#------------------------------------------------------------------------------
#$Date: 2022-03-04 01:14:55 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566537.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_1566537
loop_
_publ_author_name
'Bellini, Marco'
'Bösken, Jonas'
'Bartoli, Francesco'
'Miller, Hamish'
'Thöny, Debora'
'Poggini, Lorenzo'
'Wörle, Michael'
'Oberhauser, Werner'
'Gamboa-Carballo, Juan José'
'Lavacchi, Alessandro'
'Krumeich, Frank'
'Grützmacher, Hansjörg'
'Vizza, Francesco'
_publ_section_title
;
 Remarkable Stability of a Molecular Ruthenium Complex in PEM Water
 Electrolysis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC07234J
_journal_year                    2022
_chemical_formula_moiety         'C38 H36 N3 Ru2, F6 P, 3(C2 H3 N)'
_chemical_formula_sum            'C44 H45 F6 N6 P Ru2'
_chemical_formula_weight         1004.97
_chemical_name_systematic        '[Ru2(NCCH3)(u-H)(Me2dad)(dbcot)2]PF6'
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-30
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-03-31 deposited with the CCDC.	2022-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.846(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6141(2)
_cell_length_b                   12.2041(2)
_cell_length_c                   27.4630(5)
_cell_measurement_reflns_used    24915
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.1200
_cell_measurement_theta_min      2.2530
_cell_volume                     4177.47(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -86.00  12.00   1.00   30.00    --  -16.59 -77.00 120.00   98
  2  ω    -85.00   2.00   1.00   30.00    --  -16.59 -57.00   0.00   87
  3  ω    -80.00  -5.00   1.00   30.00    --  -16.59 138.00-153.28   75
  4  ω    -85.00   2.00   1.00   30.00    --  -16.59 -57.00-150.00   87
  5  ω    -35.00  52.00   1.00   30.00    --  -16.59  57.00 -90.00   87
  6  ω    -85.00   2.00   1.00   30.00    --  -16.59 -57.00 -90.00   87
  7  ω    -52.00  46.00   1.00   30.00    --   17.06 -77.00   0.00   98
  8  ω    -25.00  58.00   1.00   30.00    --   17.06 -99.00-180.00   83
  9  ω    -25.00  58.00   1.00   30.00    --   17.06 -99.00  90.00   83
 10  ω    -25.00  24.00   1.00   30.00    --  -16.59 -99.00   0.00   49
 11  ω    -21.00  89.00   1.00   30.00    --   17.06  19.00   0.00  110
 12  ω    -25.00  58.00   1.00   30.00    --   17.06 -99.00  30.00   83
 13  ω    -25.00  58.00   1.00   30.00    --   17.06 -99.00-120.00   83
 14  ω     34.00  91.00   1.00   30.00    --   17.06 179.00 -90.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0102491000
_diffrn_orient_matrix_UB_12      0.0369858000
_diffrn_orient_matrix_UB_13      0.0186486000
_diffrn_orient_matrix_UB_21      0.0160927000
_diffrn_orient_matrix_UB_22      0.0444416000
_diffrn_orient_matrix_UB_23      -0.0138348000
_diffrn_orient_matrix_UB_31      -0.0535782000
_diffrn_orient_matrix_UB_32      0.0062821000
_diffrn_orient_matrix_UB_33      -0.0120003000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            105357
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.276
_diffrn_reflns_theta_min         1.690
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       block
_exptl_crystal_F_000             2032
_exptl_crystal_recrystallization_method
'The crystals were obtained by layering an acetonitrile solution of the complex with diisopropyl ether.'
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.031
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.232
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         10726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.232
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0249P)²+10.7410P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8852
_reflns_number_total             10726
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc07234j2.cif
_cod_data_source_block           exp_5227
_cod_database_code               1566537
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C30H30Ru2PF6
_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_max   0.914
_shelx_estimated_absorpt_t_min   0.687
_reflns_odcompleteness_completeness 99.96
_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
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C13(H13), C14(H14), C21(H21), C22(H22),
 C29(H29), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C16(H16), C17(H17), C18(H18), C19(H19),
 C24(H24), C25(H25), C26(H26), C27(H27), C32(H32), C33(H33), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C), C38(H38A,H38B,H38C), C44(H44A,H44B,H44C),
 C42(H42A,H42B,H42C), C40(H40A,H40B,H40C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.254
_oxdiff_exptl_absorpt_empirical_full_min 0.908
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
Ru1 Ru 0.77782(2) 0.73510(2) 0.64768(2) 0.01364(7) Uani 1 1 d . . . . .
