#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:05:10 +0200 (lun 05 de jul de 2021) $
#$Revision: 267217 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060682.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_7060682
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         'C30 H30 Cl2 N2 Ru'
_chemical_formula_sum            'C30 H30 Cl2 N2 Ru'
_chemical_formula_weight         590.53
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           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                 103.766(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4953(7)
_cell_length_b                   13.5037(6)
_cell_length_c                   15.3680(9)
_cell_measurement_reflns_used    36475
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.18
_cell_measurement_theta_min      1.81
_cell_volume                     2720.2(2)
_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 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0869
_diffrn_reflns_av_unetI/netI     0.0528
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            31645
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.770
_diffrn_reflns_theta_min         2.034
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.794
_exptl_absorpt_correction_T_max  0.9406
_exptl_absorpt_correction_T_min  0.7977
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_description       prism
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.643
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0362
_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)+(0.0309P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0734
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4981
_reflns_number_total             6378
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01539g2.cif
_cod_data_source_block           namiko216
_cod_depositor_comments
'Adding full bibliography for 7060679--7060683.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060682
_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   0.721
_shelx_estimated_absorpt_t_max   0.939
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 0.59778(2) 0.73260(2) 0.76721(2) 0.02872(6) Uani 1 1 d . . . . .
Cl1 Cl 0.57557(6) 0.67942(6) 0.91114(4) 0.05065(18) Uani 1 1 d . . . . .
Cl2 Cl 0.64422(5) 0.56358(5) 0.73886(5) 0.04803(17) Uani 1 1 d . . . . .
N1 N 0.44472(15) 0.68447(15) 0.71595(13) 0.0331(4) Uani 1 1 d . . . . .
N2 N 0.27987(15) 0.65930(16) 0.70809(14) 0.0343(4) Uani 1 1 d . . . . .
C1 C 0.37107(19) 0.6896(2) 0.75871(17) 0.0346(5) Uani 1 1 d . . . . .
H1 H 0.380720 0.711720 0.817440 0.041 Uiso 1 1 calc R U . . .
C2 C 0.39970(19) 0.64680(19) 0.63065(16) 0.0344(5) Uani 1 1 d . . . . .
C3 C 0.4414(2) 0.6238(2) 0.55798(19) 0.0472(7) Uani 1 1 d . . . . .
H3 H 0.510317 0.633370 0.560867 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3764(3) 0.5864(3) 0.4820(2) 0.0569(8) Uani 1 1 d . . . . .
H4 H 0.402311 0.569948 0.432923 0.068 Uiso 1 1 calc R U . . .
C5 C 0.2728(3) 0.5728(3) 0.47702(19) 0.0543(8) Uani 1 1 d . . . . .
H5 H 0.231527 0.547383 0.424560 0.065 Uiso 1 1 calc R U . . .
C6 C 0.2295(2) 0.5958(2) 0.54727(18) 0.0429(6) Uani 1 1 d . . . . .
H6 H 0.160098 0.587619 0.543142 0.052 Uiso 1 1 calc R U . . .
C7 C 0.29550(19) 0.63195(18) 0.62483(17) 0.0334(5) Uani 1 1 d . . . . .
C8 C 0.18110(18) 0.65579(19) 0.73366(17) 0.0336(5) Uani 1 1 d . . . . .
H8 H 0.141416 0.602412 0.698508 0.040 Uiso 1 1 calc R U . . .
C9 C 0.12062(19) 0.7509(2) 0.70748(17) 0.0389(6) Uani 1 1 d . . . . .
C10 C 0.1648(2) 0.8437(2) 0.7278(2) 0.0469(7) Uani 1 1 d . . . . .
H10 H 0.233506 0.848370 0.756766 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1080(3) 0.9291(3) 0.7054(2) 0.0605(9) Uani 1 1 d . . . . .
H11 H 0.138186 0.990665 0.720286 0.073 Uiso 1 1 calc R U . . .
C12 C 0.0063(3) 0.9230(3) 0.6610(3) 0.0666(10) Uani 1 1 d . . . . .
