#------------------------------------------------------------------------------
#$Date: 2025-12-10 03:01:11 +0100 (Wed 10 de Dec de 2025) $
#$Revision: 304157 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/41/7064172.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_7064172
loop_
_publ_author_name
'Awe, Babatunde'
'Swart, Glendin'
'Erasmus, Elizabeth'
'Landman, Marilé'
'Malan, Frederick Pieter'
_publ_section_title
;
 Unlocking reactivity: synthetic, structural and catalytic exploration of
 ruthenium(II) complexes featuring pdc and NHC ligands
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/D5NJ03988F
_journal_year                    2026
_chemical_formula_moiety         'C26 H24 N4 O4 Ru, C2 H4 Cl2'
_chemical_formula_sum            'C28 H28 Cl2 N4 O4 Ru'
_chemical_formula_weight         656.51
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-11-07
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_audit_update_record
;
2025-11-28 deposited with the CCDC.	2025-12-08 downloaded from the CCDC.
;
_cell_angle_alpha                108.467(2)
_cell_angle_beta                 104.5560(10)
_cell_angle_gamma                107.864(2)
_cell_formula_units_Z            2
_cell_length_a                   8.35780(10)
_cell_length_b                   13.6138(3)
_cell_length_c                   14.4275(2)
_cell_measurement_reflns_used    24195
_cell_measurement_temperature    150.00(2)
_cell_measurement_theta_max      78.8490
_cell_measurement_theta_min      3.4910
_cell_volume                     1367.11(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     97.00 175.00   0.50    0.06    --  110.25  15.00   0.00  156
  2  ω     97.00 175.00   0.50    0.06    --  110.25  15.00-120.00  156
  3  ω     94.00 178.00   0.50    0.06    --  110.25  61.00  60.00  168
  4  ω     97.00 175.00   0.50    0.06    --  110.25  15.00  60.00  156
  5  ω     24.00 119.00   0.50    0.05    --   46.96  77.00 150.00  190
  6  ω     -5.00  29.00   0.50    0.05    --  -46.96  19.00   0.00   68
  7  ω     -5.00  29.00   0.50    0.05    --  -46.96  19.00 -90.00   68
  8  ω     -5.00  29.00   0.50    0.05    --  -46.96  19.00 150.00   68
  9  ω    -27.00  13.00   0.50    0.05    --   46.96 -19.00 150.00   80
 10  ω    -24.00  62.00   0.50    0.05    --   46.96 -57.00  30.00  172
 11  ω    -27.00  13.00   0.50    0.05    --   46.96 -19.00  90.00   80
 12  ω    -27.00  13.00   0.50    0.05    --   46.96 -19.00 -60.00   80
 13  ω     79.00 178.00   0.50    0.06    --  110.25 125.00 -60.00  198
 14  ω     88.00 178.00   0.50    0.06    --  110.25 106.00  68.00  180
 15  ω     38.00 133.00   0.50    0.06    --  110.25 -77.00 -30.00  190
 16  ω     38.00 133.00   0.50    0.06    --  110.25 -77.00-120.00  190
 17  ω     38.00  80.00   0.50    0.06    --  110.25 -61.00-180.00   84
 18  ω     38.00  80.00   0.50    0.06    --  110.25 -61.00 -60.00   84
 19  ω     38.00  80.00   0.50    0.06    --  110.25 -61.00  60.00   84
 20  ω     38.00 106.00   0.50    0.06    --  110.25 -94.00  60.00  136
 21  ω     38.00 111.00   0.50    0.06    --  110.25-125.00  30.00  146
 22  ω     38.00 111.00   0.50    0.06    --  110.25-125.00 -30.00  146
 23  ω     38.00 111.00   0.50    0.06    --  110.25-125.00 -60.00  146
 24  ω     38.00 111.00   0.50    0.06    --  110.25-125.00-120.00  146
 25  ω     38.00 111.00   0.50    0.06    --  110.25-125.00 -90.00  146
 26  ω     38.00 111.00   0.50    0.06    --  110.25-125.00-150.00  146
 27  ω     38.00 111.00   0.50    0.06    --  110.25-125.00-180.00  146
 28  ω     38.00 108.00   0.50    0.06    --  110.25-106.00 -31.00  140
