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#$Date: 2020-10-06 14:47:07 +0300 (Tue, 06 Oct 2020) $
#$Revision: 258128 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/08/7240894.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_7240894
loop_
_publ_author_name
'Battistin, Federica'
'Vidal, Alessio'
'Balducci, Gabriele'
'Alessio, Enzo'
_publ_section_title
;
 Investigating the reactivity of neutral water-soluble Ru(ii)--PTA
 carbonyls towards the model imine ligands pyridine and
 2,2′-bipyridine
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              26717
_journal_page_last               26727
_journal_paper_doi               10.1039/D0RA05898J
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C18 H29 Cl2 N7 O P2 Ru'
_chemical_formula_sum            'C18 H29 Cl2 N7 O P2 Ru'
_chemical_formula_weight         593.39
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-06-04 deposited with the CCDC.	2020-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3610(12)
_cell_length_b                   16.8410(10)
_cell_length_c                   19.1660(15)
_cell_measurement_reflns_used    21605
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.088
_cell_measurement_theta_min      1.585
_cell_volume                     2375.9(5)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_data_reduction        'XDS - CCP4'
_computing_molecular_graphics
;
ShelXle (Hubschle et al. 2011)
Coot (Emsley et al., 2010) 
Ortep3 for Windows (Farrugia, 2012)
;
_computing_publication_material  'private software'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution
'SHELXT (Sheldrick, 2015), Sir2014 (Burla, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type
;
Huber 4-circles Kappa Goniometer, Pilatus 2M detector
;
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48334
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        24.835
_diffrn_reflns_theta_max         33.088
_diffrn_reflns_theta_min         1.585
_diffrn_source                   'Elettra Synchrotron - XRD1 BL'
_exptl_absorpt_coefficient_mu    0.990
_exptl_absorpt_correction_T_max  1.258
_exptl_absorpt_correction_T_min  0.744
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1208
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: CHCl3/ether'
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details
;
 Flack x determined using 3611 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.500(4)
_refine_ls_extinction_coef       0.0081(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         8401
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0456P)²+7.7609P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1114
_refine_ls_wR_factor_ref         0.1115
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                8337
_reflns_number_total             8401
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0ra05898j2.cif
_cod_data_source_block           fb405-06
_cod_depositor_comments
'Adding full bibliography for 7240894--7240896.cif.'
_cod_database_code               7240894
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.756
_shelx_estimated_absorpt_t_max   0.908
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.25483(5) 0.74857(2) 0.74798(2) 0.01694(9) Uani 1 1 d . . . . .
Cl1 Cl -0.01318(15) 0.72359(6) 0.81670(6) 0.0208(2) Uani 1 1 d . . . . .
Cl2 Cl 0.52436(16) 0.77477(7) 0.67957(6) 0.0235(2) Uani 1 1 d . . . . .
P1 P 0.38593(15) 0.81131(6) 0.84517(6) 0.01527(19) Uani 1 1 d . . . . .
C11 C 0.2383(6) 0.8659(3) 0.9060(2) 0.0200(7) Uani 1 1 d . . . . .
H11A H 0.173820 0.908333 0.880252 0.024 Uiso 1 1 calc R U . . .
H11B H 0.145930 0.829126 0.925132 0.024 Uiso 1 1 calc R U . . .
C12 C 0.5600(7) 0.8885(3) 0.8319(2) 0.0213(8) Uani 1 1 d . . . . .
H12A H 0.663418 0.865456 0.805791 0.026 Uiso 1 1 calc R U . . .
H12B H 0.508010 0.931892 0.803372 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5092(6) 0.7505(3) 0.9100(2) 0.0207(7) Uani 1 1 d . . . . .
H13A H 0.426060 0.709714 0.929170 0.025 Uiso 1 1 calc R U . . .
H13B H 0.610988 0.722660 0.886691 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4780(7) 0.9580(3) 0.9382(3) 0.0228(9) Uani 1 1 d . . . . .
H14A H 0.416568 0.997434 0.907992 0.027 Uiso 1 1 calc R U . . .
H14B H 0.530502 0.987029 0.978348 0.027 Uiso 1 1 calc R U . . .