H H 0.901(4) 0.723(4) 0.6430(19) 0.051(15) Uiso 1 1 d . . . . .
Ru2 Ru 0.97263(2) 0.72923(2) 0.70379(2) 0.01217(7) Uani 1 1 d . . . . .
N1 N 0.8470(2) 0.8479(2) 0.70090(11) 0.0155(6) Uani 1 1 d . . . . .
N2 N 0.8309(2) 0.6379(2) 0.71010(11) 0.0150(6) Uani 1 1 d . . . . .
N3 N 0.6347(2) 0.7512(2) 0.67533(11) 0.0185(6) Uani 1 1 d . . . . .
C1 C 0.8552(3) 0.9672(3) 0.69456(14) 0.0208(7) Uani 1 1 d . . . . .
H1A H 0.890282 0.999279 0.724689 0.031 Uiso 1 1 calc R U . . .
H1B H 0.784588 0.997738 0.686289 0.031 Uiso 1 1 calc R U . . .
H1C H 0.895996 0.982275 0.668572 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8589(3) 0.8089(3) 0.74819(13) 0.0188(7) Uani 1 1 d . . . . .
H2 H 0.884690 0.855920 0.776469 0.023 Uiso 1 1 calc R U . . .
C3 C 0.8508(3) 0.6955(3) 0.75318(13) 0.0175(7) Uani 1 1 d . . . . .
H3 H 0.869973 0.658886 0.785089 0.021 Uiso 1 1 calc R U . . .
C4 C 0.8196(3) 0.5185(3) 0.71407(14) 0.0202(7) Uani 1 1 d . . . . .
H4A H 0.858075 0.483051 0.690920 0.030 Uiso 1 1 calc R U . . .
H4B H 0.745101 0.499007 0.707008 0.030 Uiso 1 1 calc R U . . .
H4C H 0.848326 0.495448 0.746875 0.030 Uiso 1 1 calc R U . . .
C5 C 0.7001(3) 0.8485(3) 0.59183(13) 0.0179(7) Uani 1 1 d . . . . .
H5 H 0.684704 0.921721 0.603605 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8058(3) 0.8309(3) 0.58310(13) 0.0190(7) Uani 1 1 d . . . . .
H6 H 0.854245 0.893611 0.590376 0.023 Uiso 1 1 calc R U . . .
C7 C 0.8305(3) 0.7580(3) 0.54271(13) 0.0216(8) Uani 1 1 d . . . . .
C8 C 0.8597(3) 0.7995(4) 0.49945(14) 0.0290(9) Uani 1 1 d . . . . .
H8 H 0.860373 0.874821 0.494391 0.035 Uiso 1 1 calc R U . . .
C9 C 0.8878(4) 0.7293(4) 0.46393(16) 0.0381(11) Uani 1 1 d . . . . .
H9 H 0.907932 0.757580 0.435255 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8860(4) 0.6168(4) 0.47110(16) 0.0369(11) Uani 1 1 d . . . . .
H10 H 0.906300 0.569825 0.447525 0.044 Uiso 1 1 calc R U . . .
C11 C 0.8539(3) 0.5744(4) 0.51329(15) 0.0285(9) Uani 1 1 d . . . . .
H11 H 0.851632 0.499003 0.517789 0.034 Uiso 1 1 calc R U . . .
C12 C 0.8252(3) 0.6447(3) 0.54893(13) 0.0205(7) Uani 1 1 d . . . . .
C13 C 0.7866(3) 0.6029(3) 0.59397(13) 0.0183(7) Uani 1 1 d . . . . .
H13 H 0.820259 0.534868 0.607568 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6797(3) 0.6176(3) 0.60062(13) 0.0175(7) Uani 1 1 d . . . . .
H14 H 0.649739 0.558097 0.618205 0.021 Uiso 1 1 calc R U . . .
C15 C 0.5999(3) 0.6780(3) 0.56440(13) 0.0183(7) Uani 1 1 d . . . . .
C16 C 0.5162(3) 0.6238(3) 0.53505(13) 0.0209(7) Uani 1 1 d . . . . .
H16 H 0.509004 0.548304 0.537977 0.025 Uiso 1 1 calc R U . . .
C17 C 0.4434(3) 0.6814(3) 0.50145(14) 0.0255(8) Uani 1 1 d . . . . .
H17 H 0.388702 0.644460 0.481469 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4526(3) 0.7943(3) 0.49777(14) 0.0252(8) Uani 1 1 d . . . . .
