#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:05:10 +0200 (lun 05 de jul de 2021) $
#$Revision: 267217 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060681.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_7060681
loop_
_publ_author_name
'Çiçek, Metin'
'Gürbüz, Nevin'
'Özdemir, Namık'
'Özdemir, İsmail'
'İspir, Esin'
_publ_section_title
;
 Half-sandwich Ru(ii) arene complexes bearing benzimidazole ligands for
 the N-alkylation reaction of aniline with alcohols in a solvent-free
 medium
;
_journal_issue                   25
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11075
_journal_page_last               11085
_journal_paper_doi               10.1039/D1NJ01539G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C21 H28 Cl2 N2 O2 Ru'
_chemical_formula_sum            'C21 H28 Cl2 N2 O2 Ru'
_chemical_formula_weight         512.42
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-02-05 deposited with the CCDC.	2021-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   30.0916(15)
_cell_length_b                   30.0916(15)
_cell_length_c                   13.6690(7)
_cell_measurement_reflns_used    19048
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      1.68
_cell_volume                     10719.1(9)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material
'OLEX2 (Dolomanov et al., 2009) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.8 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            17929
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.726
_diffrn_reflns_theta_min         1.682
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_T_max  0.9115
_exptl_absorpt_correction_T_min  0.7227
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_description       prism
_exptl_crystal_F_000             4716
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         5579
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.0769
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0320P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0752
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3652
_reflns_number_total             5579
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01539g2.cif
_cod_data_source_block           namiko217
_cod_depositor_comments
'Adding full bibliography for 7060679--7060683.cif.'
_cod_original_cell_volume        10719.1(12)
_cod_database_code               7060681
_shelx_shelxl_version_number     2018/3
_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   0.614
_shelx_estimated_absorpt_t_max   0.892
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.85727(2) 0.63599(2) 0.34145(2) 0.04162(8) Uani 1 1 d . . . . .
Cl1 Cl 0.76564(3) 0.60219(4) 0.35154(7) 0.0576(2) Uani 1 1 d . . . . .
Cl2 Cl 0.86781(4) 0.72028(3) 0.36739(6) 0.0594(2) Uani 1 1 d . . . . .
O1 O 0.76945(12) 0.48392(12) 0.8002(3) 0.0962(10) Uani 1 1 d . . . . .
O2 O 0.78547(17) 0.49155(13) 0.6361(3) 0.1197(13) Uani 1 1 d . . . . .
N1 N 0.85537(10) 0.63129(9) 0.49743(17) 0.0447(5) Uani 1 1 d . . . . .
N2 N 0.82541(10) 0.59913(10) 0.64579(19) 0.0491(6) Uani 1 1 d . . . . .
C1 C 0.81691(12) 0.59564(13) 0.5488(2) 0.0495(7) Uani 1 1 d . . . . .
H1 H 0.786656 0.570377 0.520423 0.059 Uiso 1 1 calc R U . . .
C2 C 0.89292(12) 0.66109(12) 0.5673(2) 0.0469(7) Uani 1 1 d . . . . .
C3 C 0.94180(13) 0.70286(13) 0.5570(3) 0.0595(9) Uani 1 1 d . . . . .
H3 H 0.954838 0.716792 0.495770 0.071 Uiso 1 1 calc R U . . .
C4 C 0.97066(16) 0.72320(15) 0.6414(3) 0.0724(11) Uani 1 1 d . . . . .
H4 H 1.003919 0.750814 0.636459 0.087 Uiso 1 1 calc R U . . .
C5 C 0.95068(17) 0.70296(16) 0.7339(3) 0.0740(11) Uani 1 1 d . . . . .
H5 H 0.970968 0.717851 0.788847 0.089 Uiso 1 1 calc R U . . .
C6 C 0.90260(15) 0.66226(14) 0.7457(3) 0.0618(9) Uani 1 1 d . . . . .
H6 H 0.889406 0.649296 0.807376 0.074 Uiso 1 1 calc R U . . .
C7 C 0.87390(12) 0.64080(12) 0.6604(2) 0.0476(7) Uani 1 1 d . . . . .
C8 C 0.79172(14) 0.56206(14) 0.7188(3) 0.0611(9) Uani 1 1 d . . . . .
H8A H 0.756254 0.550268 0.701655 0.073 Uiso 1 1 calc R U . . .
H8B H 0.798339 0.578661 0.782155 0.073 Uiso 1 1 calc R U . . .
C9 C 0.79997(17) 0.51631(15) 0.7251(3) 0.0729(11) Uani 1 1 d . . . . .
H9 H 0.836203 0.527907 0.737889 0.087 Uiso 1 1 calc R U . . .
C10 C 0.7967(3) 0.4868(3) 0.8868(4) 0.130(2) Uani 1 1 d . . . . .