C15 C 0.7116(7) 0.8592(3) 0.9406(2) 0.0215(8) Uani 1 1 d . . . . .
H15A H 0.774919 0.884302 0.980498 0.026 Uiso 1 1 calc R U . . .
H15B H 0.804234 0.831815 0.911923 0.026 Uiso 1 1 calc R U . . .
C16 C 0.4346(7) 0.8406(3) 1.0048(2) 0.0236(9) Uani 1 1 d . . . . .
H16A H 0.343860 0.800826 1.019982 0.028 Uiso 1 1 calc R U . . .
H16B H 0.485788 0.865449 1.047277 0.028 Uiso 1 1 calc R U . . .
N11 N 0.3414(6) 0.9018(2) 0.9644(2) 0.0210(7) Uani 1 1 d . . . . .
N12 N 0.6265(6) 0.9213(2) 0.89854(19) 0.0188(7) Uani 1 1 d . . . . .
N13 N 0.5814(6) 0.7992(2) 0.9679(2) 0.0210(7) Uani 1 1 d . . . . .
P2 P 0.12094(16) 0.68677(6) 0.65120(6) 0.01574(19) Uani 1 1 d . . . . .
C21 C 0.0008(7) 0.7460(3) 0.5842(3) 0.0249(8) Uani 1 1 d . . . . .
H21A H -0.099621 0.775643 0.606549 0.030 Uiso 1 1 calc R U . . .
H21B H 0.086111 0.785178 0.563955 0.030 Uiso 1 1 calc R U . . .
C22 C -0.0602(7) 0.6130(3) 0.6662(2) 0.0204(8) Uani 1 1 d . . . . .
H22A H -0.013218 0.570432 0.696893 0.024 Uiso 1 1 calc R U . . .
H22B H -0.162881 0.639001 0.690550 0.024 Uiso 1 1 calc R U . . .
C23 C 0.2674(7) 0.6286(3) 0.5921(2) 0.0221(8) Uani 1 1 d . . . . .
H23A H 0.361389 0.663766 0.571873 0.026 Uiso 1 1 calc R U . . .
H23B H 0.329742 0.586482 0.619053 0.026 Uiso 1 1 calc R U . . .
C24 C -0.2048(6) 0.6388(3) 0.5554(2) 0.0189(8) Uani 1 1 d . . . . .
H24A H -0.299302 0.667823 0.581903 0.023 Uiso 1 1 calc R U . . .
H24B H -0.265113 0.612425 0.515522 0.023 Uiso 1 1 calc R U . . .
C25 C 0.0203(6) 0.5382(3) 0.5628(2) 0.0194(8) Uani 1 1 d . . . . .
H25A H 0.079366 0.499468 0.594402 0.023 Uiso 1 1 calc R U . . .
H25B H -0.033183 0.507989 0.523532 0.023 Uiso 1 1 calc R U . . .
C26 C 0.0716(8) 0.6533(3) 0.4919(3) 0.0255(9) Uani 1 1 d . . . . .
H26A H 0.164857 0.691731 0.476152 0.031 Uiso 1 1 calc R U . . .
H26B H 0.019697 0.627808 0.449806 0.031 Uiso 1 1 calc R U . . .
N21 N -0.0729(6) 0.6966(2) 0.5282(2) 0.0219(7) Uani 1 1 d . . . . .
N22 N -0.1261(6) 0.5777(2) 0.6008(2) 0.0191(7) Uani 1 1 d . . . . .
N23 N 0.1601(6) 0.5919(3) 0.5350(2) 0.0216(7) Uani 1 1 d . . . . .