H18 H 0.403897 0.833180 0.475371 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5342(3) 0.8488(3) 0.52741(14) 0.0223(8) Uani 1 1 d . . . . .
H19 H 0.539227 0.924600 0.525132 0.027 Uiso 1 1 calc R U . . .
C20 C 0.6093(3) 0.7921(3) 0.56073(13) 0.0194(7) Uani 1 1 d . . . . .
C21 C 1.1029(3) 0.8360(3) 0.73104(13) 0.0151(7) Uani 1 1 d . . . . .
H21 H 1.082137 0.906770 0.743542 0.018 Uiso 1 1 calc R U . . .
C22 C 1.0936(3) 0.8282(3) 0.67904(13) 0.0152(7) Uani 1 1 d . . . . .
H22 H 1.067313 0.894421 0.660906 0.018 Uiso 1 1 calc R U . . .
C23 C 1.1683(3) 0.7594(3) 0.65493(13) 0.0174(7) Uani 1 1 d . . . . .
C24 C 1.2472(3) 0.8050(3) 0.63072(13) 0.0208(7) Uani 1 1 d . . . . .
H24 H 1.257543 0.880460 0.631221 0.025 Uiso 1 1 calc R U . . .
C25 C 1.3104(3) 0.7385(3) 0.60589(14) 0.0255(8) Uani 1 1 d . . . . .
H25 H 1.363459 0.769279 0.590170 0.031 Uiso 1 1 calc R U . . .
C26 C 1.2942(3) 0.6265(3) 0.60457(14) 0.0255(8) Uani 1 1 d . . . . .
H26 H 1.334532 0.582217 0.586838 0.031 Uiso 1 1 calc R U . . .
C27 C 1.2174(3) 0.5797(3) 0.62980(13) 0.0211(7) Uani 1 1 d . . . . .
H27 H 1.207713 0.504166 0.629291 0.025 Uiso 1 1 calc R U . . .
C28 C 1.1552(3) 0.6457(3) 0.65571(12) 0.0161(7) Uani 1 1 d . . . . .
C29 C 1.0734(3) 0.6008(3) 0.68389(13) 0.0147(7) Uani 1 1 d . . . . .
H29 H 1.035675 0.535227 0.669754 0.018 Uiso 1 1 calc R U . . .
C30 C 1.0855(3) 0.6092(3) 0.73642(12) 0.0135(6) Uani 1 1 d . . . . .
H30 H 1.054235 0.548581 0.752807 0.016 Uiso 1 1 calc R U . . .
C31 C 1.1806(3) 0.6616(3) 0.76610(12) 0.0143(6) Uani 1 1 d . . . . .
C32 C 1.2588(3) 0.6023(3) 0.79705(13) 0.0187(7) Uani 1 1 d . . . . .
H32 H 1.254461 0.526257 0.798143 0.022 Uiso 1 1 calc R U . . .
C33 C 1.3428(3) 0.6559(3) 0.82610(13) 0.0223(8) Uani 1 1 d . . . . .
H33 H 1.393778 0.616070 0.846922 0.027 Uiso 1 1 calc R U . . .
C34 C 1.3504(3) 0.7697(3) 0.82400(13) 0.0226(8) Uani 1 1 d . . . . .
H34 H 1.406595 0.805804 0.843445 0.027 Uiso 1 1 calc R U . . .
C35 C 1.2744(3) 0.8291(3) 0.79297(13) 0.0189(7) Uani 1 1 d . . . . .
H35 H 1.280141 0.904961 0.791239 0.023 Uiso 1 1 calc R U . . .
C36 C 1.1895(3) 0.7754(3) 0.76442(12) 0.0166(7) Uani 1 1 d . . . . .
C37 C 0.5634(3) 0.7529(3) 0.69565(14) 0.0230(8) Uani 1 1 d . . . . .
C38 C 0.4733(3) 0.7552(4) 0.72301(16) 0.0334(10) Uani 1 1 d . . . . .
H38A H 0.499414 0.749026 0.757622 0.050 Uiso 1 1 calc R U . . .
H38B H 0.425989 0.695163 0.712748 0.050 Uiso 1 1 calc R U . . .
H38C H 0.435127 0.823064 0.716684 0.050 Uiso 1 1 calc R U . . .
P1 P 0.80246(8) 0.25217(8) 0.62615(4) 0.0217(2) Uani 1 1 d . . . . .
