#------------------------------------------------------------------------------
#$Date: 2021-11-30 11:53:22 +0200 (Tue, 30 Nov 2021) $
#$Revision: 270935 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/54/1565442.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_1565442
loop_
_publ_author_name
'Stones, Maryanne K.'
'Sullivan, Ryan J.'
'Soldatov, Dmitriy V.'
'Schlaf, Marcel'
_publ_section_title
;
 Synthesis and characterization of novel tetradentate ruthenium complexes
 of a pyridine-o-phenylenediamine based chelate ligand
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119391
_journal_paper_doi               10.1016/j.ica.2019.119391
_journal_volume                  502
_journal_year                    2020
_chemical_formula_moiety         'C22 H24 N6 Ru, 2(C F3 O3 S)'
_chemical_formula_sum            'C24 H24 F6 N6 O6 Ru S2'
_chemical_formula_weight         771.68
_chemical_name_common            '[Ru(MeCN)2(L)](CF3SO3)2'
_chemical_name_systematic
;
 (N,N'-Bis(2-pyridylmethyl)-o-phenylenediamine)-bis(acetonitrile)-
ruthenium(II) bis(triflate)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 91.8736(9)
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   9.93854(9)
_cell_length_b                   51.3735(5)
_cell_length_c                   17.6187(2)
_cell_measurement_reflns_used    58483
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.8070
_cell_measurement_theta_min      2.8200
_cell_volume                     8990.90(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXS
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3693
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0303
_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       -14
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_k_min       -73
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            193657
_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         30.508
_diffrn_reflns_theta_min         2.667
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.750
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_description       prism
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.177
_refine_diff_density_min         -1.929
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.370
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1368
_refine_ls_number_reflns         27420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.370
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0719
_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)+38.9619P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1290
_refine_ls_wR_factor_ref         0.1302
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                25723
_reflns_number_total             27420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-502-119391.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1565442
_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   0.706
_shelx_estimated_absorpt_t_max   0.806
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
C1A C 0.0459(5) 0.32759(9) 0.8612(2) 0.0284(9) Uani 1 1 d . . . . .
C2A C -0.0315(6) 0.30369(10) 0.8558(3) 0.0470(14) Uani 1 1 d . . . . .
H2AA H -0.1007 0.3053 0.8152 0.071 Uiso 1 1 calc R U . . .
H2AB H -0.0745 0.3004 0.9041 0.071 Uiso 1 1 calc R U . . .
H2AC H 0.0285 0.2892 0.8443 0.071 Uiso 1 1 calc R U . . .
C3A C 0.4812(4) 0.35740(9) 0.8952(3) 0.0282(9) Uani 1 1 d . . . . .
C4A C 0.6154(5) 0.34673(14) 0.8981(4) 0.059(2) Uani 1 1 d . . . . .
H4AA H 0.6556 0.3487 0.8483 0.088 Uiso 1 1 calc R U . . .
H4AB H 0.6114 0.3282 0.9113 0.088 Uiso 1 1 calc R U . . .
H4AC H 0.6704 0.3560 0.9365 0.088 Uiso 1 1 calc R U . . .
C5A C 0.2244(4) 0.37676(7) 1.0557(2) 0.0217(7) Uani 1 1 d . . . . .
H5A H 0.3180 0.3746 1.0480 0.026 Uiso 1 1 calc R U . . .
C6A C 0.1777(5) 0.37529(8) 1.1286(2) 0.0281(9) Uani 1 1 d . . . . .
H6A H 0.2384 0.3719 1.1703 0.034 Uiso 1 1 calc R U . . .
C7A C 0.0424(5) 0.37874(9) 1.1404(2) 0.0308(9) Uani 1 1 d . . . . .
H7A H 0.0090 0.3777 1.1902 0.037 Uiso 1 1 calc R U . . .
C8A C -0.0443(5) 0.38379(8) 1.0790(2) 0.0257(8) Uani 1 1 d . . . . .
H8A H -0.1376 0.3866 1.0861 0.031 Uiso 1 1 calc R U . . .
C9A C 0.0078(4) 0.38468(7) 1.0069(2) 0.0201(7) Uani 1 1 d . . . . .
C10A C -0.0795(4) 0.38903(8) 0.9367(2) 0.0217(7) Uani 1 1 d . . . . .
H10C H -0.1177 0.3722 0.9188 0.026 Uiso 1 1 calc R U . . .
H10D H -0.1549 0.4008 0.9485 0.026 Uiso 1 1 calc R U . . .
C11A C 0.0208(4) 0.42891(7) 0.8850(2) 0.0189(7) Uani 1 1 d . . . . .
C12A C -0.0887(4) 0.44592(8) 0.8870(2) 0.0247(8) Uani 1 1 d . . . . .
H12A H -0.1781 0.4395 0.8820 0.030 Uiso 1 1 calc R U . . .
C13A C -0.0653(5) 0.47220(9) 0.8961(3) 0.0309(10) Uani 1 1 d . . . . .
H13A H -0.1394 0.4839 0.8976 0.037 Uiso 1 1 calc R U . . .
C14A C 0.0651(5) 0.48189(8) 0.9033(3) 0.0292(9) Uani 1 1 d . . . . .
H14A H 0.0797 0.5000 0.9106 0.035 Uiso 1 1 calc R U . . .
C15A C 0.1731(4) 0.46513(8) 0.8997(2) 0.0231(8) Uani 1 1 d . . . . .
H15A H 0.2624 0.4717 0.9035 0.028 Uiso 1 1 calc R U . . .
C16A C 0.1508(4) 0.43848(7) 0.8906(2) 0.0174(7) Uani 1 1 d . . . . .
C17A C 0.3453(4) 0.42503(8) 0.8180(2) 0.0197(7) Uani 1 1 d . . . . .
H17C H 0.4394 0.4195 0.8289 0.024 Uiso 1 1 calc R U . . .
H17D H 0.3456 0.4439 0.8063 0.024 Uiso 1 1 calc R U . . .
C18A C 0.2887(4) 0.41023(8) 0.7508(2) 0.0185(7) Uani 1 1 d . . . . .
C19A C 0.3074(4) 0.41797(8) 0.6763(2) 0.0234(8) Uani 1 1 d . . . . .
H19A H 0.3516 0.4339 0.6660 0.028 Uiso 1 1 calc R U . . .
C20A C 0.2611(5) 0.40230(10) 0.6174(2) 0.0301(9) Uani 1 1 d . . . . .
H20A H 0.2736 0.4072 0.5661 0.036 Uiso 1 1 calc R U . . .
C21A C 0.1962(4) 0.37926(10) 0.6342(2) 0.0301(9) Uani 1 1 d . . . . .
H21A H 0.1647 0.3680 0.5947 0.036 Uiso 1 1 calc R U . . .
C22A C 0.1780(4) 0.37290(9) 0.7092(2) 0.0251(8) Uani 1 1 d . . . . .
H22A H 0.1320 0.3572 0.7205 0.030 Uiso 1 1 calc R U . . .
N1A N 0.1028(3) 0.34689(6) 0.86710(19) 0.0210(6) Uani 1 1 d . . . . .
