#------------------------------------------------------------------------------
#$Date: 2025-12-10 03:01:11 +0100 (Wed 10 de Dec de 2025) $
#$Revision: 304157 $
#$URL: svn://www.crystallography.net/cod/cif/7/06/41/7064170.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_7064170
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         'C19 H21 N5 O4 Ru, 2(H2 O)'
_chemical_formula_sum            'C19 H25 N5 O6 Ru'
_chemical_formula_weight         520.51
_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             2025-11-06
_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                109.197(2)
_cell_angle_beta                 91.635(2)
_cell_angle_gamma                112.158(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2408(2)
_cell_length_b                   10.3384(3)
_cell_length_c                   14.7449(4)
_cell_measurement_reflns_used    16955
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      31.0850
_cell_measurement_theta_min      2.1970
_cell_volume                     1081.91(6)
_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      149.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.827
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  69.00   0.50    1.00    --   -6.10  19.00  60.00  150
  2  ω    -24.00  67.00   0.50    1.00    --   -6.10  66.00 166.00  182
  3  ω     -6.00  69.00   0.50    1.00    --   -6.10  19.00 -60.00  150
  4  ω     -6.00  69.00   0.50    1.00    --   -6.10  19.00-180.00  150
  5  ω    -18.00  38.00   0.50    1.00    --    4.46 -99.00 -60.00  112
  6  ω    -18.00  28.00   0.50    1.00    --    4.46 -99.00  90.00   92
  7  ω    -18.00  27.00   0.50    1.00    --   -6.10 -99.00 120.00   90
  8  ω    -79.00  12.00   0.50    1.00    --   -6.10 -66.00  31.00  182
  9  ω    -18.00  27.00   0.50    1.00    --   -6.10 -99.00   0.00   90
 10  ω    -18.00  27.00   0.50    1.00    --   -6.10 -99.00-120.00   90
;
_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      0.0030856000
_diffrn_orient_matrix_UB_12      -0.0698935000
_diffrn_orient_matrix_UB_13      -0.0058731000
_diffrn_orient_matrix_UB_21      -0.0478053000
_diffrn_orient_matrix_UB_22      -0.0044154000
_diffrn_orient_matrix_UB_23      0.0389162000
_diffrn_orient_matrix_UB_31      -0.0813198000
_diffrn_orient_matrix_UB_32      -0.0378987000
_diffrn_orient_matrix_UB_33      -0.0335716000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.827
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23445
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.827
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.931
_diffrn_reflns_theta_min         2.223
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66036
_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    1.598
_exptl_crystal_description       needle
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.095
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5671
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0322
_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)+(0.0409P)²+0.9049P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5057
_reflns_number_total             5671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5nj03988f2.cif
_cod_data_source_block           ba43_lt2_auto
_cod_original_cell_volume        1081.90(5)
_cod_database_code               7064170
_shelxl_version_number           2013-3
_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.
;
_diffrn_oxdiff_digest_frames
;
01dd2e82534bcdbdc0d2880030fd34bd9f00028ad3a
;
_diffrn_oxdiff_digest_hkl
;
016352e3b980c106342f1a03709bdc9d27bc2d
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C17(H17), C9(H9), C10(H10), C18(H18), C4(H4), C5(H5)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C19(H19A,H19B,H19C)
;
_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 1.631
_oxdiff_exptl_absorpt_empirical_full_min 0.584
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 0.23618(2) 0.37881(2) 0.70055(2) 0.01695(6) Uani 1 1 d . . . . .
H5A H 0.366(6) -0.088(5) 0.776(3) 0.073(13) Uiso 1 1 d . . . . .
O1 O 0.2759(2) 0.17887(17) 0.65507(11) 0.0203(3) Uani 1 1 d . . . . .
O3 O 0.2160(2) 0.56892(18) 0.80550(11) 0.0230(3) Uani 1 1 d . . . . .
H6A H 0.717(4) 0.094(4) 1.004(3) 0.041(9) Uiso 1 1 d . . . . .