H12 H -0.031526 0.980487 0.644765 0.080 Uiso 1 1 calc R U . . .
C13 C -0.0385(2) 0.8326(3) 0.6411(2) 0.0650(10) Uani 1 1 d . . . . .
H13 H -0.107373 0.828808 0.612392 0.078 Uiso 1 1 calc R U . . .
C14 C 0.0180(2) 0.7457(2) 0.6634(2) 0.0506(7) Uani 1 1 d . . . . .
H14 H -0.012982 0.684415 0.648697 0.061 Uiso 1 1 calc R U . . .
C15 C 0.19684(18) 0.62677(18) 0.83217(17) 0.0325(5) Uani 1 1 d . . . . .
C16 C 0.1566(2) 0.6804(2) 0.89287(19) 0.0435(6) Uani 1 1 d . . . . .
H16 H 0.121491 0.739032 0.874967 0.052 Uiso 1 1 calc R U . . .
C17 C 0.1687(3) 0.6468(2) 0.9802(2) 0.0519(7) Uani 1 1 d . . . . .
H17 H 0.140918 0.682765 1.020232 0.062 Uiso 1 1 calc R U . . .
C18 C 0.2214(2) 0.5610(2) 1.0080(2) 0.0478(7) Uani 1 1 d . . . . .
H18 H 0.229410 0.539017 1.066600 0.057 Uiso 1 1 calc R U . . .
C19 C 0.2623(2) 0.5077(2) 0.9486(2) 0.0495(7) Uani 1 1 d . . . . .
H19 H 0.298557 0.449888 0.967248 0.059 Uiso 1 1 calc R U . . .
C20 C 0.2495(2) 0.5400(2) 0.8617(2) 0.0445(6) Uani 1 1 d . . . . .
H20 H 0.276740 0.502982 0.821907 0.053 Uiso 1 1 calc R U . . .
C21 C 0.4733(3) 0.8890(3) 0.6065(2) 0.0559(8) Uani 1 1 d . . . . .
H21A H 0.478645 0.956086 0.587345 0.084 Uiso 1 1 calc R U . . .
H21B H 0.414310 0.882607 0.630702 0.084 Uiso 1 1 calc R U . . .
H21C H 0.466969 0.845264 0.556196 0.084 Uiso 1 1 calc R U . . .
C22 C 0.5665(2) 0.86279(19) 0.67653(18) 0.0397(6) Uani 1 1 d . . . . .
C23 C 0.5753(2) 0.89350(19) 0.7670(2) 0.0429(6) Uani 1 1 d . . . . .
H23 H 0.523631 0.931078 0.781337 0.051 Uiso 1 1 calc R U . . .
C24 C 0.6608(2) 0.8675(2) 0.8340(2) 0.0431(6) Uani 1 1 d . . . . .
H24 H 0.664398 0.887966 0.892436 0.052 Uiso 1 1 calc R U . . .
C25 C 0.7428(2) 0.8107(2) 0.81612(19) 0.0415(6) Uani 1 1 d . . . . .
C26 C 0.7319(2) 0.7793(2) 0.72614(19) 0.0414(6) Uani 1 1 d . . . . .
H26 H 0.782941 0.740573 0.712042 0.050 Uiso 1 1 calc R U . . .
C27 C 0.6457(2) 0.8049(2) 0.65712(18) 0.0402(6) Uani 1 1 d . . . . .
H27 H 0.641384 0.783569 0.598801 0.048 Uiso 1 1 calc R U . . .
C28 C 0.8339(2) 0.7837(3) 0.8920(2) 0.0552(8) Uani 1 1 d . . . . .
H28 H 0.811389 0.786824 0.947994 0.066 Uiso 1 1 calc R U . . .
C29 C 0.8740(3) 0.6805(3) 0.8845(3) 0.0732(11) Uani 1 1 d . . . . .
H29A H 0.819020 0.633836 0.877658 0.110 Uiso 1 1 calc R U . . .
H29B H 0.925316 0.665208 0.937636 0.110 Uiso 1 1 calc R U . . .