N3 N -0.1423(9) 0.3625(3) 0.7892(3) 0.0166(10) Uani 0.747(6) 1 d . . P A 1
C31 C 0.0378(10) 0.3740(3) 0.7885(3) 0.0213(11) Uani 0.747(6) 1 d . . P A 1
H31 H 0.113805 0.332997 0.770997 0.026 Uiso 0.747(6) 1 calc R U P A 1
C32 C 0.1185(11) 0.4442(4) 0.8126(4) 0.0275(13) Uani 0.747(6) 1 d . . P A 1
H32 H 0.246998 0.449536 0.813570 0.033 Uiso 0.747(6) 1 calc R U P A 1
C33 C 0.0098(10) 0.5045(4) 0.8346(3) 0.0252(14) Uani 0.747(6) 1 d . . P A 1
H33 H 0.061340 0.553713 0.848561 0.030 Uiso 0.747(6) 1 calc R U P A 1
C34 C 0.8234(12) 0.4936(4) 0.8365(4) 0.0321(15) Uani 0.747(6) 1 d . . P A 1
H34 H 0.745531 0.534308 0.853287 0.038 Uiso 0.747(6) 1 calc R U P A 1
C35 C -0.2472(10) 0.4220(4) 0.8134(3) 0.0262(12) Uani 0.747(6) 1 d . . P A 1
H35 H -0.375062 0.414587 0.814694 0.031 Uiso 0.747(6) 1 calc R U P A 1
C36 C 0.3559(11) 0.6515(4) 0.7735(4) 0.0191(14) Uani 0.747(6) 1 d . . P A 1
O31 O 0.4189(9) 0.5923(3) 0.7876(3) 0.0347(12) Uani 0.747(6) 1 d . . P A 1
N4 N 0.357(4) 0.6356(17) 0.7874(16) 0.031(2) Uani 0.253(6) 1 d . . P A 2
C41 C 0.253(3) 0.5773(12) 0.8124(12) 0.031(2) Uani 0.253(6) 1 d . . P A 2
H41 H 0.125858 0.585733 0.814424 0.037 Uiso 0.253(6) 1 calc R U P A 2
C42 C 0.321(3) 0.5044(12) 0.8358(14) 0.031(2) Uani 0.253(6) 1 d . . P A 2
H42 H 0.240874 0.461490 0.845119 0.037 Uiso 0.253(6) 1 calc R U P A 2
C43 C 0.507(3) 0.4955(12) 0.8453(15) 0.031(2) Uani 0.253(6) 1 d . . P A 2
H43 H 0.556211 0.452614 0.871198 0.037 Uiso 0.253(6) 1 calc R U P A 2
C44 C 0.622(3) 0.5563(12) 0.8130(12) 0.031(2) Uani 0.253(6) 1 d . . P A 2
H44 H 0.748660 0.547844 0.807362 0.037 Uiso 0.253(6) 1 calc R U P A 2
C45 C 0.541(3) 0.6272(13) 0.7906(12) 0.031(2) Uani 0.253(6) 1 d . . P A 2
H45 H 0.616438 0.670442 0.777410 0.037 Uiso 0.253(6) 1 calc R U P A 2
C46 C -0.140(4) 0.3477(16) 0.7700(16) 0.031(2) Uani 0.253(6) 1 d . . P A 2
O41 O -0.072(2) 0.4063(9) 0.7864(9) 0.031(2) Uani 0.253(6) 1 d . . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru Ru -1.2940 0.8285 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1472 0.1563 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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 0.0064 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1015 0.0932 '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
C36 Ru1 C46 174.7(11) . 3_556 ?
C46 Ru1 N4 168.9(15) 3_556 . ?
C36 Ru1 N3 176.3(3) . 3_556 ?
C36 Ru1 P2 89.2(2) . . ?
C46 Ru1 P2 93.4(8) 3_556 . ?
N4 Ru1 P2 91.8(8) . . ?
N3 Ru1 P2 88.44(16) 3_556 . ?
C36 Ru1 P1 91.3(2) . . ?
C46 Ru1 P1 86.0(8) 3_556 . ?
N4 Ru1 P1 88.7(8) . . ?
N3 Ru1 P1 91.09(15) 3_556 . ?
P2 Ru1 P1 179.35(5) . . ?
C36 Ru1 Cl1 91.7(2) . . ?
C46 Ru1 Cl1 83.6(10) 3_556 . ?
N4 Ru1 Cl1 86.5(9) . . ?
N3 Ru1 Cl1 91.19(15) 3_556 . ?
P2 Ru1 Cl1 90.62(4) . . ?