F1 F 0.82864(19) 0.2289(2) 0.68394(9) 0.0374(6) Uani 1 1 d . . . . .
F2 F 0.7142(2) 0.1569(2) 0.62039(11) 0.0420(7) Uani 1 1 d . . . . .
F3 F 0.71200(18) 0.3390(2) 0.63564(10) 0.0348(6) Uani 1 1 d . . . . .
F4 F 0.89071(18) 0.34789(19) 0.63211(10) 0.0343(6) Uani 1 1 d . . . . .
F5 F 0.89266(19) 0.16584(19) 0.61696(9) 0.0338(6) Uani 1 1 d . . . . .
F6 F 0.7764(2) 0.2765(2) 0.56857(9) 0.0408(6) Uani 1 1 d . . . . .
N6 N 0.9462(3) 0.0227(3) 0.43016(13) 0.0323(8) Uani 1 1 d . . . . .
C43 C 0.9134(3) 0.0787(4) 0.45727(15) 0.0296(9) Uani 1 1 d . . . . .
C44 C 0.8693(4) 0.1480(5) 0.49244(18) 0.0456(13) Uani 1 1 d . . . . .
H44A H 0.792971 0.138362 0.488531 0.068 Uiso 1 1 calc R U . . .
H44B H 0.885481 0.223293 0.486623 0.068 Uiso 1 1 calc R U . . .
H44C H 0.900557 0.127974 0.525337 0.068 Uiso 1 1 calc R U . . .
N5 N 0.5069(3) 0.0101(3) 0.65653(16) 0.0410(9) Uani 1 1 d . . . . .
C41 C 0.4421(4) 0.0305(4) 0.62448(17) 0.0316(9) Uani 1 1 d . . . . .
C42 C 0.3590(4) 0.0553(4) 0.58262(17) 0.0381(10) Uani 1 1 d . . . . .
H42A H 0.294446 0.077041 0.594459 0.057 Uiso 1 1 calc R U . . .
H42B H 0.345139 -0.008679 0.562289 0.057 Uiso 1 1 calc R U . . .
H42C H 0.383043 0.113767 0.563632 0.057 Uiso 1 1 calc R U . . .
N4 N 0.5011(3) 0.4916(3) 0.67422(15) 0.0381(9) Uani 1 1 d . . . . .
C39 C 0.4677(4) 0.4221(4) 0.64897(17) 0.0338(10) Uani 1 1 d . . . . .
C40 C 0.4251(5) 0.3313(5) 0.6167(2) 0.0552(14) Uani 1 1 d . . . . .
H40A H 0.375818 0.359424 0.589488 0.083 Uiso 1 1 calc R U . . .
H40B H 0.388465 0.280485 0.635047 0.083 Uiso 1 1 calc R U . . .
H40C H 0.483079 0.294543 0.604641 0.083 Uiso 1 1 calc R U . . .
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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ru2 Ru1 H 39.2(18) . . ?
N1 Ru1 H 79.0(18) . . ?
N1 Ru1 Ru2 51.21(7) . . ?
N1 Ru1 N2 75.91(11) . . ?
N1 Ru1 C5 99.63(12) . . ?
N1 Ru1 C6 96.42(12) . . ?
N1 Ru1 C13 152.86(12) . . ?
N1 Ru1 C14 168.74(12) . . ?
N2 Ru1 H 79.7(18) . . ?
N2 Ru1 Ru2 51.10(7) . . ?
N2 Ru1 C5 168.66(12) . . ?
N2 Ru1 C6 152.33(12) . . ?
N2 Ru1 C13 95.17(12) . . ?
N2 Ru1 C14 101.07(12) . . ?
N3 Ru1 H 163.4(18) . . ?
N3 Ru1 Ru2 124.23(8) . . ?
N3 Ru1 N1 88.58(11) . . ?
N3 Ru1 N2 86.60(11) . . ?
N3 Ru1 C5 82.83(12) . . ?
N3 Ru1 C6 120.17(12) . . ?
N3 Ru1 C13 116.82(12) . . ?
N3 Ru1 C14 80.37(12) . . ?
C5 Ru1 H 109.9(18) . . ?
C5 Ru1 Ru2 133.65(9) . . ?
C5 Ru1 C6 37.47(13) . . ?
C5 Ru1 C13 93.28(13) . . ?
C6 Ru1 H 72.7(18) . . ?
C6 Ru1 Ru2 103.30(9) . . ?
C6 Ru1 C13 79.53(14) . . ?
C13 Ru1 H 74.1(18) . . ?