 29  ω      3.00  84.00   0.50    0.05    --   46.96-106.00 -31.00  162
 30  ω     38.00 111.00   0.50    0.06    --  110.25-125.00  60.00  146
 31  ω     38.00 106.00   0.50    0.06    --  110.25 -94.00 120.00  136
 32  ω    -84.00   1.00   0.50    0.05    --  -46.96 106.00  68.00  170
 33  ω   -112.00 -29.00   0.50    0.06    -- -102.00 125.00  90.00  166
 34  ω   -112.00 -29.00   0.50    0.06    -- -102.00 125.00 120.00  166
 35  ω   -107.00 -29.00   0.50    0.06    -- -102.00 106.00  68.00  156
 36  ω   -124.00 -29.00   0.50    0.06    -- -102.00 142.00  -4.00  190
 37  ω   -125.00 -29.00   0.50    0.06    -- -102.00 143.00 -53.10  192
 38  ω   -123.00 -29.00   0.50    0.06    -- -102.00 141.00-100.23  188
 39  ω   -175.00 -84.00   0.50    0.06    -- -102.00-106.00 -31.00  182
 40  ω   -174.00 -88.00   0.50    0.06    -- -102.00 -54.00-101.90  172
 41  ω   -174.00 -87.00   0.50    0.06    -- -102.00 -55.00  72.20  174
 42  ω   -175.00 -85.00   0.50    0.06    -- -102.00 -61.00 141.97  180
 43  ω   -174.00 -88.00   0.50    0.06    -- -102.00 -54.00 176.00  172
 44  ω   -119.00 -74.00   0.50    0.05    --  -46.96-125.00 120.00   90
 45  ω   -174.00 -89.00   0.50    0.06    -- -102.00 -46.00  34.24  170
 46  ω   -174.00 -88.00   0.50    0.06    -- -102.00 -53.00  -3.97  172
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0451997000
_diffrn_orient_matrix_UB_12      -0.0877865000
_diffrn_orient_matrix_UB_13      -0.1119547000
_diffrn_orient_matrix_UB_21      0.0348718000
_diffrn_orient_matrix_UB_22      0.0955712000
_diffrn_orient_matrix_UB_23      -0.0378470000
_diffrn_orient_matrix_UB_31      0.2020254000
_diffrn_orient_matrix_UB_32      0.0213810000
_diffrn_orient_matrix_UB_33      0.0304382000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0554
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.975
_diffrn_reflns_theta_min         3.501
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.791
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52346
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       blade
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.100
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.00125(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0323
_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)+(0.0399P)²+1.7405P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0836
_refine_ls_wR_factor_ref         0.0840
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5571
_reflns_number_total             5752
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03988f2.cif
_cod_data_source_block           exp_193_auto
_cod_original_cell_volume        1367.11(4)
_cod_database_code               7064172
_shelxl_version_number           2013-3
_chemical_oxdiff_formula         'C20 H20 N4 O4 Ru Cl'
_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.
;
_diffrn_oxdiff_digest_frames
;
0115041ea59a0ef09c68171f110d803a2e000356c94
;
_diffrn_oxdiff_digest_hkl
;
01058e6df9f0497760dfca8edcd7aa006c4e58
;
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C28(H28A,H28B), C27(H27A,H27B)
2.b Aromatic/amide H refined with riding coordinates:
 C20(H20), C17(H17), C19(H19), C5(H5), C22(H22), C9(H9), C16(H16), C4(H4),
 C3(H3), C26(H26), C10(H10), C24(H24), C23(H23), C25(H25)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C11(H11A,H11B,H11C)
;
_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 1.897
_oxdiff_exptl_absorpt_empirical_full_min 0.572
loop_
_space_group_symop_operation_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_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 0.05825(2) 0.65865(2) 0.82347(2) 0.01654(8) Uani 1 1 d . . . . .