H29C H 0.903049 0.676934 0.833289 0.110 Uiso 1 1 calc R U . . .
C30 C 0.9177(3) 0.8613(3) 0.8977(3) 0.0811(13) Uani 1 1 d . . . . .
H30A H 0.975248 0.844440 0.945385 0.122 Uiso 1 1 calc R U . . .
H30B H 0.892182 0.925162 0.909179 0.122 Uiso 1 1 calc R U . . .
H30C H 0.938308 0.863188 0.842054 0.122 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'
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 C26 142.35(9) . . ?
N1 Ru1 C24 132.05(10) . . ?
C26 Ru1 C24 68.21(11) . . ?
N1 Ru1 C27 106.89(9) . . ?
C26 Ru1 C27 38.23(10) . . ?
C24 Ru1 C27 80.51(11) . . ?
N1 Ru1 C25 169.01(9) . . ?
C26 Ru1 C25 38.18(11) . . ?
C24 Ru1 C25 38.20(11) . . ?
C27 Ru1 C25 69.20(11) . . ?
N1 Ru1 C23 100.36(10) . . ?
C26 Ru1 C23 80.51(10) . . ?
C24 Ru1 C23 37.39(11) . . ?
C27 Ru1 C23 67.77(10) . . ?
C25 Ru1 C23 68.66(11) . . ?
N1 Ru1 C22 89.25(9) . . ?
C26 Ru1 C22 68.35(10) . . ?
C24 Ru1 C22 68.01(11) . . ?
C27 Ru1 C22 37.42(10) . . ?
C25 Ru1 C22 81.66(10) . . ?
C23 Ru1 C22 37.74(10) . . ?
N1 Ru1 Cl1 85.81(6) . . ?
C26 Ru1 Cl1 130.86(8) . . ?
C24 Ru1 Cl1 86.35(8) . . ?
C27 Ru1 Cl1 165.85(8) . . ?
C25 Ru1 Cl1 97.15(8) . . ?
C23 Ru1 Cl1 104.43(8) . . ?
C22 Ru1 Cl1 139.91(7) . . ?
N1 Ru1 Cl2 85.18(6) . . ?
C26 Ru1 Cl2 87.22(8) . . ?
C24 Ru1 Cl2 141.79(8) . . ?
C27 Ru1 Cl2 98.31(8) . . ?
C25 Ru1 Cl2 105.41(8) . . ?
C23 Ru1 Cl2 165.95(7) . . ?
C22 Ru1 Cl2 130.45(8) . . ?
Cl1 Ru1 Cl2 88.76(3) . . ?
C1 N1 C2 106.0(2) . . ?
C1 N1 Ru1 125.45(17) . . ?
C2 N1 Ru1 128.51(15) . . ?
C1 N2 C7 106.98(19) . . ?
C1 N2 C8 127.7(2) . . ?
C7 N2 C8 125.3(2) . . ?
N1 C1 N2 112.8(2) . . ?
N1 C1 H1 123.6 . . ?
N2 C1 H1 123.6 . . ?
C3 C2 C7 120.3(2) . . ?
C3 C2 N1 131.3(2) . . ?
C7 C2 N1 108.4(2) . . ?
C4 C3 C2 117.5(3) . . ?
C4 C3 H3 121.2 . . ?
C2 C3 H3 121.2 . . ?
C3 C4 C5 121.4(3) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 122.3(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 116.3(3) . . ?
C5 C6 H6 121.8 . . ?
C7 C6 H6 121.8 . . ?
N2 C7 C6 132.1(2) . . ?
N2 C7 C2 105.8(2) . . ?
C6 C7 C2 122.1(2) . . ?
N2 C8 C9 111.3(2) . . ?
N2 C8 C15 110.5(2) . . ?
C9 C8 C15 114.6(2) . . ?
N2 C8 H8 106.6 . . ?
C9 C8 H8 106.6 . . ?
C15 C8 H8 106.6 . . ?
C10 C9 C14 118.6(3) . . ?
C10 C9 C8 121.7(2) . . ?
C14 C9 C8 119.7(3) . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.0(3) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 119.9(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C20 118.2(2) . . ?
