#------------------------------------------------------------------------------
#$Date: 2022-10-14 03:12:54 +0200 (Fri 14 de Oct de 2022) $
#$Revision: 278578 $
#$URL: svn://www.crystallography.net/cod/cif/7/24/56/7245677.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_7245677
loop_
_publ_author_name
'Kumar, Anuj'
'Ta, Sabyasachi'
'Nettem, Chandrasekhar'
'Tanski, Joseph M.'
'Rajaraman, Gopalan'
'Ghosh, Prasenjit'
_publ_section_title
;
 One pot tandem dehydrogenative cross-coupling of primary and secondary
 alcohols by ruthenium amido-functionalized 1,2,4-triazole derived
 N-heterocyclic carbene complexes
;
_journal_issue                   45
_journal_name_full               'RSC Advances'
_journal_page_first              28961
_journal_page_last               28984
_journal_paper_doi               10.1039/D2RA05531G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C26 H29 Cl N4 O2 Ru'
_chemical_formula_sum            'C26 H29 Cl N4 O2 Ru'
_chemical_formula_weight         566.05
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2011-04-27 deposited with the CCDC.	2022-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                92.4340(10)
_cell_angle_beta                 93.6720(10)
_cell_angle_gamma                95.5490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7727(4)
_cell_length_b                   10.5843(4)
_cell_length_c                   11.9045(5)
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.52
_cell_volume                     1221.61(9)
_computing_cell_refinement       'SAINT (Bruker 2007)'
_computing_data_collection       'APEX2 (Bruker 2007)'
_computing_data_reduction        'SAINT (Bruker 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_sigmaI/netI    0.0596
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15488
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.782
_exptl_absorpt_correction_T_max  0.9769
_exptl_absorpt_correction_T_min  0.9189
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'twinabs 2008/4'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.525
_refine_diff_density_min         -0.535
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         7378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0524P)²+0.0951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1038
_reflns_number_gt                6057
_reflns_number_total             7604
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ra05531g2.cif
_cod_data_source_block           pg1313ru_0t
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7245677
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru Ru 0.73264(2) 0.55528(2) 0.242570(19) 0.01561(7) Uani 1 1 d . . .
Cl Cl 0.52901(7) 0.41301(6) 0.17927(6) 0.02018(14) Uani 1 1 d . . .
O1 O 0.8680(2) 0.3505(2) 0.52775(18) 0.0259(5) Uani 1 1 d . . .
O2 O 1.0178(2) 0.2790(2) 0.2542(2) 0.0319(5) Uani 1 1 d . . .
N1 N 0.7886(2) 0.4129(2) 0.3533(2) 0.0200(5) Uani 1 1 d . . .
N2 N 0.6814(2) 0.6071(2) 0.4828(2) 0.0189(5) Uani 1 1 d . . .
N3 N 0.5054(2) 0.6541(2) 0.3861(2) 0.0189(5) Uani 1 1 d . . .
N4 N 0.4776(3) 0.6745(2) 0.4975(2) 0.0244(5) Uani 1 1 d . . .
C1 C 0.6293(3) 0.6111(2) 0.3742(2) 0.0159(5) Uani 1 1 d . . .
C2 C 0.5878(3) 0.6439(3) 0.5541(2) 0.0217(6) Uani 1 1 d . . .
H2A H 0.6007 0.6470 0.6340 0.026 Uiso 1 1 calc R . .
C3 C 0.4026(3) 0.6807(3) 0.2981(2) 0.0204(6) Uani 1 1 d . . .
H3A H 0.3097 0.6533 0.3221 0.024 Uiso 1 1 calc R . .
H3B H 0.4162 0.6299 0.2286 0.024 Uiso 1 1 calc R . .
C4 C 0.4090(3) 0.8186(3) 0.2717(3) 0.0224(6) Uani 1 1 d . . .
C5 C 0.4121(5) 0.9119(4) 0.3559(4) 0.0579(14) Uani 1 1 d . . .
H5A H 0.4103 0.8891 0.4322 0.069 Uiso 1 1 calc R . .
C6 C 0.4179(6) 1.0383(4) 0.3310(5) 0.083(2) Uani 1 1 d . . .
H6A H 0.4218 1.1016 0.3905 0.099 Uiso 1 1 calc R . .
C7 C 0.4180(4) 1.0736(4) 0.2218(5) 0.0567(13) Uani 1 1 d . . .
