#------------------------------------------------------------------------------
#$Date: 2024-08-01 04:25:47 +0300 (Thu, 01 Aug 2024) $
#$Revision: 293615 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/91/7249165.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_7249165
loop_
_publ_author_name
'Romero-Soto, Christian A.'
'Iglesias, Ana L.'
'Velázquez-Ham, Amor F.'
'Camarena-Díaz, Juan P.'
'Correa-Ayala, Erick'
'Gomez-Lopez, Jessica L.'
'Chávez, Daniel'
'Ochoa-Terán, Adrián'
'Aguirre, Gerardo'
'Rheingold, Arnold L.'
'Grotjahn, Douglas B.'
'Parra-Hake, Miguel'
'Miranda-Soto, Valentín'
_publ_section_title
;
 Ruthenium complexes with triazenide ligands bearing an N-heterocyclic
 moiety, and their catalytic properties in the reduction of nitroarenes
;
_journal_issue                   33
_journal_name_full               'RSC Advances'
_journal_page_first              24019
_journal_page_last               24030
_journal_paper_doi               10.1039/D4RA04813J
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C25 H24 Cl2 N4 Ru'
_chemical_formula_sum            'C25 H24 Cl2 N4 Ru'
_chemical_formula_weight         552.45
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-01-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2023-07-24 deposited with the CCDC.	2024-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                102.034(6)
_cell_angle_beta                 100.332(7)
_cell_angle_gamma                94.941(7)
_cell_formula_units_Z            4
_cell_length_a                   9.8885(8)
_cell_length_b                   14.1476(11)
_cell_length_c                   17.6592(11)
_cell_measurement_reflns_used    6898
_cell_measurement_temperature    294.7(7)
_cell_measurement_theta_max      23.8530
_cell_measurement_theta_min      3.5350
_cell_volume                     2357.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.119a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.7(7)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1970
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.872
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  31.00   1.00   94.97    --  -10.19 -99.00 -30.00   46
  2  ω    -43.00  21.00   1.00   94.97    --  -10.19  77.00  30.00   64
  3  ω    -14.00  85.00   1.00   94.97    --   10.98  38.00 -90.00   99
  4  ω    -29.00  48.00   1.00   94.97    --   10.98 -90.00 123.00   77
  5  ω    -14.00  85.00   1.00   94.97    --   10.98  38.00  30.00   99
  6  ω    -63.00  36.00   1.00   94.97    --   10.98 -38.00  90.00   99
  7  ω    -84.00  14.00   1.00   94.97    --  -10.19 -38.00  60.00   98
  8  ω    -43.00  21.00   1.00   94.97    --  -10.19  77.00 -30.00   64
  9  ω    -15.00  52.00   1.00   94.97    --   10.98 -99.00-150.00   67
 10  ω    -14.00  11.00   1.00   94.97    --   10.98  38.00 120.00   25
 11  ω    -42.00  44.00   1.00   94.97    --   10.98 -77.00 -90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0295853000
_diffrn_orient_matrix_UB_12      -0.0065044000
_diffrn_orient_matrix_UB_13      0.0379456000
_diffrn_orient_matrix_UB_21      0.0597947000
_diffrn_orient_matrix_UB_22      0.0320566000
_diffrn_orient_matrix_UB_23      0.0008813000
_diffrn_orient_matrix_UB_31      -0.0308951000
_diffrn_orient_matrix_UB_32      0.0400239000
_diffrn_orient_matrix_UB_33      0.0178351000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1741
_diffrn_reflns_av_unetI/netI     0.1640
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51887
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.670
_diffrn_reflns_theta_min         3.352
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.119a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_description       plate
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.685
_refine_diff_density_min         -1.340
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         11636
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.0923
_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)+(0.0902P)²+2.2090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1928
_refine_ls_wR_factor_ref         0.2474
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5698
_reflns_number_total             11636
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra04813j2.cif
_cod_data_source_block           ana173
_cod_database_code               7249165
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHClNRu
_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.
;
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22), C47(H47)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C39(H39), C40(H40),
 C42(H42), C43(H43), C45(H45), C46(H46)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_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 2.672
_oxdiff_exptl_absorpt_empirical_full_min 0.372
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 0.66548(6) 0.32482(4) 0.68380(4) 0.0433(2) Uani 1 1 d . . . . .
Cl1 Cl 0.8049(2) 0.47791(14) 0.70032(12) 0.0536(5) Uani 1 1 d . . . . .
