#------------------------------------------------------------------------------
#$Date: 2025-07-05 12:10:14 +0200 (Sat 05 de Jul de 2025) $
#$Revision: 300370 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/40/1574065.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_1574065
loop_
_publ_author_name
'Gichumbi, Joel'
'Friedrich, Holger B.'
'Zamisa, Sizwe J.'
_publ_section_title
;
 Chlorido{2-[(4-chlorophenyl)iminomethyl]pyridine-κ2
 N,N′}(η6-toluene)ruthenium(II) hexafluoridophosphate
;
_journal_coeditor_code           BH4091
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x250103
_journal_paper_doi               10.1107/S2414314625001038
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '[Ru Cl (C7 H8) (C12 H9 Cl1 N2)] P F6'
_chemical_formula_moiety         'C19 H17 Cl2 N2 Ru +, F6 P -'
_chemical_formula_sum            'C19 H17 Cl2 F6 N2 P Ru'
_chemical_formula_weight         590.28
_chemical_name_systematic
'Chlorido{2-[(4-chlorophenyl)iminomethyl]pyridine-κ²N,N'}(η⁶-toluene)ruthenium(II) hexafluoridophosphate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.508(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.4238(13)
_cell_length_b                   16.1528(14)
_cell_length_c                   18.2354(16)
_cell_measurement_reflns_used    5713
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.78
_cell_measurement_theta_min      2.40
_cell_volume                     4226.8(6)
_computing_cell_refinement
;
APEX2 (Bruker, 2010)
;
_computing_data_collection
;
SAINT (Bruker, 2010)
;
_computing_data_reduction
;
SAINT (Bruker, 2010)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov et al.,  2009)
;
_computing_structure_refinement
;
SHELXL2018/3 (Sheldrick, 2015)
;
_computing_structure_solution
;
ShelXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa Duo APEXII Diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            74571
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.001
_diffrn_reflns_theta_min         1.419
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al.,  2015)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         10189
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0381
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0305P)²+2.7890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                7517
_reflns_number_total             10189
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bh4091.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574065
#BEGIN Tags that were not found in dictionaries:
_shelx_estimated_absorpt_t_min   0.858
_shelx_estimated_absorpt_t_max   0.905
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F7A 0.0628(9) 0.6670(7) 0.2924(7) 0.111(4) Uani d 0.417(6) A 2
F F9A -0.0682(9) 0.5980(9) 0.2756(8) 0.104(4) Uani d 0.417(6) A 2
F F10A 0.0691(11) 0.6026(9) 0.1885(10) 0.121(4) Uani d 0.417(6) A 2
Ru Ru1A 0.16363(2) 0.84822(2) 0.06950(2) 0.01747(7) Uani d 1 . .
Cl Cl1A 0.30832(5) 0.85330(5) 0.05113(5) 0.02794(18) Uani d 1 . .
Cl Cl2A 0.42931(7) 0.88497(6) 0.49474(5) 0.0417(2) Uani d 1 . .
P P1A 0.00425(6) 0.60271(6) 0.23620(5) 0.0278(2) Uani d 1 . .
F F1A 0.0904(4) 0.6283(5) 0.3134(3) 0.069(2) Uani d 0.583(6) A 1
F F2A -0.0806(3) 0.5824(5) 0.1594(3) 0.080(2) Uani d 0.583(6) A 1
F F3A -0.0482(5) 0.5694(4) 0.2904(4) 0.0562(19) Uani d 0.583(6) A 1
F F4A 0.0639(6) 0.6429(4) 0.1896(6) 0.0697(19) Uani d 0.583(6) A 1
F F5A 0.0485(4) 0.5176(3) 0.2322(5) 0.0749(19) Uani d 0.583(6) A 1
F F6A -0.0379(4) 0.6917(3) 0.2413(5) 0.0744(19) Uani d 0.583(6) A 1
F F8A -0.0559(9) 0.5347(6) 0.1813(6) 0.147(5) Uani d 0.417(6) A 2
F F11A 0.0598(5) 0.5324(5) 0.2940(6) 0.085(3) Uani d 0.417(6) A 2
F F12A -0.0563(5) 0.6677(5) 0.1767(5) 0.066(2) Uani d 0.417(6) A 2
N N1A 0.14963(17) 0.73032(16) 0.02050(15) 0.0226(6) Uani d 1 . .
N N2A 0.23222(17) 0.77288(16) 0.16674(14) 0.0201(5) Uani d 1 . .
C C1A 0.1114(2) 0.7115(2) -0.05628(19) 0.0270(7) Uani d 1 . .
H H1A 0.089573 0.754995 -0.093628 0.032 Uiso calc 1 . .
C C2A 0.1028(2) 0.6307(2) -0.0826(2) 0.0347(9) Uani d 1 . .
H H2A 0.075011 0.619271 -0.137443 0.042 Uiso calc 1 . .
C C3A 0.1343(3) 0.5667(2) -0.0299(2) 0.0391(9) Uani d 1 . .
H H3A 0.127392 0.510838 -0.047319 0.047 Uiso calc 1 . .