H7A H 0.4233 1.1609 0.2053 0.068 Uiso 1 1 calc R . .
C8 C 0.4104(5) 0.9821(4) 0.1368(4) 0.0521(11) Uani 1 1 d . . .
H8A H 0.4073 1.0053 0.0605 0.063 Uiso 1 1 calc R . .
C9 C 0.4071(4) 0.8540(3) 0.1620(3) 0.0386(8) Uani 1 1 d . . .
H9A H 0.4036 0.7907 0.1026 0.046 Uiso 1 1 calc R . .
C10 C 0.8148(3) 0.5625(3) 0.5145(2) 0.0214(6) Uani 1 1 d . . .
H10A H 0.8269 0.5606 0.5976 0.026 Uiso 1 1 calc R . .
H10B H 0.8893 0.6225 0.4891 0.026 Uiso 1 1 calc R . .
C11 C 0.8262(3) 0.4304(3) 0.4625(2) 0.0205(6) Uani 1 1 d . . .
C12 C 0.7810(3) 0.2781(3) 0.3106(3) 0.0245(6) Uani 1 1 d . . .
H12A H 0.7975 0.2246 0.3753 0.029 Uiso 1 1 calc R . .
H12B H 0.6864 0.2524 0.2776 0.029 Uiso 1 1 calc R . .
C13 C 0.8795(3) 0.2512(3) 0.2249(3) 0.0261(6) Uani 1 1 d . . .
C14 C 0.8617(4) 0.1982(3) 0.1193(3) 0.0362(8) Uani 1 1 d . . .
H14A H 0.7763 0.1696 0.0794 0.043 Uiso 1 1 calc R . .
C15 C 0.9952(5) 0.1934(4) 0.0791(4) 0.0486(11) Uani 1 1 d . . .
H15A H 1.0162 0.1615 0.0071 0.058 Uiso 1 1 calc R . .
C16 C 1.0850(4) 0.2424(4) 0.1621(4) 0.0447(10) Uani 1 1 d . . .
H16A H 1.1822 0.2509 0.1583 0.054 Uiso 1 1 calc R . .
C17 C 0.8015(3) 0.5519(3) 0.0628(2) 0.0211(6) Uani 1 1 d . . .
C18 C 0.7595(3) 0.4568(3) -0.0324(2) 0.0252(6) Uani 1 1 d . . .
H18A H 0.7647 0.4988 -0.1040 0.038 Uiso 1 1 calc R . .
H18B H 0.6648 0.4200 -0.0250 0.038 Uiso 1 1 calc R . .
H18C H 0.8214 0.3893 -0.0306 0.038 Uiso 1 1 calc R . .
C19 C 0.9158(3) 0.5421(3) 0.1377(2) 0.0194(5) Uani 1 1 d . . .
H19A H 0.9614 0.4615 0.1361 0.023 Uiso 1 1 calc R . .
C20 C 0.9473(3) 0.6309(3) 0.2328(2) 0.0195(5) Uani 1 1 d . . .
H20A H 1.0175 0.6128 0.2933 0.023 Uiso 1 1 calc R . .
C21 C 0.8701(3) 0.7362(3) 0.2480(2) 0.0195(5) Uani 1 1 d . . .
C22 C 0.9192(3) 0.8401(3) 0.3373(3) 0.0244(6) Uani 1 1 d . . .
H22A H 0.9658 0.7999 0.4020 0.029 Uiso 1 1 calc R . .
C23 C 1.0274(4) 0.9310(3) 0.2859(3) 0.0360(8) Uani 1 1 d . . .
H23A H 1.1028 0.8837 0.2619 0.054 Uiso 1 1 calc R . .
H23B H 1.0639 0.9980 0.3423 0.054 Uiso 1 1 calc R . .
H23C H 0.9848 0.9693 0.2206 0.054 Uiso 1 1 calc R . .
C24 C 0.8067(4) 0.9135(3) 0.3828(3) 0.0345(8) Uani 1 1 d . . .
H24A H 0.7364 0.8542 0.4128 0.052 Uiso 1 1 calc R . .
H24B H 0.7644 0.9592 0.3219 0.052 Uiso 1 1 calc R . .
H24C H 0.8469 0.9745 0.4430 0.052 Uiso 1 1 calc R . .