Cl2 Cl 1.1400(5) 0.0517(3) 0.3502(2) 0.1437(16) Uani 1 1 d . . . . .
N1 N 0.5441(6) 0.3564(4) 0.5833(4) 0.0433(14) Uani 1 1 d . . . . .
N2 N 0.7074(7) 0.2772(5) 0.5206(4) 0.0527(17) Uani 1 1 d . . . . .
N3 N 0.7630(7) 0.2744(4) 0.5927(4) 0.0516(17) Uani 1 1 d . . . . .
N4 N 0.8762(7) 0.2381(5) 0.6081(4) 0.0579(18) Uani 1 1 d . . . . .
C1 C 0.5886(8) 0.3204(6) 0.5177(5) 0.0504(19) Uani 1 1 d . . . . .
C2 C 0.5212(9) 0.3301(6) 0.4427(5) 0.057(2) Uani 1 1 d . . . . .
H2 H 0.554864 0.303984 0.397969 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4078(9) 0.3771(6) 0.4357(5) 0.058(2) Uani 1 1 d . . . . .
H3 H 0.363289 0.383257 0.386247 0.069 Uiso 1 1 calc R U . . .
C4 C 0.3579(9) 0.4165(5) 0.5031(5) 0.0505(19) Uani 1 1 d . . . . .
C5 C 0.4269(8) 0.4054(5) 0.5765(5) 0.0491(19) Uani 1 1 d . . . . .
C6 C 0.3771(9) 0.4460(6) 0.6436(5) 0.053(2) Uani 1 1 d . . . . .
H6 H 0.422353 0.441422 0.693393 0.063 Uiso 1 1 calc R U . . .
C7 C 0.2603(9) 0.4928(6) 0.6355(5) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.226860 0.518548 0.680382 0.067 Uiso 1 1 calc R U . . .
C8 C 0.1920(9) 0.5025(6) 0.5631(6) 0.063(2) Uani 1 1 d . . . . .
H8 H 0.113595 0.534498 0.559160 0.076 Uiso 1 1 calc R U . . .
C9 C 0.2401(9) 0.4652(6) 0.4978(5) 0.061(2) Uani 1 1 d . . . . .
H9 H 0.194515 0.471872 0.448749 0.074 Uiso 1 1 calc R U . . .
C10 C 0.9334(9) 0.1958(6) 0.5411(5) 0.054(2) Uani 1 1 d . . . . .
C11 C 1.0574(12) 0.2379(8) 0.5328(8) 0.102(4) Uani 1 1 d . . . . .
H11 H 1.100605 0.295857 0.567468 0.123 Uiso 1 1 calc R U . . .
C12 C 1.1195(14) 0.1929(10) 0.4715(9) 0.125(5) Uani 1 1 d . . . . .
H12 H 1.201811 0.222563 0.463562 0.150 Uiso 1 1 calc R U . . .
C13 C 1.0595(13) 0.1072(8) 0.4245(7) 0.086(3) Uani 1 1 d . . . . .
C14 C 0.9406(11) 0.0656(7) 0.4341(6) 0.074(3) Uani 1 1 d . . . . .
H14 H 0.901114 0.005660 0.401151 0.089 Uiso 1 1 calc R U . . .
C15 C 0.8760(10) 0.1080(6) 0.4903(5) 0.068(3) Uani 1 1 d . . . . .
H15 H 0.791527 0.077877 0.495040 0.081 Uiso 1 1 calc R U . . .
C16 C 0.5676(9) 0.1847(6) 0.6944(5) 0.058(2) Uani 1 1 d . . . . .
C17 C 0.7101(9) 0.1979(6) 0.7299(5) 0.058(2) Uani 1 1 d . . . . .
H17 H 0.765494 0.150971 0.713521 0.069 Uiso 1 1 calc R U . . .
C18 C 0.7690(9) 0.2808(7) 0.7895(5) 0.058(2) Uani 1 1 d . . . . .
H18 H 0.863348 0.288561 0.811156 0.069 Uiso 1 1 calc R U . . .
C19 C 0.6893(11) 0.3509(6) 0.8164(5) 0.059(2) Uani 1 1 d . . . . .
C20 C 0.5483(10) 0.3396(6) 0.7819(5) 0.060(2) Uani 1 1 d . . . . .
H20 H 0.492843 0.385864 0.799519 0.072 Uiso 1 1 calc R U . . .