C16 C15 C8 123.1(2) . . ?
C20 C15 C8 118.6(2) . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.6(3) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 118.3(2) . . ?
C27 C22 C21 122.0(3) . . ?
C23 C22 C21 119.6(3) . . ?
C27 C22 Ru1 69.77(14) . . ?
C23 C22 Ru1 70.11(14) . . ?
C21 C22 Ru1 130.0(2) . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 Ru1 70.11(15) . . ?
C22 C23 Ru1 72.14(15) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
Ru1 C23 H23 130.6 . . ?
C23 C24 C25 122.4(3) . . ?
C23 C24 Ru1 72.50(16) . . ?
C25 C24 Ru1 72.03(15) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?
Ru1 C24 H24 129.3 . . ?
C26 C25 C24 116.3(3) . . ?
C26 C25 C28 123.4(3) . . ?
C24 C25 C28 120.2(3) . . ?
C26 C25 Ru1 69.22(15) . . ?
C24 C25 Ru1 69.77(15) . . ?
C28 C25 Ru1 129.7(2) . . ?
C27 C26 C25 122.1(3) . . ?
C27 C26 Ru1 72.12(14) . . ?
C25 C26 Ru1 72.60(14) . . ?
C27 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
Ru1 C26 H26 128.8 . . ?
C22 C27 C26 120.3(2) . . ?
C22 C27 Ru1 72.81(14) . . ?
C26 C27 Ru1 69.65(14) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
Ru1 C27 H27 130.3 . . ?
C29 C28 C25 113.7(3) . . ?
C29 C28 C30 111.4(3) . . ?
C25 C28 C30 109.3(3) . . ?
C29 C28 H28 107.4 . . ?
C25 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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 2.130(2) . ?
Ru1 C26 2.149(2) . ?
Ru1 C24 2.163(3) . ?
Ru1 C27 2.181(2) . ?
Ru1 C25 2.193(3) . ?
Ru1 C23 2.194(3) . ?
Ru1 C22 2.221(3) . ?
Ru1 Cl1 2.4112(7) . ?
Ru1 Cl2 2.4335(7) . ?
N1 C1 1.317(3) . ?
N1 C2 1.403(3) . ?
N2 C1 1.353(3) . ?
N2 C7 1.395(3) . ?
N2 C8 1.477(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.400(3) . ?
C2 C7 1.402(3) . ?
C3 C4 1.378(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.396(4) . ?
C6 H6 0.9300 . ?
C8 C9 1.523(4) . ?
C8 C15 1.529(3) . ?
C8 H8 0.9800 . ?
C9 C10 1.392(4) . ?
C9 C14 1.392(4) . ?
C10 C11 1.382(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.365(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.397(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.389(4) . ?
C15 C20 1.390(4) . ?
C16 C17 1.389(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.376(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.491(4) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C27 1.412(4) . ?
C22 C23 1.428(4) . ?
C23 C24 1.397(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.426(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.420(4) . ?
C25 C28 1.524(4) . ?
C26 C27 1.418(4) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.508(5) . ?
C28 C30 1.530(5) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 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 -0.7(3) . . . . ?
Ru1 N1 C1 N2 176.16(16) . . . . ?
C7 N2 C1 N1 0.0(3) . . . . ?
C8 N2 C1 N1 -179.5(2) . . . . ?
C1 N1 C2 C3 -178.4(3) . . . . ?
Ru1 N1 C2 C3 4.9(4) . . . . ?
C1 N1 C2 C7 1.2(3) . . . . ?
Ru1 N1 C2 C7 -175.58(16) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
N1 C2 C3 C4 179.4(3) . . . . ?
C2 C3 C4 C5 0.6(5) . . . . ?
C3 C4 C5 C6 0.0(5) . . . . ?
C4 C5 C6 C7 -1.2(5) . . . . ?
C1 N2 C7 C6 -179.8(3) . . . . ?
C8 N2 C7 C6 -0.3(4) . . . . ?
C1 N2 C7 C2 0.7(3) . . . . ?
