O5 P Ru'
_chemical_formula_weight         998.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_date             2007-03-02T13:48:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.08(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.809(7)
_cell_length_b                   14.330(2)
_cell_length_c                   26.428(8)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    188(2)
_cell_measurement_theta_max      10.96
_cell_measurement_theta_min      5.54
_cell_volume                     4373(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      188(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.146
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            9994
_diffrn_reflns_theta_full        27.01
_diffrn_reflns_theta_max         27.01
_diffrn_reflns_theta_min         2.1
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.809
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.5599
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.447
_refine_diff_density_min         -2.574
_refine_diff_density_rms         0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9532
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0955P)²+8.2442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.154
_refine_ls_wR_factor_ref         0.1693
_reflns_number_gt                7359
_reflns_number_total             9532
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8000224-file002_5.cif
_cod_data_source_block           complex9b
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4305231
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 0.25150(3) 0.21368(2) 0.924833(12) 0.02303(11) Uani 1 1 d . . .
P1 P 0.36773(9) 0.25288(8) 0.86688(4) 0.0256(2) Uani 1 1 d . . .
O1 O 0.4004(2) 0.1740(2) 0.98009(11) 0.0291(6) Uani 1 1 d . . .
C1 C 0.2888(4) 0.0429(3) 1.00038(17) 0.0281(9) Uani 1 1 d . . .
H1 H 0.3032 -0.0106 1.0251 0.034 Uiso 1 1 calc R . .
Cl1 Cl 0.6463(3) 0.7526(3) 0.8793(2) 0.193(2) Uani 1 1 d . . .
O2 O 0.4808(3) 0.0795(2) 1.04455(13) 0.0364(7) Uani 1 1 d . . .
C2 C 0.4004(4) 0.1031(3) 1.00910(16) 0.0269(8) Uani 1 1 d . . .
Cl2 Cl 0.5476(4) 0.59408(16) 0.92147(12) 0.190(2) Uani 1 1 d . . .
O3 O 0.0967(2) 0.2272(2) 0.87237(11) 0.0275(6) Uani 1 1 d . . .
Cl3 Cl 0.40406(19) 0.73078(18) 0.86432(9) 0.0943(7) Uani 1 1 d . . .
C3 C 0.2624(4) 0.3389(3) 0.94511(18) 0.0344(10) Uani 1 1 d . . .
O4 O 0.0801(3) 0.3840(2) 0.86380(13) 0.0338(7) Uani 1 1 d . . .
Cl4 Cl 0.11521(18) 0.09894(16) 0.64221(13) 0.1100(10) Uani 1 1 d . . .
Cl5 Cl -0.12733(19) 0.11627(14) 0.59255(7) 0.0795(6) Uani 1 1 d . . .
O5 O 0.2704(4) 0.4144(2) 0.95978(16) 0.0522(10) Uani 1 1 d . . .
Cl6 Cl -0.05024(16) 0.16796(12) 0.69940(7) 0.0656(4) Uani 1 1 d . . .
N11 N 0.2301(3) 0.0651(2) 0.90711(14) 0.0248(7) Uani 1 1 d . . .
C11 C 0.1497(4) 0.0485(3) 0.81291(17) 0.0324(9) Uani 1 1 d . . .
H11A H 0.1177 0.1111 0.8151 0.049 Uiso 1 1 calc R . .
H11B H 0.0896 0.0076 0.7934 0.049 Uiso 1 1 calc R . .
H11C H 0.2148 0.0519 0.7952 0.049 Uiso 1 1 calc R . .
N12 N 0.2596(3) 0.0050(2) 0.94850(14) 0.0270(7) Uani 1 1 d . . .
C12 C 0.1910(3) 0.0103(3) 0.86624(17) 0.0271(8) Uani 1 1 d . . .
C13 C 0.1966(4) -0.0849(3) 0.88144(19) 0.0328(10) Uani 1 1 d . . .
H13 H 0.1747 -0.1376 0.8597 0.039 Uiso 1 1 calc R . .
C14 C 0.2401(4) -0.0856(3) 0.93405(19) 0.0308(9) Uani 1 1 d . . .
C15 C 0.2684(4) -0.1652(3) 0.9712(2) 0.0399(11) Uani 1 1 d . . .