C21 C 0.4903(9) 0.2574(7) 0.7201(6) 0.060(2) Uani 1 1 d . . . . .
H21 H 0.397419 0.252183 0.696092 0.072 Uiso 1 1 calc R U . . .
C22 C 0.5115(14) 0.0943(7) 0.6271(7) 0.094(4) Uani 1 1 d . . . . .
H22 H 0.590210 0.079801 0.601925 0.113 Uiso 1 1 calc R U . . .
C23 C 0.405(2) 0.1065(11) 0.5653(9) 0.177(8) Uani 1 1 d . . . . .
H23A H 0.319645 0.109336 0.583405 0.265 Uiso 1 1 calc R U . . .
H23B H 0.395003 0.052416 0.520696 0.265 Uiso 1 1 calc R U . . .
H23C H 0.430022 0.165872 0.549963 0.265 Uiso 1 1 calc R U . . .
C24 C 0.4816(13) 0.0074(7) 0.6636(7) 0.096(4) Uani 1 1 d . . . . .
H24A H 0.564834 -0.002079 0.696928 0.144 Uiso 1 1 calc R U . . .
H24B H 0.449465 -0.050120 0.622190 0.144 Uiso 1 1 calc R U . . .
H24C H 0.411655 0.020061 0.694373 0.144 Uiso 1 1 calc R U . . .
C25 C 0.7554(14) 0.4414(7) 0.8805(5) 0.093(4) Uani 1 1 d . . . . .
H25A H 0.849338 0.457962 0.876043 0.140 Uiso 1 1 calc R U . . .
H25B H 0.754339 0.428234 0.931625 0.140 Uiso 1 1 calc R U . . .
H25C H 0.703952 0.494724 0.874229 0.140 Uiso 1 1 calc R U . . .
Ru2 Ru 0.24028(7) 0.73450(5) 0.88154(5) 0.0562(2) Uani 1 1 d . . . . .
Cl3 Cl 0.3552(2) 0.74764(17) 1.01517(14) 0.0680(6) Uani 1 1 d . . . . .
Cl4 Cl 0.2454(4) 0.1093(2) 0.8039(3) 0.1285(14) Uani 1 1 d . . . . .
N5 N 0.4370(7) 0.7388(4) 0.8556(4) 0.0517(16) Uani 1 1 d . . . . .
N6 N 0.3905(7) 0.5687(5) 0.8342(4) 0.0522(17) Uani 1 1 d . . . . .
N7 N 0.2783(7) 0.5936(5) 0.8634(4) 0.0547(17) Uani 1 1 d . . . . .
N8 N 0.1902(7) 0.5283(5) 0.8734(5) 0.067(2) Uani 1 1 d . . . . .
C26 C 0.4674(8) 0.6496(6) 0.8298(5) 0.0473(19) Uani 1 1 d . . . . .
C27 C 0.5879(9) 0.6355(7) 0.7947(5) 0.062(2) Uani 1 1 d . . . . .
H27 H 0.609393 0.573222 0.776252 0.074 Uiso 1 1 calc R U . . .
C28 C 0.6673(9) 0.7142(7) 0.7896(6) 0.068(3) Uani 1 1 d . . . . .
H28 H 0.741135 0.705621 0.763872 0.081 Uiso 1 1 calc R U . . .
C29 C 0.6439(9) 0.8089(7) 0.8215(6) 0.065(2) Uani 1 1 d . . . . .
C30 C 0.7315(11) 0.8931(8) 0.8216(6) 0.076(3) Uani 1 1 d . . . . .
H30 H 0.807588 0.886613 0.797591 0.091 Uiso 1 1 calc R U . . .
C31 C 0.7071(14) 0.9826(9) 0.8559(7) 0.098(4) Uani 1 1 d . . . . .
H31 H 0.764419 1.037142 0.853636 0.117 Uiso 1 1 calc R U . . .
C32 C 0.5980(13) 0.9940(7) 0.8942(7) 0.087(3) Uani 1 1 d . . . . .
H32 H 0.583422 1.055824 0.919198 0.105 Uiso 1 1 calc R U . . .
C33 C 0.5097(10) 0.9126(6) 0.8954(6) 0.068(3) Uani 1 1 d . . . . .
H33 H 0.437094 0.920288 0.922241 0.082 Uiso 1 1 calc R U . . .
C34 C 0.5287(9) 0.8194(6) 0.8569(5) 0.061(2) Uani 1 1 d . . . . .