C C4A 0.1766(2) 0.5858(2) 0.0495(2) 0.0359(9) Uani d 1 . .
H H4A 0.199729 0.543025 0.087521 0.043 Uiso calc 1 . .
C C5A 0.1845(2) 0.6677(2) 0.07264(19) 0.0249(7) Uani d 1 . .
C C6A 0.2307(2) 0.6952(2) 0.15299(18) 0.0237(7) Uani d 1 . .
H H6A 0.259010 0.656724 0.194301 0.028 Uiso calc 1 . .
C C7A 0.2788(2) 0.80110(19) 0.24635(17) 0.0214(7) Uani d 1 . .
C C8A 0.3353(2) 0.8706(2) 0.26042(19) 0.0259(7) Uani d 1 . .
H H8A 0.342276 0.899942 0.217768 0.031 Uiso calc 1 . .
C C9A 0.3813(2) 0.8969(2) 0.33707(19) 0.0278(8) Uani d 1 . .
H H9A 0.420825 0.944006 0.347691 0.033 Uiso calc 1 . .
C C10A 0.3691(2) 0.8539(2) 0.39808(19) 0.0290(8) Uani d 1 . .
C C11A 0.3109(2) 0.7859(2) 0.38443(18) 0.0274(7) Uani d 1 . .
H H11A 0.302389 0.757847 0.427085 0.033 Uiso calc 1 . .
C C12A 0.2653(2) 0.7594(2) 0.30787(18) 0.0255(7) Uani d 1 . .
H H12A 0.224835 0.712896 0.297361 0.031 Uiso calc 1 . .
C C13A 0.0670(2) 0.8963(2) 0.12295(19) 0.0247(7) Uani d 1 . .
C C14A 0.1374(2) 0.9567(2) 0.1308(2) 0.0284(8) Uani d 1 . .
H H14A 0.172032 0.978788 0.181375 0.034 Uiso calc 1 . .
C C15A 0.1563(2) 0.9837(2) 0.0660(2) 0.0339(8) Uani d 1 . .
H H15A 0.204438 1.022983 0.072647 0.041 Uiso calc 1 . .
C C16A 0.1036(2) 0.9527(2) -0.0104(2) 0.0335(9) Uani d 1 . .
H H16A 0.115605 0.971601 -0.055072 0.040 Uiso calc 1 . .
C C17A 0.0344(2) 0.8944(2) -0.01880(19) 0.0307(8) Uani d 1 . .
H H17A -0.001061 0.873571 -0.069751 0.037 Uiso calc 1 . .
C C18A 0.0157(2) 0.8654(2) 0.0470(2) 0.0267(7) Uani d 1 . .
H H18A -0.031447 0.825121 0.040154 0.032 Uiso calc 1 . .
C C19A 0.0494(3) 0.8646(3) 0.1933(2) 0.0419(10) Uani d 1 . .
H H19A -0.000030 0.897490 0.201044 0.063 Uiso calc 1 . .
H H19B 0.106536 0.869097 0.240177 0.063 Uiso calc 1 . .
H H19C 0.029962 0.806506 0.184859 0.063 Uiso calc 1 . .
Ru Ru1B 0.34307(2) 0.33543(2) 0.42690(2) 0.01810(7) Uani d 1 . .
Cl Cl1B 0.19856(5) 0.36287(5) 0.44160(5) 0.02399(17) Uani d 1 . .
Cl Cl2B 0.08970(7) 0.34750(6) 0.00329(5) 0.0395(2) Uani d 1 . .
P P1B 0.49695(7) 0.10602(7) 0.25810(5) 0.0351(2) Uani d 1 . .
F F1B 0.58410(18) 0.1183(2) 0.33663(13) 0.0728(9) Uani d 1 . .
F F2B 0.40965(16) 0.09432(18) 0.17865(14) 0.0640(7) Uani d 1 . .
F F3B 0.43110(17) 0.09712(17) 0.30747(15) 0.0632(7) Uani d 1 . .
F F4B 0.56327(16) 0.11489(18) 0.20892(13) 0.0589(7) Uani d 1 . .
F F5B 0.5138(2) 0.00892(16) 0.26382(17) 0.0713(8) Uani d 1 . .
F F6B 0.4779(2) 0.20238(16) 0.25130(17) 0.0750(8) Uani d 1 . .
N N1B 0.34625(17) 0.22625(16) 0.48847(15) 0.0223(6) Uani d 1 . .
N N2B 0.27009(17) 0.25245(16) 0.33833(14) 0.0210(6) Uani d 1 . .
C C1B 0.3824(2) 0.2166(2) 0.56678(18) 0.0272(7) Uani d 1 . .
H H1B 0.406219 0.263764 0.599037 0.033 Uiso calc 1 . .
C C2B 0.3863(2) 0.1406(2) 0.6023(2) 0.0322(8) Uani d 1 . .
H H2B 0.412190 0.135867 0.658062 0.039 Uiso calc 1 . .
C C3B 0.3524(2) 0.0713(2) 0.5561(2) 0.0350(9) Uani d 1 . .
H H3B 0.357138 0.018036 0.579430 0.042 Uiso calc 1 . .