Cl2 Cl -0.59848(13) 0.75974(8) 0.32030(8) 0.0557(2) Uani 1 1 d . . . . .
Cl1 Cl -0.24020(14) 1.01423(10) 0.44016(10) 0.0692(3) Uani 1 1 d . . . . .
O1 O 0.1682(2) 0.54201(14) 0.84029(13) 0.0200(3) Uani 1 1 d . . . . .
O3 O -0.0925(2) 0.72196(16) 0.73589(15) 0.0248(4) Uani 1 1 d . . . . .
O2 O 0.1586(2) 0.37141(15) 0.75166(15) 0.0260(4) Uani 1 1 d . . . . .
N1 N -0.0469(3) 0.53713(17) 0.67462(16) 0.0183(4) Uani 1 1 d . . . . .
N4 N 0.2938(3) 0.75472(17) 0.80083(16) 0.0194(4) Uani 1 1 d . . . . .
O4 O -0.2661(3) 0.6828(2) 0.57088(18) 0.0428(5) Uani 1 1 d . . . . .
N3 N -0.1047(3) 0.6056(2) 0.96542(17) 0.0246(4) Uani 1 1 d . . . . .
N2 N -0.3312(3) 0.52739(19) 0.81740(18) 0.0236(4) Uani 1 1 d . . . . .
C2 C -0.0147(3) 0.4434(2) 0.65701(19) 0.0201(5) Uani 1 1 d . . . . .
C1 C 0.1122(3) 0.4495(2) 0.75580(19) 0.0192(5) Uani 1 1 d . . . . .
C20 C 0.4409(3) 0.7312(2) 0.8096(2) 0.0207(5) Uani 1 1 d . . . . .
H20 H 0.4370 0.6653 0.8203 0.025 Uiso 1 1 calc R . . . .
C18 C 0.6087(3) 0.8966(2) 0.7897(2) 0.0214(5) Uani 1 1 d . . . . .
C6 C -0.1537(3) 0.5492(2) 0.5964(2) 0.0226(5) Uani 1 1 d . . . . .
C17 C 0.4552(3) 0.9199(2) 0.7791(2) 0.0238(5) Uani 1 1 d . . . . .
H17 H 0.4551 0.9851 0.7680 0.029 Uiso 1 1 calc R . . . .
C14 C 0.1227(4) 0.8098(2) 0.9615(2) 0.0254(5) Uani 1 1 d . . . . .
H14A H 0.209(5) 0.880(3) 0.964(3) 0.031 Uiso 1 1 d R . . . .
H14B H 0.013(5) 0.817(3) 0.969(3) 0.031 Uiso 1 1 d R . . . .
C13 C 0.1914(3) 0.7411(2) 0.99655(18) 0.0238(5) Uani 1 1 d . . . . .
C19 C 0.5973(3) 0.7981(2) 0.8038(2) 0.0229(5) Uani 1 1 d . . . . .
H19 H 0.6965 0.7771 0.8093 0.027 Uiso 1 1 calc R . . . .
C21 C 0.7775(3) 0.9750(2) 0.7899(2) 0.0248(5) Uani 1 1 d . . . . .
C5 C -0.2387(4) 0.4623(3) 0.4952(2) 0.0316(6) Uani 1 1 d . . . . .
H5 H -0.3158 0.4698 0.4396 0.038 Uiso 1 1 calc R . . . .
C22 C 0.7707(4) 1.0429(2) 0.7352(2) 0.0322(6) Uani 1 1 d . . . . .
H22 H 0.6561 1.0368 0.6949 0.039 Uiso 1 1 calc R . . . .