C35 C 0.2163(8) 0.4286(6) 0.8539(6) 0.054(2) Uani 1 1 d . . . . .
C36 C 0.1328(9) 0.3677(6) 0.7889(5) 0.060(2) Uani 1 1 d . . . . .
H36 H 0.069531 0.392364 0.754874 0.072 Uiso 1 1 calc R U . . .
C37 C 0.1432(10) 0.2691(6) 0.7744(6) 0.066(2) Uani 1 1 d . . . . .
H37 H 0.087692 0.226823 0.730208 0.079 Uiso 1 1 calc R U . . .
C38 C 0.2353(11) 0.2346(6) 0.8253(7) 0.069(3) Uani 1 1 d . . . . .
C39 C 0.3162(10) 0.2924(7) 0.8902(6) 0.066(2) Uani 1 1 d . . . . .
H39 H 0.377671 0.266680 0.924386 0.079 Uiso 1 1 calc R U . . .
C40 C 0.3065(9) 0.3918(7) 0.9053(6) 0.067(2) Uani 1 1 d . . . . .
H40 H 0.361145 0.433257 0.950280 0.080 Uiso 1 1 calc R U . . .
C41 C 0.0512(9) 0.7814(8) 0.9175(7) 0.072(3) Uani 1 1 d . . . . .
C42 C 0.1327(10) 0.8627(6) 0.9089(6) 0.066(3) Uani 1 1 d . . . . .
H42 H 0.159357 0.917220 0.950632 0.079 Uiso 1 1 calc R U . . .
C43 C 0.1731(11) 0.8612(7) 0.8381(7) 0.084(3) Uani 1 1 d . . . . .
H43 H 0.222787 0.917336 0.832441 0.100 Uiso 1 1 calc R U . . .
C44 C 0.1429(12) 0.7774(8) 0.7718(7) 0.081(3) Uani 1 1 d . . . . .
C45 C 0.0651(11) 0.7012(9) 0.7833(7) 0.086(3) Uani 1 1 d . . . . .
H45 H 0.041950 0.646307 0.741823 0.104 Uiso 1 1 calc R U . . .
C46 C 0.0162(9) 0.6968(7) 0.8511(7) 0.071(3) Uani 1 1 d . . . . .
H46 H -0.037879 0.641217 0.854350 0.085 Uiso 1 1 calc R U . . .
C47 C 0.0158(11) 0.7853(8) 0.9954(8) 0.086(3) Uani 1 1 d . . . . .
H47 H 0.100971 0.809458 1.035372 0.103 Uiso 1 1 calc R U . . .
C48 C -0.0358(14) 0.6859(11) 1.0047(8) 0.124(5) Uani 1 1 d . . . . .
H48A H -0.124302 0.663005 0.970098 0.186 Uiso 1 1 calc R U . . .
H48B H -0.044949 0.689770 1.058469 0.186 Uiso 1 1 calc R U . . .
H48C H 0.029021 0.641417 0.991575 0.186 Uiso 1 1 calc R U . . .
C49 C -0.0868(15) 0.8561(10) 1.0107(8) 0.122(5) Uani 1 1 d . . . . .
H49A H -0.050372 0.918939 1.005300 0.183 Uiso 1 1 calc R U . . .
H49B H -0.102971 0.861022 1.063277 0.183 Uiso 1 1 calc R U . . .
H49C H -0.172409 0.833455 0.973193 0.183 Uiso 1 1 calc R U . . .
C50 C 0.2064(14) 0.7783(10) 0.6981(6) 0.117(5) Uani 1 1 d . . . . .
H50A H 0.242492 0.843856 0.699149 0.175 Uiso 1 1 calc R U . . .
H50B H 0.136218 0.753349 0.651215 0.175 Uiso 1 1 calc R U . . .
H50C H 0.279981 0.738233 0.698165 0.175 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'
N N 0.0061 0.0033 '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
N1 Ru1 Cl1 87.28(17) . . ?
N1 Ru1 C16 105.6(3) . . ?
N1 Ru1 C17 138.1(3) . . ?
N1 Ru1 C18 173.0(3) . . ?
N1 Ru1 C19 141.9(3) . . ?
N1 Ru1 C20 109.9(3) . . ?
N1 Ru1 C21 94.3(3) . . ?
N3 Ru1 Cl1 86.07(19) . . ?
N3 Ru1 N1 75.1(2) . . ?