N2A N 0.3753(3) 0.36618(7) 0.89255(18) 0.0211(6) Uani 1 1 d . . . . .
N3A N 0.1399(3) 0.38115(6) 0.99469(18) 0.0180(6) Uani 1 1 d . . . . .
N4A N 0.0025(3) 0.40087(6) 0.87566(17) 0.0166(6) Uani 1 1 d . . . . .
H4A H -0.0425 0.3974 0.8251 0.020 Uiso 1 1 calc R U . . .
N5A N 0.2629(3) 0.42017(6) 0.88618(17) 0.0164(6) Uani 1 1 d . . . . .
H5AA H 0.3220 0.4220 0.9329 0.020 Uiso 1 1 calc R U . . .
N6A N 0.2227(3) 0.38798(6) 0.76709(18) 0.0177(6) Uani 1 1 d . . . . .
Ru1A Ru 0.18924(3) 0.38225(2) 0.88081(2) 0.01497(6) Uani 1 1 d . . . . .
C1B C 0.0041(4) 0.48664(7) 0.6818(2) 0.0192(7) Uani 1 1 d . . . . .
C2B C 0.0137(5) 0.45890(8) 0.6968(3) 0.0317(10) Uani 1 1 d . . . . .
H2BA H 0.0375 0.4498 0.6503 0.048 Uiso 1 1 calc R U . . .
H2BB H -0.0732 0.4525 0.7137 0.048 Uiso 1 1 calc R U . . .
H2BC H 0.0831 0.4557 0.7365 0.048 Uiso 1 1 calc R U . . .
C3B C -0.2814(4) 0.54879(8) 0.5678(2) 0.0221(7) Uani 1 1 d . . . . .
C4B C -0.4182(4) 0.55159(10) 0.5372(3) 0.0331(10) Uani 1 1 d . . . . .
H4BA H -0.4251 0.5437 0.4866 0.050 Uiso 1 1 calc R U . . .
H4BB H -0.4411 0.5701 0.5335 0.050 Uiso 1 1 calc R U . . .
H4BC H -0.4806 0.5429 0.5708 0.050 Uiso 1 1 calc R U . . .
C5B C -0.2066(4) 0.55827(8) 0.7690(2) 0.0233(8) Uani 1 1 d . . . . .
H5B H -0.2682 0.5605 0.7271 0.028 Uiso 1 1 calc R U . . .
C6B C -0.2535(4) 0.56035(9) 0.8415(2) 0.0279(9) Uani 1 1 d . . . . .
H6B H -0.3459 0.5638 0.8493 0.033 Uiso 1 1 calc R U . . .
C7B C -0.1641(5) 0.55739(9) 0.9026(2) 0.0297(9) Uani 1 1 d . . . . .
H7B H -0.1947 0.5585 0.9531 0.036 Uiso 1 1 calc R U . . .
C8B C -0.0298(5) 0.55279(8) 0.8896(2) 0.0245(8) Uani 1 1 d . . . . .
H8B H 0.0335 0.5511 0.9309 0.029 Uiso 1 1 calc R U . . .
C9B C 0.0114(4) 0.55060(7) 0.8151(2) 0.0181(7) Uani 1 1 d . . . . .
C10B C 0.1532(4) 0.54391(8) 0.7965(2) 0.0213(7) Uani 1 1 d . . . . .
H10E H 0.2163 0.5530 0.8321 0.026 Uiso 1 1 calc R U . . .
H10F H 0.1675 0.5249 0.8028 0.026 Uiso 1 1 calc R U . . .
C11B C 0.2311(4) 0.57833(8) 0.7105(2) 0.0202(7) Uani 1 1 d . . . . .
C12B C 0.3525(5) 0.58593(9) 0.7459(3) 0.0319(10) Uani 1 1 d . . . . .
H12B H 0.4041 0.5738 0.7752 0.038 Uiso 1 1 calc R U . . .
C13B C 0.3971(5) 0.61124(10) 0.7380(3) 0.0379(11) Uani 1 1 d . . . . .
H13B H 0.4796 0.6165 0.7620 0.046 Uiso 1 1 calc R U . . .
C14B C 0.3219(5) 0.62893(10) 0.6953(3) 0.0358(11) Uani 1 1 d . . . . .
H14B H 0.3529 0.6463 0.6904 0.043 Uiso 1 1 calc R U . . .
C15B C 0.2019(5) 0.62145(8) 0.6597(2) 0.0273(9) Uani 1 1 d . . . . .
H15B H 0.1502 0.6336 0.6305 0.033 Uiso 1 1 calc R U . . .
C16B C 0.1576(4) 0.59592(8) 0.6669(2) 0.0192(7) Uani 1 1 d . . . . .
C17B C 0.0419(4) 0.58891(7) 0.5431(2) 0.0191(7) Uani 1 1 d . . . . .
H17E H -0.0498 0.5884 0.5195 0.023 Uiso 1 1 calc R U . . .
H17F H 0.0842 0.6057 0.5296 0.023 Uiso 1 1 calc R U . . .
C18B C 0.1236(4) 0.56675(7) 0.5143(2) 0.0174(7) Uani 1 1 d . . . . .
C19B C 0.2046(4) 0.56881(8) 0.4523(2) 0.0219(7) Uani 1 1 d . . . . .
H19B H 0.2112 0.5849 0.4259 0.026 Uiso 1 1 calc R U . . .
C20B C 0.2761(4) 0.54732(8) 0.4291(2) 0.0249(8) Uani 1 1 d . . . . .
H20B H 0.3327 0.5485 0.3868 0.030 Uiso 1 1 calc R U . . .
C21B C 0.2641(4) 0.52431(8) 0.4680(2) 0.0256(8) Uani 1 1 d . . . . .
H21B H 0.3123 0.5093 0.4528 0.031 Uiso 1 1 calc R U . . .
C22B C 0.1812(4) 0.52317(7) 0.5295(2) 0.0207(7) Uani 1 1 d . . . . .
H22B H 0.1730 0.5072 0.5561 0.025 Uiso 1 1 calc R U . . .
N1B N -0.0003(3) 0.50846(6) 0.66991(17) 0.0177(6) Uani 1 1 d . . . . .
N2B N -0.1752(3) 0.54680(6) 0.59426(18) 0.0190(6) Uani 1 1 d . . . . .
N3B N -0.0766(3) 0.55318(6) 0.75538(17) 0.0167(6) Uani 1 1 d . . . . .
N4B N 0.1821(3) 0.55159(6) 0.71676(18) 0.0172(6) Uani 1 1 d . . . . .
H4B H 0.2518 0.5395 0.6971 0.021 Uiso 1 1 calc R U . . .
N5B N 0.0341(3) 0.58675(6) 0.62764(17) 0.0165(6) Uani 1 1 d . . . . .
H5BA H -0.0446 0.5970 0.6453 0.020 Uiso 1 1 calc R U . . .
N6B N 0.1119(3) 0.54411(6) 0.55290(17) 0.0165(6) Uani 1 1 d . . . . .
Ru1B Ru 0.00582(3) 0.54718(2) 0.65087(2) 0.01418(6) Uani 1 1 d . . . . .