C25 C 0.7525(3) 0.7445(3) 0.1717(2) 0.0196(5) Uani 1 1 d . . .
H25A H 0.6849 0.8060 0.1906 0.024 Uiso 1 1 calc R . .
C26 C 0.7168(3) 0.6530(3) 0.0836(2) 0.0206(6) Uani 1 1 d . . .
H26A H 0.6249 0.6512 0.0413 0.025 Uiso 1 1 calc R . .
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'
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'
Cl Cl 0.1484 0.1585 '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
C1 Ru N1 82.74(10) . . ?
C1 Ru C20 119.04(11) . . ?
N1 Ru C20 92.15(10) . . ?
C1 Ru C26 119.99(11) . . ?
N1 Ru C26 157.04(10) . . ?
C20 Ru C26 79.84(10) . . ?
C1 Ru C25 94.34(10) . . ?
N1 Ru C25 155.02(10) . . ?
C20 Ru C25 67.51(10) . . ?
C26 Ru C25 37.10(11) . . ?
C1 Ru C21 93.50(10) . . ?
N1 Ru C21 117.48(10) . . ?
C20 Ru C21 37.44(10) . . ?
C26 Ru C21 67.68(10) . . ?
C25 Ru C21 37.70(10) . . ?
C1 Ru C19 156.68(11) . . ?
N1 Ru C19 94.39(10) . . ?
C20 Ru C19 37.73(10) . . ?
C26 Ru C19 66.16(10) . . ?
C25 Ru C19 78.52(10) . . ?
C21 Ru C19 67.21(10) . . ?
C1 Ru C17 157.25(11) . . ?
N1 Ru C17 119.76(10) . . ?
C20 Ru C17 66.97(10) . . ?
C26 Ru C17 37.36(10) . . ?
C25 Ru C17 66.85(10) . . ?
C21 Ru C17 79.43(10) . . ?
C19 Ru C17 35.87(10) . . ?
C1 Ru Cl 87.95(8) . . ?
N1 Ru Cl 87.71(7) . . ?
C20 Ru Cl 152.79(8) . . ?
C26 Ru Cl 89.82(8) . . ?
C25 Ru Cl 117.06(8) . . ?
C21 Ru Cl 154.76(7) . . ?
C19 Ru Cl 115.14(8) . . ?
C17 Ru Cl 89.58(8) . . ?
C16 O2 C13 106.1(3) . . ?
C11 N1 C12 113.9(2) . . ?
C11 N1 Ru 126.3(2) . . ?
C12 N1 Ru 119.77(18) . . ?
C2 N2 C1 109.6(2) . . ?
C2 N2 C10 126.6(2) . . ?
C1 N2 C10 123.8(2) . . ?
C1 N3 N4 113.0(2) . . ?
C1 N3 C3 128.3(2) . . ?
N4 N3 C3 118.6(2) . . ?
C2 N4 N3 103.8(2) . . ?
N3 C1 N2 102.9(2) . . ?
N3 C1 Ru 135.1(2) . . ?
N2 C1 Ru 122.0(2) . . ?
N4 C2 N2 110.6(3) . . ?
N4 C2 H2A 124.7 . . ?
N2 C2 H2A 124.7 . . ?
N3 C3 C4 113.3(2) . . ?
N3 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N3 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C9 C4 C5 118.4(3) . . ?
C9 C4 C3 120.5(3) . . ?
C5 C4 C3 121.1(3) . . ?
C4 C5 C6 120.7(4) . . ?
C4 C5 H5A 119.6 . . ?
C6 C5 H5A 119.6 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C8 C7 C6 119.3(4) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C7 C8 C9 119.9(4) . . ?
C7 C8 H8A 120.0 . . ?
C9 C8 H8A 120.0 . . ?
C4 C9 C8 120.8(4) . . ?
C4 C9 H9A 119.6 . . ?
C8 C9 H9A 119.6 . . ?
N2 C10 C11 111.4(2) . . ?
N2 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O1 C11 N1 127.6(3) . . ?
O1 C11 C10 116.4(3) . . ?
N1 C11 C10 116.0(2) . . ?
C13 C12 N1 115.3(2) . . ?
C13 C12 H12A 108.4 . . ?
N1 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
N1 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 O2 109.7(3) . . ?
C14 C13 C12 132.4(3) . . ?
O2 C13 C12 117.9(3) . . ?
C13 C14 C15 106.9(4) . . ?