H10A H 0.828641 0.488867 0.869997 0.195 Uiso 1 1 calc R U . . .
H10B H 0.776560 0.456707 0.925792 0.195 Uiso 1 1 calc R U . . .
H10C H 0.803268 0.516728 0.923341 0.195 Uiso 1 1 calc R U . . .
C11 C 0.7963(4) 0.4498(2) 0.6265(6) 0.182(4) Uani 1 1 d . . . . .
H11A H 0.827842 0.458748 0.659449 0.273 Uiso 1 1 calc R U . . .
H11B H 0.799289 0.443807 0.558513 0.273 Uiso 1 1 calc R U . . .
H11C H 0.768838 0.419277 0.655278 0.273 Uiso 1 1 calc R U . . .
C12 C 0.97128(15) 0.72584(17) 0.2569(4) 0.0888(14) Uani 1 1 d . . . . .
H12A H 0.987826 0.734969 0.319585 0.133 Uiso 1 1 calc R U . . .
H12B H 0.956743 0.747165 0.242689 0.133 Uiso 1 1 calc R U . . .
H12C H 0.995988 0.730693 0.207457 0.133 Uiso 1 1 calc R U . . .
C13 C 0.92960(12) 0.67074(14) 0.2582(3) 0.0570(9) Uani 1 1 d . . . . .
C14 C 0.92890(12) 0.63539(14) 0.3262(3) 0.0569(9) Uani 1 1 d . . . . .
H14 H 0.956076 0.645800 0.369694 0.068 Uiso 1 1 calc R U . . .
C15 C 0.88757(13) 0.58417(14) 0.3296(2) 0.0537(8) Uani 1 1 d . . . . .
H15 H 0.887954 0.561640 0.375772 0.064 Uiso 1 1 calc R U . . .
C16 C 0.84597(13) 0.56682(13) 0.2645(3) 0.0542(8) Uani 1 1 d . . . . .
C17 C 0.84719(13) 0.60254(14) 0.1957(2) 0.0554(8) Uani 1 1 d . . . . .
H17 H 0.820159 0.591924 0.151781 0.066 Uiso 1 1 calc R U . . .
C18 C 0.88736(14) 0.65291(15) 0.1915(2) 0.0591(9) Uani 1 1 d . . . . .
H18 H 0.886822 0.675228 0.145096 0.071 Uiso 1 1 calc R U . . .
C19 C 0.80104(16) 0.51235(15) 0.2638(3) 0.0732(11) Uani 1 1 d . . . . .
H19 H 0.770029 0.514399 0.251439 0.088 Uiso 1 1 calc R U . . .
C20 C 0.79284(19) 0.48367(18) 0.3590(4) 0.1007(16) Uani 1 1 d . . . . .
H20A H 0.821715 0.479134 0.371463 0.151 Uiso 1 1 calc R U . . .
H20B H 0.762240 0.450726 0.354504 0.151 Uiso 1 1 calc R U . . .
H20C H 0.789352 0.502945 0.411399 0.151 Uiso 1 1 calc R U . . .
C21 C 0.8076(2) 0.4838(2) 0.1773(4) 0.1135(18) Uani 1 1 d . . . . .
H21A H 0.808566 0.500951 0.117439 0.170 Uiso 1 1 calc R U . . .
H21B H 0.779282 0.449228 0.175514 0.170 Uiso 1 1 calc R U . . .
H21C H 0.839058 0.483249 0.184615 0.170 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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Ru1 C15 91.93(11) . . ?
N1 Ru1 C14 95.12(12) . . ?
C15 Ru1 C14 38.07(13) . . ?
N1 Ru1 C17 152.54(12) . . ?
C15 Ru1 C17 67.19(12) . . ?
C14 Ru1 C17 79.53(13) . . ?
N1 Ru1 C18 160.34(12) . . ?
C15 Ru1 C18 79.89(13) . . ?
C14 Ru1 C18 67.45(13) . . ?
C17 Ru1 C18 37.00(13) . . ?
N1 Ru1 C16 115.35(12) . . ?
C15 Ru1 C16 37.53(12) . . ?
C14 Ru1 C16 68.37(13) . . ?
C17 Ru1 C16 37.64(13) . . ?
C18 Ru1 C16 67.92(14) . . ?
N1 Ru1 C13 122.32(12) . . ?
C15 Ru1 C13 68.42(13) . . ?
C14 Ru1 C13 37.42(13) . . ?
C17 Ru1 C13 67.91(13) . . ?
C18 Ru1 C13 38.03(13) . . ?
C16 Ru1 C13 81.42(13) . . ?
N1 Ru1 Cl1 85.88(7) . . ?