H15A H 0.3504 -0.1623 0.9882 0.06 Uiso 1 1 calc R . .
H15B H 0.2527 -0.2243 0.9524 0.06 Uiso 1 1 calc R . .
H15C H 0.2206 -0.1611 0.9973 0.06 Uiso 1 1 calc R . .
N21 N 0.1566(3) 0.1755(3) 0.98275(14) 0.0302(8) Uani 1 1 d . . .
C21 C 0.0075(5) 0.2989(5) 0.9802(2) 0.0575(17) Uani 1 1 d . . .
H21A H 0.0554 0.3328 0.9603 0.086 Uiso 1 1 calc R . .
H21B H -0.0064 0.3384 1.0086 0.086 Uiso 1 1 calc R . .
H21C H -0.0667 0.2826 0.9576 0.086 Uiso 1 1 calc R . .
C22 C 0.0691(4) 0.2111(4) 1.00210(19) 0.0398(11) Uani 1 1 d . . .
N22 N 0.1913(3) 0.0970(3) 1.01165(15) 0.0309(8) Uani 1 1 d . . .
C23 C 0.0489(4) 0.1552(4) 1.0430(2) 0.0460(13) Uani 1 1 d . . .
H23 H -0.0077 0.1653 1.0632 0.055 Uiso 1 1 calc R . .
C24 C 0.1271(4) 0.0829(4) 1.0480(2) 0.0393(11) Uani 1 1 d . . .
C25 C 0.1434(5) 0.0014(5) 1.0844(2) 0.0565(15) Uani 1 1 d . . .
H25A H 0.139 -0.0568 1.0646 0.085 Uiso 1 1 calc R . .
H25B H 0.0825 0.0018 1.1046 0.085 Uiso 1 1 calc R . .
H25C H 0.2193 0.0059 1.1079 0.085 Uiso 1 1 calc R . .
C31 C 0.0439(3) 0.3038(3) 0.85504(16) 0.0250(8) Uani 1 1 d . . .
C32 C -0.0751(3) 0.2856(3) 0.82153(16) 0.0254(8) Uani 1 1 d . . .
C33 C -0.1363(4) 0.2052(3) 0.82840(18) 0.0326(9) Uani 1 1 d . . .
H33 H -0.1013 0.1594 0.8527 0.039 Uiso 1 1 calc R . .
C34 C -0.2484(4) 0.1914(3) 0.79997(19) 0.0354(10) Uani 1 1 d . . .
H34 H -0.2906 0.1373 0.8056 0.042 Uiso 1 1 calc R . .
C35 C -0.2981(4) 0.2571(4) 0.76342(19) 0.0385(11) Uani 1 1 d . . .
H35 H -0.3744 0.2477 0.7439 0.046 Uiso 1 1 calc R . .
C36 C -0.2369(4) 0.3366(4) 0.75511(19) 0.0403(11) Uani 1 1 d . . .
H36 H -0.2705 0.3802 0.7292 0.048 Uiso 1 1 calc R . .
C37 C -0.1255(4) 0.3523(3) 0.78509(18) 0.0336(10) Uani 1 1 d . . .
H37 H -0.0847 0.4079 0.7806 0.04 Uiso 1 1 calc R . .
C41 C 0.2990(3) 0.3342(3) 0.81623(17) 0.0266(8) Uani 1 1 d . . .
C42 C 0.2155(4) 0.3038(3) 0.77411(19) 0.0345(10) Uani 1 1 d . . .
H42 H 0.1983 0.2391 0.7699 0.041 Uiso 1 1 calc R . .
C43 C 0.1567(4) 0.3680(4) 0.7379(2) 0.0389(11) Uani 1 1 d . . .
H43 H 0.1006 0.3467 0.7091 0.047 Uiso 1 1 calc R . .
C44 C 0.1804(4) 0.4625(4) 0.7442(2) 0.0403(11) Uani 1 1 d . . .
H44 H 0.1409 0.5058 0.7195 0.048 Uiso 1 1 calc R . .
C45 C 0.2615(4) 0.4941(3) 0.7865(2) 0.0380(11) Uani 1 1 d . . .