C12 C 0.0857(4) 0.6647(3) 1.0376(2) 0.0274(5) Uani 1 1 d . . . . .
H12A H 0.1358 0.6086 1.0424 0.033 Uiso 1 1 calc R . . . .
H12B H 0.0966 0.7112 1.1092 0.033 Uiso 1 1 calc R . . . .
C8 C -0.1477(3) 0.5858(2) 0.86232(19) 0.0201(5) Uani 1 1 d . . . . .
C9 C -0.4000(4) 0.5122(3) 0.8924(2) 0.0319(6) Uani 1 1 d . . . . .
H9 H -0.5246 0.4740 0.8802 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3030(3) 0.8480(2) 0.7847(2) 0.0231(5) Uani 1 1 d . . . . .
H16 H 0.2000 0.8654 0.7768 0.028 Uiso 1 1 calc R . . . .
C7 C -0.1742(3) 0.6602(2) 0.6348(2) 0.0260(5) Uani 1 1 d . . . . .
C4 C -0.2104(4) 0.3640(3) 0.4757(2) 0.0335(6) Uani 1 1 d . . . . .
H4 H -0.2695 0.3032 0.4066 0.040 Uiso 1 1 calc R . . . .
C3 C -0.0957(4) 0.3539(2) 0.5572(2) 0.0272(5) Uani 1 1 d . . . . .
H3 H -0.0737 0.2873 0.5445 0.033 Uiso 1 1 calc R . . . .
C26 C 0.9470(4) 0.9852(2) 0.8479(3) 0.0323(6) Uani 1 1 d . . . . .
H26 H 0.9542 0.9387 0.8845 0.039 Uiso 1 1 calc R . . . .
C10 C -0.2577(4) 0.5615(3) 0.9854(2) 0.0325(6) Uani 1 1 d . . . . .
H10 H -0.2616 0.5654 1.0516 0.039 Uiso 1 1 calc R . . . .
C15 C 0.3929(4) 0.7723(2) 1.0402(2) 0.0297(6) Uani 1 1 d . . . . .
H15A H 0.4145 0.7042 1.0116 0.044 Uiso 1 1 calc GR . . . .
H15B H 0.4386 0.8027 1.1176 0.044 Uiso 1 1 calc GR . . . .
H15C H 0.4567 0.8303 1.0199 0.044 Uiso 1 1 calc GR . . . .
C11 C -0.4454(3) 0.4881(2) 0.7067(2) 0.0270(5) Uani 1 1 d . . . . .
H11A H -0.4361 0.5542 0.6910 0.041 Uiso 1 1 calc GR . . . .
H11B H -0.5724 0.4440 0.6938 0.041 Uiso 1 1 calc GR . . . .
H11C H -0.4044 0.4399 0.6610 0.041 Uiso 1 1 calc GR . . . .
C24 C 1.0974(4) 1.1296(3) 0.7984(3) 0.0429(8) Uani 1 1 d . . . . .
H24 H 1.2063 1.1825 0.8018 0.051 Uiso 1 1 calc R . . . .
C23 C 0.9300(5) 1.1192(3) 0.7393(3) 0.0409(7) Uani 1 1 d . . . . .
H23 H 0.9238 1.1645 0.7012 0.049 Uiso 1 1 calc R . . . .
C25 C 1.1057(4) 1.0627(3) 0.8527(3) 0.0417(8) Uani 1 1 d . . . . .
H25 H 1.2207 1.0699 0.8935 0.050 Uiso 1 1 calc R . . . .
C28 C -0.4387(5) 0.8235(3) 0.4539(3) 0.0486(8) Uani 1 1 d . . . . .
H28A H -0.4784 0.8735 0.5002 0.058 Uiso 1 1 calc R . . . .
H28B H -0.4369 0.7628 0.4774 0.058 Uiso 1 1 calc R . . . .
C27 C -0.2526(5) 0.8915(4) 0.4658(4) 0.0559(10) Uani 1 1 d . . . . .