C13 Ru1 Ru2 103.22(9) . . ?
C14 Ru1 H 111.4(18) . . ?
C14 Ru1 Ru2 134.87(9) . . ?
C14 Ru1 C5 81.26(13) . . ?
C14 Ru1 C6 91.06(13) . . ?
C14 Ru1 C13 37.22(13) . . ?
Ru1 Ru2 H 34.4(16) . . ?
N1 Ru2 Ru1 49.85(8) . . ?
N1 Ru2 H 74.2(16) . . ?
N1 Ru2 C2 36.33(12) . . ?
N1 Ru2 C3 64.76(12) . . ?
N1 Ru2 C21 97.21(12) . . ?
N1 Ru2 C29 162.08(12) . . ?
N1 Ru2 C30 156.91(12) . . ?
N2 Ru2 Ru1 50.13(8) . . ?
N2 Ru2 H 75.1(16) . . ?
N2 Ru2 N1 74.44(11) . . ?
N2 Ru2 C2 64.46(12) . . ?
N2 Ru2 C3 36.28(12) . . ?
N2 Ru2 C21 153.70(12) . . ?
N2 Ru2 C22 165.45(12) . . ?
N2 Ru2 C29 100.12(12) . . ?
N2 Ru2 C30 96.90(12) . . ?
C2 Ru2 Ru1 72.30(9) . . ?
C2 Ru2 H 104.8(16) . . ?
C3 Ru2 Ru1 72.58(9) . . ?
C3 Ru2 H 105.4(17) . . ?
C3 Ru2 C2 36.32(13) . . ?
C21 Ru2 Ru1 140.17(9) . . ?
C21 Ru2 H 127.4(16) . . ?
C21 Ru2 C2 93.84(13) . . ?
C21 Ru2 C3 117.52(13) . . ?
C21 Ru2 C29 94.64(13) . . ?
C21 Ru2 C30 81.06(12) . . ?
C22 Ru2 Ru1 115.86(9) . . ?
C22 Ru2 H 90.5(16) . . ?
C22 Ru2 N1 99.59(12) . . ?
C22 Ru2 C2 118.39(13) . . ?
C22 Ru2 C3 152.48(13) . . ?
C22 Ru2 C21 38.72(13) . . ?
C22 Ru2 C29 81.48(13) . . ?
C22 Ru2 C30 93.35(13) . . ?
C29 Ru2 Ru1 113.49(9) . . ?
C29 Ru2 H 88.0(16) . . ?
C29 Ru2 C2 155.61(13) . . ?
C29 Ru2 C3 120.63(13) . . ?
C30 Ru2 Ru1 138.35(9) . . ?
C30 Ru2 H 125.1(16) . . ?
C30 Ru2 C2 120.59(13) . . ?
C30 Ru2 C3 95.43(13) . . ?
C30 Ru2 C29 39.05(12) . . ?
Ru1 N1 Ru2 78.94(10) . . ?
C1 N1 Ru1 126.6(2) . . ?
C1 N1 Ru2 127.5(2) . . ?
C2 N1 Ru1 114.0(2) . . ?
C2 N1 Ru2 75.94(19) . . ?
C2 N1 C1 117.1(3) . . ?
Ru1 N2 Ru2 78.77(9) . . ?
C3 N2 Ru1 114.1(2) . . ?
C3 N2 Ru2 75.93(18) . . ?
C3 N2 C4 116.9(3) . . ?
C4 N2 Ru1 126.6(2) . . ?
C4 N2 Ru2 127.9(2) . . ?
C37 N3 Ru1 171.0(3) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Ru2 C2 H2 121.5 . . ?
N1 C2 Ru2 67.72(18) . . ?
N1 C2 H2 121.5 . . ?
N1 C2 C3 116.0(3) . . ?
C3 C2 Ru2 71.7(2) . . ?
C3 C2 H2 121.5 . . ?
Ru2 C3 H3 121.8 . . ?
N2 C3 Ru2 67.79(18) . . ?
N2 C3 C2 115.6(3) . . ?
N2 C3 H3 121.8 . . ?
C2 C3 Ru2 72.0(2) . . ?
C2 C3 H3 121.8 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Ru1 C5 H5 115.9 . . ?
C6 C5 Ru1 71.85(19) . . ?
C6 C5 H5 115.9 . . ?
C6 C5 C20 119.8(3) . . ?
C20 C5 Ru1 109.4(2) . . ?
C20 C5 H5 115.9 . . ?