C1C C 0.1053(5) 0.69004(8) 0.6974(2) 0.0273(9) Uani 1 1 d . . . . .
C2C C 0.0216(6) 0.68320(12) 0.7606(3) 0.0432(13) Uani 1 1 d . . . . .
H2CA H -0.0377 0.6687 0.7458 0.065 Uiso 1 1 calc R U . . .
H2CB H -0.0330 0.6983 0.7744 0.065 Uiso 1 1 calc R U . . .
H2CC H 0.0791 0.6780 0.8043 0.065 Uiso 1 1 calc R U . . .
C3C C 0.4021(4) 0.65719(8) 0.5227(3) 0.0280(9) Uani 1 1 d . . . . .
C4C C 0.4441(5) 0.63121(10) 0.5003(3) 0.0436(14) Uani 1 1 d . . . . .
H4CA H 0.5079 0.6326 0.4592 0.065 Uiso 1 1 calc R U . . .
H4CB H 0.3651 0.6212 0.4826 0.065 Uiso 1 1 calc R U . . .
H4CC H 0.4874 0.6224 0.5439 0.065 Uiso 1 1 calc R U . . .
C5C C 0.4390(5) 0.72355(11) 0.7137(3) 0.0401(12) Uani 1 1 d . . . . .
H5C H 0.3617 0.7176 0.7389 0.048 Uiso 1 1 calc R U . . .
C6C C 0.5487(6) 0.73281(13) 0.7574(4) 0.0574(18) Uani 1 1 d . . . . .
H6C H 0.5461 0.7329 0.8112 0.069 Uiso 1 1 calc R U . . .
C7C C 0.6602(6) 0.74170(13) 0.7215(5) 0.064(2) Uani 1 1 d . . . . .
H7C H 0.7367 0.7477 0.7500 0.077 Uiso 1 1 calc R U . . .
C8C C 0.6593(5) 0.74177(12) 0.6431(5) 0.0554(18) Uani 1 1 d . . . . .
H8C H 0.7340 0.7484 0.6170 0.067 Uiso 1 1 calc R U . . .
C9C C 0.5481(5) 0.73200(9) 0.6029(3) 0.0362(11) Uani 1 1 d . . . . .
C10C C 0.5406(5) 0.73059(10) 0.5183(3) 0.0392(12) Uani 1 1 d . . . . .
H10A H 0.5775 0.7137 0.5013 0.047 Uiso 1 1 calc R U . . .
H10B H 0.5954 0.7447 0.4968 0.047 Uiso 1 1 calc R U . . .
C11C C 0.3504(4) 0.76050(8) 0.4896(2) 0.0243(8) Uani 1 1 d . . . . .
C12C C 0.4116(5) 0.77932(9) 0.4456(3) 0.0317(10) Uani 1 1 d . . . . .
H12C H 0.4835 0.7747 0.4139 0.038 Uiso 1 1 calc R U . . .
C13C C 0.3665(6) 0.80470(9) 0.4484(3) 0.0362(11) Uani 1 1 d . . . . .
H13C H 0.4082 0.8177 0.4188 0.043 Uiso 1 1 calc R U . . .
C14C C 0.2614(5) 0.81140(9) 0.4938(3) 0.0323(10) Uani 1 1 d . . . . .
H14C H 0.2308 0.8289 0.4949 0.039 Uiso 1 1 calc R U . . .
C15C C 0.1998(5) 0.79268(8) 0.5381(2) 0.0257(8) Uani 1 1 d . . . . .
H15C H 0.1279 0.7973 0.5697 0.031 Uiso 1 1 calc R U . . .
C16C C 0.2451(4) 0.76734(7) 0.5354(2) 0.0205(7) Uani 1 1 d . . . . .
C17C C 0.0371(4) 0.74335(8) 0.5570(2) 0.0226(8) Uani 1 1 d . . . . .
H17A H -0.0053 0.7604 0.5457 0.027 Uiso 1 1 calc R U . . .
H17B H -0.0115 0.7351 0.5989 0.027 Uiso 1 1 calc R U . . .
C18C C 0.0283(4) 0.72627(8) 0.4876(2) 0.0223(7) Uani 1 1 d . . . . .
C19C C -0.0720(5) 0.72862(9) 0.4316(3) 0.0322(10) Uani 1 1 d . . . . .
H19C H -0.1386 0.7418 0.4350 0.039 Uiso 1 1 calc R U . . .
C20C C -0.0745(5) 0.71160(11) 0.3707(3) 0.0392(12) Uani 1 1 d . . . . .
H20C H -0.1428 0.7129 0.3318 0.047 Uiso 1 1 calc R U . . .
C21C C 0.0235(5) 0.69284(10) 0.3674(3) 0.0336(10) Uani 1 1 d . . . . .
H21C H 0.0234 0.6809 0.3263 0.040 Uiso 1 1 calc R U . . .
C22C C 0.1225(4) 0.69145(9) 0.4244(2) 0.0266(8) Uani 1 1 d . . . . .
H22C H 0.1902 0.6785 0.4215 0.032 Uiso 1 1 calc R U . . .
N1C N 0.1698(4) 0.69598(7) 0.6480(2) 0.0238(7) Uani 1 1 d . . . . .
N2C N 0.3653(3) 0.67728(7) 0.5395(2) 0.0248(7) Uani 1 1 d . . . . .
N3C N 0.4388(4) 0.72276(7) 0.6378(2) 0.0295(8) Uani 1 1 d . . . . .
N4C N 0.1822(3) 0.74716(6) 0.58043(18) 0.0191(6) Uani 1 1 d . . . . .
H4C H 0.1888 0.7521 0.6353 0.023 Uiso 1 1 calc R U . . .
N5C N 0.3971(4) 0.73322(7) 0.4903(2) 0.0275(8) Uani 1 1 d . . . . .
H5CA H 0.3868 0.7257 0.4381 0.033 Uiso 1 1 calc R U . . .
N6C N 0.1256(3) 0.70798(6) 0.48378(19) 0.0210(6) Uani 1 1 d . . . . .
Ru1C Ru 0.28023(3) 0.71197(2) 0.56510(2) 0.01900(6) Uani 1 1 d . . . . .
C1D C 0.1877(5) 0.33849(9) 0.4317(3) 0.0310(9) Uani 1 1 d . . . . .
O1D O 0.2561(3) 0.38665(6) 0.43090(19) 0.0331(7) Uani 1 1 d . . . . .
O2D O 0.3661(3) 0.35707(8) 0.3449(2) 0.0408(8) Uani 1 1 d . . . . .
O3D O 0.1322(3) 0.36983(6) 0.32106(17) 0.0289(6) Uani 1 1 d . . . . .
F1D F 0.0688(3) 0.34347(7) 0.4620(2) 0.0506(8) Uani 1 1 d . . . . .
F2D F 0.2742(3) 0.33328(7) 0.48881(18) 0.0478(8) Uani 1 1 d . . . . .
F3D F 0.1726(4) 0.31704(6) 0.3903(2) 0.0498(8) Uani 1 1 d . . . . .
S1D S 0.24321(10) 0.36598(2) 0.37532(6) 0.02292(19) Uani 1 1 d . . . . .
