#------------------------------------------------------------------------------
#$Date: 2021-12-06 10:17:48 +0200 (Mon, 06 Dec 2021) $
#$Revision: 271122 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/55/1565536.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_1565536
loop_
_publ_author_name
'Purkait, Kallol'
'Mukherjee, Arindam'
_publ_section_title
;
 Cytotoxicity and reactivity of a redox active 1,4-quinone-pyrazole
 compound and its Ru(II)-p-cymene complex
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119361
_journal_paper_doi               10.1016/j.ica.2019.119361
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C26 H32 Cl N4 O2 Ru, F6 P'
_chemical_formula_sum            'C26 H32 Cl F6 N4 O2 P Ru'
_chemical_formula_weight         713.67
_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     iterative
_cell_angle_alpha                90
_cell_angle_beta                 95.4630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7150(2)
_cell_length_b                   13.2905(2)
_cell_length_c                   18.5755(2)
_cell_measurement_reflns_used    6772
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0030
_cell_measurement_theta_min      3.5190
_cell_volume                     2879.04(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9160
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -16.00   14.00   1.0000    2.8600
omega____ theta____ kappa____ phi______ frames
    -      -18.1632  -99.0000  -30.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega   34.00   69.00   1.0000    2.8600
omega____ theta____ kappa____ phi______ frames
    -       20.0382 -178.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -14.00   24.00   1.0000    2.8600
omega____ theta____ kappa____ phi______ frames
    -      -18.1632  -99.0000  150.0000 38

#__ type_ start__ end____ width___ exp.time_
  4 omega  -53.00   47.00   1.0000    2.8600
omega____ theta____ kappa____ phi______ frames
    -       20.0382  -38.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
  5 omega   54.00   92.00   1.0000    2.8600
omega____ theta____ kappa____ phi______ frames
    -       20.0382  178.0000  150.0000 38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0605252000
_diffrn_orient_matrix_UB_12      0.0006424000
_diffrn_orient_matrix_UB_13      -0.0074620000
_diffrn_orient_matrix_UB_21      0.0012966000
_diffrn_orient_matrix_UB_22      0.0531177000
_diffrn_orient_matrix_UB_23      -0.0035329000
_diffrn_orient_matrix_UB_31      0.0059801000
_diffrn_orient_matrix_UB_32      -0.0051220000
_diffrn_orient_matrix_UB_33      -0.0374550000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12166
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.939
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Blocked shaped'
_exptl_crystal_F_000             1447.3
_exptl_crystal_size_max          0.357
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.104
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.103
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0415
_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)+(0.0400P)²+7.6644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1038
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4977
_reflns_number_total             5894
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119361.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C26 H32 Cl N4 O2 Ru, F6 P'
_cod_database_code               1565536
_chemical_oxdiff_formula         C26H32Cl1N4O2Ru1
_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.
;
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C8-O2 = O1-C11
 1.36 with sigma of 0.02
 C8-O2
 1.36 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uiso(F3B) = Uiso(F3A)
Uiso(F6B) = Uiso(F6A)
Uiso(F4A) = Uiso(F4B)
Uiso(F5A) = Uiso(F5B)
4. Others
 Sof(F3B)=1-FVAR(1)
 Sof(F3A)=FVAR(1)
 Sof(F5B)=1-FVAR(2)
 Sof(F5A)=FVAR(2)
 Fixed Sof: F4B(0.33) F6B(0.33) F6A(0.33) F4A(0.33) F3(0.33) F4(0.33)
5.a Ternary CH refined with riding coordinates:
 C24(H24)
5.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C14(H14), C3(H3), C23(H23), C19(H19), C9(H9), C20(H20), C10(H10)
5.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C26(H26A,H26B,H26C), C1(H1A,H1B,H1C), C5(H5A,H5B,H5C),
 C25(H25A,H25B,H25C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
5.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_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 0.28179(2) 0.79234(2) 0.49700(2) 0.01231(9) Uani 1 1 d . . . . .
Cl1 Cl 0.46235(7) 0.82762(7) 0.56346(4) 0.01905(19) Uani 1 1 d . . . . .
O2 O 0.0937(2) 0.4647(2) 0.46914(13) 0.0245(6) Uani 1 1 d D . . . .
H2 H 0.154614 0.439755 0.485730 0.037 Uiso 1 1 calc GR . . . .
N2 N 0.3520(2) 0.6791(2) 0.36105(14) 0.0140(6) Uani 1 1 d . . . . .
N3 N 0.3155(2) 0.6382(2) 0.52846(14) 0.0151(6) Uani 1 1 d . . . . .