C C4B 0.3113(2) 0.0812(2) 0.4752(2) 0.0334(8) Uani d 1 . .
H H4B 0.285096 0.035139 0.442132 0.040 Uiso calc 1 . .
C C5B 0.3090(2) 0.1591(2) 0.44323(19) 0.0244(7) Uani d 1 . .
C C6B 0.2658(2) 0.1777(2) 0.35988(19) 0.0242(7) Uani d 1 . .
H H6B 0.235425 0.135931 0.322651 0.029 Uiso calc 1 . .
C C7B 0.2267(2) 0.2743(2) 0.25661(17) 0.0219(7) Uani d 1 . .
C C8B 0.2354(2) 0.2238(2) 0.19851(18) 0.0271(7) Uani d 1 . .
H H8B 0.270402 0.174009 0.212203 0.033 Uiso calc 1 . .
C C9B 0.1927(2) 0.2464(2) 0.12023(19) 0.0302(8) Uani d 1 . .
H H9B 0.197795 0.212221 0.079599 0.036 Uiso calc 1 . .
C C10B 0.1430(2) 0.3191(2) 0.10210(18) 0.0279(7) Uani d 1 . .
C C11B 0.1348(2) 0.3710(2) 0.15957(19) 0.0289(8) Uani d 1 . .
H H11B 0.100670 0.421212 0.145506 0.035 Uiso calc 1 . .
C C12B 0.1772(2) 0.3484(2) 0.23805(19) 0.0258(7) Uani d 1 . .
H H12B 0.172600 0.382963 0.278597 0.031 Uiso calc 1 . .
C C13B 0.3619(2) 0.4668(2) 0.3996(2) 0.0283(8) Uani d 1 . .
C C14B 0.3997(2) 0.4533(2) 0.4831(2) 0.0320(8) Uani d 1 . .
H H14B 0.379411 0.486742 0.516654 0.038 Uiso calc 1 . .
C C15B 0.4657(2) 0.3918(2) 0.5154(2) 0.0336(9) Uani d 1 . .
H H15B 0.492026 0.384447 0.570915 0.040 Uiso calc 1 . .
C C16B 0.4935(2) 0.3403(2) 0.4658(2) 0.0378(9) Uani d 1 . .
H H16B 0.537474 0.297362 0.487839 0.045 Uiso calc 1 . .
C C17B 0.4568(2) 0.3520(2) 0.3840(2) 0.0350(9) Uani d 1 . .
H H17B 0.475427 0.317339 0.350349 0.042 Uiso calc 1 . .
C C18B 0.3915(2) 0.4163(2) 0.3524(2) 0.0314(8) Uani d 1 . .
H H18B 0.367249 0.425007 0.297038 0.038 Uiso calc 1 . .
C C19B 0.2906(3) 0.5326(2) 0.3657(3) 0.0455(10) Uani d 1 . .
H H19D 0.321157 0.586785 0.373632 0.068 Uiso calc 1 . .
H H19E 0.245434 0.531547 0.392066 0.068 Uiso calc 1 . .
H H19F 0.258181 0.522634 0.309193 0.068 Uiso calc 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'
F F 0.0171 0.0103 '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
N1A Ru1A Cl1A . . 85.76(7) ?
N1A Ru1A N2A . . 76.82(10) ?
N1A Ru1A C13A . . 122.20(11) ?
N1A Ru1A C14A . . 160.06(12) ?
N1A Ru1A C15A . . 154.87(12) ?
N1A Ru1A C16A . . 117.75(12) ?
N1A Ru1A C17A . . 94.17(12) ?
N1A Ru1A C18A . . 95.69(11) ?
N2A Ru1A Cl1A . . 86.00(7) ?
N2A Ru1A C13A . . 92.52(11) ?
N2A Ru1A C14A . . 99.40(11) ?
N2A Ru1A C15A . . 127.66(12) ?
N2A Ru1A C16A . . 165.41(12) ?
N2A Ru1A C17A . . 149.94(12) ?
N2A Ru1A C18A . . 113.74(11) ?
C13A Ru1A Cl1A . . 150.92(9) ?
C14A Ru1A Cl1A . . 113.72(9) ?
C14A Ru1A C13A . . 37.91(12) ?
C14A Ru1A C16A . . 67.24(13) ?
C15A Ru1A Cl1A . . 90.15(9) ?
C15A Ru1A C13A . . 67.92(13) ?
C15A Ru1A C14A . . 36.88(13) ?
C15A Ru1A C16A . . 37.77(13) ?
C16A Ru1A Cl1A . . 93.96(9) ?
C16A Ru1A C13A . . 80.42(12) ?
C17A Ru1A Cl1A . . 122.34(10) ?
C17A Ru1A C13A . . 67.83(12) ?
C17A Ru1A C14A . . 79.29(12) ?
C17A Ru1A C15A . . 67.30(13) ?
C17A Ru1A C16A . . 36.98(13) ?
C18A Ru1A Cl1A . . 160.06(9) ?
C18A Ru1A C13A . . 37.54(12) ?
C18A Ru1A C14A . . 67.59(12) ?