O2 O 0.3022(2) 0.00641(18) 0.70605(12) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.2624(2) 0.3460(2) 0.82535(13) 0.0184(3) Uani 1 1 d . . . . .
N4 N 0.5212(2) 0.5058(2) 0.72650(13) 0.0191(3) Uani 1 1 d . . . . .
H6B H 0.604(5) -0.028(4) 0.918(3) 0.047(10) Uiso 1 1 d . . . . .
O4 O 0.2191(3) 0.6747(2) 0.96520(14) 0.0402(5) Uani 1 1 d . . . . .
N2 N -0.1661(2) 0.1917(2) 0.70459(14) 0.0226(4) Uani 1 1 d . . . . .
O5 O 0.4062(3) -0.1338(3) 0.81099(18) 0.0453(5) Uani 1 1 d . . . . .
H5B H 0.313(7) -0.226(6) 0.811(4) 0.112(19) Uiso 1 1 d . . . . .
N5 N 0.7892(2) 0.6888(2) 0.76952(14) 0.0266(4) Uani 1 1 d . . . . .
N3 N -0.0910(2) 0.1820(2) 0.56588(14) 0.0266(4) Uani 1 1 d . . . . .
O6 O 0.7117(4) 0.0093(3) 0.95794(19) 0.0493(5) Uani 1 1 d . . . . .
C8 C -0.0264(3) 0.2485(2) 0.66283(15) 0.0184(4) Uani 1 1 d . . . . .
C1 C 0.2879(3) 0.1267(2) 0.72163(15) 0.0194(4) Uani 1 1 d . . . . .
C2 C 0.2852(3) 0.2228(2) 0.82302(15) 0.0197(4) Uani 1 1 d . . . . .
C13 C 0.2028(3) 0.3361(3) 0.54462(16) 0.0248(5) Uani 1 1 d . . . . .
C6 C 0.2569(3) 0.4467(3) 0.90899(15) 0.0229(4) Uani 1 1 d . . . . .
C16 C 0.6130(3) 0.6528(3) 0.75794(16) 0.0233(4) Uani 1 1 d . . . . .
H16 H 0.5615 0.7238 0.7707 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3009(3) 0.1944(3) 0.90772(17) 0.0271(5) Uani 1 1 d . . . . .
H3 H 0.3174 0.1077 0.9064 0.033 Uiso 1 1 calc R . . . .
C7 C 0.2292(3) 0.5750(3) 0.89470(17) 0.0252(5) Uani 1 1 d . . . . .
C17 C 0.6466(3) 0.4464(3) 0.71781(19) 0.0283(5) Uani 1 1 d . . . . .
H17 H 0.6207 0.3423 0.6965 0.034 Uiso 1 1 calc R . . . .
C11 C -0.1669(3) 0.2318(3) 0.80988(17) 0.0289(5) Uani 1 1 d . . . . .
H11A H -0.1004 0.1872 0.8363 0.043 Uiso 1 1 calc GR . . . .
H11B H -0.2899 0.1937 0.8210 0.043 Uiso 1 1 calc GR . . . .
H11C H -0.1110 0.3413 0.8425 0.043 Uiso 1 1 calc GR . . . .
C9 C -0.3159(3) 0.0903(3) 0.63406(18) 0.0265(5) Uani 1 1 d . . . . .
H9 H -0.4301 0.0356 0.6454 0.032 Uiso 1 1 calc R . . . .
C10 C -0.2683(3) 0.0846(3) 0.54733(18) 0.0315(5) Uani 1 1 d . . . . .
H10 H -0.3420 0.0252 0.4852 0.038 Uiso 1 1 calc R . . . .
C18 C 0.8130(3) 0.5586(3) 0.74419(19) 0.0314(5) Uani 1 1 d . . . . .
H18 H 0.9229 0.5485 0.7448 0.038 Uiso 1 1 calc R . . . .