H27A H -0.2160 0.8430 0.4160 0.067 Uiso 1 1 calc R . . . .
H27B H -0.1662 0.9170 0.5387 0.067 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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
O1 Ru1 O3 154.22(7) . . ?
O1 Ru1 N4 90.82(7) . . ?
O1 Ru1 C14 119.65(9) . . ?
O1 Ru1 C13 82.57(8) . . ?
O3 Ru1 N4 87.78(7) . . ?
O3 Ru1 C14 86.07(9) . . ?
O3 Ru1 C13 123.20(9) . . ?
N1 Ru1 O1 77.28(7) . . ?
N1 Ru1 O3 77.04(8) . . ?
N1 Ru1 N4 91.74(8) . . ?
N1 Ru1 C14 163.06(10) . . ?
N1 Ru1 C13 159.08(10) . . ?
N1 Ru1 C8 95.35(9) . . ?
N4 Ru1 C13 94.14(9) . . ?
C14 Ru1 N4 88.90(9) . . ?
C14 Ru1 C13 37.37(10) . . ?
C8 Ru1 O1 91.27(8) . . ?
C8 Ru1 O3 93.27(8) . . ?
C8 Ru1 N4 172.89(9) . . ?
C8 Ru1 C14 84.16(10) . . ?
C8 Ru1 C13 79.40(10) . . ?
C1 O1 Ru1 115.99(15) . . ?
C7 O3 Ru1 116.42(16) . . ?
C2 N1 Ru1 118.83(16) . . ?
C6 N1 Ru1 119.31(17) . . ?
C6 N1 C2 121.8(2) . . ?
C20 N4 Ru1 123.43(17) . . ?
C16 N4 Ru1 119.52(16) . . ?
C16 N4 C20 116.9(2) . . ?
C8 N3 C12 119.2(2) . . ?
C8 N3 C10 111.7(2) . . ?
C10 N3 C12 129.1(2) . . ?
C8 N2 C9 110.6(2) . . ?
C8 N2 C11 125.9(2) . . ?
C9 N2 C11 123.5(2) . . ?
N1 C2 C1 112.6(2) . . ?
N1 C2 C3 120.7(2) . . ?
C3 C2 C1 126.6(2) . . ?
O1 C1 C2 115.0(2) . . ?
O2 C1 O1 124.8(2) . . ?
O2 C1 C2 120.2(2) . . ?
N4 C20 H20 118.3 . . ?
N4 C20 C19 123.4(2) . . ?
C19 C20 H20 118.3 . . ?
C17 C18 C21 121.5(2) . . ?
C19 C18 C17 116.7(2) . . ?
C19 C18 C21 121.8(2) . . ?
N1 C6 C5 120.0(3) . . ?
N1 C6 C7 112.7(2) . . ?
C5 C6 C7 127.2(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(2) . . ?
C16 C17 H17 120.0 . . ?
Ru1 C14 H14A 112(2) . . ?
Ru1 C14 H14B 112(2) . . ?
H14A C14 H14B 112(3) . . ?
C13 C14 Ru1 72.40(14) . . ?
C13 C14 H14A 119(2) . . ?
C13 C14 H14B 122(2) . . ?
C14 C13 Ru1 70.23(14) . . ?
C14 C13 C12 120.2(2) . . ?
C14 C13 C15 121.9(3) . . ?
C12 C13 Ru1 107.29(16) . . ?
C15 C13 Ru1 115.23(17) . . ?
C15 C13 C12 112.8(2) . . ?
C20 C19 C18 119.8(2) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C22 C21 C18 121.0(2) . . ?
C26 C21 C18 120.4(2) . . ?
C26 C21 C22 118.5(2) . . ?
C6 C5 H5 120.4 . . ?
C6 C5 C4 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
N3 C12 C13 108.9(2) . . ?
N3 C12 H12A 109.9 . . ?