C18A Ru1A C15A . . 80.10(13) ?
C18A Ru1A C16A . . 67.72(13) ?
C18A Ru1A C17A . . 37.75(12) ?
F7A P1A F9A . . 94.2(9) ?
F7A P1A F10A . . 91.9(9) ?
F7A P1A F8A . . 177.7(6) ?
F7A P1A F11A . . 89.9(5) ?
F7A P1A F12A . . 93.8(5) ?
F9A P1A F10A . . 173.6(9) ?
F9A P1A F8A . . 84.3(9) ?
F9A P1A F11A . . 87.8(5) ?
F9A P1A F12A . . 90.4(5) ?
F10A P1A F11A . . 94.0(7) ?
F10A P1A F12A . . 87.4(6) ?
F1A P1A F4A . . 84.7(4) ?
F2A P1A F1A . . 177.1(4) ?
F2A P1A F3A . . 92.1(4) ?
F2A P1A F4A . . 93.7(4) ?
F2A P1A F6A . . 90.9(3) ?
F3A P1A F1A . . 89.3(4) ?
F3A P1A F4A . . 173.5(4) ?
F3A P1A F6A . . 87.5(3) ?
F5A P1A F1A . . 91.8(3) ?
F5A P1A F2A . . 90.6(4) ?
F5A P1A F3A . . 93.6(3) ?
F5A P1A F4A . . 89.2(3) ?
F5A P1A F6A . . 178.1(3) ?
F6A P1A F1A . . 86.6(3) ?
F6A P1A F4A . . 89.5(3) ?
F8A P1A F10A . . 89.7(9) ?
F8A P1A F11A . . 88.4(5) ?
F8A P1A F12A . . 87.9(5) ?
F12A P1A F11A . . 176.0(4) ?
C1A N1A Ru1A . . 126.4(2) ?
C1A N1A C5A . . 118.2(3) ?
C5A N1A Ru1A . . 115.4(2) ?
C6A N2A Ru1A . . 116.0(2) ?
C6A N2A C7A . . 118.4(3) ?
C7A N2A Ru1A . . 125.6(2) ?
N1A C1A H1A . . 119.1 ?
N1A C1A C2A . . 121.8(3) ?
C2A C1A H1A . . 119.1 ?
C1A C2A H2A . . 119.9 ?
C3A C2A C1A . . 120.2(3) ?
C3A C2A H2A . . 119.9 ?
C2A C3A H3A . . 120.8 ?
C2A C3A C4A . . 118.3(3) ?
C4A C3A H3A . . 120.8 ?
C3A C4A H4A . . 120.4 ?
C5A C4A C3A . . 119.1(3) ?
C5A C4A H4A . . 120.4 ?
N1A C5A C4A . . 122.2(3) ?
N1A C5A C6A . . 113.8(3) ?
C4A C5A C6A . . 124.0(3) ?
N2A C6A C5A . . 117.9(3) ?
N2A C6A H6A . . 121.1 ?
C5A C6A H6A . . 121.1 ?
C8A C7A N2A . . 119.4(3) ?
C8A C7A C12A . . 120.9(3) ?
C12A C7A N2A . . 119.7(3) ?
C7A C8A H8A . . 120.3 ?
C9A C8A C7A . . 119.4(3) ?
C9A C8A H8A . . 120.3 ?
C8A C9A H9A . . 120.3 ?
C10A C9A C8A . . 119.3(3) ?
C10A C9A H9A . . 120.3 ?
C9A C10A Cl2A . . 119.5(3) ?
C9A C10A C11A . . 121.7(3) ?
C11A C10A Cl2A . . 118.8(3) ?
C10A C11A H11A . . 120.5 ?
C12A C11A C10A . . 119.0(3) ?
C12A C11A H11A . . 120.5 ?
C7A C12A H12A . . 120.2 ?
C11A C12A C7A . . 119.7(3) ?
C11A C12A H12A . . 120.2 ?
C14A C13A Ru1A . . 70.83(18) ?
C14A C13A C19A . . 121.3(3) ?
C18A C13A Ru1A . . 70.58(18) ?
C18A C13A C14A . . 118.2(3) ?
C18A C13A C19A . . 120.5(3) ?
C19A C13A Ru1A . . 128.7(2) ?
Ru1A C14A H14A . . 130.7 ?
C13A C14A Ru1A . . 71.26(18) ?
C13A C14A H14A . . 119.4 ?
C15A C14A Ru1A . . 71.5(2) ?
C15A C14A C13A . . 121.3(3) ?
C15A C14A H14A . . 119.4 ?
Ru1A C15A H15A . . 129.3 ?
C14A C15A Ru1A . . 71.66(19) ?
C14A C15A H15A . . 120.0 ?
C14A C15A C16A . . 120.0(3) ?
C16A C15A Ru1A . . 71.4(2) ?
C16A C15A H15A . . 120.0 ?
Ru1A C16A H16A . . 130.4 ?
C15A C16A Ru1A . . 70.80(18) ?
C15A C16A H16A . . 120.4 ?
C17A C16A Ru1A . . 70.90(19) ?
C17A C16A C15A . . 119.2(3) ?