C4 C 0.2919(4) 0.2962(3) 0.99446(18) 0.0342(6) Uani 1 1 d . . . . .
H4 H 0.3006 0.2786 1.0533 0.041 Uiso 1 1 calc R . . . .
C5 C 0.2703(3) 0.4232(3) 0.99570(17) 0.0311(5) Uani 1 1 d . . . . .
H5 H 0.2648 0.4932 1.0551 0.037 Uiso 1 1 calc R . . . .
C12 C 0.0280(3) 0.2012(3) 0.49552(17) 0.0309(5) Uani 1 1 d . . . . .
H12A H -0.0288 0.2157 0.4418 0.037 Uiso 1 1 calc R . . . .
H12B H 0.0508 0.1099 0.4674 0.037 Uiso 1 1 calc R . . . .
C15 C 0.3570(3) 0.3190(3) 0.49823(17) 0.0305(5) Uani 1 1 d . . . . .
H15A H 0.4667 0.4077 0.5330 0.046 Uiso 1 1 calc GR . . . .
H15B H 0.3370 0.3085 0.4299 0.046 Uiso 1 1 calc GR . . . .
H15C H 0.3680 0.2294 0.5015 0.046 Uiso 1 1 calc GR . . . .
C14 C 0.2019(3) 0.4754(3) 0.59602(18) 0.0279(5) Uani 1 1 d . . . . .
H14A H 0.090(4) 0.484(3) 0.598(2) 0.034 Uiso 1 1 d R . . . .
H14B H 0.306(4) 0.574(3) 0.602(2) 0.034 Uiso 1 1 d R . . . .
C19 C 0.9301(4) 0.8409(3) 0.8058(2) 0.0463(7) Uani 1 1 d . . . . .
H19A H 0.9867 0.8619 0.7516 0.069 Uiso 1 1 calc GR . . . .
H19B H 1.0192 0.8494 0.8554 0.069 Uiso 1 1 calc GR . . . .
H19C H 0.8788 0.9134 0.8346 0.069 Uiso 1 1 calc GR . . . .
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'
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
O1 Ru1 O3 154.62(6) . . ?
O1 Ru1 N4 89.27(6) . . ?
O1 Ru1 C13 83.00(8) . . ?
O1 Ru1 C14 120.17(8) . . ?
O3 Ru1 N4 88.69(6) . . ?
O3 Ru1 C13 122.37(8) . . ?
O3 Ru1 C14 85.14(8) . . ?
N1 Ru1 O1 77.50(7) . . ?
N1 Ru1 O3 77.17(7) . . ?
N1 Ru1 N4 88.90(7) . . ?
N1 Ru1 C8 94.73(8) . . ?
N1 Ru1 C13 160.16(9) . . ?
N1 Ru1 C14 162.31(9) . . ?
N4 Ru1 C13 94.53(8) . . ?
C8 Ru1 O1 87.06(7) . . ?
C8 Ru1 O3 96.57(7) . . ?
C8 Ru1 N4 174.16(7) . . ?
C8 Ru1 C13 80.52(8) . . ?
C8 Ru1 C14 87.43(9) . . ?
C14 Ru1 N4 90.50(8) . . ?
C14 Ru1 C13 37.42(10) . . ?
C1 O1 Ru1 115.71(13) . . ?
C7 O3 Ru1 115.34(14) . . ?
C2 N1 Ru1 118.79(14) . . ?
C6 N1 Ru1 119.44(16) . . ?
C6 N1 C2 121.77(19) . . ?
C16 N4 Ru1 128.99(15) . . ?
C16 N4 C17 105.34(19) . . ?
C17 N4 Ru1 125.59(15) . . ?
C8 N2 C11 126.03(18) . . ?
C8 N2 C9 110.81(19) . . ?
C9 N2 C11 123.13(19) . . ?
H5A O5 H5B 113(4) . . ?
C16 N5 C18 107.94(19) . . ?
C16 N5 C19 126.0(2) . . ?
C18 N5 C19 126.1(2) . . ?