P1 Ru1 Cl1 88.93(4) . . ?
C36 Ru1 Cl2 88.5(2) . . ?
C46 Ru1 Cl2 96.1(10) 3_556 . ?
N4 Ru1 Cl2 93.7(9) . . ?
N3 Ru1 Cl2 88.54(15) 3_556 . ?
P2 Ru1 Cl2 89.83(4) . . ?
P1 Ru1 Cl2 90.62(4) . . ?
Cl1 Ru1 Cl2 179.47(5) . . ?
C11 P1 C12 98.4(2) . . ?
C11 P1 C13 98.1(2) . . ?
C12 P1 C13 98.2(2) . . ?
C11 P1 Ru1 118.99(15) . . ?
C12 P1 Ru1 119.56(15) . . ?
C13 P1 Ru1 119.04(16) . . ?
N11 C11 P1 112.3(3) . . ?
N11 C11 H11A 109.1 . . ?
P1 C11 H11A 109.1 . . ?
N11 C11 H11B 109.1 . . ?
P1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N12 C12 P1 112.1(3) . . ?
N12 C12 H12A 109.2 . . ?
P1 C12 H12A 109.2 . . ?
N12 C12 H12B 109.2 . . ?
P1 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N13 C13 P1 111.9(3) . . ?
N13 C13 H13A 109.2 . . ?
P1 C13 H13A 109.2 . . ?
N13 C13 H13B 109.2 . . ?
P1 C13 H13B 109.2 . . ?
H13A C13 H13B 107.9 . . ?
N12 C14 N11 114.5(4) . . ?
N12 C14 H14A 108.6 . . ?
N11 C14 H14A 108.6 . . ?
N12 C14 H14B 108.6 . . ?
N11 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
N12 C15 N13 113.8(4) . . ?
N12 C15 H15A 108.8 . . ?
N13 C15 H15A 108.8 . . ?
N12 C15 H15B 108.8 . . ?
N13 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
N11 C16 N13 115.2(4) . . ?
N11 C16 H16A 108.5 . . ?
N13 C16 H16A 108.5 . . ?
N11 C16 H16B 108.5 . . ?
N13 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C16 N11 C14 108.3(4) . . ?
C16 N11 C11 110.7(4) . . ?
C14 N11 C11 110.8(4) . . ?
C14 N12 C15 109.6(4) . . ?
C14 N12 C12 111.1(4) . . ?
C15 N12 C12 110.6(4) . . ?
C16 N13 C13 111.1(4) . . ?
C16 N13 C15 108.7(4) . . ?
C13 N13 C15 110.2(4) . . ?
C23 P2 C22 99.3(2) . . ?
C23 P2 C21 98.0(2) . . ?
C22 P2 C21 97.2(2) . . ?
C23 P2 Ru1 118.40(16) . . ?
C22 P2 Ru1 118.64(15) . . ?
C21 P2 Ru1 120.72(17) . . ?
N21 C21 P2 112.4(3) . . ?
N21 C21 H21A 109.1 . . ?
P2 C21 H21A 109.1 . . ?
N21 C21 H21B 109.1 . . ?
P2 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N22 C22 P2 112.2(3) . . ?
N22 C22 H22A 109.2 . . ?
P2 C22 H22A 109.2 . . ?
N22 C22 H22B 109.2 . . ?
P2 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
N23 C23 P2 111.3(3) . . ?
N23 C23 H23A 109.4 . . ?
P2 C23 H23A 109.4 . . ?
N23 C23 H23B 109.4 . . ?
P2 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
N22 C24 N21 114.5(4) . . ?
N22 C24 H24A 108.6 . . ?
N21 C24 H24A 108.6 . . ?
N22 C24 H24B 108.6 . . ?
N21 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
N23 C25 N22 114.6(4) . . ?
N23 C25 H25A 108.6 . . ?
N22 C25 H25A 108.6 . . ?
N23 C25 H25B 108.6 . . ?
N22 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
N21 C26 N23 113.7(4) . . ?
N21 C26 H26A 108.8 . . ?
N23 C26 H26A 108.8 . . ?
N21 C26 H26B 108.8 . . ?