Ru1 C6 H6 115.0 . . ?
C5 C6 Ru1 70.7(2) . . ?
C5 C6 H6 115.0 . . ?
C5 C6 C7 121.9(3) . . ?
C7 C6 Ru1 111.1(2) . . ?
C7 C6 H6 115.0 . . ?
C8 C7 C6 122.0(4) . . ?
C8 C7 C12 119.3(4) . . ?
C12 C7 C6 118.7(3) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0(4) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 120.0(4) . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C13 118.0(3) . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 C13 121.9(4) . . ?
Ru1 C13 H13 115.4 . . ?
C12 C13 Ru1 111.3(2) . . ?
C12 C13 H13 115.4 . . ?
C14 C13 Ru1 70.7(2) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 115.4 . . ?
Ru1 C14 H14 114.9 . . ?
C13 C14 Ru1 72.1(2) . . ?
C13 C14 H14 114.9 . . ?
C13 C14 C15 122.7(3) . . ?
C15 C14 Ru1 109.4(2) . . ?
C15 C14 H14 114.9 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 C20 119.7(3) . . ?
C20 C15 C14 118.8(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(4) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C5 119.0(3) . . ?
C19 C20 C5 122.1(3) . . ?
C19 C20 C15 118.9(3) . . ?
Ru2 C21 H21 115.3 . . ?
C22 C21 Ru2 70.52(18) . . ?
C22 C21 H21 115.3 . . ?
C22 C21 C36 121.3(3) . . ?
C36 C21 Ru2 111.1(2) . . ?
C36 C21 H21 115.3 . . ?
Ru2 C22 H22 115.2 . . ?
C21 C22 Ru2 70.76(18) . . ?
C21 C22 H22 115.2 . . ?
C21 C22 C23 121.7(3) . . ?
C23 C22 Ru2 110.7(2) . . ?
C23 C22 H22 115.2 . . ?
C24 C23 C22 122.3(3) . . ?
C24 C23 C28 119.8(3) . . ?
C28 C23 C22 117.9(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 H24 119.8 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.9(4) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.9 . . ?
C25 C26 C27 120.2(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.8 . . ?
C23 C28 C29 117.8(3) . . ?
C27 C28 C23 119.3(3) . . ?
C27 C28 C29 122.9(3) . . ?
Ru2 C29 H29 115.4 . . ?
C28 C29 Ru2 110.5(2) . . ?
C28 C29 H29 115.4 . . ?
C30 C29 Ru2 70.46(18) . . ?
C30 C29 C28 121.5(3) . . ?
C30 C29 H29 115.4 . . ?
Ru2 C30 H30 114.9 . . ?
C29 C30 Ru2 70.50(18) . . ?
C29 C30 H30 114.9 . . ?
C29 C30 C31 122.4(3) . . ?
C31 C30 Ru2 111.3(2) . . ?
C31 C30 H30 114.9 . . ?
C32 C31 C30 122.9(3) . . ?
C36 C31 C30 118.1(3) . . ?
C36 C31 C32 118.9(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.5(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C21 117.0(3) . . ?
C35 C36 C21 122.4(3) . . ?
C35 C36 C31 120.6(3) . . ?
N3 C37 C38 178.6(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
F1 P1 F2 90.20(15) . . ?
F1 P1 F3 89.98(14) . . ?
F1 P1 F4 89.65(14) . . ?
F1 P1 F5 89.79(14) . . ?
F2 P1 F3 89.67(14) . . ?
F2 P1 F4 179.74(18) . . ?
F4 P1 F3 90.12(13) . . ?
F5 P1 F2 90.41(14) . . ?
F5 P1 F3 179.75(16) . . ?
F5 P1 F4 89.79(13) . . ?
F6 P1 F1 179.52(16) . . ?
F6 P1 F2 90.18(15) . . ?
F6 P1 F3 89.72(14) . . ?
F6 P1 F4 89.97(15) . . ?
F6 P1 F5 90.51(14) . . ?
N6 C43 C44 178.4(5) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C41 C42 179.0(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C39 C40 179.3(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 H 1.59(5) . ?
Ru1 Ru2 2.6932(4) . ?
Ru1 N1 2.098(3) . ?
Ru1 N2 2.107(3) . ?
Ru1 N3 2.073(3) . ?
Ru1 C5 2.183(3) . ?
Ru1 C6 2.198(3) . ?
Ru1 C13 2.200(3) . ?
Ru1 C14 2.183(3) . ?
Ru2 H 1.77(5) . ?