N3 C12 H12B 109.9 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
N3 C8 Ru1 116.42(17) . . ?
N2 C8 Ru1 138.90(18) . . ?
N2 C8 N3 104.3(2) . . ?
N2 C9 H9 126.4 . . ?
C10 C9 N2 107.2(2) . . ?
C10 C9 H9 126.4 . . ?
N4 C16 C17 123.2(2) . . ?
N4 C16 H16 118.4 . . ?
C17 C16 H16 118.4 . . ?
O3 C7 C6 114.5(2) . . ?
O4 C7 O3 126.1(3) . . ?
O4 C7 C6 119.4(3) . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C3 C4 H4 119.9 . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.6(3) . . ?
C25 C26 H26 119.7 . . ?
N3 C10 H10 126.9 . . ?
C9 C10 N3 106.2(2) . . ?
C9 C10 H10 126.9 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C11 H11A 109.5 . . ?
N2 C11 H11B 109.5 . . ?
N2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C25 C24 C23 119.7(3) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C26 C25 H25 119.8 . . ?
C24 C25 C26 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
Cl2 C28 H28A 109.2 . . ?
Cl2 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
C27 C28 Cl2 112.1(3) . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
Cl1 C27 H27A 109.3 . . ?
Cl1 C27 H27B 109.3 . . ?
C28 C27 Cl1 111.5(3) . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
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 O1 2.1100(17) . ?
Ru1 O3 2.1173(18) . ?
Ru1 N1 2.007(2) . ?
Ru1 N4 2.170(2) . ?
Ru1 C14 2.162(2) . ?
Ru1 C13 2.190(2) . ?
Ru1 C8 2.013(2) . ?
Cl2 C28 1.786(4) . ?
Cl1 C27 1.801(4) . ?
O1 C1 1.292(3) . ?
O3 C7 1.292(3) . ?
O2 C1 1.228(3) . ?
N1 C2 1.343(3) . ?
N1 C6 1.341(3) . ?
N4 C20 1.348(3) . ?
N4 C16 1.345(3) . ?
O4 C7 1.227(3) . ?
N3 C12 1.454(3) . ?
N3 C8 1.353(3) . ?
N3 C10 1.379(3) . ?
N2 C8 1.353(3) . ?
N2 C9 1.388(3) . ?
N2 C11 1.458(3) . ?
C2 C1 1.508(3) . ?
C2 C3 1.382(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.386(3) . ?
C18 C17 1.398(3) . ?
C18 C19 1.397(4) . ?
C18 C21 1.484(3) . ?
C6 C5 1.380(4) . ?
C6 C7 1.516(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.386(4) . ?
C14 H14A 0.99(4) . ?
C14 H14B 0.98(3) . ?
C14 C13 1.394(4) . ?
C13 C12 1.517(4) . ?
C13 C15 1.507(4) . ?
C19 H19 0.9500 . ?
C21 C22 1.397(4) . ?
C21 C26 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.384(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.343(4) . ?
C16 H16 0.9500 . ?
C4 H4 0.9500 . ?
C4 C3 1.391(4) . ?
C3 H3 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.388(4) . ?
C10 H10 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C23 1.381(5) . ?
C24 C25 1.382(5) . ?
C23 H23 0.9500 . ?
C25 H25 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.479(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
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 O1 C1 O2 -178.32(18) . . . . ?
Ru1 O1 C1 C2 3.5(2) . . . . ?
Ru1 O3 C7 O4 -179.2(2) . . . . ?
Ru1 O3 C7 C6 2.3(3) . . . . ?
Ru1 N1 C2 C1 -4.3(3) . . . . ?
Ru1 N1 C2 C3 175.05(18) . . . . ?
Ru1 N1 C6 C5 -174.81(19) . . . . ?
Ru1 N1 C6 C7 1.7(3) . . . . ?
Ru1 N4 C20 C19 -174.49(19) . . . . ?