H45 H 0.2766 0.559 0.7911 0.046 Uiso 1 1 calc R . .
C46 C 0.3206(4) 0.4304(3) 0.82220(19) 0.0322(9) Uani 1 1 d . . .
H46 H 0.3765 0.4522 0.851 0.039 Uiso 1 1 calc R . .
C51 C 0.4205(3) 0.1551(3) 0.83271(17) 0.0275(9) Uani 1 1 d . . .
C52 C 0.4218(4) 0.1559(3) 0.77967(18) 0.0332(10) Uani 1 1 d . . .
H52 H 0.395 0.2092 0.7593 0.04 Uiso 1 1 calc R . .
C53 C 0.4624(4) 0.0781(4) 0.75696(19) 0.0386(11) Uani 1 1 d . . .
H53 H 0.4628 0.0789 0.7211 0.046 Uiso 1 1 calc R . .
C54 C 0.5022(4) -0.0003(3) 0.7863(2) 0.0380(10) Uani 1 1 d . . .
H54 H 0.5288 -0.0532 0.7705 0.046 Uiso 1 1 calc R . .
C55 C 0.5030(4) -0.0008(3) 0.8389(2) 0.0368(10) Uani 1 1 d . . .
H55 H 0.5312 -0.0537 0.8593 0.044 Uiso 1 1 calc R . .
C56 C 0.4621(4) 0.0767(3) 0.86185(18) 0.0305(9) Uani 1 1 d . . .
H56 H 0.4626 0.0758 0.8978 0.037 Uiso 1 1 calc R . .
C61 C 0.5050(4) 0.3132(3) 0.8953(2) 0.0362(11) Uani 1 1 d . . .
C62 C 0.5333(4) 0.3375(3) 0.9474(2) 0.0411(12) Uani 1 1 d . . .
H62 H 0.4827 0.322 0.9697 0.049 Uiso 1 1 calc R . .
C63 C 0.6381(5) 0.3857(4) 0.9669(3) 0.0560(17) Uani 1 1 d . . .
H63 H 0.6574 0.4036 1.0023 0.067 Uiso 1 1 calc R . .
C64 C 0.7125(4) 0.4068(4) 0.9345(3) 0.063(2) Uani 1 1 d . . .
H64 H 0.7829 0.4388 0.9476 0.075 Uiso 1 1 calc R . .
C65 C 0.6847(5) 0.3819(5) 0.8838(4) 0.075(2) Uani 1 1 d . . .
H65 H 0.7364 0.3964 0.8618 0.09 Uiso 1 1 calc R . .
C66 C 0.5808(4) 0.3349(4) 0.8634(3) 0.0581(17) Uani 1 1 d . . .
H66 H 0.5623 0.3181 0.8279 0.07 Uiso 1 1 calc R . .
C71 C 0.5322(7) 0.7117(4) 0.9069(3) 0.068(2) Uani 1 1 d . . .
H71 H 0.5322 0.7473 0.9395 0.082 Uiso 1 1 calc R . .
C81 C -0.0284(4) 0.0902(4) 0.6500(2) 0.0452(12) Uani 1 1 d . . .
H81 H -0.0425 0.025 0.6605 0.054 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 '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
C3 Ru1 O3 95.78(16) . . ?
C3 Ru1 O1 93.59(16) . . ?
O3 Ru1 O1 169.37(12) . . ?
C3 Ru1 N21 93.14(19) . . ?
O3 Ru1 N21 88.94(13) . . ?
O1 Ru1 N21 85.54(14) . . ?
C3 Ru1 N11 174.56(18) . . ?
O3 Ru1 N11 84.31(12) . . ?
O1 Ru1 N11 85.89(12) . . ?
N21 Ru1 N11 81.41(14) . . ?
C3 Ru1 P1 86.69(16) . . ?
O3 Ru1 P1 95.56(10) . . ?
O1 Ru1 P1 89.97(10) . . ?
N21 Ru1 P1 175.49(10) . . ?
N11 Ru1 P1 98.72(10) . . ?
C41 P1 C51 105.6(2) . . ?
C41 P1 C61 102.5(2) . . ?
C51 P1 C61 101.3(2) . . ?