Ru2 N1 2.139(3) . ?
Ru2 N2 2.137(3) . ?
Ru2 C2 2.242(3) . ?
Ru2 C3 2.239(3) . ?
Ru2 C21 2.140(3) . ?
Ru2 C22 2.137(3) . ?
Ru2 C29 2.141(3) . ?
Ru2 C30 2.140(3) . ?
N1 C1 1.472(4) . ?
N1 C2 1.369(5) . ?
N2 C3 1.366(4) . ?
N2 C4 1.470(4) . ?
N3 C37 1.129(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2 0.9800 . ?
C2 C3 1.397(5) . ?
C3 H3 0.9800 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C6 1.407(5) . ?
C5 C20 1.489(5) . ?
C6 H6 0.9800 . ?
C6 C7 1.492(5) . ?
C7 C8 1.392(5) . ?
C7 C12 1.396(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.385(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.387(7) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.391(5) . ?
C12 C13 1.487(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.399(5) . ?
C14 H14 0.9800 . ?
C14 C15 1.496(5) . ?
C15 C16 1.393(5) . ?
C15 C20 1.401(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.389(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.387(6) . ?
C18 H18 0.9300 . ?
C18 C19 1.381(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.396(5) . ?
C21 H21 0.9800 . ?
C21 C22 1.418(5) . ?
C21 C36 1.507(5) . ?
C22 H22 0.9800 . ?
C22 C23 1.491(5) . ?
C23 C24 1.395(5) . ?
C23 C28 1.398(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(6) . ?
C26 H26 0.9300 . ?
C26 C27 1.397(5) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(5) . ?
C28 C29 1.487(5) . ?
C29 H29 0.9800 . ?
C29 C30 1.431(5) . ?
C30 H30 0.9800 . ?
C30 C31 1.488(5) . ?
C31 C32 1.401(5) . ?
C31 C36 1.394(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(5) . ?
C33 H33 0.9300 . ?
C33 C34 1.394(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.386(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.390(5) . ?
C37 C38 1.456(5) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
P1 F1 1.596(3) . ?
P1 F2 1.601(3) . ?
P1 F3 1.608(2) . ?
P1 F4 1.605(2) . ?
P1 F5 1.599(2) . ?
P1 F6 1.593(3) . ?
N6 C43 1.135(5) . ?
C43 C44 1.456(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N5 C41 1.134(6) . ?
C41 C42 1.463(6) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
N4 C39 1.135(6) . ?
C39 C40 1.468(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
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
Ru1 N1 C2 Ru2 70.87(15) . . . . ?
Ru1 N1 C2 C3 16.1(4) . . . . ?
Ru1 N2 C3 Ru2 -70.61(15) . . . . ?
Ru1 N2 C3 C2 -15.1(4) . . . . ?
Ru1 C5 C6 C7 103.4(3) . . . . ?
Ru1 C5 C20 C15 -11.9(4) . . . . ?
Ru1 C5 C20 C19 169.2(3) . . . . ?
Ru1 C6 C7 C8 -174.7(3) . . . . ?
Ru1 C6 C7 C12 4.5(4) . . . . ?
Ru1 C13 C14 C15 102.0(3) . . . . ?
Ru1 C14 C15 C16 -169.7(3) . . . . ?
Ru1 C14 C15 C20 9.3(4) . . . . ?
Ru2 N1 C2 C3 -54.8(3) . . . . ?
Ru2 N2 C3 C2 55.5(3) . . . . ?
Ru2 C2 C3 N2 -53.4(3) . . . . ?
Ru2 C21 C22 C23 -103.0(3) . . . . ?
Ru2 C21 C36 C31 9.8(4) . . . . ?
Ru2 C21 C36 C35 -169.6(3) . . . . ?
Ru2 C22 C23 C24 172.7(3) . . . . ?
Ru2 C22 C23 C28 -5.2(4) . . . . ?
Ru2 C29 C30 C31 -103.4(3) . . . . ?
Ru2 C30 C31 C32 170.4(3) . . . . ?
Ru2 C30 C31 C36 -6.8(4) . . . . ?
N1 C2 C3 Ru2 52.7(3) . . . . ?
N1 C2 C3 N2 -0.6(4) . . . . ?
C1 N1 C2 Ru2 -125.3(3) . . . . ?
C1 N1 C2 C3 180.0(3) . . . . ?
C4 N2 C3 Ru2 125.7(3) . . . . ?
C4 N2 C3 C2 -178.8(3) . . . . ?