Ru1 N4 C16 C17 174.0(2) . . . . ?
Ru1 C14 C13 C12 -99.0(2) . . . . ?
Ru1 C14 C13 C15 108.0(2) . . . . ?
Ru1 C13 C12 N3 -31.1(2) . . . . ?
Cl2 C28 C27 Cl1 66.1(4) . . . . ?
N1 C2 C1 O1 0.3(3) . . . . ?
N1 C2 C1 O2 -178.0(2) . . . . ?
N1 C2 C3 C4 0.3(4) . . . . ?
N1 C6 C5 C4 -0.8(4) . . . . ?
N1 C6 C7 O3 -2.6(3) . . . . ?
N1 C6 C7 O4 178.8(2) . . . . ?
N4 C20 C19 C18 1.0(4) . . . . ?
N2 C9 C10 N3 -0.2(3) . . . . ?
C2 N1 C6 C5 2.2(4) . . . . ?
C2 N1 C6 C7 178.7(2) . . . . ?
C1 C2 C3 C4 179.5(2) . . . . ?
C20 N4 C16 C17 -1.3(4) . . . . ?
C18 C17 C16 N4 0.4(4) . . . . ?
C18 C21 C22 C23 177.5(3) . . . . ?
C18 C21 C26 C25 -176.6(3) . . . . ?
C6 N1 C2 C1 178.8(2) . . . . ?
C6 N1 C2 C3 -1.9(4) . . . . ?
C6 C5 C4 C3 -0.8(4) . . . . ?
C17 C18 C19 C20 -1.9(4) . . . . ?
C17 C18 C21 C22 -28.8(4) . . . . ?
C17 C18 C21 C26 148.9(3) . . . . ?
C14 C13 C12 N3 45.6(3) . . . . ?
C19 C18 C17 C16 1.2(4) . . . . ?
C19 C18 C21 C22 153.3(3) . . . . ?
C19 C18 C21 C26 -28.9(4) . . . . ?
C21 C18 C17 C16 -176.7(2) . . . . ?
C21 C18 C19 C20 176.0(2) . . . . ?
C21 C22 C23 C24 -0.6(5) . . . . ?
C21 C26 C25 C24 -1.1(5) . . . . ?
C5 C6 C7 O3 173.6(2) . . . . ?
C5 C6 C7 O4 -5.0(4) . . . . ?
C5 C4 C3 C2 1.0(4) . . . . ?
C22 C21 C26 C25 1.2(4) . . . . ?
C12 N3 C8 Ru1 -7.4(3) . . . . ?
C12 N3 C8 N2 178.2(2) . . . . ?
C12 N3 C10 C9 -178.0(3) . . . . ?
C8 N3 C12 C13 27.0(3) . . . . ?
C8 N3 C10 C9 0.4(3) . . . . ?
C8 N2 C9 C10 -0.1(3) . . . . ?
C9 N2 C8 Ru1 -172.1(2) . . . . ?
C9 N2 C8 N3 0.3(3) . . . . ?
C16 N4 C20 C19 0.6(4) . . . . ?
C7 C6 C5 C4 -176.8(3) . . . . ?
C3 C2 C1 O1 -179.0(2) . . . . ?
C3 C2 C1 O2 2.8(4) . . . . ?
C26 C21 C22 C23 -0.3(4) . . . . ?
C10 N3 C12 C13 -154.6(3) . . . . ?
C10 N3 C8 Ru1 173.97(19) . . . . ?
C10 N3 C8 N2 -0.5(3) . . . . ?
C15 C13 C12 N3 -159.1(2) . . . . ?
C11 N2 C8 Ru1 6.0(4) . . . . ?
C11 N2 C8 N3 178.4(2) . . . . ?
C11 N2 C9 C10 -178.2(3) . . . . ?
C23 C24 C25 C26 0.1(5) . . . . ?
C25 C24 C23 C22 0.7(5) . . . . ?
