#------------------------------------------------------------------------------
#$Date: 2021-07-05 20:05:10 +0200 (lun 05 de jul de 2021) $
#$Revision: 267217 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/06/7060680.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_7060680
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         'C32 H34 Cl2 N2 Ru'
_chemical_formula_sum            'C32 H34 Cl2 N2 Ru'
_chemical_formula_weight         618.58
_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                 107.046(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5366(7)
_cell_length_b                   13.6516(7)
_cell_length_c                   16.3238(9)
_cell_measurement_reflns_used    22078
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.17
_cell_volume                     2884.1(3)
_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  0.0520
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19730
_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         27.765
_diffrn_reflns_theta_min         2.168
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.9017
_exptl_absorpt_correction_T_min  0.7107
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-RED32 (Stoe & Cie, 2002)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_description       prism
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.470
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.931
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     339
_refine_ls_number_reflns         6761
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.931
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0357
_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)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4987
_reflns_number_total             6761
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj01539g2.cif
_cod_data_source_block           namiko221
_cod_depositor_comments
'Adding full bibliography for 7060679--7060683.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7060680
_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   0.696
_shelx_estimated_absorpt_t_max   0.909
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 0.60337(2) 0.73640(2) 0.78266(2) 0.03100(6) Uani 1 1 d . . . . .
Cl1 Cl 0.58512(6) 0.69133(6) 0.92143(4) 0.05041(17) Uani 1 1 d . . . . .
Cl2 Cl 0.64255(6) 0.56670(5) 0.76255(5) 0.04838(17) Uani 1 1 d . . . . .
N1 N 0.44578(16) 0.69165(15) 0.73066(13) 0.0337(4) Uani 1 1 d . . . . .
N2 N 0.28273(16) 0.65371(15) 0.72133(13) 0.0364(5) Uani 1 1 d . . . . .
C1 C 0.3751(2) 0.68860(18) 0.77097(16) 0.0353(5) Uani 1 1 d . . . . .
H1 H 0.386853 0.708237 0.827575 0.042 Uiso 1 1 calc R U . . .
C2 C 0.3977(2) 0.65522(17) 0.64808(16) 0.0333(5) Uani 1 1 d . . . . .
C3 C 0.4352(2) 0.64002(18) 0.57817(17) 0.0393(6) Uani 1 1 d . . . . .
H3 H 0.502983 0.656224 0.581526 0.047 Uiso 1 1 calc R U . . .
C4 C 0.3697(2) 0.60017(19) 0.50305(16) 0.0415(6) Uani 1 1 d . . . . .
C5 C 0.4099(3) 0.5847(2) 0.42689(19) 0.0580(8) Uani 1 1 d . . . . .
H5A H 0.478878 0.610038 0.439655 0.087 Uiso 1 1 calc R U . . .
H5B H 0.366035 0.618254 0.377993 0.087 Uiso 1 1 calc R U . . .
H5C H 0.410258 0.515932 0.414648 0.087 Uiso 1 1 calc R U . . .
C6 C 0.2667(2) 0.57469(19) 0.49857(17) 0.0418(6) Uani 1 1 d . . . . .
C7 C 0.1959(3) 0.5261(3) 0.4186(2) 0.0642(9) Uani 1 1 d . . . . .
H7A H 0.228434 0.467979 0.405674 0.096 Uiso 1 1 calc R U . . .
H7B H 0.183025 0.570679 0.371181 0.096 Uiso 1 1 calc R U . . .
H7C H 0.131646 0.508906 0.428654 0.096 Uiso 1 1 calc R U . . .
C8 C 0.2285(2) 0.59242(18) 0.56728(16) 0.0390(6) Uani 1 1 d . . . . .
H8 H 0.160320 0.578002 0.564022 0.047 Uiso 1 1 calc R U . . .
C9 C 0.2959(2) 0.63270(17) 0.64168(15) 0.0334(5) Uani 1 1 d . . . . .
C10 C 0.1838(2) 0.6494(2) 0.74110(17) 0.0389(6) Uani 1 1 d . . . . .
H10 H 0.145289 0.594318 0.708291 0.047 Uiso 1 1 calc R U . . .
C11 C 0.1190(2) 0.7410(2) 0.70958(16) 0.0448(6) Uani 1 1 d . . . . .
C12 C 0.1636(3) 0.8326(2) 0.7083(2) 0.0527(7) Uani 1 1 d . . . . .