C41 P1 Ru1 113.71(14) . . ?
C51 P1 Ru1 116.42(14) . . ?
C61 P1 Ru1 115.58(18) . . ?
C2 O1 Ru1 121.7(3) . . ?
N12 C1 N22 110.4(3) . . ?
N12 C1 C2 112.1(4) . . ?
N22 C1 C2 110.7(4) . . ?
N12 C1 H1 107.8 . . ?
N22 C1 H1 107.8 . . ?
C2 C1 H1 107.8 . . ?
O2 C2 O1 125.4(4) . . ?
O2 C2 C1 117.1(4) . . ?
O1 C2 C1 117.5(3) . . ?
C31 O3 Ru1 127.6(3) . . ?
O5 C3 Ru1 177.0(4) . . ?
C12 N11 N12 105.1(3) . . ?
C12 N11 Ru1 138.7(3) . . ?
N12 N11 Ru1 116.1(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 N12 N11 112.0(4) . . ?
C14 N12 C1 128.1(4) . . ?
N11 N12 C1 119.2(3) . . ?
N11 C12 C13 110.4(4) . . ?
N11 C12 C11 122.3(4) . . ?
C13 C12 C11 127.2(4) . . ?
C14 C13 C12 106.1(4) . . ?
C14 C13 H13 127 . . ?
C12 C13 H13 127 . . ?
N12 C14 C13 106.4(4) . . ?
N12 C14 C15 122.9(4) . . ?
C13 C14 C15 130.7(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C22 N21 N22 105.2(4) . . ?
C22 N21 Ru1 137.0(3) . . ?
N22 N21 Ru1 117.7(3) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N21 C22 C23 110.1(4) . . ?
N21 C22 C21 121.2(5) . . ?
C23 C22 C21 128.7(5) . . ?
C24 N22 N21 111.7(4) . . ?
C24 N22 C1 129.9(4) . . ?
N21 N22 C1 118.4(3) . . ?
C24 C23 C22 106.5(4) . . ?
C24 C23 H23 126.7 . . ?
C22 C23 H23 126.7 . . ?
N22 C24 C23 106.4(4) . . ?
N22 C24 C25 123.7(5) . . ?
C23 C24 C25 129.9(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C31 O3 126.9(4) . . ?
O4 C31 C32 120.8(4) . . ?
O3 C31 C32 112.2(3) . . ?
C33 C32 C37 119.9(4) . . ?
C33 C32 C31 120.6(4) . . ?
C37 C32 C31 119.5(4) . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 120.5(4) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C37 119.9(4) . . ?
C35 C36 H36 120 . . ?
C37 C36 H36 120 . . ?
C32 C37 C36 119.5(4) . . ?
C32 C37 H37 120.3 . . ?
C36 C37 H37 120.3 . . ?
C42 C41 C46 118.6(4) . . ?
C42 C41 P1 121.1(3) . . ?
C46 C41 P1 120.0(3) . . ?
C41 C42 C43 120.4(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C44 C43 C42 120.1(5) . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C43 C44 C45 120.3(4) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C44 C45 C46 119.7(5) . . ?
C44 C45 H45 120.1 . . ?
C46 C45 H45 120.1 . . ?
C45 C46 C41 121.0(4) . . ?
C45 C46 H46 119.5 . . ?
C41 C46 H46 119.5 . . ?
C56 C51 C52 118.8(4) . . ?
C56 C51 P1 117.3(3) . . ?
C52 C51 P1 123.9(3) . . ?
C53 C52 C51 119.9(4) . . ?
C53 C52 H52 120.1 . . ?
C51 C52 H52 120.1 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C53 119.6(5) . . ?
C55 C54 H54 120.2 . . ?
C53 C54 H54 120.2 . . ?
C54 C55 C56 120.0(5) . . ?
C54 C55 H55 120 . . ?
C56 C55 H55 120 . . ?
C51 C56 C55 121.0(4) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C66 C61 C62 119.5(5) . . ?
C66 C61 P1 118.6(4) . . ?
C62 C61 P1 121.8(4) . . ?
C61 C62 C63 119.6(6) . . ?
C61 C62 H62 120.2 . . ?
C63 C62 H62 120.2 . . ?