C17A C16A H16A . . 120.4 ?
Ru1A C17A H17A . . 130.0 ?
C16A C17A Ru1A . . 72.12(18) ?
C16A C17A H17A . . 119.4 ?
C16A C17A C18A . . 121.2(3) ?
C18A C17A Ru1A . . 71.08(17) ?
C18A C17A H17A . . 119.4 ?
Ru1A C18A H18A . . 129.4 ?
C13A C18A Ru1A . . 71.88(18) ?
C13A C18A C17A . . 120.1(3) ?
C13A C18A H18A . . 119.9 ?
C17A C18A Ru1A . . 71.17(18) ?
C17A C18A H18A . . 119.9 ?
C13A C19A H19A . . 109.5 ?
C13A C19A H19B . . 109.5 ?
C13A C19A H19C . . 109.5 ?
H19A C19A H19B . . 109.5 ?
H19A C19A H19C . . 109.5 ?
H19B C19A H19C . . 109.5 ?
N1B Ru1B Cl1B . . 86.27(7) ?
N1B Ru1B N2B . . 76.84(10) ?
N1B Ru1B C13B . . 161.87(12) ?
N1B Ru1B C14B . . 123.96(12) ?
N1B Ru1B C15B . . 96.41(12) ?
N1B Ru1B C16B . . 92.51(12) ?
N1B Ru1B C17B . . 115.72(12) ?
N1B Ru1B C18B . . 152.72(12) ?
N2B Ru1B Cl1B . . 86.85(7) ?
N2B Ru1B C13B . . 121.24(11) ?
N2B Ru1B C14B . . 158.91(12) ?
N2B Ru1B C15B . . 156.38(13) ?
N2B Ru1B C16B . . 119.13(13) ?
N2B Ru1B C17B . . 94.47(12) ?
N2B Ru1B C18B . . 96.46(12) ?
C13B Ru1B Cl1B . . 92.98(9) ?
C14B Ru1B Cl1B . . 90.82(10) ?
C14B Ru1B C13B . . 37.92(12) ?
C14B Ru1B C18B . . 66.75(13) ?
C15B Ru1B Cl1B . . 115.59(11) ?
C15B Ru1B C13B . . 67.59(13) ?
C15B Ru1B C14B . . 37.10(13) ?
C15B Ru1B C18B . . 79.11(13) ?
C16B Ru1B Cl1B . . 153.03(12) ?
C16B Ru1B C13B . . 79.99(13) ?
C16B Ru1B C14B . . 67.63(14) ?
C16B Ru1B C15B . . 37.74(14) ?
C16B Ru1B C17B . . 37.55(14) ?
C16B Ru1B C18B . . 67.38(13) ?
C17B Ru1B Cl1B . . 157.72(10) ?
C17B Ru1B C13B . . 67.34(13) ?
C17B Ru1B C14B . . 79.99(14) ?
C17B Ru1B C15B . . 67.77(14) ?
C17B Ru1B C18B . . 37.63(13) ?
C18B Ru1B Cl1B . . 120.10(10) ?
C18B Ru1B C13B . . 36.31(13) ?
F1B P1B F2B . . 179.44(17) ?
F1B P1B F3B . . 90.34(14) ?
F1B P1B F4B . . 89.45(14) ?
F1B P1B F5B . . 89.99(16) ?
F1B P1B F6B . . 91.13(17) ?
F2B P1B F3B . . 90.11(15) ?
F2B P1B F4B . . 90.10(14) ?
F2B P1B F5B . . 90.35(16) ?
F3B P1B F4B . . 179.79(15) ?
F5B P1B F3B . . 89.81(15) ?
F5B P1B F4B . . 90.13(16) ?
F6B P1B F2B . . 88.53(15) ?
F6B P1B F3B . . 89.68(16) ?
F6B P1B F4B . . 90.38(16) ?
F6B P1B F5B . . 178.77(17) ?
C1B N1B Ru1B . . 126.3(2) ?
C1B N1B C5B . . 118.3(3) ?
C5B N1B Ru1B . . 115.4(2) ?
C6B N2B Ru1B . . 116.3(2) ?
C6B N2B C7B . . 119.6(3) ?
C7B N2B Ru1B . . 124.1(2) ?
N1B C1B H1B . . 118.9 ?
N1B C1B C2B . . 122.3(3) ?
C2B C1B H1B . . 118.9 ?
C1B C2B H2B . . 120.2 ?
C1B C2B C3B . . 119.6(3) ?
C3B C2B H2B . . 120.2 ?
C2B C3B H3B . . 120.7 ?
C2B C3B C4B . . 118.5(3) ?
C4B C3B H3B . . 120.7 ?
C3B C4B H4B . . 120.5 ?
C5B C4B C3B . . 119.1(3) ?
C5B C4B H4B . . 120.5 ?
N1B C5B C4B . . 122.1(3) ?
N1B C5B C6B . . 113.7(3) ?
C4B C5B C6B . . 124.2(3) ?
N2B C6B C5B . . 117.5(3) ?
N2B C6B H6B . . 121.2 ?
C5B C6B H6B . . 121.2 ?