C1E C 0.4188(5) 0.51025(9) 0.2543(3) 0.0295(9) Uani 1 1 d . . . . .
O1E O 0.5585(4) 0.51909(9) 0.3762(2) 0.0475(10) Uani 1 1 d . . . . .
O2E O 0.5743(4) 0.47631(7) 0.3187(2) 0.0428(9) Uani 1 1 d . . . . .
O3E O 0.6787(3) 0.51335(7) 0.2600(2) 0.0399(8) Uani 1 1 d . . . . .
F1E F 0.4016(3) 0.53579(6) 0.2428(2) 0.0460(8) Uani 1 1 d . . . . .
F2E F 0.3133(3) 0.50200(7) 0.29189(19) 0.0451(8) Uani 1 1 d . . . . .
F3E F 0.4165(4) 0.49873(9) 0.18779(19) 0.0610(10) Uani 1 1 d . . . . .
S1E S 0.57559(10) 0.50424(2) 0.30847(6) 0.0251(2) Uani 1 1 d . . . . .
C1F C 0.3529(5) 0.61204(10) 0.2827(3) 0.0326(10) Uani 1 1 d . . . . .
O1F O 0.1839(3) 0.62963(6) 0.37774(17) 0.0292(6) Uani 1 1 d . . . . .
O2F O 0.1606(3) 0.64352(7) 0.24592(19) 0.0343(7) Uani 1 1 d . . . . .
O3F O 0.1065(3) 0.59921(6) 0.28109(18) 0.0304(7) Uani 1 1 d . . . . .
F1F F 0.3892(3) 0.59279(7) 0.3300(2) 0.0528(10) Uani 1 1 d . . . . .
F2F F 0.4417(3) 0.63082(7) 0.2930(2) 0.0583(10) Uani 1 1 d . . . . .
F3F F 0.3635(4) 0.60359(8) 0.2120(2) 0.0623(11) Uani 1 1 d . . . . .
S1F S 0.18175(10) 0.62257(2) 0.29907(5) 0.01935(17) Uani 1 1 d . . . . .
C1G C 0.4209(5) 0.53772(11) 0.9821(3) 0.0404(12) Uani 1 1 d . . . . .
O1G O 0.3841(4) 0.57766(10) 1.0668(2) 0.0532(12) Uani 1 1 d . . . . .
O2G O 0.5608(3) 0.57904(7) 0.97740(18) 0.0311(7) Uani 1 1 d . . . . .
O3G O 0.3265(4) 0.58071(8) 0.9335(3) 0.0544(12) Uani 1 1 d . . . . .
F1G F 0.3000(4) 0.52753(8) 0.9904(2) 0.0670(11) Uani 1 1 d . . . . .
F2G F 0.5010(5) 0.52707(9) 1.0344(4) 0.105(2) Uani 1 1 d . . . . .
F3G F 0.4578(4) 0.53022(8) 0.9144(3) 0.0752(14) Uani 1 1 d . . . . .
S1G S 0.42252(10) 0.57263(2) 0.99047(6) 0.0253(2) Uani 1 1 d . . . . .
C1H C 0.4157(17) 0.6791(3) 0.8911(7) 0.056(3) Uani 0.628(19) 1 d . . P A -1
F1H F 0.4656(12) 0.6594(3) 0.9342(7) 0.066(3) Uani 0.628(19) 1 d . . P A -1
F2H F 0.5190(8) 0.6944(3) 0.8790(6) 0.093(4) Uani 0.628(19) 1 d . . P A -1
F3H F 0.3766(17) 0.6693(3) 0.8240(5) 0.101(5) Uani 0.628(19) 1 d . . P A -1
S1H S 0.2817(7) 0.69545(15) 0.9356(5) 0.0464(18) Uani 0.628(19) 1 d . . P A -1
O1H O 0.3399(19) 0.7070(4) 1.0029(10) 0.047(3) Uani 0.628(19) 1 d . . P A -1
O2H O 0.2413(18) 0.7153(3) 0.8800(12) 0.056(4) Uani 0.628(19) 1 d . . P A -1
O3H O 0.1838(16) 0.6758(3) 0.9471(8) 0.056(3) Uani 0.628(19) 1 d . . P A -1
C1J C 0.372(3) 0.6676(4) 0.8912(11) 0.045(5) Uani 0.372(19) 1 d . . P A -2
F1J F 0.420(2) 0.6502(3) 0.9390(13) 0.065(5) Uani 0.372(19) 1 d . . P A -2
F2J F 0.469(2) 0.6761(4) 0.8508(15) 0.094(8) Uani 0.372(19) 1 d . . P A -2
F3J F 0.291(2) 0.6542(4) 0.8460(9) 0.093(7) Uani 0.372(19) 1 d . . P A -2
S1J S 0.2760(7) 0.6938(2) 0.9368(5) 0.0237(18) Uani 0.372(19) 1 d . . P A -2
O1J O 0.380(3) 0.7040(7) 0.9866(19) 0.053(6) Uani 0.372(19) 1 d . . P A -2
O2J O 0.229(2) 0.7081(4) 0.8726(16) 0.037(4) Uani 0.372(19) 1 d . . P A -2
O3J O 0.179(2) 0.6781(5) 0.9777(11) 0.045(4) Uani 0.372(19) 1 d . . P A -2
C1I C -0.0381(12) 0.7952(2) 0.7465(7) 0.053(3) Uani 0.577(5) 1 d . . P B -1
F1I F 0.0287(13) 0.81722(15) 0.7507(7) 0.089(3) Uani 0.577(5) 1 d . . P B -1
F2I F -0.1458(9) 0.79762(19) 0.7855(5) 0.088(3) Uani 0.577(5) 1 d . . P B -1
F3I F -0.0779(9) 0.79281(14) 0.6729(4) 0.073(2) Uani 0.577(5) 1 d . . P B -1
S1I S 0.0659(3) 0.76789(6) 0.77704(16) 0.0283(5) Uani 0.577(5) 1 d . . P B -1
O1I O 0.0846(7) 0.77234(14) 0.8568(3) 0.0445(17) Uani 0.577(5) 1 d . . P B -1
O2I O -0.0180(7) 0.74608(14) 0.7556(4) 0.0473(18) Uani 0.577(5) 1 d . . P B -1
O3I O 0.186(3) 0.7699(8) 0.7319(16) 0.037(4) Uani 0.577(5) 1 d . . P B -1
C1K C 0.0551(15) 0.8081(3) 0.7978(8) 0.043(3) Uani 0.423(5) 1 d . . P B -2
F1K F 0.1317(10) 0.80736(18) 0.8594(5) 0.061(3) Uani 0.423(5) 1 d . . P B -2
F2K F -0.0631(12) 0.8179(2) 0.8150(7) 0.077(3) Uani 0.423(5) 1 d . . P B -2
F3K F 0.1096(13) 0.8236(2) 0.7504(7) 0.070(3) Uani 0.423(5) 1 d . . P B -2
S1K S 0.0280(4) 0.77517(8) 0.7579(2) 0.0298(8) Uani 0.423(5) 1 d . . P B -2
O1K O -0.0354(10) 0.76202(18) 0.8203(5) 0.044(2) Uani 0.423(5) 1 d . . P B -2
O2K O -0.0569(9) 0.7791(2) 0.6910(5) 0.040(2) Uani 0.423(5) 1 d . . P B -2
O3K O 0.164(5) 0.7675(11) 0.744(2) 0.045(7) Uani 0.423(5) 1 d . . P B -2
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'
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
N1A C1A C2A 177.3(6) . .