C8 N3 C10 111.33(19) . . ?
C8 N3 C12 120.52(18) . . ?
C10 N3 C12 127.6(2) . . ?
H6A O6 H6B 104(3) . . ?
N2 C8 Ru1 139.45(16) . . ?
N2 C8 N3 104.43(17) . . ?
N3 C8 Ru1 115.80(15) . . ?
O1 C1 C2 115.42(19) . . ?
O2 C1 O1 123.8(2) . . ?
O2 C1 C2 120.79(19) . . ?
N1 C2 C1 112.43(18) . . ?
N1 C2 C3 120.7(2) . . ?
C3 C2 C1 126.9(2) . . ?
C12 C13 Ru1 108.15(14) . . ?
C15 C13 Ru1 114.13(16) . . ?
C15 C13 C12 112.5(2) . . ?
C14 C13 Ru1 70.30(13) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 C15 122.8(2) . . ?
N1 C6 C7 112.90(19) . . ?
N1 C6 C5 120.0(2) . . ?
C5 C6 C7 127.1(2) . . ?
N4 C16 N5 111.1(2) . . ?
N4 C16 H16 124.5 . . ?
N5 C16 H16 124.5 . . ?
C2 C3 H3 120.9 . . ?
C2 C3 C4 118.1(2) . . ?
C4 C3 H3 120.9 . . ?
O3 C7 C6 115.14(19) . . ?
O4 C7 O3 125.0(2) . . ?
O4 C7 C6 119.9(2) . . ?
N4 C17 H17 125.0 . . ?
C18 C17 N4 110.0(2) . . ?
C18 C17 H17 125.0 . . ?
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 . . ?
N2 C9 H9 126.6 . . ?
C10 C9 N2 106.9(2) . . ?
C10 C9 H9 126.6 . . ?
N3 C10 H10 126.7 . . ?
C9 C10 N3 106.5(2) . . ?
C9 C10 H10 126.7 . . ?
N5 C18 H18 127.2 . . ?
C17 C18 N5 105.6(2) . . ?
C17 C18 H18 127.2 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(2) . . ?
C5 C4 H4 119.8 . . ?
C6 C5 H5 120.5 . . ?
C4 C5 C6 119.0(2) . . ?
C4 C5 H5 120.5 . . ?
N3 C12 C13 110.25(19) . . ?
N3 C12 H12A 109.6 . . ?
N3 C12 H12B 109.6 . . ?
C13 C12 H12A 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
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 . . ?
Ru1 C14 H14A 108.5(18) . . ?
Ru1 C14 H14B 115.2(17) . . ?
C13 C14 Ru1 72.28(13) . . ?
C13 C14 H14A 118.5(18) . . ?
C13 C14 H14B 121.9(17) . . ?
H14A C14 H14B 113(2) . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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 O1 2.1075(15) . ?
Ru1 O3 2.1324(16) . ?
Ru1 N1 1.9977(18) . ?
Ru1 N4 2.1630(17) . ?
Ru1 C8 2.012(2) . ?
Ru1 C13 2.182(2) . ?
Ru1 C14 2.157(2) . ?
O1 C1 1.283(3) . ?
O3 C7 1.296(3) . ?
O2 C1 1.240(3) . ?
N1 C2 1.346(3) . ?
N1 C6 1.342(3) . ?
N4 C16 1.322(3) . ?
N4 C17 1.378(3) . ?
O4 C7 1.231(3) . ?
N2 C8 1.348(3) . ?
N2 C11 1.470(3) . ?
N2 C9 1.392(3) . ?
O5 H5A 0.94(5) . ?
O5 H5B 0.97(6) . ?
N5 C16 1.346(3) . ?
N5 C18 1.365(3) . ?
N5 C19 1.463(3) . ?
N3 C8 1.354(3) . ?
N3 C10 1.382(3) . ?
N3 C12 1.457(3) . ?
O6 H6A 0.90(4) . ?
O6 H6B 0.92(4) . ?