C15 Ru1 Cl1 120.15(10) . . ?
C14 Ru1 Cl1 158.15(10) . . ?
C17 Ru1 Cl1 89.53(9) . . ?
C18 Ru1 Cl1 113.71(10) . . ?
C16 Ru1 Cl1 91.44(9) . . ?
C13 Ru1 Cl1 151.32(10) . . ?
N1 Ru1 Cl2 84.73(7) . . ?
C15 Ru1 Cl2 151.88(10) . . ?
C14 Ru1 Cl2 114.31(10) . . ?
C17 Ru1 Cl2 122.15(10) . . ?
C18 Ru1 Cl2 94.07(10) . . ?
C16 Ru1 Cl2 159.78(10) . . ?
C13 Ru1 Cl2 89.86(10) . . ?
Cl1 Ru1 Cl2 87.52(3) . . ?
C9 O1 C10 114.4(4) . . ?
C9 O2 C11 113.6(4) . . ?
C1 N1 C2 104.8(3) . . ?
C1 N1 Ru1 124.6(2) . . ?
C2 N1 Ru1 130.5(2) . . ?
C1 N2 C7 106.6(3) . . ?
C1 N2 C8 125.5(3) . . ?
C7 N2 C8 127.5(3) . . ?
N1 C1 N2 113.9(3) . . ?
N1 C1 H1 123.0 . . ?
N2 C1 H1 123.0 . . ?
C3 C2 C7 120.3(3) . . ?
C3 C2 N1 131.3(3) . . ?
C7 C2 N1 108.4(3) . . ?
C2 C3 C4 117.5(4) . . ?
C2 C3 H3 121.2 . . ?
C4 C3 H3 121.2 . . ?
C3 C4 C5 121.3(4) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 122.1(4) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 116.7(4) . . ?
C5 C6 H6 121.7 . . ?
C7 C6 H6 121.7 . . ?
N2 C7 C6 131.7(3) . . ?
N2 C7 C2 106.2(3) . . ?
C6 C7 C2 122.0(3) . . ?
N2 C8 C9 111.5(3) . . ?
N2 C8 H8A 109.3 . . ?
C9 C8 H8A 109.3 . . ?
N2 C8 H8B 109.3 . . ?
C9 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
O2 C9 O1 110.5(4) . . ?
O2 C9 C8 106.7(3) . . ?
O1 C9 C8 109.1(3) . . ?
O2 C9 H9 110.1 . . ?
O1 C9 H9 110.1 . . ?
C8 C9 H9 110.1 . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 117.6(3) . . ?
C14 C13 C12 122.3(3) . . ?
C18 C13 C12 120.1(4) . . ?
C14 C13 Ru1 70.22(18) . . ?
C18 C13 Ru1 70.71(18) . . ?
C12 C13 Ru1 127.9(3) . . ?
C13 C14 C15 121.3(3) . . ?
C13 C14 Ru1 72.36(18) . . ?
C15 C14 Ru1 70.81(17) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 H14 119.4 . . ?
Ru1 C14 H14 130.1 . . ?
C16 C15 C14 121.1(3) . . ?
C16 C15 Ru1 72.42(18) . . ?
C14 C15 Ru1 71.12(18) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
Ru1 C15 H15 129.5 . . ?
C15 C16 C17 117.3(3) . . ?
C15 C16 C19 123.5(3) . . ?
C17 C16 C19 119.2(3) . . ?
C15 C16 Ru1 70.05(19) . . ?
C17 C16 Ru1 70.50(19) . . ?
C19 C16 Ru1 131.1(2) . . ?
C18 C17 C16 122.3(3) . . ?
C18 C17 Ru1 72.0(2) . . ?
C16 C17 Ru1 71.87(19) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
Ru1 C17 H17 130.1 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 Ru1 71.1(2) . . ?
C13 C18 Ru1 71.26(19) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
Ru1 C18 H18 130.6 . . ?
C20 C19 C16 114.5(4) . . ?
C20 C19 C21 112.0(4) . . ?
C16 C19 C21 108.4(4) . . ?
C20 C19 H19 107.2 . . ?
C16 C19 H19 107.2 . . ?
C21 C19 H19 107.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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 N1 2.136(2) . ?
Ru1 C15 2.171(3) . ?
Ru1 C14 2.175(3) . ?
Ru1 C17 2.183(3) . ?
Ru1 C18 2.195(3) . ?
Ru1 C16 2.201(3) . ?
Ru1 C13 2.202(3) . ?
Ru1 Cl1 2.4189(8) . ?
Ru1 Cl2 2.4199(9) . ?
O1 C9 1.396(5) . ?
O1 C10 1.418(6) . ?
O2 C9 1.379(5) . ?
O2 C11 1.452(6) . ?