C8B C7B N2B . . 120.7(3) ?
C8B C7B C12B . . 121.3(3) ?
C12B C7B N2B . . 118.0(3) ?
C7B C8B H8B . . 120.3 ?
C7B C8B C9B . . 119.5(3) ?
C9B C8B H8B . . 120.3 ?
C8B C9B H9B . . 120.5 ?
C10B C9B C8B . . 119.0(3) ?
C10B C9B H9B . . 120.5 ?
C9B C10B Cl2B . . 118.9(3) ?
C9B C10B C11B . . 122.2(3) ?
C11B C10B Cl2B . . 118.9(3) ?
C10B C11B H11B . . 120.6 ?
C10B C11B C12B . . 118.9(3) ?
C12B C11B H11B . . 120.6 ?
C7B C12B H12B . . 120.5 ?
C11B C12B C7B . . 119.1(3) ?
C11B C12B H12B . . 120.5 ?
C14B C13B Ru1B . . 69.71(19) ?
C14B C13B C19B . . 119.9(3) ?
C18B C13B Ru1B . . 71.1(2) ?
C18B C13B C14B . . 118.4(3) ?
C18B C13B C19B . . 121.7(3) ?
C19B C13B Ru1B . . 129.5(2) ?
Ru1B C14B H14B . . 128.9 ?
C13B C14B Ru1B . . 72.37(18) ?
C13B C14B H14B . . 119.8 ?
C15B C14B Ru1B . . 71.3(2) ?
C15B C14B C13B . . 120.5(3) ?
C15B C14B H14B . . 119.8 ?
Ru1B C15B H15B . . 130.7 ?
C14B C15B Ru1B . . 71.56(18) ?
C14B C15B H15B . . 120.0 ?
C14B C15B C16B . . 120.0(3) ?
C16B C15B Ru1B . . 70.39(19) ?
C16B C15B H15B . . 120.0 ?
Ru1B C16B H16B . . 128.7 ?
C15B C16B Ru1B . . 71.88(19) ?
C15B C16B H16B . . 119.8 ?
C17B C16B Ru1B . . 71.92(19) ?
C17B C16B C15B . . 120.4(3) ?
C17B C16B H16B . . 119.8 ?
Ru1B C17B H17B . . 129.2 ?
C16B C17B Ru1B . . 70.5(2) ?
C16B C17B H17B . . 120.6 ?
C16B C17B C18B . . 118.9(3) ?
C18B C17B Ru1B . . 71.95(19) ?
C18B C17B H17B . . 120.6 ?
Ru1B C18B H18B . . 130.8 ?
C13B C18B Ru1B . . 72.62(19) ?
C13B C18B C17B . . 121.9(3) ?
C13B C18B H18B . . 119.0 ?
C17B C18B Ru1B . . 70.4(2) ?
C17B C18B H18B . . 119.0 ?
C13B C19B H19D . . 109.5 ?
C13B C19B H19E . . 109.5 ?
C13B C19B H19F . . 109.5 ?
H19D C19B H19E . . 109.5 ?
H19D C19B H19F . . 109.5 ?
H19E C19B H19F . . 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
F7A P1A . 1.505(8) ?
F9A P1A . 1.536(10) ?
F10A P1A . 1.548(10) ?
Ru1A Cl1A . 2.3764(8) ?
Ru1A N1A . 2.081(3) ?
Ru1A N2A . 2.090(2) ?
Ru1A C13A . 2.199(3) ?
Ru1A C14A . 2.194(3) ?
Ru1A C15A . 2.191(3) ?
Ru1A C16A . 2.199(3) ?
Ru1A C17A . 2.184(3) ?
Ru1A C18A . 2.182(3) ?
Cl2A C10A . 1.738(3) ?
P1A F1A . 1.596(5) ?
P1A F2A . 1.561(4) ?
P1A F3A . 1.583(6) ?
P1A F4A . 1.601(7) ?
P1A F5A . 1.548(4) ?
P1A F6A . 1.595(4) ?
P1A F8A . 1.545(7) ?
P1A F11A . 1.572(6) ?
P1A F12A . 1.551(5) ?
N1A C1A . 1.340(4) ?
N1A C5A . 1.357(4) ?
N2A C6A . 1.279(4) ?
N2A C7A . 1.438(4) ?
C1A H1A . 0.9500 ?
C1A C2A . 1.381(5) ?
C2A H2A . 0.9500 ?
C2A C3A . 1.374(5) ?
C3A H3A . 0.9500 ?
C3A C4A . 1.387(5) ?
C4A H4A . 0.9500 ?
C4A C5A . 1.380(5) ?
C5A C6A . 1.444(4) ?
C6A H6A . 0.9500 ?
C7A C8A . 1.387(4) ?
C7A C12A . 1.388(4) ?
C8A H8A . 0.9500 ?
C8A C9A . 1.382(4) ?
C9A H9A . 0.9500 ?
C9A C10A . 1.381(5) ?
C10A C11A . 1.382(5) ?
C11A H11A . 0.9500 ?
C11A C12A . 1.381(4) ?
C12A H12A . 0.9500 ?