N1 N 0.3778(2) 0.7612(2) 0.40599(14) 0.0138(6) Uani 1 1 d . . . . .
O1 O 0.1794(2) 0.6986(2) 0.24933(13) 0.0255(6) Uani 1 1 d D . . . .
H1 H 0.237672 0.731374 0.260538 0.038 Uiso 1 1 calc GR . . . .
N4 N 0.3046(2) 0.5594(2) 0.47872(14) 0.0143(6) Uani 1 1 d . . . . .
C22 C 0.2246(3) 0.9406(3) 0.52940(18) 0.0175(7) Uani 1 1 d . . . . .
H22 H 0.267544 0.994368 0.549222 0.021 Uiso 1 1 calc R . . . .
C13 C 0.3590(3) 0.5950(3) 0.59023(18) 0.0188(7) Uani 1 1 d . . . . .
C14 C 0.3754(3) 0.4914(3) 0.57993(19) 0.0234(8) Uani 1 1 d . . . . .
H14 H 0.405835 0.445900 0.614668 0.028 Uiso 1 1 calc R . . . .
C3 C 0.5043(3) 0.7474(3) 0.32247(17) 0.0176(7) Uani 1 1 d . . . . .
H3 H 0.567471 0.760367 0.297134 0.021 Uiso 1 1 calc R . . . .
C12 C 0.3827(4) 0.6500(3) 0.66031(19) 0.0291(9) Uani 1 1 d . . . . .
H12A H 0.463073 0.664923 0.668274 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.360548 0.608793 0.699086 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.339659 0.711572 0.658552 0.044 Uiso 1 1 calc GR . . . .
C23 C 0.1846(3) 0.8667(3) 0.57653(18) 0.0167(7) Uani 1 1 d . . . . .
H23 H 0.202224 0.872638 0.626231 0.020 Uiso 1 1 calc R . . . .
C21 C 0.2011(3) 0.9348(3) 0.45396(18) 0.0182(7) Uani 1 1 d . . . . .
C15 C 0.3388(3) 0.4697(3) 0.50979(19) 0.0196(7) Uani 1 1 d . . . . .
C24 C 0.2378(3) 1.0194(3) 0.4064(2) 0.0246(8) Uani 1 1 d . . . . .
H24 H 0.313893 1.042330 0.426189 0.029 Uiso 1 1 calc R . . . .
C4 C 0.4273(3) 0.6709(3) 0.30945(17) 0.0159(7) Uani 1 1 d . . . . .
C2 C 0.4704(3) 0.8030(3) 0.38145(18) 0.0168(7) Uani 1 1 d . . . . .
C18 C 0.1188(3) 0.7848(3) 0.54845(18) 0.0173(7) Uani 1 1 d . . . . .
C6 C 0.2462(3) 0.6285(3) 0.36183(17) 0.0142(7) Uani 1 1 d . . . . .
C19 C 0.0946(3) 0.7777(3) 0.47177(18) 0.0154(7) Uani 1 1 d . . . . .
H19 H 0.050959 0.724217 0.451995 0.018 Uiso 1 1 calc R . . . .
C9 C 0.0211(3) 0.5452(3) 0.36100(19) 0.0208(8) Uani 1 1 d . . . . .
H9 H -0.052253 0.519073 0.362791 0.025 Uiso 1 1 calc R . . . .
C20 C 0.1359(3) 0.8504(3) 0.42589(18) 0.0184(7) Uani 1 1 d . . . . .
H20 H 0.120313 0.843457 0.376104 0.022 Uiso 1 1 calc R . . . .
C8 C 0.1106(3) 0.5209(3) 0.41918(18) 0.0171(7) Uani 1 1 d D . . . .
C26 C 0.1535(4) 1.1070(3) 0.4109(2) 0.0349(10) Uani 1 1 d . . . . .
H26A H 0.077493 1.085038 0.394254 0.052 Uiso 1 1 calc GR . . . .
H26B H 0.175302 1.161511 0.381202 0.052 Uiso 1 1 calc GR . . . .
H26C H 0.154961 1.129335 0.460164 0.052 Uiso 1 1 calc GR . . . .
C1 C 0.5259(3) 0.8967(3) 0.4110(2) 0.0241(8) Uani 1 1 d . . . . .
H1A H 0.472991 0.933387 0.437432 0.036 Uiso 1 1 calc GR . . . .
H1B H 0.547854 0.937447 0.371890 0.036 Uiso 1 1 calc GR . . . .
H1C H 0.592721 0.879830 0.442625 0.036 Uiso 1 1 calc GR . . . .
C10 C 0.0427(3) 0.6039(3) 0.30562(18) 0.0196(7) Uani 1 1 d . . . . .