C1A C2A H2AA 109.5 . .
C1A C2A H2AB 109.5 . .
H2AA C2A H2AB 109.5 . .
C1A C2A H2AC 109.5 . .
H2AA C2A H2AC 109.5 . .
H2AB C2A H2AC 109.5 . .
N2A C3A C4A 179.1(5) . .
C3A C4A H4AA 109.5 . .
C3A C4A H4AB 109.5 . .
H4AA C4A H4AB 109.5 . .
C3A C4A H4AC 109.5 . .
H4AA C4A H4AC 109.5 . .
H4AB C4A H4AC 109.5 . .
N3A C5A C6A 121.7(4) . .
N3A C5A H5A 119.1 . .
C6A C5A H5A 119.1 . .
C7A C6A C5A 119.5(4) . .
C7A C6A H6A 120.3 . .
C5A C6A H6A 120.3 . .
C6A C7A C8A 119.4(4) . .
C6A C7A H7A 120.3 . .
C8A C7A H7A 120.3 . .
C7A C8A C9A 118.6(4) . .
C7A C8A H8A 120.7 . .
C9A C8A H8A 120.7 . .
N3A C9A C8A 122.4(4) . .
N3A C9A C10A 115.2(3) . .
C8A C9A C10A 122.4(4) . .
N4A C10A C9A 109.8(3) . .
N4A C10A H10C 109.7 . .
C9A C10A H10C 109.7 . .
N4A C10A H10D 109.7 . .
C9A C10A H10D 109.7 . .
H10C C10A H10D 108.2 . .
C16A C11A C12A 120.2(4) . .
C16A C11A N4A 118.1(3) . .
C12A C11A N4A 121.7(4) . .
C13A C12A C11A 119.2(4) . .
C13A C12A H12A 120.4 . .
C11A C12A H12A 120.4 . .
C12A C13A C14A 121.0(4) . .
C12A C13A H13A 119.5 . .
C14A C13A H13A 119.5 . .
C15A C14A C13A 119.8(4) . .
C15A C14A H14A 120.1 . .
C13A C14A H14A 120.1 . .
C14A C15A C16A 119.8(4) . .
C14A C15A H15A 120.1 . .
C16A C15A H15A 120.1 . .
C11A C16A C15A 120.1(4) . .
C11A C16A N5A 118.7(3) . .
C15A C16A N5A 121.3(3) . .
N5A C17A C18A 110.3(3) . .
N5A C17A H17C 109.6 . .
C18A C17A H17C 109.6 . .
N5A C17A H17D 109.6 . .
C18A C17A H17D 109.6 . .
H17C C17A H17D 108.1 . .
N6A C18A C19A 121.5(4) . .
N6A C18A C17A 115.7(3) . .
C19A C18A C17A 122.8(4) . .
C20A C19A C18A 119.5(4) . .
C20A C19A H19A 120.3 . .
C18A C19A H19A 120.3 . .
C19A C20A C21A 118.9(4) . .
C19A C20A H20A 120.5 . .
C21A C20A H20A 120.5 . .
C22A C21A C20A 118.9(4) . .
C22A C21A H21A 120.5 . .
C20A C21A H21A 120.5 . .
N6A C22A C21A 122.7(4) . .
N6A C22A H22A 118.7 . .
C21A C22A H22A 118.7 . .
C1A N1A Ru1A 175.2(4) . .
C3A N2A Ru1A 176.4(3) . .
C9A N3A C5A 118.3(3) . .
C9A N3A Ru1A 114.3(2) . .
C5A N3A Ru1A 127.4(3) . .
C11A N4A C10A 112.8(3) . .
C11A N4A Ru1A 109.9(2) . .
C10A N4A Ru1A 106.6(2) . .
C11A N4A H4A 109.1 . .
C10A N4A H4A 109.1 . .
Ru1A N4A H4A 109.1 . .
C16A N5A C17A 111.9(3) . .
C16A N5A Ru1A 109.7(2) . .
C17A N5A Ru1A 108.7(2) . .
C16A N5A H5AA 108.8 . .
C17A N5A H5AA 108.8 . .
Ru1A N5A H5AA 108.8 . .
C22A N6A C18A 118.5(3) . .
C22A N6A Ru1A 126.5(3) . .
C18A N6A Ru1A 114.9(2) . .
N1A Ru1A N2A 91.65(14) . .
N1A Ru1A N6A 95.37(13) . .
N2A Ru1A N6A 88.95(12) . .
N1A Ru1A N3A 88.75(13) . .
N2A Ru1A N3A 97.65(13) . .
N6A Ru1A N3A 172.14(13) . .
N1A Ru1A N5A 173.76(13) . .
N2A Ru1A N5A 93.33(13) . .
N6A Ru1A N5A 80.97(12) . .
N3A Ru1A N5A 94.31(12) . .
N1A Ru1A N4A 91.89(13) . .
N2A Ru1A N4A 175.39(13) . .
N6A Ru1A N4A 93.67(12) . .
N3A Ru1A N4A 79.48(12) . .
N5A Ru1A N4A 83.34(12) . .
N1B C1B C2B 178.4(4) . .
C1B C2B H2BA 109.5 . .
C1B C2B H2BB 109.5 . .
H2BA C2B H2BB 109.5 . .
C1B C2B H2BC 109.5 . .
H2BA C2B H2BC 109.5 . .
H2BB C2B H2BC 109.5 . .
N2B C3B C4B 177.7(5) . .
C3B C4B H4BA 109.5 . .
C3B C4B H4BB 109.5 . .
H4BA C4B H4BB 109.5 . .
C3B C4B H4BC 109.5 . .
H4BA C4B H4BC 109.5 . .
H4BB C4B H4BC 109.5 . .
N3B C5B C6B 122.3(4) . .
N3B C5B H5B 118.8 . .
C6B C5B H5B 118.8 . .
C5B C6B C7B 119.1(4) . .
C5B C6B H6B 120.5 . .
C7B C6B H6B 120.5 . .
C8B C7B C6B 119.3(4) . .
C8B C7B H7B 120.4 . .
C6B C7B H7B 120.4 . .
C7B C8B C9B 119.1(4) . .
C7B C8B H8B 120.5 . .
C9B C8B H8B 120.5 . .
N3B C9B C8B 121.5(4) . .
N3B C9B C10B 116.2(3) . .
C8B C9B C10B 122.2(4) . .
N4B C10B C9B 110.9(3) . .
N4B C10B H10E 109.5 . .
C9B C10B H10E 109.5 . .
N4B C10B H10F 109.5 . .
C9B C10B H10F 109.5 . .
H10E C10B H10F 108.1 . .
C16B C11B C12B 120.0(4) . .
C16B C11B N4B 119.0(3) . .
C12B C11B N4B 120.9(4) . .
C13B C12B C11B 119.6(4) . .