C13A C14A . 1.427(5) ?
C13A C18A . 1.410(4) ?
C13A C19A . 1.497(5) ?
C14A H14A . 0.9500 ?
C14A C15A . 1.387(5) ?
C15A H15A . 0.9500 ?
C15A C16A . 1.421(5) ?
C16A H16A . 0.9500 ?
C16A C17A . 1.390(5) ?
C17A H17A . 0.9500 ?
C17A C18A . 1.413(5) ?
C18A H18A . 0.9500 ?
C19A H19A . 0.9800 ?
C19A H19B . 0.9800 ?
C19A H19C . 0.9800 ?
Ru1B Cl1B . 2.3821(8) ?
Ru1B N1B . 2.081(3) ?
Ru1B N2B . 2.083(2) ?
Ru1B C13B . 2.222(3) ?
Ru1B C14B . 2.187(3) ?
Ru1B C15B . 2.184(3) ?
Ru1B C16B . 2.165(3) ?
Ru1B C17B . 2.183(3) ?
Ru1B C18B . 2.203(3) ?
Cl2B C10B . 1.746(3) ?
P1B F1B . 1.576(2) ?
P1B F2B . 1.587(2) ?
P1B F3B . 1.592(3) ?
P1B F4B . 1.595(2) ?
P1B F5B . 1.587(3) ?
P1B F6B . 1.580(3) ?
N1B C1B . 1.338(4) ?
N1B C5B . 1.356(4) ?
N2B C6B . 1.279(4) ?
N2B C7B . 1.436(4) ?
C1B H1B . 0.9500 ?
C1B C2B . 1.379(5) ?
C2B H2B . 0.9500 ?
C2B C3B . 1.383(5) ?
C3B H3B . 0.9500 ?
C3B C4B . 1.386(5) ?
C4B H4B . 0.9500 ?
C4B C5B . 1.381(4) ?
C5B C6B . 1.450(4) ?
C6B H6B . 0.9500 ?
C7B C8B . 1.382(4) ?
C7B C12B . 1.393(4) ?
C8B H8B . 0.9500 ?
C8B C9B . 1.384(4) ?
C9B H9B . 0.9500 ?
C9B C10B . 1.375(5) ?
C10B C11B . 1.383(5) ?
C11B H11B . 0.9500 ?
C11B C12B . 1.387(4) ?
C12B H12B . 0.9500 ?
C13B C14B . 1.433(5) ?
C13B C18B . 1.379(5) ?
C13B C19B . 1.491(5) ?
C14B H14B . 0.9500 ?
C14B C15B . 1.391(5) ?
C15B H15B . 0.9500 ?
C15B C16B . 1.407(5) ?
C16B H16B . 0.9500 ?
C16B C17B . 1.400(5) ?
C17B H17B . 0.9500 ?
C17B C18B . 1.415(5) ?
C18B H18B . 0.9500 ?
C19B H19D . 0.9800 ?
C19B H19E . 0.9800 ?
C19B H19F . 0.9800 ?
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
C1A H1A F7A 4_575 0.95 2.33 3.242(11) 160 yes
C3A H3A F2A 3_565 0.95 2.43 3.261(8) 147 yes
C19A H19A F11A 2 0.98 2.38 3.243(9) 146 yes
C15B H15B F4B 4_566 0.95 2.35 3.292(4) 172 yes
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
Ru1A N1A C1A C2A . . . . -177.9(2) ?
Ru1A N1A C5A C4A . . . . 176.9(3) ?
Ru1A N1A C5A C6A . . . . -3.7(4) ?
Ru1A N2A C6A C5A . . . . 1.5(4) ?
Ru1A N2A C7A C8A . . . . -43.7(4) ?
Ru1A N2A C7A C12A . . . . 135.1(3) ?
Ru1A C13A C14A C15A . . . . 53.2(3) ?
Ru1A C13A C18A C17A . . . . -54.4(3) ?
Ru1A C14A C15A C16A . . . . 54.6(3) ?
Ru1A C15A C16A C17A . . . . 53.8(3) ?
Ru1A C16A C17A C18A . . . . 53.6(3) ?
Ru1A C17A C18A C13A . . . . 54.7(3) ?
Cl2A C10A C11A C12A . . . . -177.9(2) ?
N1A C1A C2A C3A . . . . -0.4(5) ?
N1A C5A C6A N2A . . . . 1.5(4) ?
N2A C7A C8A C9A . . . . -178.9(3) ?
N2A C7A C12A C11A . . . . 179.2(3) ?
C1A N1A C5A C4A . . . . -4.1(5) ?
C1A N1A C5A C6A . . . . 175.3(3) ?
C1A C2A C3A C4A . . . . -1.5(5) ?
C2A C3A C4A C5A . . . . 0.7(5) ?
C3A C4A C5A N1A . . . . 2.2(5) ?
C3A C4A C5A C6A . . . . -177.1(3) ?
C4A C5A C6A N2A . . . . -179.2(3) ?
C5A N1A C1A C2A . . . . 3.2(5) ?
C6A N2A C7A C8A . . . . 137.3(3) ?