C13 C14 H14A 126.5 . . ?
C15 C14 H14A 126.5 . . ?
C16 C15 C14 106.6(3) . . ?
C16 C15 H15A 126.7 . . ?
C14 C15 H15A 126.7 . . ?
C15 C16 O2 110.7(4) . . ?
C15 C16 H16A 124.6 . . ?
O2 C16 H16A 124.6 . . ?
C19 C17 C26 118.1(3) . . ?
C19 C17 C18 122.6(3) . . ?
C26 C17 C18 119.2(3) . . ?
C19 C17 Ru 71.08(16) . . ?
C26 C17 Ru 68.08(15) . . ?
C18 C17 Ru 129.1(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C20 120.8(3) . . ?
C17 C19 Ru 73.05(16) . . ?
C20 C19 Ru 68.30(15) . . ?
C17 C19 H19A 118.8 . . ?
C20 C19 H19A 118.8 . . ?
Ru C19 H19A 118.8 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 Ru 72.93(16) . . ?
C19 C20 Ru 73.97(16) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
Ru C20 H20A 119.4 . . ?
C20 C21 C25 117.8(3) . . ?
C20 C21 C22 119.9(3) . . ?
C25 C21 C22 122.2(3) . . ?
C20 C21 Ru 69.63(16) . . ?
C25 C21 Ru 70.25(16) . . ?
C22 C21 Ru 135.3(2) . . ?
C21 C22 C24 115.2(3) . . ?
C21 C22 C23 107.2(3) . . ?
C24 C22 C23 110.2(3) . . ?
C21 C22 H22A 108.0 . . ?
C24 C22 H22A 108.0 . . ?
C23 C22 H22A 108.0 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 C21 121.0(3) . . ?
C26 C25 Ru 71.27(16) . . ?
C21 C25 Ru 72.05(15) . . ?
C26 C25 H25A 118.9 . . ?
C21 C25 H25A 118.9 . . ?
Ru C25 H25A 118.9 . . ?
C25 C26 C17 121.2(3) . . ?
C25 C26 Ru 71.63(16) . . ?
C17 C26 Ru 74.56(16) . . ?
C25 C26 H26A 119.2 . . ?
C17 C26 H26A 119.2 . . ?
Ru C26 H26A 119.2 . . ?
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
Ru C1 2.016(3) . ?
Ru N1 2.131(2) . ?
Ru C20 2.183(3) . ?
Ru C26 2.198(3) . ?
Ru C25 2.203(3) . ?
Ru C21 2.226(3) . ?
Ru C19 2.259(3) . ?
Ru C17 2.284(3) . ?
Ru Cl 2.4347(7) . ?
O1 C11 1.252(3) . ?
O2 C16 1.374(4) . ?
O2 C13 1.374(4) . ?
N1 C11 1.328(4) . ?
N1 C12 1.488(4) . ?
N2 C2 1.360(4) . ?
N2 C1 1.362(3) . ?
N2 C10 1.462(4) . ?
N3 C1 1.348(3) . ?
N3 N4 1.383(3) . ?
N3 C3 1.460(3) . ?
N4 C2 1.308(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.503(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C9 1.373(5) . ?
C4 C5 1.374(5) . ?
C5 C6 1.379(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.369(7) . ?
C6 H6A 0.9500 . ?
C7 C8 1.364(7) . ?
C7 H7A 0.9500 . ?
C8 C9 1.399(5) . ?
C8 H8A 0.9500 . ?
C9 H9A 0.9500 . ?
C10 C11 1.522(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 C13 1.483(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.348(5) . ?
C14 C15 1.424(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.331(6) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C19 1.399(4) . ?
C17 C26 1.438(4) . ?
C17 C18 1.493(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.438(4) . ?
C19 H19A 1.0000 . ?
C20 C21 1.416(4) . ?
C20 H20A 1.0000 . ?
C21 C25 1.431(4) . ?
C21 C22 1.518(4) . ?
C22 C24 1.521(5) . ?
C22 C23 1.535(4) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.400(4) . ?
C25 H25A 1.0000 . ?
C26 H26A 1.0000 . ?
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
C1 Ru N1 C11 -42.7(2) . . . . ?
C20 Ru N1 C11 76.3(2) . . . . ?
C26 Ru N1 C11 145.0(3) . . . . ?