C13B C12B H12B 120.2 . .
C11B C12B H12B 120.2 . .
C12B C13B C14B 120.2(4) . .
C12B C13B H13B 119.9 . .
C14B C13B H13B 119.9 . .
C13B C14B C15B 120.4(4) . .
C13B C14B H14B 119.8 . .
C15B C14B H14B 119.8 . .
C14B C15B C16B 119.4(4) . .
C14B C15B H15B 120.3 . .
C16B C15B H15B 120.3 . .
C11B C16B C15B 120.3(4) . .
C11B C16B N5B 118.2(3) . .
C15B C16B N5B 121.5(4) . .
C18B C17B N5B 109.1(3) . .
C18B C17B H17E 109.9 . .
N5B C17B H17E 109.9 . .
C18B C17B H17F 109.9 . .
N5B C17B H17F 109.9 . .
H17E C17B H17F 108.3 . .
N6B C18B C19B 121.6(3) . .
N6B C18B C17B 115.3(3) . .
C19B C18B C17B 123.1(3) . .
C20B C19B C18B 119.5(4) . .
C20B C19B H19B 120.3 . .
C18B C19B H19B 120.3 . .
C21B C20B C19B 119.1(4) . .
C21B C20B H20B 120.5 . .
C19B C20B H20B 120.5 . .
C20B C21B C22B 119.4(4) . .
C20B C21B H21B 120.3 . .
C22B C21B H21B 120.3 . .
N6B C22B C21B 121.9(4) . .
N6B C22B H22B 119.1 . .
C21B C22B H22B 119.1 . .
C1B N1B Ru1B 176.0(3) . .
C3B N2B Ru1B 172.2(3) . .
C5B N3B C9B 118.7(3) . .
C5B N3B Ru1B 126.8(3) . .
C9B N3B Ru1B 114.5(2) . .
C11B N4B C10B 113.2(3) . .
C11B N4B Ru1B 109.6(2) . .
C10B N4B Ru1B 108.1(2) . .
C11B N4B H4B 108.6 . .
C10B N4B H4B 108.6 . .
Ru1B N4B H4B 108.6 . .
C16B N5B C17B 112.1(3) . .
C16B N5B Ru1B 109.6(2) . .
C17B N5B Ru1B 106.1(2) . .
C16B N5B H5BA 109.7 . .
C17B N5B H5BA 109.7 . .
Ru1B N5B H5BA 109.7 . .
C22B N6B C18B 118.6(3) . .
C22B N6B Ru1B 126.7(3) . .
C18B N6B Ru1B 114.2(2) . .
N1B Ru1B N2B 92.36(13) . .
N1B Ru1B N6B 94.74(12) . .
N2B Ru1B N6B 93.29(12) . .
N1B Ru1B N3B 89.07(12) . .
N2B Ru1B N3B 93.93(12) . .
N6B Ru1B N3B 171.69(13) . .
N1B Ru1B N4B 92.50(12) . .
N2B Ru1B N4B 172.66(13) . .
N6B Ru1B N4B 91.79(12) . .
N3B Ru1B N4B 80.66(12) . .
N1B Ru1B N5B 173.67(12) . .
N2B Ru1B N5B 92.07(13) . .
N6B Ru1B N5B 80.50(12) . .
N3B Ru1B N5B 95.13(12) . .
N4B Ru1B N5B 83.54(12) . .
N1C C1C C2C 178.4(5) . .
C1C C2C H2CA 109.5 . .
C1C C2C H2CB 109.5 . .
H2CA C2C H2CB 109.5 . .
C1C C2C H2CC 109.5 . .
H2CA C2C H2CC 109.5 . .
H2CB C2C H2CC 109.5 . .
N2C C3C C4C 177.9(5) . .
C3C C4C H4CA 109.5 . .
C3C C4C H4CB 109.5 . .
H4CA C4C H4CB 109.5 . .
C3C C4C H4CC 109.5 . .
H4CA C4C H4CC 109.5 . .
H4CB C4C H4CC 109.5 . .
N3C C5C C6C 122.4(6) . .
N3C C5C H5C 118.8 . .
C6C C5C H5C 118.8 . .
C7C C6C C5C 119.1(7) . .
C7C C6C H6C 120.4 . .
C5C C6C H6C 120.4 . .
C6C C7C C8C 118.9(6) . .
C6C C7C H7C 120.6 . .
C8C C7C H7C 120.6 . .
C7C C8C C9C 119.3(6) . .
C7C C8C H8C 120.4 . .
C9C C8C H8C 120.4 . .
N3C C9C C8C 122.2(6) . .
N3C C9C C10C 115.0(4) . .
C8C C9C C10C 122.8(5) . .
C9C C10C N5C 109.9(4) . .
C9C C10C H10A 109.7 . .
N5C C10C H10A 109.7 . .
C9C C10C H10B 109.7 . .
N5C C10C H10B 109.7 . .
H10A C10C H10B 108.2 . .
C16C C11C C12C 120.0(4) . .
C16C C11C N5C 118.6(4) . .
C12C C11C N5C 121.4(4) . .
C13C C12C C11C 119.2(4) . .
C13C C12C H12C 120.4 . .
C11C C12C H12C 120.4 . .
C12C C13C C14C 120.6(4) . .
C12C C13C H13C 119.7 . .
C14C C13C H13C 119.7 . .
C13C C14C C15C 120.5(4) . .
C13C C14C H14C 119.7 . .
C15C C14C H14C 119.7 . .
C16C C15C C14C 118.9(4) . .
C16C C15C H15C 120.6 . .
C14C C15C H15C 120.6 . .
C15C C16C C11C 120.8(4) . .
C15C C16C N4C 120.5(4) . .
C11C C16C N4C 118.7(3) . .
N4C C17C C18C 109.2(3) . .
N4C C17C H17A 109.8 . .
C18C C17C H17A 109.8 . .
N4C C17C H17B 109.8 . .
C18C C17C H17B 109.8 . .
H17A C17C H17B 108.3 . .
N6C C18C C19C 121.6(4) . .
N6C C18C C17C 115.1(4) . .
C19C C18C C17C 123.3(4) . .
C20C C19C C18C 119.5(4) . .
C20C C19C H19C 120.3 . .
C18C C19C H19C 120.3 . .
C21C C20C C19C 118.7(4) . .
C21C C20C H20C 120.6 . .
C19C C20C H20C 120.6 . .
C20C C21C C22C 119.7(4) . .
C20C C21C H21C 120.2 . .
C22C C21C H21C 120.2 . .
N6C C22C C21C 121.9(4) . .
N6C C22C H22C 119.0 . .
C21C C22C H22C 119.0 . .
C1C N1C Ru1C 171.6(4) . .
C3C N2C Ru1C 173.9(4) . .
C5C N3C C9C 118.0(4) . .
C5C N3C Ru1C 127.0(4) . .
C9C N3C Ru1C 114.8(3) . .
C16C N4C C17C 111.6(3) . .
C16C N4C Ru1C 109.7(2) . .
C17C N4C Ru1C 107.6(2) . .
C16C N4C H4C 109.3 . .
C17C N4C H4C 109.3 . .