H12 H 0.235230 0.838450 0.726280 0.063 Uiso 1 1 calc R U . . .
C13 C 0.1039(3) 0.9151(3) 0.6808(2) 0.0659(9) Uani 1 1 d . . . . .
H13 H 0.135679 0.975477 0.680822 0.079 Uiso 1 1 calc R U . . .
C14 C -0.0004(3) 0.9086(3) 0.6538(3) 0.0785(12) Uani 1 1 d . . . . .
H14 H -0.040086 0.964607 0.636488 0.094 Uiso 1 1 calc R U . . .
C15 C -0.0478(3) 0.8185(4) 0.6519(3) 0.0878(13) Uani 1 1 d . . . . .
H15 H -0.119435 0.813802 0.631698 0.105 Uiso 1 1 calc R U . . .
C16 C 0.0124(3) 0.7332(3) 0.6806(2) 0.0685(10) Uani 1 1 d . . . . .
H16 H -0.019462 0.672662 0.679890 0.082 Uiso 1 1 calc R U . . .
C17 C 0.2015(2) 0.62478(18) 0.83557(16) 0.0362(6) Uani 1 1 d . . . . .
C18 C 0.1697(3) 0.6837(2) 0.89160(18) 0.0501(7) Uani 1 1 d . . . . .
H18 H 0.137653 0.743214 0.872623 0.060 Uiso 1 1 calc R U . . .
C19 C 0.1850(3) 0.6552(2) 0.9762(2) 0.0604(9) Uani 1 1 d . . . . .
H19 H 0.162607 0.695495 1.013105 0.072 Uiso 1 1 calc R U . . .
C20 C 0.2327(3) 0.5683(3) 1.0054(2) 0.0570(8) Uani 1 1 d . . . . .
H20 H 0.242593 0.549287 1.061991 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2661(3) 0.5091(2) 0.9505(2) 0.0638(9) Uani 1 1 d . . . . .
H21 H 0.299394 0.450307 0.970147 0.077 Uiso 1 1 calc R U . . .
C22 C 0.2502(3) 0.5369(2) 0.8667(2) 0.0556(8) Uani 1 1 d . . . . .
H22 H 0.272491 0.496070 0.830025 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4863(3) 0.8910(2) 0.6181(2) 0.0595(8) Uani 1 1 d . . . . .
H23A H 0.424957 0.888412 0.636098 0.089 Uiso 1 1 calc R U . . .
H23B H 0.479687 0.846474 0.571236 0.089 Uiso 1 1 calc R U . . .
H23C H 0.495782 0.956342 0.599999 0.089 Uiso 1 1 calc R U . . .
C24 C 0.5785(2) 0.86225(19) 0.69181(18) 0.0429(6) Uani 1 1 d . . . . .
C25 C 0.5873(2) 0.89698(18) 0.77561(19) 0.0449(7) Uani 1 1 d . . . . .
H25 H 0.536546 0.937523 0.785076 0.054 Uiso 1 1 calc R U . . .
C26 C 0.6733(2) 0.86981(18) 0.8445(2) 0.0461(7) Uani 1 1 d . . . . .
H26 H 0.677884 0.893043 0.899056 0.055 Uiso 1 1 calc R U . . .
C27 C 0.7531(2) 0.8084(2) 0.83374(18) 0.0435(6) Uani 1 1 d . . . . .
C28 C 0.7414(2) 0.7733(2) 0.74962(19) 0.0441(6) Uani 1 1 d . . . . .
H28 H 0.791402 0.731594 0.740287 0.053 Uiso 1 1 calc R U . . .
C29 C 0.6558(2) 0.7999(2) 0.67931(18) 0.0430(6) Uani 1 1 d . . . . .
H29 H 0.650658 0.776098 0.624823 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8439(2) 0.7802(2) 0.9101(2) 0.0592(8) Uani 1 1 d . . . . .
H30 H 0.821817 0.787122 0.961818 0.071 Uiso 1 1 calc R U . . .
C31 C 0.8808(3) 0.6758(3) 0.9071(3) 0.0818(12) Uani 1 1 d . . . . .
H31A H 0.823578 0.631687 0.899438 0.123 Uiso 1 1 calc R U . . .
H31B H 0.932682 0.660797 0.959840 0.123 Uiso 1 1 calc R U . . .
H31C H 0.909519 0.668787 0.860183 0.123 Uiso 1 1 calc R U . . .