N3 Ru1 C16 98.5(3) . . ?
N3 Ru1 C17 89.0(3) . . ?
N3 Ru1 C18 108.2(3) . . ?
N3 Ru1 C19 142.5(3) . . ?
N3 Ru1 C20 165.5(3) . . ?
N3 Ru1 C21 130.4(3) . . ?
C16 Ru1 Cl1 167.0(2) . . ?
C16 Ru1 C18 68.0(3) . . ?
C16 Ru1 C19 79.5(3) . . ?
C16 Ru1 C20 67.1(3) . . ?
C17 Ru1 Cl1 130.8(3) . . ?
C17 Ru1 C16 37.9(3) . . ?
C17 Ru1 C18 37.5(3) . . ?
C17 Ru1 C19 66.4(3) . . ?
C17 Ru1 C20 78.3(3) . . ?
C18 Ru1 Cl1 99.1(2) . . ?
C18 Ru1 C19 36.1(3) . . ?
C18 Ru1 C20 65.3(3) . . ?
C19 Ru1 Cl1 89.5(2) . . ?
C20 Ru1 Cl1 107.5(3) . . ?
C20 Ru1 C19 36.3(3) . . ?
C21 Ru1 Cl1 142.6(3) . . ?
C21 Ru1 C16 37.0(3) . . ?
C21 Ru1 C17 66.9(3) . . ?
C21 Ru1 C18 78.8(3) . . ?
C21 Ru1 C19 66.7(4) . . ?
C21 Ru1 C20 37.4(3) . . ?
C1 N1 Ru1 111.8(5) . . ?
C1 N1 C5 118.1(6) . . ?
C5 N1 Ru1 130.1(5) . . ?
N3 N2 C1 111.6(6) . . ?
N2 N3 Ru1 120.0(5) . . ?
N4 N3 Ru1 118.8(5) . . ?
N4 N3 N2 121.2(7) . . ?
N3 N4 C10 116.4(7) . . ?
N1 C1 N2 121.2(7) . . ?
N1 C1 C2 122.0(7) . . ?
N2 C1 C2 116.7(7) . . ?
C3 C2 C1 120.2(8) . . ?
C2 C3 C4 119.7(8) . . ?
C3 C4 C5 118.7(7) . . ?
C3 C4 C9 121.2(8) . . ?
C5 C4 C9 120.1(8) . . ?
C4 C5 N1 121.3(7) . . ?
C6 C5 N1 120.5(7) . . ?
C6 C5 C4 118.2(7) . . ?
C7 C6 C5 119.5(8) . . ?
C8 C7 C6 122.0(8) . . ?
C9 C8 C7 119.2(8) . . ?
C8 C9 C4 120.8(8) . . ?
C11 C10 N4 118.9(8) . . ?
C11 C10 C15 118.3(8) . . ?
C15 C10 N4 122.4(8) . . ?
C10 C11 C12 119.3(10) . . ?
C13 C12 C11 119.7(10) . . ?
C12 C13 Cl2 118.8(9) . . ?
C14 C13 Cl2 120.5(10) . . ?
C14 C13 C12 120.7(10) . . ?
C13 C14 C15 121.3(10) . . ?
C14 C15 C10 120.7(9) . . ?
C17 C16 Ru1 70.2(5) . . ?
C17 C16 C22 118.1(9) . . ?
C21 C16 Ru1 70.6(5) . . ?
C21 C16 C17 117.1(8) . . ?
C21 C16 C22 124.6(9) . . ?
C22 C16 Ru1 126.9(6) . . ?
C16 C17 Ru1 71.9(5) . . ?
C18 C17 Ru1 72.4(5) . . ?
C18 C17 C16 121.0(8) . . ?
C17 C18 Ru1 70.1(5) . . ?
C19 C18 Ru1 74.4(5) . . ?
C19 C18 C17 121.0(8) . . ?
C18 C19 Ru1 69.5(5) . . ?
C18 C19 C20 118.9(8) . . ?
C18 C19 C25 120.4(10) . . ?
C20 C19 Ru1 71.0(5) . . ?
C20 C19 C25 120.7(9) . . ?
C25 C19 Ru1 129.6(6) . . ?
C19 C20 Ru1 72.8(5) . . ?
C19 C20 C21 119.8(7) . . ?
C21 C20 Ru1 68.6(4) . . ?
C16 C21 Ru1 72.4(5) . . ?