C1 C2 1.505(3) . ?
C2 C3 1.387(3) . ?
C13 C12 1.518(3) . ?
C13 C15 1.501(3) . ?
C13 C14 1.392(4) . ?
C6 C7 1.505(3) . ?
C6 C5 1.386(3) . ?
C16 H16 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.389(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.337(4) . ?
C10 H10 0.9500 . ?
C18 H18 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.96(3) . ?
C14 H14B 1.03(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 176.18(16) . . . . ?
Ru1 O1 C1 C2 -4.4(2) . . . . ?
Ru1 O3 C7 O4 -179.2(2) . . . . ?
Ru1 O3 C7 C6 0.1(2) . . . . ?
Ru1 N1 C2 C1 0.3(2) . . . . ?
Ru1 N1 C2 C3 -178.88(16) . . . . ?
Ru1 N1 C6 C7 0.4(2) . . . . ?
Ru1 N1 C6 C5 178.31(17) . . . . ?
Ru1 N4 C16 N5 176.79(14) . . . . ?
Ru1 N4 C17 C18 -176.99(16) . . . . ?
Ru1 C13 C12 N3 23.0(3) . . . . ?
O1 C1 C2 N1 2.8(3) . . . . ?
O1 C1 C2 C3 -178.1(2) . . . . ?
O2 C1 C2 N1 -177.74(18) . . . . ?
O2 C1 C2 C3 1.3(3) . . . . ?
N1 C2 C3 C4 0.2(3) . . . . ?
N1 C6 C7 O3 -0.3(3) . . . . ?
N1 C6 C7 O4 179.0(2) . . . . ?
N1 C6 C5 C4 0.9(4) . . . . ?
N4 C17 C18 N5 0.1(3) . . . . ?
N2 C9 C10 N3 0.0(3) . . . . ?
C8 N2 C9 C10 -0.2(3) . . . . ?
C8 N3 C10 C9 0.2(3) . . . . ?
C8 N3 C12 C13 -18.2(3) . . . . ?
C1 C2 C3 C4 -178.8(2) . . . . ?
C2 N1 C6 C7 -179.61(18) . . . . ?
C2 N1 C6 C5 -1.7(3) . . . . ?
C2 C3 C4 C5 -0.9(4) . . . . ?
C6 N1 C2 C1 -179.75(18) . . . . ?
C6 N1 C2 C3 1.1(3) . . . . ?
C16 N4 C17 C18 0.0(3) . . . . ?
C16 N5 C18 C17 -0.1(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C7 C6 C5 C4 178.5(2) . . . . ?
C17 N4 C16 N5 0.0(3) . . . . ?
C11 N2 C8 Ru1 9.2(4) . . . . ?
C11 N2 C8 N3 -178.0(2) . . . . ?
C11 N2 C9 C10 178.2(2) . . . . ?
C9 N2 C8 Ru1 -172.5(2) . . . . ?
C9 N2 C8 N3 0.3(3) . . . . ?
C10 N3 C8 Ru1 174.50(17) . . . . ?
C10 N3 C8 N2 -0.3(3) . . . . ?
C10 N3 C12 C13 171.3(2) . . . . ?
C18 N5 C16 N4 0.1(3) . . . . ?
C5 C6 C7 O3 -178.1(2) . . . . ?
C5 C6 C7 O4 1.3(4) . . . . ?
C12 N3 C8 Ru1 2.6(3) . . . . ?
C12 N3 C8 N2 -172.2(2) . . . . ?
C12 N3 C10 C9 171.4(2) . . . . ?
C12 C13 C14 Ru1 100.18(19) . . . . ?
C15 C13 C12 N3 150.0(2) . . . . ?
C15 C13 C14 Ru1 -106.6(2) . . . . ?
C14 C13 C12 N3 -54.2(3) . . . . ?
C19 N5 C16 N4 -178.2(2) . . . . ?
C19 N5 C18 C17 178.2(3) . . . . ?