C32 C 0.9331(3) 0.8519(3) 0.9174(3) 0.0933(15) Uani 1 1 d . . . . .
H32A H 0.956065 0.846926 0.867180 0.140 Uiso 1 1 calc R U . . .
H32B H 0.989197 0.836249 0.967176 0.140 Uiso 1 1 calc R U . . .
H32C H 0.909940 0.917515 0.922305 0.140 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 C28 143.64(9) . . ?
N1 Ru1 C26 132.44(10) . . ?
C28 Ru1 C26 68.04(11) . . ?
N1 Ru1 C27 169.83(9) . . ?
C28 Ru1 C27 38.17(11) . . ?
C26 Ru1 C27 38.07(11) . . ?
N1 Ru1 C29 108.51(9) . . ?
C28 Ru1 C29 38.12(11) . . ?
C26 Ru1 C29 80.21(11) . . ?
C27 Ru1 C29 69.05(11) . . ?
N1 Ru1 C25 101.05(9) . . ?
C28 Ru1 C25 80.42(11) . . ?
C26 Ru1 C25 37.71(10) . . ?
C27 Ru1 C25 68.82(11) . . ?
C29 Ru1 C25 67.38(11) . . ?
N1 Ru1 C24 91.00(9) . . ?
C28 Ru1 C24 68.03(11) . . ?
C26 Ru1 C24 67.76(11) . . ?
C27 Ru1 C24 81.35(10) . . ?
C29 Ru1 C24 37.17(10) . . ?
C25 Ru1 C24 37.34(10) . . ?
N1 Ru1 Cl2 84.59(6) . . ?
C28 Ru1 Cl2 87.08(8) . . ?
C26 Ru1 Cl2 141.84(8) . . ?
C27 Ru1 Cl2 105.45(8) . . ?
C29 Ru1 Cl2 98.09(8) . . ?
C25 Ru1 Cl2 165.40(8) . . ?
C24 Ru1 Cl2 130.06(8) . . ?
N1 Ru1 Cl1 86.31(6) . . ?
C28 Ru1 Cl1 128.79(8) . . ?
C26 Ru1 Cl1 85.89(9) . . ?
C27 Ru1 Cl1 95.43(8) . . ?
C29 Ru1 Cl1 164.27(8) . . ?
C25 Ru1 Cl1 105.39(8) . . ?
C24 Ru1 Cl1 141.14(8) . . ?
Cl2 Ru1 Cl1 88.30(3) . . ?
C1 N1 C2 105.6(2) . . ?
C1 N1 Ru1 126.80(17) . . ?
C2 N1 Ru1 127.53(16) . . ?
C1 N2 C9 106.3(2) . . ?
C1 N2 C10 128.4(2) . . ?
C9 N2 C10 124.9(2) . . ?
N1 C1 N2 113.0(2) . . ?
N1 C1 H1 123.5 . . ?
N2 C1 H1 123.5 . . ?
C9 C2 C3 119.9(2) . . ?
C9 C2 N1 108.8(2) . . ?
C3 C2 N1 131.4(2) . . ?
C2 C3 C4 119.2(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C6 120.2(2) . . ?
C3 C4 C5 119.2(3) . . ?
C6 C4 C5 120.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C8 C6 C4 120.6(2) . . ?
C8 C6 C7 118.5(3) . . ?
C4 C6 C7 120.8(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 C9 117.9(3) . . ?
C6 C8 H8 121.1 . . ?
C9 C8 H8 121.1 . . ?
C2 C9 N2 106.3(2) . . ?
C2 C9 C8 122.2(2) . . ?
N2 C9 C8 131.4(2) . . ?
N2 C10 C17 110.3(2) . . ?
N2 C10 C11 111.3(2) . . ?
C17 C10 C11 115.1(2) . . ?
N2 C10 H10 106.5 . . ?
C17 C10 H10 106.5 . . ?
C11 C10 H10 106.5 . . ?
C16 C11 C12 118.6(3) . . ?
C16 C11 C10 119.3(3) . . ?
C12 C11 C10 122.1(2) . . ?
C13 C12 C11 121.4(3) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C12 120.5(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.3(4) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 119.3(4) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 H16 120.4 . . ?
C18 C17 C22 117.9(3) . . ?
C18 C17 C10 123.7(2) . . ?
C22 C17 C10 118.4(2) . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C21 119.5(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C17 121.3(3) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 119.0(3) . . ?