C16 C21 C20 122.0(8) . . ?
C20 C21 Ru1 74.0(5) . . ?
C23 C22 C16 116.4(11) . . ?
C23 C22 C24 115.9(11) . . ?
C24 C22 C16 108.5(9) . . ?
N5 Ru2 Cl3 85.81(19) . . ?
N5 Ru2 C41 161.3(3) . . ?
N5 Ru2 C42 124.3(3) . . ?
N5 Ru2 C43 99.2(4) . . ?
N5 Ru2 C44 94.5(4) . . ?
N5 Ru2 C45 117.6(4) . . ?
N5 Ru2 C46 153.3(4) . . ?
N7 Ru2 Cl3 85.4(2) . . ?
N7 Ru2 N5 75.7(3) . . ?
N7 Ru2 C41 122.8(4) . . ?
N7 Ru2 C42 160.0(3) . . ?
N7 Ru2 C43 151.8(4) . . ?
N7 Ru2 C44 113.8(4) . . ?
N7 Ru2 C45 92.3(4) . . ?
N7 Ru2 C46 94.0(3) . . ?
C41 Ru2 Cl3 92.5(3) . . ?
C41 Ru2 C42 37.2(3) . . ?
C41 Ru2 C43 66.1(4) . . ?
C41 Ru2 C44 80.9(4) . . ?
C42 Ru2 Cl3 94.9(3) . . ?
C42 Ru2 C43 36.5(4) . . ?
C42 Ru2 C44 68.7(4) . . ?
C43 Ru2 Cl3 122.3(3) . . ?
C43 Ru2 C44 38.2(4) . . ?
C44 Ru2 Cl3 160.3(3) . . ?
C45 Ru2 Cl3 155.2(4) . . ?
C45 Ru2 C41 68.1(4) . . ?
C45 Ru2 C42 79.1(4) . . ?
C45 Ru2 C43 65.1(4) . . ?
C45 Ru2 C44 35.5(4) . . ?
C45 Ru2 C46 37.1(4) . . ?
C46 Ru2 Cl3 118.3(3) . . ?
C46 Ru2 C41 39.0(4) . . ?
C46 Ru2 C42 68.2(3) . . ?
C46 Ru2 C43 78.1(4) . . ?
C46 Ru2 C44 66.8(4) . . ?
C26 N5 Ru2 111.1(5) . . ?
C26 N5 C34 120.0(7) . . ?
C34 N5 Ru2 128.7(5) . . ?
C26 N6 N7 109.3(6) . . ?
N6 N7 Ru2 119.5(5) . . ?
N8 N7 Ru2 119.8(5) . . ?
N8 N7 N6 120.5(6) . . ?
N7 N8 C35 117.8(7) . . ?
N5 C26 N6 123.1(7) . . ?
N5 C26 C27 120.4(8) . . ?
N6 C26 C27 116.5(7) . . ?
C28 C27 C26 118.3(8) . . ?
C27 C28 C29 122.5(9) . . ?
C28 C29 C30 123.6(10) . . ?
C28 C29 C34 117.4(9) . . ?
C34 C29 C30 119.0(9) . . ?
C31 C30 C29 121.2(11) . . ?
C30 C31 C32 120.6(11) . . ?
C31 C32 C33 119.7(11) . . ?
C32 C33 C34 120.8(10) . . ?
N5 C34 C29 120.8(8) . . ?
N5 C34 C33 120.6(9) . . ?
C33 C34 C29 118.6(9) . . ?
C36 C35 N8 117.9(8) . . ?
C36 C35 C40 120.2(8) . . ?
C40 C35 N8 121.0(9) . . ?
C35 C36 C37 119.3(8) . . ?
C38 C37 C36 119.4(9) . . ?
C37 C38 Cl4 117.6(9) . . ?
C39 C38 Cl4 119.9(8) . . ?
C39 C38 C37 122.5(8) . . ?
C38 C39 C40 118.5(8) . . ?
C35 C40 C39 120.0(9) . . ?
C42 C41 Ru2 71.4(5) . . ?
C42 C41 C46 118.0(9) . . ?
C42 C41 C47 117.0(10) . . ?
C46 C41 Ru2 69.9(5) . . ?
C46 C41 C47 124.8(10) . . ?
C47 C41 Ru2 126.1(7) . . ?
C41 C42 Ru2 71.4(5) . . ?
C43 C42 Ru2 72.0(5) . . ?