C25 Ru N1 C11 42.0(4) . . . . ?
C21 Ru N1 C11 47.5(3) . . . . ?
C19 Ru N1 C11 114.1(2) . . . . ?
C17 Ru N1 C11 140.9(2) . . . . ?
Cl Ru N1 C11 -130.9(2) . . . . ?
C1 Ru N1 C12 134.4(2) . . . . ?
C20 Ru N1 C12 -106.6(2) . . . . ?
C26 Ru N1 C12 -37.9(4) . . . . ?
C25 Ru N1 C12 -140.9(2) . . . . ?
C21 Ru N1 C12 -135.4(2) . . . . ?
C19 Ru N1 C12 -68.9(2) . . . . ?
C17 Ru N1 C12 -42.0(2) . . . . ?
Cl Ru N1 C12 46.2(2) . . . . ?
C1 N3 N4 C2 0.4(3) . . . . ?
C3 N3 N4 C2 -179.3(2) . . . . ?
N4 N3 C1 N2 -1.1(3) . . . . ?
C3 N3 C1 N2 178.6(2) . . . . ?
N4 N3 C1 Ru 176.9(2) . . . . ?
C3 N3 C1 Ru -3.3(4) . . . . ?
C2 N2 C1 N3 1.4(3) . . . . ?
C10 N2 C1 N3 178.3(2) . . . . ?
C2 N2 C1 Ru -176.98(18) . . . . ?
C10 N2 C1 Ru -0.1(4) . . . . ?
N1 Ru C1 N3 -139.8(3) . . . . ?
C20 Ru C1 N3 131.7(3) . . . . ?
C26 Ru C1 N3 36.7(3) . . . . ?
C25 Ru C1 N3 65.1(3) . . . . ?
C21 Ru C1 N3 102.9(3) . . . . ?
C19 Ru C1 N3 135.9(3) . . . . ?
C17 Ru C1 N3 32.1(4) . . . . ?
Cl Ru C1 N3 -51.9(3) . . . . ?
N1 Ru C1 N2 38.0(2) . . . . ?
C20 Ru C1 N2 -50.5(2) . . . . ?
C26 Ru C1 N2 -145.5(2) . . . . ?
C25 Ru C1 N2 -117.1(2) . . . . ?
C21 Ru C1 N2 -79.3(2) . . . . ?
C19 Ru C1 N2 -46.3(4) . . . . ?
C17 Ru C1 N2 -150.1(2) . . . . ?
Cl Ru C1 N2 125.9(2) . . . . ?
N3 N4 C2 N2 0.5(3) . . . . ?
C1 N2 C2 N4 -1.3(3) . . . . ?
C10 N2 C2 N4 -178.0(3) . . . . ?
C1 N3 C3 C4 -97.4(3) . . . . ?
N4 N3 C3 C4 82.3(3) . . . . ?
N3 C3 C4 C9 132.6(3) . . . . ?
N3 C3 C4 C5 -49.7(4) . . . . ?
C9 C4 C5 C6 -2.1(7) . . . . ?
C3 C4 C5 C6 -179.9(4) . . . . ?
C4 C5 C6 C7 1.2(8) . . . . ?
C5 C6 C7 C8 0.9(8) . . . . ?
C6 C7 C8 C9 -2.1(7) . . . . ?
C5 C4 C9 C8 0.9(6) . . . . ?
C3 C4 C9 C8 178.8(3) . . . . ?
C7 C8 C9 C4 1.2(6) . . . . ?
C2 N2 C10 C11 122.5(3) . . . . ?
C1 N2 C10 C11 -53.8(3) . . . . ?
C12 N1 C11 O1 7.8(4) . . . . ?
Ru N1 C11 O1 -175.0(2) . . . . ?
C12 N1 C11 C10 -171.1(2) . . . . ?
Ru N1 C11 C10 6.1(3) . . . . ?
N2 C10 C11 O1 -131.3(3) . . . . ?
N2 C10 C11 N1 47.7(3) . . . . ?
C11 N1 C12 C13 -116.3(3) . . . . ?
Ru N1 C12 C13 66.2(3) . . . . ?
C16 O2 C13 C14 0.6(3) . . . . ?
C16 O2 C13 C12 178.5(3) . . . . ?
N1 C12 C13 C14 -123.9(4) . . . . ?
N1 C12 C13 O2 58.8(3) . . . . ?