C64 C63 C62 120.0(6) . . ?
C64 C63 H63 120 . . ?
C62 C63 H63 120 . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 H64 120 . . ?
C63 C64 H64 120 . . ?
C64 C65 C66 120.9(7) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
C61 C66 C65 119.9(6) . . ?
C61 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
Cl3 C71 Cl2 109.9(4) . . ?
Cl3 C71 Cl1 108.8(5) . . ?
Cl2 C71 Cl1 111.2(5) . . ?
Cl3 C71 H71 109 . . ?
Cl2 C71 H71 109 . . ?
Cl1 C71 H71 109 . . ?
Cl5 C81 Cl4 111.7(4) . . ?
Cl5 C81 Cl6 109.3(3) . . ?
Cl4 C81 Cl6 109.5(3) . . ?
Cl5 C81 H81 108.8 . . ?
Cl4 C81 H81 108.8 . . ?
Cl6 C81 H81 108.8 . . ?
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 C3 1.870(5) . ?
Ru1 O3 2.059(3) . ?
Ru1 O1 2.115(3) . ?
Ru1 N21 2.148(4) . ?
Ru1 N11 2.183(3) . ?
Ru1 P1 2.3293(17) . ?
P1 C41 1.831(4) . ?
P1 C51 1.845(4) . ?
P1 C61 1.852(5) . ?
O1 C2 1.273(5) . ?
C1 N12 1.447(6) . ?
C1 N22 1.469(6) . ?
C1 C2 1.552(6) . ?
C1 H1 1 . ?
Cl1 C71 1.762(10) . ?
O2 C2 1.233(5) . ?
Cl2 C71 1.730(7) . ?
O3 C31 1.297(5) . ?
Cl3 C71 1.708(7) . ?
C3 O5 1.145(6) . ?
O4 C31 1.231(5) . ?
Cl4 C81 1.754(6) . ?
Cl5 C81 1.751(6) . ?
Cl6 C81 1.777(6) . ?
N11 C12 1.338(5) . ?
N11 N12 1.378(5) . ?
C11 C12 1.496(6) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
N12 C14 1.359(5) . ?
C12 C13 1.420(6) . ?
C13 C14 1.378(7) . ?
C13 H13 0.95 . ?
C14 C15 1.497(6) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
N21 C22 1.345(6) . ?
N21 N22 1.373(5) . ?
C21 C22 1.507(7) . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.405(7) . ?
N22 C24 1.358(6) . ?
C23 C24 1.376(7) . ?
C23 H23 0.95 . ?
C24 C25 1.501(7) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C31 C32 1.518(6) . ?
C32 C33 1.392(6) . ?
C32 C37 1.399(6) . ?
C33 C34 1.393(6) . ?
C33 H33 0.95 . ?
C34 C35 1.388(7) . ?
C34 H34 0.95 . ?
C35 C36 1.390(7) . ?
C35 H35 0.95 . ?
C36 C37 1.405(6) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
C41 C42 1.393(6) . ?
C41 C46 1.405(6) . ?
C42 C43 1.402(6) . ?
C42 H42 0.95 . ?
C43 C44 1.386(7) . ?
C43 H43 0.95 . ?
C44 C45 1.387(7) . ?
C44 H44 0.95 . ?
C45 C46 1.392(7) . ?
C45 H45 0.95 . ?
C46 H46 0.95 . ?
C51 C56 1.392(6) . ?
C51 C52 1.405(6) . ?
C52 C53 1.397(7) . ?
C52 H52 0.95 . ?
C53 C54 1.390(7) . ?
C53 H53 0.95 . ?
C54 C55 1.389(7) . ?
C54 H54 0.95 . ?
C55 C56 1.398(6) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C61 C66 1.387(8) . ?
C61 C62 1.391(7) . ?
C62 C63 1.417(7) . ?
C62 H62 0.95 . ?
C63 C64 1.383(10) . ?
C63 H63 0.95 . ?
C64 C65 1.359(11) . ?
C64 H64 0.95 . ?
C65 C66 1.404(7) . ?
C65 H65 0.95 . ?
C66 H66 0.95 . ?
C71 H71 1 . ?
C81 H81 1 . ?