C8 N2 C7 C2 -179.8(2) . . . . ?
C5 C6 C7 N2 -177.7(3) . . . . ?
C5 C6 C7 C2 1.7(4) . . . . ?
C3 C2 C7 N2 178.5(2) . . . . ?
N1 C2 C7 N2 -1.2(3) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
N1 C2 C7 C6 179.3(2) . . . . ?
C1 N2 C8 C9 92.5(3) . . . . ?
C7 N2 C8 C9 -86.9(3) . . . . ?
C1 N2 C8 C15 -36.1(3) . . . . ?
C7 N2 C8 C15 144.5(2) . . . . ?
N2 C8 C9 C10 -48.4(3) . . . . ?
C15 C8 C9 C10 77.9(3) . . . . ?
N2 C8 C9 C14 132.7(3) . . . . ?
C15 C8 C9 C14 -101.0(3) . . . . ?
C14 C9 C10 C11 0.6(4) . . . . ?
C8 C9 C10 C11 -178.4(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C10 C11 C12 C13 1.5(5) . . . . ?
C11 C12 C13 C14 -1.4(5) . . . . ?
C10 C9 C14 C13 -0.5(4) . . . . ?
C8 C9 C14 C13 178.5(3) . . . . ?
C12 C13 C14 C9 1.0(5) . . . . ?
N2 C8 C15 C16 128.8(3) . . . . ?
C9 C8 C15 C16 2.1(3) . . . . ?
N2 C8 C15 C20 -54.5(3) . . . . ?
C9 C8 C15 C20 178.8(2) . . . . ?
C20 C15 C16 C17 -0.5(4) . . . . ?
C8 C15 C16 C17 176.2(3) . . . . ?
C15 C16 C17 C18 0.7(5) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C15 0.8(5) . . . . ?
C16 C15 C20 C19 -0.3(4) . . . . ?
C8 C15 C20 C19 -177.1(3) . . . . ?
C27 C22 C23 C24 0.7(4) . . . . ?
C21 C22 C23 C24 178.4(3) . . . . ?
Ru1 C22 C23 C24 52.8(2) . . . . ?
C27 C22 C23 Ru1 -52.2(2) . . . . ?
C21 C22 C23 Ru1 125.5(3) . . . . ?
C22 C23 C24 C25 0.5(4) . . . . ?
Ru1 C23 C24 C25 54.3(2) . . . . ?
C22 C23 C24 Ru1 -53.8(2) . . . . ?
C23 C24 C25 C26 -1.6(4) . . . . ?
Ru1 C24 C25 C26 52.8(2) . . . . ?
C23 C24 C25 C28 -179.5(3) . . . . ?
Ru1 C24 C25 C28 -125.0(3) . . . . ?
C23 C24 C25 Ru1 -54.5(2) . . . . ?
C24 C25 C26 C27 1.7(4) . . . . ?
C28 C25 C26 C27 179.4(3) . . . . ?
Ru1 C25 C26 C27 54.8(2) . . . . ?
C24 C25 C26 Ru1 -53.1(2) . . . . ?
C28 C25 C26 Ru1 124.6(3) . . . . ?
C23 C22 C27 C26 -0.6(4) . . . . ?
C21 C22 C27 C26 -178.3(3) . . . . ?
Ru1 C22 C27 C26 -53.0(2) . . . . ?
C23 C22 C27 Ru1 52.4(2) . . . . ?
C21 C22 C27 Ru1 -125.3(3) . . . . ?
C25 C26 C27 C22 -0.6(4) . . . . ?
Ru1 C26 C27 C22 54.4(2) . . . . ?
C25 C26 C27 Ru1 -55.0(2) . . . . ?
C26 C25 C28 C29 -36.3(4) . . . . ?
C24 C25 C28 C29 141.3(3) . . . . ?
Ru1 C25 C28 C29 53.4(4) . . . . ?
C26 C25 C28 C30 88.8(4) . . . . ?
C24 C25 C28 C30 -93.6(3) . . . . ?
Ru1 C25 C28 C30 178.5(2) . . . . ?