H10 H -0.015863 0.617650 0.269551 0.024 Uiso 1 1 calc R . . . .
C11 C 0.1572(3) 0.6474(3) 0.30044(17) 0.0179(7) Uani 1 1 d D . . . .
C5 C 0.4212(3) 0.5880(3) 0.25564(18) 0.0211(8) Uani 1 1 d . . . . .
H5A H 0.375627 0.534106 0.272018 0.032 Uiso 1 1 calc GR . . . .
H5B H 0.497080 0.563942 0.250107 0.032 Uiso 1 1 calc GR . . . .
H5C H 0.386774 0.612468 0.209997 0.032 Uiso 1 1 calc GR . . . .
C7 C 0.2247(3) 0.5708(3) 0.41714(17) 0.0139(7) Uani 1 1 d . . . . .
C25 C 0.2448(4) 0.9894(3) 0.3275(2) 0.0329(10) Uani 1 1 d . . . . .
H25A H 0.294275 0.932163 0.325399 0.049 Uiso 1 1 calc GR . . . .
H25B H 0.274870 1.044603 0.301828 0.049 Uiso 1 1 calc GR . . . .
H25C H 0.169540 0.972724 0.305745 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.3352(3) 0.3738(3) 0.4689(2) 0.0261(8) Uani 1 1 d . . . . .
H16A H 0.274118 0.332499 0.483304 0.039 Uiso 1 1 calc GR . . . .
H16B H 0.406872 0.339043 0.478849 0.039 Uiso 1 1 calc GR . . . .
H16C H 0.322464 0.387618 0.418045 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.0788(3) 0.7038(3) 0.5959(2) 0.0241(8) Uani 1 1 d . . . . .
H17A H 0.087360 0.639501 0.573501 0.036 Uiso 1 1 calc GR . . . .
H17B H -0.000451 0.714569 0.602850 0.036 Uiso 1 1 calc GR . . . .
H17C H 0.123759 0.705306 0.641895 0.036 Uiso 1 1 calc GR . . . .
P1 P -0.15984(9) 0.85544(8) 0.28315(6) 0.0258(2) Uani 1 1 d . . . . .
F2 F -0.2081(3) 0.7484(2) 0.25779(15) 0.0539(8) Uani 1 1 d . . . . .
F5B F -0.0401(4) 0.8276(4) 0.2511(5) 0.0461(11) Uiso 0.595(12) 1 d . . P A 2
F1 F -0.1088(3) 0.9625(2) 0.30933(17) 0.0710(11) Uani 1 1 d . . . . .
F3B F -0.2000(4) 0.9112(3) 0.2110(2) 0.0359(9) Uiso 0.643(6) 1 d . . P A 2
F4B F -0.1837(9) 0.8288(8) 0.3588(5) 0.058(2) Uiso 0.33 1 d . . P A 2
F6B F -0.3017(8) 0.8765(7) 0.2649(5) 0.056(2) Uiso 0.33 1 d . . P A 2
F3A F -0.1591(7) 0.8752(6) 0.1946(4) 0.0359(9) Uiso 0.357(6) 1 d . . P A 1
F6A F -0.2619(10) 0.8915(10) 0.3296(6) 0.056(2) Uiso 0.33 1 d . . P A 1
F4A F -0.1175(13) 0.8185(11) 0.3672(7) 0.058(2) Uiso 0.33 1 d . . P A 1
F3 F -0.2772(5) 0.8871(5) 0.3106(3) 0.0092(13) Uiso 0.33 1 d . . P A .
F4 F -0.1126(7) 0.7981(6) 0.3568(4) 0.0137(16) Uiso 0.33 1 d . . P A .
F5A F -0.0320(6) 0.8267(6) 0.2830(7) 0.0461(11) Uiso 0.405(12) 1 d . . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N3 Ru1 Cl1 85.19(8) . .
N3 Ru1 N1 86.22(10) . .
N3 Ru1 C22 146.66(11) . .
N3 Ru1 C23 109.88(12) . .
N3 Ru1 C21 164.61(12) . .
N3 Ru1 C18 89.04(12) . .
N3 Ru1 C19 97.25(12) . .
N3 Ru1 C20 127.46(12) . .
N1 Ru1 Cl1 86.60(7) . .
N1 Ru1 C22 125.85(12) . .
N1 Ru1 C23 163.83(12) . .
N1 Ru1 C21 96.72(11) . .
N1 Ru1 C18 149.70(12) . .
N1 Ru1 C19 113.47(11) . .
N1 Ru1 C20 91.74(11) . .
C22 Ru1 Cl1 87.74(10) . .