Ru1C N4C H4C 109.3 . .
C11C N5C C10C 112.6(4) . .
C11C N5C Ru1C 108.6(3) . .
C10C N5C Ru1C 106.7(3) . .
C11C N5C H5CA 109.6 . .
C10C N5C H5CA 109.6 . .
Ru1C N5C H5CA 109.6 . .
C22C N6C C18C 118.6(4) . .
C22C N6C Ru1C 126.6(3) . .
C18C N6C Ru1C 114.3(3) . .
N1C Ru1C N2C 92.49(14) . .
N1C Ru1C N3C 94.71(15) . .
N2C Ru1C N3C 93.34(14) . .
N1C Ru1C N4C 89.53(13) . .
N2C Ru1C N4C 174.01(14) . .
N3C Ru1C N4C 92.12(14) . .
N1C Ru1C N6C 92.92(14) . .
N2C Ru1C N6C 93.71(14) . .
N3C Ru1C N6C 169.37(14) . .
N4C Ru1C N6C 80.55(13) . .
N1C Ru1C N5C 171.52(14) . .
N2C Ru1C N5C 94.27(14) . .
N3C Ru1C N5C 79.79(16) . .
N4C Ru1C N5C 84.26(13) . .
N6C Ru1C N5C 91.76(14) . .
F3D C1D F2D 107.9(4) . .
F3D C1D F1D 107.0(4) . .
F2D C1D F1D 107.1(4) . .
F3D C1D S1D 112.0(3) . .
F2D C1D S1D 111.6(3) . .
F1D C1D S1D 110.9(3) . .
O2D S1D O1D 115.6(2) . .
O2D S1D O3D 116.0(2) . .
O1D S1D O3D 113.28(19) . .
O2D S1D C1D 103.6(2) . .
O1D S1D C1D 102.8(2) . .
O3D S1D C1D 103.1(2) . .
F3E C1E F2E 108.1(4) . .
F3E C1E F1E 108.0(4) . .
F2E C1E F1E 106.8(4) . .
F3E C1E S1E 112.4(3) . .
F2E C1E S1E 111.0(3) . .
F1E C1E S1E 110.3(3) . .
O1E S1E O3E 115.4(3) . .
O1E S1E O2E 115.0(3) . .
O3E S1E O2E 114.1(2) . .
O1E S1E C1E 102.9(2) . .
O3E S1E C1E 104.3(2) . .
O2E S1E C1E 102.8(2) . .
F2F C1F F3F 107.2(4) . .
F2F C1F F1F 106.9(4) . .
F3F C1F F1F 108.4(4) . .
F2F C1F S1F 112.8(3) . .
F3F C1F S1F 110.5(4) . .
F1F C1F S1F 110.9(3) . .
O1F S1F O2F 116.0(2) . .
O1F S1F O3F 114.5(2) . .
O2F S1F O3F 114.6(2) . .
O1F S1F C1F 104.1(2) . .
O2F S1F C1F 103.7(2) . .
O3F S1F C1F 101.5(2) . .
F3G C1G F2G 109.4(6) . .
F3G C1G F1G 105.4(5) . .
F2G C1G F1G 106.7(5) . .
F3G C1G S1G 111.3(4) . .
F2G C1G S1G 110.7(4) . .
F1G C1G S1G 113.0(4) . .
O3G S1G O1G 114.6(3) . .
O3G S1G O2G 116.2(3) . .
O1G S1G O2G 113.2(2) . .
O3G S1G C1G 103.2(3) . .
O1G S1G C1G 104.8(3) . .
O2G S1G C1G 102.8(2) . .
F2H C1H F3H 106.8(16) . .
F2H C1H F1H 105.3(11) . .
F3H C1H F1H 108.0(13) . .
F2H C1H S1H 112.8(11) . .
F3H C1H S1H 111.6(12) . .
F1H C1H S1H 111.9(11) . .
O3H S1H O1H 115.8(11) . .
O3H S1H O2H 114.6(10) . .
O1H S1H O2H 111.2(11) . .
O3H S1H C1H 104.6(10) . .
O1H S1H C1H 105.9(8) . .
O2H S1H C1H 103.2(10) . .
F2J C1J F1J 109(2) . .
F2J C1J F3J 107(2) . .
F1J C1J F3J 103.8(18) . .
F2J C1J S1J 113.3(16) . .
F1J C1J S1J 113.6(16) . .
F3J C1J S1J 109.5(16) . .
O2J S1J O1J 120.6(19) . .
O2J S1J O3J 118.5(14) . .
O1J S1J O3J 111.8(17) . .
O2J S1J C1J 101.1(12) . .
O1J S1J C1J 99.4(12) . .
O3J S1J C1J 99.8(13) . .
F2I C1I F1I 108.1(10) . .
F2I C1I F3I 107.3(11) . .
F1I C1I F3I 105.2(10) . .
F2I C1I S1I 113.0(8) . .
F1I C1I S1I 111.6(9) . .
F3I C1I S1I 111.3(7) . .
O1I S1I O2I 116.0(5) . .
O1I S1I O3I 116.3(14) . .
O2I S1I O3I 112.9(13) . .
O1I S1I C1I 102.9(5) . .
O2I S1I C1I 101.8(5) . .
O3I S1I C1I 104.5(18) . .
F3K C1K F1K 108.2(13) . .
F3K C1K F2K 108.0(14) . .
F1K C1K F2K 108.5(13) . .
F3K C1K S1K 112.3(11) . .
F1K C1K S1K 111.2(10) . .
F2K C1K S1K 108.4(10) . .
O3K S1K O2K 115.0(19) . .
O3K S1K O1K 116(2) . .
O2K S1K O1K 115.3(6) . .
O3K S1K C1K 101(2) . .
O2K S1K C1K 104.9(7) . .
O1K S1K C1K 101.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A N1A 1.144(5) .
C1A C2A 1.451(6) .
C2A H2AA 0.9800 .
C2A H2AB 0.9800 .
C2A H2AC 0.9800 .
C3A N2A 1.145(5) .
C3A C4A 1.441(6) .
C4A H4AA 0.9800 .
C4A H4AB 0.9800 .
C4A H4AC 0.9800 .
C5A N3A 1.361(5) .
C5A C6A 1.382(6) .
C5A H5A 0.9500 .
C6A C7A 1.379(7) .
C6A H6A 0.9500 .
C7A C8A 1.387(6) .
C7A H7A 0.9500 .
C8A C9A 1.387(5) .
C8A H8A 0.9500 .
C9A N3A 1.350(5) .
C9A C10A 1.505(5) .
C10A N4A 1.499(5) .
C10A H10C 0.9900 .
C10A H10D 0.9900 .
C11A C16A 1.383(5) .
C11A C12A 1.396(5) .
C11A N4A 1.461(5) .
C12A C13A 1.378(6) .
C12A H12A 0.9500 .
C13A C14A 1.390(7) .
C13A H13A 0.9500 .
C14A C15A 1.379(6) .
C14A H14A 0.9500 .
C15A C16A 1.396(5) .
C15A H15A 0.9500 .
C16A N5A 1.462(5) .
C17A N5A 1.497(5) .
C17A C18A 1.500(5) .