C29 C24 C23 121.1(3) . . ?
C25 C24 C23 119.9(3) . . ?
C29 C24 Ru1 69.95(15) . . ?
C25 C24 Ru1 70.29(15) . . ?
C23 C24 Ru1 131.2(2) . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 Ru1 69.58(14) . . ?
C24 C25 Ru1 72.37(14) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
Ru1 C25 H25 130.5 . . ?
C25 C26 C27 122.5(3) . . ?
C25 C26 Ru1 72.72(15) . . ?
C27 C26 Ru1 71.92(15) . . ?
C25 C26 H26 118.8 . . ?
C27 C26 H26 118.8 . . ?
Ru1 C26 H26 129.2 . . ?
C26 C27 C28 116.5(3) . . ?
C26 C27 C30 120.7(3) . . ?
C28 C27 C30 122.8(3) . . ?
C26 C27 Ru1 70.01(15) . . ?
C28 C27 Ru1 69.58(15) . . ?
C30 C27 Ru1 129.4(2) . . ?
C29 C28 C27 122.0(3) . . ?
C29 C28 Ru1 72.47(16) . . ?
C27 C28 Ru1 72.25(15) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
Ru1 C28 H28 128.7 . . ?
C24 C29 C28 120.2(3) . . ?
C24 C29 Ru1 72.88(16) . . ?
C28 C29 Ru1 69.41(15) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
Ru1 C29 H29 130.4 . . ?
C31 C30 C27 114.0(3) . . ?
C31 C30 C32 110.1(3) . . ?
C27 C30 C32 109.3(3) . . ?
C31 C30 H30 107.7 . . ?
C27 C30 H30 107.7 . . ?
C32 C30 H30 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 2.141(2) . ?
Ru1 C28 2.152(3) . ?
Ru1 C26 2.162(3) . ?
Ru1 C27 2.187(3) . ?
Ru1 C29 2.192(3) . ?
Ru1 C25 2.203(2) . ?
Ru1 C24 2.230(3) . ?
Ru1 Cl2 2.4203(7) . ?
Ru1 Cl1 2.4287(7) . ?
N1 C1 1.311(3) . ?
N1 C2 1.405(3) . ?
N2 C1 1.361(3) . ?
N2 C9 1.393(3) . ?
N2 C10 1.468(3) . ?
C1 H1 0.9300 . ?
C2 C9 1.385(4) . ?
C2 C3 1.394(4) . ?
C3 C4 1.396(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.417(4) . ?
C4 C5 1.511(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C8 1.387(4) . ?
C6 C7 1.527(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.400(3) . ?
C8 H8 0.9300 . ?
C10 C17 1.527(4) . ?
C10 C11 1.528(4) . ?
C10 H10 0.9800 . ?
C11 C16 1.385(4) . ?
C11 C12 1.392(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.384(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.420(5) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.378(4) . ?
C17 C22 1.392(4) . ?
C18 C19 1.390(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.369(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.509(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C29 1.410(4) . ?
C24 C25 1.419(4) . ?
C25 C26 1.411(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.418(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.419(4) . ?
C27 C30 1.521(4) . ?
C28 C29 1.419(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.516(5) . ?
C30 C32 1.531(5) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 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 -0.6(3) . . . . ?
Ru1 N1 C1 N2 -177.91(16) . . . . ?
C9 N2 C1 N1 -0.1(3) . . . . ?
C10 N2 C1 N1 -173.0(2) . . . . ?
C1 N1 C2 C9 1.1(3) . . . . ?
Ru1 N1 C2 C9 178.38(16) . . . . ?
C1 N1 C2 C3 -178.8(3) . . . . ?
Ru1 N1 C2 C3 -1.6(4) . . . . ?
C9 C2 C3 C4 -1.3(4) . . . . ?
N1 C2 C3 C4 178.6(2) . . . . ?
C2 C3 C4 C6 -0.6(4) . . . . ?
C2 C3 C4 C5 179.3(2) . . . . ?
C3 C4 C6 C8 2.5(4) . . . . ?
C5 C4 C6 C8 -177.5(2) . . . . ?
C3 C4 C6 C7 -176.7(3) . . . . ?
C5 C4 C6 C7 3.3(4) . . . . ?
C4 C6 C8 C9 -2.3(4) . . . . ?
C7 C6 C8 C9 177.0(2) . . . . ?