C5 C6 C7 C8 105.5(4) . . . . ?
C5 C6 C7 C12 -75.3(4) . . . . ?
C6 C5 C20 C15 67.8(5) . . . . ?
C6 C5 C20 C19 -111.1(4) . . . . ?
C6 C7 C8 C9 176.4(4) . . . . ?
C6 C7 C12 C11 -176.1(3) . . . . ?
C6 C7 C12 C13 4.9(5) . . . . ?
C7 C8 C9 C10 0.6(6) . . . . ?
C7 C12 C13 Ru1 -11.6(4) . . . . ?
C7 C12 C13 C14 67.9(5) . . . . ?
C8 C7 C12 C11 3.1(5) . . . . ?
C8 C7 C12 C13 -175.9(3) . . . . ?
C8 C9 C10 C11 1.3(7) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C10 C11 C12 C7 -1.2(6) . . . . ?
C10 C11 C12 C13 177.8(4) . . . . ?
C11 C12 C13 Ru1 169.4(3) . . . . ?
C11 C12 C13 C14 -111.1(4) . . . . ?
C12 C7 C8 C9 -2.8(6) . . . . ?
C12 C13 C14 Ru1 -103.8(3) . . . . ?
C12 C13 C14 C15 -1.9(5) . . . . ?
C13 C14 C15 C16 109.6(4) . . . . ?
C13 C14 C15 C20 -71.4(5) . . . . ?
C14 C15 C16 C17 -179.6(3) . . . . ?
C14 C15 C20 C5 1.8(5) . . . . ?
C14 C15 C20 C19 -179.2(3) . . . . ?
C15 C16 C17 C18 -1.4(6) . . . . ?
C16 C15 C20 C5 -179.1(3) . . . . ?
C16 C15 C20 C19 -0.2(5) . . . . ?
C16 C17 C18 C19 0.2(6) . . . . ?
C17 C18 C19 C20 1.0(6) . . . . ?
C18 C19 C20 C5 177.9(3) . . . . ?
C18 C19 C20 C15 -1.0(5) . . . . ?
C20 C5 C6 Ru1 -102.4(3) . . . . ?
C20 C5 C6 C7 0.9(5) . . . . ?
C20 C15 C16 C17 1.4(5) . . . . ?
C21 C22 C23 C24 -107.7(4) . . . . ?
C21 C22 C23 C28 74.4(4) . . . . ?
C22 C21 C36 C31 -69.6(4) . . . . ?
C22 C21 C36 C35 111.0(4) . . . . ?
C22 C23 C24 C25 -175.6(3) . . . . ?
C22 C23 C28 C27 174.4(3) . . . . ?
C22 C23 C28 C29 -4.7(5) . . . . ?
C23 C24 C25 C26 0.8(6) . . . . ?
C23 C28 C29 Ru2 12.1(4) . . . . ?
C23 C28 C29 C30 -67.0(4) . . . . ?
C24 C23 C28 C27 -3.7(5) . . . . ?
C24 C23 C28 C29 177.3(3) . . . . ?
C24 C25 C26 C27 -2.6(6) . . . . ?
C25 C26 C27 C28 1.2(6) . . . . ?
C26 C27 C28 C23 1.9(5) . . . . ?
C26 C27 C28 C29 -179.1(3) . . . . ?
C27 C28 C29 Ru2 -166.9(3) . . . . ?
C27 C28 C29 C30 114.0(4) . . . . ?
C28 C23 C24 C25 2.3(5) . . . . ?
C28 C29 C30 Ru2 102.6(3) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C29 C30 C31 C32 -109.8(4) . . . . ?
C29 C30 C31 C36 73.0(4) . . . . ?
C30 C31 C32 C33 -176.3(3) . . . . ?
C30 C31 C36 C21 -2.0(5) . . . . ?
C30 C31 C36 C35 177.3(3) . . . . ?
C31 C32 C33 C34 -1.0(5) . . . . ?
C32 C31 C36 C21 -179.4(3) . . . . ?
C32 C31 C36 C35 0.0(5) . . . . ?
C32 C33 C34 C35 0.0(6) . . . . ?
C33 C34 C35 C36 0.9(5) . . . . ?
C34 C35 C36 C21 178.4(3) . . . . ?
C34 C35 C36 C31 -0.9(5) . . . . ?
C36 C21 C22 Ru2 103.4(3) . . . . ?
C36 C21 C22 C23 0.3(5) . . . . ?
C36 C31 C32 C33 1.0(5) . . . . ?