C22 Ru1 C23 38.05(13) . .
C22 Ru1 C21 37.08(13) . .
C22 Ru1 C18 67.83(13) . .
C22 Ru1 C19 79.24(13) . .
C22 Ru1 C20 66.88(13) . .
C23 Ru1 Cl1 93.12(9) . .
C23 Ru1 C21 68.18(12) . .
C23 Ru1 C18 37.22(13) . .
C23 Ru1 C19 67.20(13) . .
C23 Ru1 C20 79.75(13) . .
C21 Ru1 Cl1 110.03(10) . .
C18 Ru1 Cl1 122.82(9) . .
C18 Ru1 C21 80.80(13) . .
C19 Ru1 Cl1 159.87(9) . .
C19 Ru1 C21 67.68(13) . .
C19 Ru1 C18 37.68(12) . .
C20 Ru1 Cl1 147.16(10) . .
C20 Ru1 C21 37.60(13) . .
C20 Ru1 C18 67.83(13) . .
C20 Ru1 C19 37.19(13) . .
N1 N2 C6 120.6(3) . .
C4 N2 N1 111.5(3) . .
C4 N2 C6 126.5(3) . .
N4 N3 Ru1 122.1(2) . .
C13 N3 Ru1 133.2(2) . .
C13 N3 N4 104.4(3) . .
N2 N1 Ru1 121.4(2) . .
C2 N1 Ru1 133.4(2) . .
C2 N1 N2 105.0(3) . .
N3 N4 C7 117.8(3) . .
C15 N4 N3 111.7(3) . .
C15 N4 C7 125.4(3) . .
C23 C22 Ru1 71.01(19) . .
C21 C22 Ru1 73.2(2) . .
C21 C22 C23 122.1(3) . .
N3 C13 C14 110.4(3) . .
N3 C13 C12 124.1(3) . .
C14 C13 C12 125.5(3) . .
C15 C14 C13 107.6(3) . .
C4 C3 C2 107.3(3) . .
C22 C23 Ru1 70.94(18) . .
C18 C23 Ru1 72.64(19) . .
C18 C23 C22 120.5(3) . .
C22 C21 Ru1 69.7(2) . .
C22 C21 C24 120.1(3) . .
C22 C21 C20 117.0(3) . .
C24 C21 Ru1 134.7(2) . .
C20 C21 Ru1 70.00(19) . .
C20 C21 C24 122.8(3) . .
N4 C15 C16 122.7(3) . .
C14 C15 N4 105.8(3) . .
C14 C15 C16 131.5(3) . .
C21 C24 C26 108.1(3) . .
C21 C24 C25 114.2(3) . .
C25 C24 C26 110.1(3) . .
N2 C4 C5 122.6(3) . .
C3 C4 N2 106.0(3) . .
C3 C4 C5 131.4(3) . .
N1 C2 C3 110.2(3) . .
N1 C2 C1 124.3(3) . .
C3 C2 C1 125.5(3) . .
C23 C18 Ru1 70.14(19) . .
C23 C18 C19 118.1(3) . .
C23 C18 C17 122.0(3) . .
C19 C18 Ru1 70.78(18) . .
C19 C18 C17 119.8(3) . .
C17 C18 Ru1 128.2(3) . .
N2 C6 C11 117.6(3) . .
C7 C6 N2 121.1(3) . .
C7 C6 C11 121.3(3) . .
C18 C19 Ru1 71.54(19) . .
C20 C19 Ru1 71.07(19) . .
C20 C19 C18 120.8(3) . .
C10 C9 C8 121.4(3) . .
C21 C20 Ru1 72.40(19) . .
C19 C20 Ru1 71.74(19) . .
C19 C20 C21 121.5(3) . .
O2 C8 C9 122.4(3) . .
O2 C8 C7 120.0(3) . .
C9 C8 C7 117.5(3) . .
C9 C10 C11 121.4(3) . .
O1 C11 C6 120.4(3) . .
O1 C11 C10 122.3(3) . .
C10 C11 C6 117.3(3) . .
N4 C7 C8 117.1(3) . .
C6 C7 N4 121.9(3) . .
C6 C7 C8 120.8(3) . .
F2 P1 F5B 89.0(2) . .
F2 P1 F1 178.9(2) . .
F2 P1 F6B 76.9(4) . .
F2 P1 F3A 83.3(3) . .
F2 P1 F6A 99.5(5) . .
F2 P1 F4A 94.6(5) . .
F2 P1 F4 84.9(3) . .
F5B P1 F6B 146.7(5) . .
F1 P1 F5B 90.2(2) . .
F1 P1 F6B 104.2(4) . .