N23 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C21 N21 C26 111.2(4) . . ?
C21 N21 C24 111.2(4) . . ?
C26 N21 C24 108.6(4) . . ?
C24 N22 C25 108.4(4) . . ?
C24 N22 C22 110.6(3) . . ?
C25 N22 C22 111.4(4) . . ?
C25 N23 C26 109.0(4) . . ?
C25 N23 C23 111.2(4) . . ?
C26 N23 C23 110.8(4) . . ?
C35 N3 C31 117.5(6) . . ?
C35 N3 Ru1 122.9(5) . 3_546 ?
C31 N3 Ru1 119.6(4) . 3_546 ?
N3 C31 C32 122.6(6) . . ?
N3 C31 H31 118.7 . . ?
C32 C31 H31 118.7 . . ?
C33 C32 C31 118.9(7) . . ?
C33 C32 H32 120.6 . . ?
C31 C32 H32 120.6 . . ?
C32 C33 C34 119.5(6) . 1_455 ?
C32 C33 H33 120.3 . . ?
C34 C33 H33 120.3 1_455 . ?
C35 C34 C33 118.6(6) 1_655 1_655 ?
C35 C34 H34 120.7 1_655 . ?
C33 C34 H34 120.7 1_655 . ?
N3 C35 C34 122.9(7) . 1_455 ?
N3 C35 H35 118.6 . . ?
C34 C35 H35 118.6 1_455 . ?
O31 C36 Ru1 178.5(7) . . ?
C41 N4 C45 118(2) . . ?
C41 N4 Ru1 125(2) . . ?
C45 N4 Ru1 117(2) . . ?
N4 C41 C42 124(2) . . ?
N4 C41 H41 118.0 . . ?
C42 C41 H41 118.0 . . ?
C43 C42 C41 119(2) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 116.1(19) . . ?
C42 C43 H43 122.0 . . ?
C44 C43 H43 122.0 . . ?
C45 C44 C43 119(2) . . ?
C45 C44 H44 120.7 . . ?
C43 C44 H44 120.7 . . ?
N4 C45 C44 122(2) . . ?
N4 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
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 C36 1.861(7) . ?
Ru1 C46 1.90(3) 3_556 ?
Ru1 N4 2.18(3) . ?
Ru1 N3 2.207(6) 3_556 ?
Ru1 P2 2.3441(12) . ?
Ru1 P1 2.3490(12) . ?
Ru1 Cl1 2.4092(12) . ?
Ru1 Cl2 2.4187(12) . ?
P1 C11 1.840(4) . ?
P1 C12 1.842(5) . ?
P1 C13 1.849(4) . ?
C11 N11 1.481(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N12 1.476(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N13 1.478(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N12 1.468(7) . ?
C14 N11 1.469(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 N12 1.462(6) . ?
C15 N13 1.487(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N11 1.460(7) . ?
C16 N13 1.468(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
P2 C23 1.845(5) . ?
P2 C22 1.844(5) . ?
P2 C21 1.851(5) . ?
C21 N21 1.461(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N22 1.471(6) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 N23 1.485(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N22 1.467(6) . ?
C24 N21 1.470(6) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N23 1.470(6) . ?
C25 N22 1.461(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N21 1.466(7) . ?
C26 N23 1.477(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N3 C35 1.348(8) . ?
N3 C31 1.340(10) . ?
C31 C32 1.401(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.360(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(11) 1_455 ?
C33 H33 0.9500 . ?
C34 C35 1.385(10) 1_655 ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 O31 1.132(9) . ?
N4 C41 1.33(4) . ?
N4 C45 1.37(4) . ?
C41 C42 1.40(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.39(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.47(3) . ?
C43 H43 0.9500 . ?
C44 C45 1.40(3) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 O41 1.15(3) . ?
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
C12 P1 C11 N11 -49.4(4) . . . . ?
C13 P1 C11 N11 50.2(4) . . . . ?
Ru1 P1 C11 N11 179.9(3) . . . . ?
C11 P1 C12 N12 49.5(4) . . . . ?
C13 P1 C12 N12 -49.9(4) . . . . ?