O2 C13 C14 C15 -0.6(4) . . . . ?
C12 C13 C14 C15 -178.1(3) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 O2 0.0(4) . . . . ?
C13 O2 C16 C15 -0.3(4) . . . . ?
C1 Ru C17 C19 139.0(3) . . . . ?
N1 Ru C17 C19 -50.2(2) . . . . ?
C20 Ru C17 C19 28.49(17) . . . . ?
C26 Ru C17 C19 132.4(3) . . . . ?
C25 Ru C17 C19 102.82(19) . . . . ?
C21 Ru C17 C19 65.53(17) . . . . ?
Cl Ru C17 C19 -137.32(16) . . . . ?
C1 Ru C17 C26 6.6(3) . . . . ?
N1 Ru C17 C26 177.37(15) . . . . ?
C20 Ru C17 C26 -103.94(18) . . . . ?
C25 Ru C17 C26 -29.62(16) . . . . ?
C21 Ru C17 C26 -66.91(17) . . . . ?
C19 Ru C17 C26 -132.4(3) . . . . ?
Cl Ru C17 C26 90.25(16) . . . . ?
C1 Ru C17 C18 -104.0(3) . . . . ?
N1 Ru C17 C18 66.8(3) . . . . ?
C20 Ru C17 C18 145.5(3) . . . . ?
C26 Ru C17 C18 -110.5(3) . . . . ?
C25 Ru C17 C18 -140.2(3) . . . . ?
C21 Ru C17 C18 -177.4(3) . . . . ?
C19 Ru C17 C18 117.0(3) . . . . ?
Cl Ru C17 C18 -20.3(3) . . . . ?
C26 C17 C19 C20 0.0(4) . . . . ?
C18 C17 C19 C20 -175.7(3) . . . . ?
Ru C17 C19 C20 -50.9(2) . . . . ?
C26 C17 C19 Ru 50.9(2) . . . . ?
C18 C17 C19 Ru -124.8(3) . . . . ?
C1 Ru C19 C17 -140.1(3) . . . . ?
N1 Ru C19 C17 138.02(17) . . . . ?
C20 Ru C19 C17 -134.1(2) . . . . ?
C26 Ru C19 C17 -29.32(17) . . . . ?
C25 Ru C19 C17 -66.19(17) . . . . ?
C21 Ru C19 C17 -103.96(18) . . . . ?
Cl Ru C19 C17 48.49(18) . . . . ?
C1 Ru C19 C20 -6.0(3) . . . . ?
N1 Ru C19 C20 -87.83(16) . . . . ?
C26 Ru C19 C20 104.83(18) . . . . ?
C25 Ru C19 C20 67.96(17) . . . . ?
C21 Ru C19 C20 30.19(16) . . . . ?
C17 Ru C19 C20 134.1(2) . . . . ?
Cl Ru C19 C20 -177.36(13) . . . . ?
C17 C19 C20 C21 -5.1(4) . . . . ?
Ru C19 C20 C21 -58.1(2) . . . . ?
C17 C19 C20 Ru 53.0(2) . . . . ?
C1 Ru C20 C21 -52.39(19) . . . . ?
N1 Ru C20 C21 -135.28(17) . . . . ?
C26 Ru C20 C21 66.38(17) . . . . ?
C25 Ru C20 C21 29.78(16) . . . . ?
C19 Ru C20 C21 130.3(2) . . . . ?
C17 Ru C20 C21 103.13(18) . . . . ?
Cl Ru C20 C21 135.55(16) . . . . ?
C1 Ru C20 C19 177.29(15) . . . . ?
N1 Ru C20 C19 94.40(16) . . . . ?
C26 Ru C20 C19 -63.94(17) . . . . ?
C25 Ru C20 C19 -100.54(17) . . . . ?
C21 Ru C20 C19 -130.3(2) . . . . ?
C17 Ru C20 C19 -27.18(16) . . . . ?
Cl Ru C20 C19 5.2(3) . . . . ?
C19 C20 C21 C25 5.7(4) . . . . ?
Ru C20 C21 C25 -52.9(2) . . . . ?
C19 C20 C21 C22 -169.9(3) . . . . ?
Ru C20 C21 C22 131.4(3) . . . . ?
C19 C20 C21 Ru 58.6(2) . . . . ?
C1 Ru C21 C20 136.06(17) . . . . ?