C3 C2 C9 N2 178.8(2) . . . . ?
N1 C2 C9 N2 -1.2(3) . . . . ?
C3 C2 C9 C8 1.6(4) . . . . ?
N1 C2 C9 C8 -178.4(2) . . . . ?
C1 N2 C9 C2 0.8(3) . . . . ?
C10 N2 C9 C2 174.0(2) . . . . ?
C1 N2 C9 C8 177.7(3) . . . . ?
C10 N2 C9 C8 -9.1(4) . . . . ?
C6 C8 C9 C2 0.3(4) . . . . ?
C6 C8 C9 N2 -176.2(2) . . . . ?
C1 N2 C10 C17 -37.3(3) . . . . ?
C9 N2 C10 C17 151.1(2) . . . . ?
C1 N2 C10 C11 91.9(3) . . . . ?
C9 N2 C10 C11 -79.8(3) . . . . ?
N2 C10 C11 C16 146.4(3) . . . . ?
C17 C10 C11 C16 -87.1(3) . . . . ?
N2 C10 C11 C12 -33.0(4) . . . . ?
C17 C10 C11 C12 93.5(3) . . . . ?
C16 C11 C12 C13 1.6(5) . . . . ?
C10 C11 C12 C13 -179.0(3) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C12 C13 C14 C15 -1.4(6) . . . . ?
C13 C14 C15 C16 1.9(6) . . . . ?
C12 C11 C16 C15 -1.0(5) . . . . ?
C10 C11 C16 C15 179.6(3) . . . . ?
C14 C15 C16 C11 -0.7(6) . . . . ?
N2 C10 C17 C18 121.9(3) . . . . ?
C11 C10 C17 C18 -5.2(4) . . . . ?
N2 C10 C17 C22 -59.7(3) . . . . ?
C11 C10 C17 C22 173.2(3) . . . . ?
C22 C17 C18 C19 -0.8(5) . . . . ?
C10 C17 C18 C19 177.7(3) . . . . ?
C17 C18 C19 C20 0.5(5) . . . . ?
C18 C19 C20 C21 0.3(5) . . . . ?
C19 C20 C21 C22 -0.8(5) . . . . ?
C20 C21 C22 C17 0.6(5) . . . . ?
C18 C17 C22 C21 0.2(5) . . . . ?
C10 C17 C22 C21 -178.3(3) . . . . ?
C29 C24 C25 C26 0.8(4) . . . . ?
C23 C24 C25 C26 179.8(3) . . . . ?
Ru1 C24 C25 C26 52.8(2) . . . . ?
C29 C24 C25 Ru1 -52.0(2) . . . . ?
C23 C24 C25 Ru1 127.0(3) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
Ru1 C25 C26 C27 54.3(2) . . . . ?
C24 C25 C26 Ru1 -54.1(2) . . . . ?
C25 C26 C27 C28 -1.3(4) . . . . ?
Ru1 C26 C27 C28 53.4(2) . . . . ?
C25 C26 C27 C30 -179.4(3) . . . . ?
Ru1 C26 C27 C30 -124.7(3) . . . . ?
C25 C26 C27 Ru1 -54.7(2) . . . . ?
C26 C27 C28 C29 1.5(4) . . . . ?
C30 C27 C28 C29 179.5(3) . . . . ?
Ru1 C27 C28 C29 55.1(2) . . . . ?
C26 C27 C28 Ru1 -53.6(2) . . . . ?
C30 C27 C28 Ru1 124.5(3) . . . . ?
C25 C24 C29 C28 -0.6(4) . . . . ?
C23 C24 C29 C28 -179.6(3) . . . . ?
Ru1 C24 C29 C28 -52.8(2) . . . . ?
C25 C24 C29 Ru1 52.2(2) . . . . ?
C23 C24 C29 Ru1 -126.8(3) . . . . ?
C27 C28 C29 C24 -0.6(4) . . . . ?
Ru1 C28 C29 C24 54.4(2) . . . . ?
C27 C28 C29 Ru1 -55.0(2) . . . . ?
C26 C27 C30 C31 142.4(3) . . . . ?
C28 C27 C30 C31 -35.6(4) . . . . ?
Ru1 C27 C30 C31 53.9(4) . . . . ?
C26 C27 C30 C32 -93.9(4) . . . . ?
C28 C27 C30 C32 88.1(4) . . . . ?
Ru1 C27 C30 C32 177.6(3) . . . . ?