C43 C42 C41 119.3(9) . . ?
C42 C43 Ru2 71.4(6) . . ?
C42 C43 C44 123.9(11) . . ?
C44 C43 Ru2 72.0(5) . . ?
C43 C44 Ru2 69.8(6) . . ?
C43 C44 C50 120.3(11) . . ?
C45 C44 Ru2 69.4(6) . . ?
C45 C44 C43 114.3(11) . . ?
C45 C44 C50 125.4(12) . . ?
C50 C44 Ru2 126.6(7) . . ?
C44 C45 Ru2 75.0(7) . . ?
C44 C45 C46 126.0(11) . . ?
C46 C45 Ru2 72.0(6) . . ?
C41 C46 Ru2 71.1(5) . . ?
C45 C46 Ru2 70.9(6) . . ?
C45 C46 C41 118.4(10) . . ?
C41 C47 C48 111.9(10) . . ?
C41 C47 C49 111.0(9) . . ?
C49 C47 C48 111.4(11) . . ?
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 Cl1 2.399(2) . ?
Ru1 N1 2.109(6) . ?
Ru1 N3 2.055(6) . ?
Ru1 C16 2.189(8) . ?
Ru1 C17 2.167(7) . ?
Ru1 C18 2.197(8) . ?
Ru1 C19 2.259(8) . ?
Ru1 C20 2.236(8) . ?
Ru1 C21 2.166(8) . ?
Cl2 C13 1.739(10) . ?
N1 C1 1.330(10) . ?
N1 C5 1.401(9) . ?
N2 N3 1.304(9) . ?
N2 C1 1.368(9) . ?
N3 N4 1.280(8) . ?
N4 C10 1.443(10) . ?
C1 C2 1.411(11) . ?
C2 C3 1.352(11) . ?
C3 C4 1.397(11) . ?
C4 C5 1.399(11) . ?
C4 C9 1.403(11) . ?
C5 C6 1.396(11) . ?
C6 C7 1.380(11) . ?
C7 C8 1.375(11) . ?
C8 C9 1.348(12) . ?
C10 C11 1.361(13) . ?
C10 C15 1.379(11) . ?
C11 C12 1.405(15) . ?
C12 C13 1.338(16) . ?
C13 C14 1.323(14) . ?
C14 C15 1.342(12) . ?
C16 C17 1.415(12) . ?
C16 C21 1.383(11) . ?
C16 C22 1.537(13) . ?
C17 C18 1.403(12) . ?
C18 C19 1.381(12) . ?
C19 C20 1.398(13) . ?
C19 C25 1.527(12) . ?
C20 C21 1.414(13) . ?
C22 C23 1.421(17) . ?
C22 C24 1.533(13) . ?
Ru2 Cl3 2.390(3) . ?
Ru2 N5 2.076(7) . ?
Ru2 N7 2.030(6) . ?
Ru2 C41 2.192(8) . ?
Ru2 C42 2.192(8) . ?
Ru2 C43 2.200(9) . ?
Ru2 C44 2.231(11) . ?
Ru2 C45 2.162(10) . ?
Ru2 C46 2.176(9) . ?
Cl4 C38 1.750(9) . ?
N5 C26 1.329(9) . ?
N5 C34 1.387(11) . ?
N6 N7 1.348(9) . ?
N6 C26 1.342(10) . ?
N7 N8 1.276(9) . ?
N8 C35 1.438(10) . ?
C26 C27 1.449(11) . ?
C27 C28 1.334(12) . ?
C28 C29 1.398(13) . ?
C29 C30 1.410(13) . ?
C29 C34 1.399(13) . ?
C30 C31 1.347(15) . ?
C31 C32 1.376(16) . ?
C32 C33 1.390(13) . ?
C33 C34 1.396(12) . ?
C35 C36 1.365(12) . ?
C35 C40 1.370(12) . ?
C36 C37 1.381(12) . ?
C37 C38 1.356(13) . ?
C38 C39 1.338(13) . ?
C39 C40 1.391(12) . ?
C41 C42 1.397(13) . ?
C41 C46 1.458(14) . ?
C41 C47 1.470(15) . ?
C42 C43 1.377(14) . ?
C43 C44 1.450(14) . ?
C44 C45 1.342(15) . ?
C44 C50 1.545(15) . ?
C45 C46 1.380(15) . ?
C47 C48 1.506(16) . ?
C47 C49 1.506(14) . ?