C6A N2A C7A C12A . . . . -43.9(4) ?
C7A N2A C6A C5A . . . . -179.4(3) ?
C7A C8A C9A C10A . . . . -0.8(5) ?
C8A C7A C12A C11A . . . . -2.0(5) ?
C8A C9A C10A Cl2A . . . . 178.2(3) ?
C8A C9A C10A C11A . . . . -1.0(5) ?
C9A C10A C11A C12A . . . . 1.3(5) ?
C10A C11A C12A C7A . . . . 0.2(5) ?
C12A C7A C8A C9A . . . . 2.3(5) ?
C13A C14A C15A Ru1A . . . . -53.1(3) ?
C13A C14A C15A C16A . . . . 1.5(5) ?
C14A C13A C18A Ru1A . . . . 54.3(2) ?
C14A C13A C18A C17A . . . . -0.1(4) ?
C14A C15A C16A Ru1A . . . . -54.7(3) ?
C14A C15A C16A C17A . . . . -0.9(5) ?
C15A C16A C17A Ru1A . . . . -53.7(3) ?
C15A C16A C17A C18A . . . . -0.1(5) ?
C16A C17A C18A Ru1A . . . . -54.1(3) ?
C16A C17A C18A C13A . . . . 0.7(5) ?
C18A C13A C14A Ru1A . . . . -54.2(3) ?
C18A C13A C14A C15A . . . . -1.0(5) ?
C19A C13A C14A Ru1A . . . . 124.3(3) ?
C19A C13A C14A C15A . . . . 177.5(3) ?
C19A C13A C18A Ru1A . . . . -124.2(3) ?
C19A C13A C18A C17A . . . . -178.6(3) ?
Ru1B N1B C1B C2B . . . . -176.1(2) ?
Ru1B N1B C5B C4B . . . . 175.8(3) ?
Ru1B N1B C5B C6B . . . . -5.4(3) ?
Ru1B N2B C6B C5B . . . . 2.0(4) ?
Ru1B N2B C7B C8B . . . . 135.9(3) ?
Ru1B N2B C7B C12B . . . . -43.0(4) ?
Ru1B C13B C14B C15B . . . . 54.8(3) ?
Ru1B C13B C18B C17B . . . . -52.5(3) ?
Ru1B C14B C15B C16B . . . . 53.1(3) ?
Ru1B C15B C16B C17B . . . . 55.2(3) ?
Ru1B C16B C17B C18B . . . . 55.2(3) ?
Ru1B C17B C18B C13B . . . . 53.5(3) ?
Cl2B C10B C11B C12B . . . . -179.9(3) ?
N1B C1B C2B C3B . . . . 0.3(5) ?
N1B C5B C6B N2B . . . . 2.2(4) ?
N2B C7B C8B C9B . . . . 179.9(3) ?
N2B C7B C12B C11B . . . . 179.9(3) ?
C1B N1B C5B C4B . . . . -3.1(5) ?
C1B N1B C5B C6B . . . . 175.7(3) ?
C1B C2B C3B C4B . . . . -2.9(5) ?
C2B C3B C4B C5B . . . . 2.5(5) ?
C3B C4B C5B N1B . . . . 0.5(5) ?
C3B C4B C5B C6B . . . . -178.2(3) ?
C4B C5B C6B N2B . . . . -178.9(3) ?
C5B N1B C1B C2B . . . . 2.7(5) ?
C6B N2B C7B C8B . . . . -43.3(4) ?
C6B N2B C7B C12B . . . . 137.8(3) ?
C7B N2B C6B C5B . . . . -178.7(3) ?
C7B C8B C9B C10B . . . . 0.4(5) ?
C8B C7B C12B C11B . . . . 1.0(5) ?
C8B C9B C10B Cl2B . . . . 179.7(3) ?
C8B C9B C10B C11B . . . . 0.7(5) ?
C9B C10B C11B C12B . . . . -0.9(5) ?
C10B C11B C12B C7B . . . . 0.0(5) ?
C12B C7B C8B C9B . . . . -1.2(5) ?
C13B C14B C15B Ru1B . . . . -55.3(3) ?
C13B C14B C15B C16B . . . . -2.2(5) ?
C14B C13B C18B Ru1B . . . . 53.0(3) ?
C14B C13B C18B C17B . . . . 0.5(5) ?
C14B C15B C16B Ru1B . . . . -53.6(3) ?
C14B C15B C16B C17B . . . . 1.6(5) ?
C15B C16B C17B Ru1B . . . . -55.2(3) ?
C15B C16B C17B C18B . . . . 0.0(5) ?
C16B C17B C18B Ru1B . . . . -54.5(3) ?
C16B C17B C18B C13B . . . . -1.1(5) ?
C18B C13B C14B Ru1B . . . . -53.7(3) ?
C18B C13B C14B C15B . . . . 1.1(5) ?
C19B C13B C14B Ru1B . . . . 124.7(3) ?
C19B C13B C14B C15B . . . . 179.5(3) ?
C19B C13B C18B Ru1B . . . . -125.3(3) ?
C19B C13B C18B C17B . . . . -177.8(3) ?