F1 P1 F3A 97.1(3) . .
F1 P1 F6A 81.2(5) . .
F1 P1 F4A 84.7(5) . .
F1 P1 F4 94.3(3) . .
F3B P1 F2 95.8(2) . .
F3B P1 F5B 89.7(3) . .
F3B P1 F1 85.0(2) . .
F3B P1 F6B 62.5(4) . .
F3B P1 F3 87.1(3) . .
F3B P1 F4 177.5(3) . .
F4B P1 F2 88.5(4) . .
F4B P1 F5B 122.4(5) . .
F4B P1 F1 91.3(4) . .
F4B P1 F3B 147.8(5) . .
F4B P1 F6B 87.7(5) . .
F4B P1 F3 60.8(5) . .
F4B P1 F4 34.5(5) . .
F6A P1 F3A 123.7(5) . .
F6A P1 F4A 75.9(6) . .
F6A P1 F4 84.2(5) . .
F4A P1 F3A 160.4(6) . .
F3 P1 F2 92.2(3) . .
F3 P1 F5B 176.7(4) . .
F3 P1 F1 88.6(3) . .
F3 P1 F6B 31.2(3) . .
F3 P1 F3A 111.5(4) . .
F3 P1 F6A 13.8(5) . .
F3 P1 F4A 88.1(6) . .
F3 P1 F4 95.2(4) . .
F4 P1 F5B 88.0(4) . .
F4 P1 F6B 120.0(4) . .
F4 P1 F3A 151.1(4) . .
F4 P1 F4A 11.8(6) . .
F5A P1 F2 95.5(3) . .
F5A P1 F1 83.5(3) . .
F5A P1 F3A 86.7(5) . .
F5A P1 F6A 147.4(6) . .
F5A P1 F4A 74.1(7) . .
F5A P1 F3 161.0(5) . .
F5A P1 F4 68.4(5) . .
P1 F3B F6B 62.3(4) . .
P1 F4B F3 61.8(4) . .
F4 F4B P1 79.6(8) . .
F4 F4B F3 141.3(10) . .
P1 F6B F3B 55.2(3) . .
F3 F6B P1 67.0(7) . .
F3 F6B F3B 110.1(9) . .
F4B F3 P1 57.4(4) . .
F6B F3 P1 81.9(8) . .
F6B F3 F4B 128.4(10) . .
P1 F4 F5A 53.9(4) . .
F4B F4 P1 65.9(7) . .
P1 F5A F4 57.7(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Cl1 2.3919(8) .
Ru1 N3 2.156(3) .
Ru1 N1 2.158(3) .
Ru1 C22 2.184(3) .
Ru1 C23 2.185(3) .
Ru1 C21 2.230(3) .
Ru1 C18 2.217(3) .
Ru1 C19 2.207(3) .
Ru1 C20 2.199(3) .
O2 C8 1.223(4) .
N2 N1 1.389(4) .
N2 C4 1.368(4) .
N2 C6 1.411(4) .
N3 N4 1.395(4) .
N3 C13 1.339(4) .
N1 C2 1.337(4) .
O1 C11 1.216(4) .
N4 C15 1.368(4) .
N4 C7 1.415(4) .
C22 C23 1.424(5) .
C22 C21 1.404(5) .
C13 C14 1.407(5) .
C13 C12 1.496(5) .
C14 C15 1.363(5) .
C3 C4 1.365(5) .
C3 C2 1.410(5) .
C23 C18 1.405(5) .
C21 C24 1.517(5) .
C21 C20 1.428(5) .
C15 C16 1.482(5) .
C24 C26 1.534(5) .
C24 C25 1.529(5) .
C4 C5 1.484(5) .
C2 C1 1.485(5) .
C18 C19 1.429(5) .
C18 C17 1.495(5) .
C6 C11 1.491(4) .
C6 C7 1.326(5) .
C19 C20 1.405(5) .
C9 C8 1.469(5) .
C9 C10 1.334(5) .
C8 C7 1.495(5) .
C10 C11 1.473(5) .
P1 F2 1.586(3) .
P1 F5B 1.618(6) .
P1 F1 1.601(3) .
P1 F3B 1.565(4) .
P1 F4B 1.500(10) .
P1 F6B 1.688(9) .
P1 F3A 1.667(7) .
P1 F6A 1.612(12) .
P1 F4A 1.666(14) .
P1 F3 1.569(7) .
P1 F4 1.617(8) .
P1 F5A 1.545(8) .
F3B F6B 1.692(10) .
F4B F3 1.553(13) .
F4B F4 0.931(13) .
F6B F3 0.883(9) .
F4 F5A 1.778(13) .