C17A H17C 0.9900 .
C17A H17D 0.9900 .
C18A N6A 1.353(5) .
C18A C19A 1.390(5) .
C19A C20A 1.381(6) .
C19A H19A 0.9500 .
C20A C21A 1.385(7) .
C20A H20A 0.9500 .
C21A C22A 1.380(6) .
C21A H21A 0.9500 .
C22A N6A 1.344(5) .
C22A H22A 0.9500 .
N1A Ru1A 2.021(3) .
N2A Ru1A 2.029(3) .
N3A Ru1A 2.082(3) .
N4A Ru1A 2.087(3) .
N4A H4A 1.0000 .
N5A Ru1A 2.082(3) .
N5A H5AA 1.0000 .
N6A Ru1A 2.063(3) .
C1B N1B 1.141(5) .
C1B C2B 1.452(5) .
C2B H2BA 0.9800 .
C2B H2BB 0.9800 .
C2B H2BC 0.9800 .
C3B N2B 1.144(5) .
C3B C4B 1.454(6) .
C4B H4BA 0.9800 .
C4B H4BB 0.9800 .
C4B H4BC 0.9800 .
C5B N3B 1.347(5) .
C5B C6B 1.378(5) .
C5B H5B 0.9500 .
C6B C7B 1.382(7) .
C6B H6B 0.9500 .
C7B C8B 1.382(6) .
C7B H7B 0.9500 .
C8B C9B 1.392(5) .
C8B H8B 0.9500 .
C9B N3B 1.353(5) .
C9B C10B 1.498(5) .
C10B N4B 1.496(5) .
C10B H10E 0.9900 .
C10B H10F 0.9900 .
C11B C16B 1.380(5) .
C11B C12B 1.395(6) .
C11B N4B 1.463(5) .
C12B C13B 1.382(6) .
C12B H12B 0.9500 .
C13B C14B 1.383(7) .
C13B H13B 0.9500 .
C14B C15B 1.384(6) .
C14B H14B 0.9500 .
C15B C16B 1.390(5) .
C15B H15B 0.9500 .
C16B N5B 1.466(5) .
C17B C18B 1.496(5) .
C17B N5B 1.498(5) .
C17B H17E 0.9900 .
C17B H17F 0.9900 .
C18B N6B 1.354(5) .
C18B C19B 1.383(5) .
C19B C20B 1.382(6) .
C19B H19B 0.9500 .
C20B C21B 1.373(6) .
C20B H20B 0.9500 .
C21B C22B 1.385(5) .
C21B H21B 0.9500 .
C22B N6B 1.349(5) .
C22B H22B 0.9500 .
N1B Ru1B 2.019(3) .
N2B Ru1B 2.029(3) .
N3B Ru1B 2.063(3) .
N4B Ru1B 2.082(3) .
N4B H4B 1.0000 .
N5B Ru1B 2.094(3) .
N5B H5BA 1.0000 .
N6B Ru1B 2.058(3) .
C1C N1C 1.140(6) .
C1C C2C 1.455(6) .
C2C H2CA 0.9800 .
C2C H2CB 0.9800 .
C2C H2CC 0.9800 .
C3C N2C 1.138(5) .
C3C C4C 1.457(6) .
C4C H4CA 0.9800 .
C4C H4CB 0.9800 .
C4C H4CC 0.9800 .
C5C N3C 1.339(7) .
C5C C6C 1.397(7) .
C5C H5C 0.9500 .
C6C C7C 1.372(11) .
C6C H6C 0.9500 .
C7C C8C 1.380(11) .
C7C H7C 0.9500 .
C8C C9C 1.387(7) .
C8C H8C 0.9500 .
C9C N3C 1.352(6) .
C9C C10C 1.492(8) .
C10C N5C 1.499(6) .
C10C H10A 0.9900 .
C10C H10B 0.9900 .
C11C C16C 1.388(6) .
C11C C12C 1.392(6) .
C11C N5C 1.477(5) .
C12C C13C 1.380(7) .
C12C H12C 0.9500 .
C13C C14C 1.381(7) .
C13C H13C 0.9500 .
C14C C15C 1.393(6) .
C14C H14C 0.9500 .
C15C C16C 1.378(5) .
C15C H15C 0.9500 .
C16C N4C 1.458(5) .
C17C N4C 1.500(5) .
C17C C18C 1.505(6) .
C17C H17A 0.9900 .
C17C H17B 0.9900 .
C18C N6C 1.352(5) .
C18C C19C 1.385(6) .
C19C C20C 1.384(7) .
C19C H19C 0.9500 .
C20C C21C 1.373(7) .
C20C H20C 0.9500 .
C21C C22C 1.384(6) .
C21C H21C 0.9500 .
C22C N6C 1.347(5) .
C22C H22C 0.9500 .
N1C Ru1C 2.029(4) .
N2C Ru1C 2.029(4) .
N3C Ru1C 2.073(4) .
N4C Ru1C 2.075(3) .
N4C H4C 1.0000 .
N5C Ru1C 2.092(4) .
N5C H5CA 1.0000 .
N6C Ru1C 2.077(3) .
C1D F3D 1.327(6) .
C1D F2D 1.330(5) .
C1D F1D 1.337(6) .
C1D S1D 1.823(5) .
O1D S1D 1.447(3) .
O2D S1D 1.425(3) .
O3D S1D 1.450(3) .
C1E F3E 1.312(5) .
C1E F2E 1.329(5) .
C1E F1E 1.338(6) .
C1E S1E 1.827(5) .
O1E S1E 1.431(4) .
O2E S1E 1.446(4) .
O3E S1E 1.433(3) .
C1F F2F 1.316(6) .
C1F F3F 1.327(6) .
C1F F1F 1.335(5) .
C1F S1F 1.817(4) .
O1F S1F 1.432(3) .
O2F S1F 1.438(3) .
O3F S1F 1.444(3) .
C1G F3G 1.316(7) .
C1G F2G 1.317(7) .
C1G F1G 1.323(6) .
C1G S1G 1.800(6) .
O1G S1G 1.434(4) .
O2G S1G 1.439(3) .
O3G S1G 1.425(4) .
C1H F2H 1.32(2) .
C1H F3H 1.330(16) .
C1H F1H 1.348(16) .
C1H S1H 1.778(17) .
S1H O3H 1.423(17) .
S1H O1H 1.43(2) .
S1H O2H 1.46(2) .
C1J F2J 1.29(3) .
C1J F1J 1.31(3) .
C1J F3J 1.31(3) .
C1J S1J 1.85(2) .
S1J O2J 1.41(3) .
S1J O1J 1.43(4) .
S1J O3J 1.46(3) .
C1I F2I 1.297(13) .
C1I F1I 1.315(15) .
C1I F3I 1.348(14) .
C1I S1I 1.812(10) .
S1I O1I 1.429(7) .
S1I O2I 1.439(7) .
S1I O3I 1.46(3) .
C1K F3K 1.286(18) .
C1K F1K 1.306(16) .
C1K F2K 1.323(17) .
C1K S1K 1.849(16) .
S1K O3K 1.43(5) .
S1K O2K 1.441(10) .
S1K O1K 1.453(9) .