N1 Ru C21 C20 52.42(19) . . . . ?
C26 Ru C21 C20 -102.86(18) . . . . ?
C25 Ru C21 C20 -131.4(2) . . . . ?
C19 Ru C21 C20 -30.40(16) . . . . ?
C17 Ru C21 C20 -65.74(17) . . . . ?
Cl Ru C21 C20 -131.33(18) . . . . ?
C1 Ru C21 C25 -92.56(17) . . . . ?
N1 Ru C21 C25 -176.20(15) . . . . ?
C20 Ru C21 C25 131.4(2) . . . . ?
C26 Ru C21 C25 28.52(16) . . . . ?
C19 Ru C21 C25 100.98(18) . . . . ?
C17 Ru C21 C25 65.63(17) . . . . ?
Cl Ru C21 C25 0.1(3) . . . . ?
C1 Ru C21 C22 23.7(3) . . . . ?
N1 Ru C21 C22 -59.9(3) . . . . ?
C20 Ru C21 C22 -112.4(3) . . . . ?
C26 Ru C21 C22 144.8(3) . . . . ?
C25 Ru C21 C22 116.3(3) . . . . ?
C19 Ru C21 C22 -142.8(3) . . . . ?
C17 Ru C21 C22 -178.1(3) . . . . ?
Cl Ru C21 C22 116.3(3) . . . . ?
C20 C21 C22 C24 -154.0(3) . . . . ?
C25 C21 C22 C24 30.5(4) . . . . ?
Ru C21 C22 C24 -63.4(4) . . . . ?
C20 C21 C22 C23 83.0(3) . . . . ?
C25 C21 C22 C23 -92.4(3) . . . . ?
Ru C21 C22 C23 173.6(2) . . . . ?
C20 C21 C25 C26 -1.3(4) . . . . ?
C22 C21 C25 C26 174.2(3) . . . . ?
Ru C21 C25 C26 -54.0(2) . . . . ?
C20 C21 C25 Ru 52.6(2) . . . . ?
C22 C21 C25 Ru -131.8(3) . . . . ?
C1 Ru C25 C26 -136.95(17) . . . . ?
N1 Ru C25 C26 140.9(2) . . . . ?
C20 Ru C25 C26 103.34(19) . . . . ?
C21 Ru C25 C26 132.9(2) . . . . ?
C19 Ru C25 C26 65.48(17) . . . . ?
C17 Ru C25 C26 29.81(16) . . . . ?
Cl Ru C25 C26 -47.04(18) . . . . ?
C1 Ru C25 C21 90.12(17) . . . . ?
N1 Ru C25 C21 8.0(3) . . . . ?
C20 Ru C25 C21 -29.59(16) . . . . ?
C26 Ru C25 C21 -132.9(2) . . . . ?
C19 Ru C25 C21 -67.45(17) . . . . ?
C17 Ru C25 C21 -103.12(18) . . . . ?
Cl Ru C25 C21 -179.98(14) . . . . ?
C21 C25 C26 C17 -3.7(4) . . . . ?
Ru C25 C26 C17 -58.1(2) . . . . ?
C21 C25 C26 Ru 54.3(2) . . . . ?
C19 C17 C26 C25 4.4(4) . . . . ?
C18 C17 C26 C25 -179.7(3) . . . . ?
Ru C17 C26 C25 56.7(2) . . . . ?
C19 C17 C26 Ru -52.3(2) . . . . ?
C18 C17 C26 Ru 123.6(3) . . . . ?
C1 Ru C26 C25 51.8(2) . . . . ?
N1 Ru C26 C25 -137.0(2) . . . . ?
C20 Ru C26 C25 -65.97(17) . . . . ?
C21 Ru C26 C25 -28.95(16) . . . . ?
C19 Ru C26 C25 -102.91(18) . . . . ?
C17 Ru C26 C25 -131.1(2) . . . . ?
Cl Ru C26 C25 139.33(16) . . . . ?
C1 Ru C26 C17 -177.07(16) . . . . ?
N1 Ru C26 C17 -5.9(3) . . . . ?
C20 Ru C26 C17 65.15(17) . . . . ?
C25 Ru C26 C17 131.1(2) . . . . ?
C21 Ru C26 C17 102.18(18) . . . . ?
C19 Ru C26 C17 28.22(16) . . . . ?
Cl Ru C26 C17 -89.55(16) . . . . ?