Ru1 P1 C12 N12 179.9(3) . . . . ?
C11 P1 C13 N13 -49.8(4) . . . . ?
C12 P1 C13 N13 49.9(4) . . . . ?
Ru1 P1 C13 N13 -179.5(3) . . . . ?
N13 C16 N11 C14 -54.7(5) . . . . ?
N13 C16 N11 C11 67.0(5) . . . . ?
N12 C14 N11 C16 54.4(5) . . . . ?
N12 C14 N11 C11 -67.2(5) . . . . ?
P1 C11 N11 C16 -60.3(4) . . . . ?
P1 C11 N11 C14 59.9(4) . . . . ?
N11 C14 N12 C15 -54.7(5) . . . . ?
N11 C14 N12 C12 67.7(5) . . . . ?
N13 C15 N12 C14 53.7(5) . . . . ?
N13 C15 N12 C12 -69.0(5) . . . . ?
P1 C12 N12 C14 -60.4(4) . . . . ?
P1 C12 N12 C15 61.5(5) . . . . ?
N11 C16 N13 C13 -67.1(5) . . . . ?
N11 C16 N13 C15 54.3(5) . . . . ?
P1 C13 N13 C16 59.8(4) . . . . ?
P1 C13 N13 C15 -60.8(4) . . . . ?
N12 C15 N13 C16 -53.2(5) . . . . ?
N12 C15 N13 C13 68.9(5) . . . . ?
C23 P2 C21 N21 50.0(4) . . . . ?
C22 P2 C21 N21 -50.4(4) . . . . ?
Ru1 P2 C21 N21 180.0(3) . . . . ?
C23 P2 C22 N22 -48.5(4) . . . . ?
C21 P2 C22 N22 50.9(4) . . . . ?
Ru1 P2 C22 N22 -178.1(3) . . . . ?
C22 P2 C23 N23 48.6(4) . . . . ?
C21 P2 C23 N23 -50.1(4) . . . . ?
Ru1 P2 C23 N23 178.4(3) . . . . ?
P2 C21 N21 C26 -60.7(5) . . . . ?
P2 C21 N21 C24 60.5(5) . . . . ?
N23 C26 N21 C21 67.8(5) . . . . ?
N23 C26 N21 C24 -54.8(5) . . . . ?
N22 C24 N21 C21 -67.0(5) . . . . ?
N22 C24 N21 C26 55.7(5) . . . . ?
N21 C24 N22 C25 -55.2(5) . . . . ?
N21 C24 N22 C22 67.3(5) . . . . ?
N23 C25 N22 C24 54.4(5) . . . . ?
N23 C25 N22 C22 -67.5(5) . . . . ?
P2 C22 N22 C24 -61.6(5) . . . . ?
P2 C22 N22 C25 59.1(4) . . . . ?
N22 C25 N23 C26 -54.3(5) . . . . ?
N22 C25 N23 C23 68.1(5) . . . . ?
N21 C26 N23 C25 54.3(5) . . . . ?
N21 C26 N23 C23 -68.4(5) . . . . ?
P2 C23 N23 C25 -59.9(4) . . . . ?
P2 C23 N23 C26 61.5(5) . . . . ?
C35 N3 C31 C32 0.9(10) . . . . ?
Ru1 N3 C31 C32 -178.7(5) 3_546 . . . ?
N3 C31 C32 C33 -3.1(11) . . . . ?
C31 C32 C33 C34 3.7(11) . . . 1_455 ?
C31 N3 C35 C34 0.7(11) . . . 1_455 ?
Ru1 N3 C35 C34 -179.8(6) 3_546 . . 1_455 ?
C45 N4 C41 C42 -6(4) . . . . ?
Ru1 N4 C41 C42 178.3(19) . . . . ?
N4 C41 C42 C43 12(4) . . . . ?
C41 C42 C43 C44 -15(4) . . . . ?
C42 C43 C44 C45 15(3) . . . . ?
C41 N4 C45 C44 6(5) . . . . ?
Ru1 N4 C45 C44 -178.0(18) . . . . ?
C43 C44 C45 N4 -11(4) . . . . ?