N1 C1 1.320(4) . ?
N1 C2 1.407(4) . ?
N2 C1 1.345(4) . ?
N2 C7 1.383(4) . ?
N2 C8 1.462(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.384(5) . ?
C2 C7 1.403(4) . ?
C3 C4 1.389(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.359(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.402(5) . ?
C6 H6 0.9300 . ?
C8 C9 1.519(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9 0.9800 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.498(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.404(5) . ?
C13 C18 1.433(5) . ?
C14 C15 1.417(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.407(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.415(5) . ?
C16 C19 1.516(5) . ?
C17 C18 1.389(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.511(7) . ?
C19 C21 1.532(6) . ?
C19 H19 0.9800 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 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
C2 N1 C1 N2 0.2(3) . . . . ?
Ru1 N1 C1 N2 177.06(19) . . . . ?
C7 N2 C1 N1 -0.1(3) . . . . ?
C8 N2 C1 N1 -173.7(3) . . . . ?
C1 N1 C2 C3 178.1(3) . . . . ?
Ru1 N1 C2 C3 1.5(5) . . . . ?
C1 N1 C2 C7 -0.2(3) . . . . ?
Ru1 N1 C2 C7 -176.83(19) . . . . ?
C7 C2 C3 C4 0.3(5) . . . . ?
N1 C2 C3 C4 -177.9(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 C6 0.8(6) . . . . ?
C4 C5 C6 C7 0.9(5) . . . . ?
C1 N2 C7 C6 -179.8(3) . . . . ?
C8 N2 C7 C6 -6.4(5) . . . . ?
C1 N2 C7 C2 -0.1(3) . . . . ?
C8 N2 C7 C2 173.4(3) . . . . ?
C5 C6 C7 N2 177.8(3) . . . . ?
C5 C6 C7 C2 -2.0(5) . . . . ?
C3 C2 C7 N2 -178.4(3) . . . . ?
N1 C2 C7 N2 0.2(3) . . . . ?
C3 C2 C7 C6 1.4(5) . . . . ?
N1 C2 C7 C6 180.0(3) . . . . ?
C1 N2 C8 C9 81.2(4) . . . . ?
C7 N2 C8 C9 -91.1(4) . . . . ?
C11 O2 C9 O1 -67.8(6) . . . . ?
C11 O2 C9 C8 173.7(5) . . . . ?
C10 O1 C9 O2 138.9(4) . . . . ?
C10 O1 C9 C8 -104.1(5) . . . . ?
N2 C8 C9 O2 -64.5(4) . . . . ?
N2 C8 C9 O1 176.1(3) . . . . ?
C18 C13 C14 C15 -0.9(5) . . . . ?
C12 C13 C14 C15 176.4(3) . . . . ?
Ru1 C13 C14 C15 53.4(3) . . . . ?
C18 C13 C14 Ru1 -54.3(3) . . . . ?
C12 C13 C14 Ru1 123.0(3) . . . . ?
C13 C14 C15 C16 0.5(5) . . . . ?
Ru1 C14 C15 C16 54.6(3) . . . . ?
C13 C14 C15 Ru1 -54.1(3) . . . . ?
C14 C15 C16 C17 0.0(5) . . . . ?
Ru1 C15 C16 C17 54.0(3) . . . . ?
C14 C15 C16 C19 179.2(3) . . . . ?
Ru1 C15 C16 C19 -126.8(3) . . . . ?
C14 C15 C16 Ru1 -54.0(3) . . . . ?
C15 C16 C17 C18 -0.2(5) . . . . ?
C19 C16 C17 C18 -179.4(3) . . . . ?
Ru1 C16 C17 C18 53.6(3) . . . . ?
C15 C16 C17 Ru1 -53.8(3) . . . . ?
C19 C16 C17 Ru1 127.0(3) . . . . ?
C16 C17 C18 C13 -0.2(5) . . . . ?
Ru1 C17 C18 C13 53.4(3) . . . . ?
C16 C17 C18 Ru1 -53.6(3) . . . . ?
C14 C13 C18 C17 0.7(5) . . . . ?
C12 C13 C18 C17 -176.6(3) . . . . ?
Ru1 C13 C18 C17 -53.3(3) . . . . ?
C14 C13 C18 Ru1 54.1(3) . . . . ?
C12 C13 C18 Ru1 -123.3(3) . . . . ?
C15 C16 C19 C20 22.5(5) . . . . ?
C17 C16 C19 C20 -158.4(4) . . . . ?
Ru1 C16 C19 C20 -69.5(5) . . . . ?
C15 C16 C19 C21 -103.3(4) . . . . ?
C17 C16 C19 C21 75.9(4) . . . . ?
Ru1 C16 C19 C21 164.7(3) . . . . ?
