# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RuCl2OH2
_database_code_depnum_ccdc_archive 'CCDC 2465787'
loop_
_audit_author_name
_audit_author_address
'Hirotaka Nagao'
;Sophia University
Japan
;
_audit_update_record             
;
2025-06-20 deposited with the CCDC.	2025-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Aquadichloridoruthenium
_chemical_name_systematic        
;
tetraethylammonium aquadichlorido(2,6-pyridinedicarboxylato)ruthenate
;
_chemical_formula_moiety         'C7 H5 Cl2 N O5 Ru, C8 H20 N'
_chemical_formula_sum            'C15 H25 Cl2 N2 O5 Ru'
_chemical_formula_weight         485.34
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   19.697(4)
_cell_length_b                   7.6027(7)
_cell_length_c                   14.077(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.611(3)
_cell_angle_gamma                90
_cell_volume                     1931.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3203
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0585
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.808
_exptl_absorpt_coefficient_mu    1.115
_exptl_absorpt_correction_T_max  0.9673
_exptl_absorpt_correction_T_min  0.8078
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction was applied 
using Lorentz and polarization effects.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             988
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   1.0000
_exptl_transmission_factor_min   0.8919
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7293
_diffrn_reflns_point_group_measured_fraction_full 0.859
_diffrn_reflns_point_group_measured_fraction_max 0.835
_diffrn_reflns_theta_full        25.241
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.059
_diffrn_ambient_temperature      113
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.673
_reflns_Friedel_fraction_full    0.721
_reflns_Friedel_fraction_max     0.673
_reflns_number_gt                3677
_reflns_number_total             3706
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp, 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp, 2000)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Flack x determined using 1465 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0153
_refine_ls_R_factor_gt           0.0151
_refine_ls_restrained_S_all      1.059
_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)+(0.0170P)²+0.7776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0364
_refine_ls_wR_factor_ref         0.0366
_refine_special_details          ?
_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, All O(H,H) groups
2. Restrained distances
 Ru1-H1 \\sim Ru1-H2
 with sigma of 0.02
3.a Free rotating group:
 O1(H1,H2)
3.b Secondary CH2 refined with riding coordinates:
 C11(H12,H13), C10(H11,H10), C8(H6,H7), C9(H8,H9)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H3), C4(H5), C3(H4)
3.d Idealised Me refined as rotating group:
 C14(H20,H22,H21), C12(H16,H14,H15), C15(H24,H25,H23), C13(H18,H19,H17)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39874(2) 0.68341(2) 0.49272(2) 0.01077(5) Uani 1 1 d D . . . .
Cl1 Cl 0.28379(3) 0.59197(8) 0.36814(5) 0.01559(12) Uani 1 1 d . . . . .
Cl2 Cl 0.51407(3) 0.76027(8) 0.62131(5) 0.01769(13) Uani 1 1 d . . . . .
O1 O 0.39221(12) 0.4737(3) 0.58619(16) 0.0234(4) Uani 1 1 d G . . . .
O2 O 0.34682(10) 0.8688(2) 0.54580(14) 0.0148(3) Uani 1 1 d . . . . .
O3 O 0.44776(9) 0.5673(2) 0.40412(14) 0.0156(4) Uani 1 1 d . . . . .
O4 O 0.32394(10) 1.1576(2) 0.53825(16) 0.0183(4) Uani 1 1 d . . . . .
O5 O 0.48636(10) 0.6293(3) 0.27819(15) 0.0188(4) Uani 1 1 d . . . . .
N1 N 0.40389(11) 0.8828(3) 0.41063(16) 0.0107(4) Uani 1 1 d . . . . .
N2 N 0.65101(11) 0.2814(3) 0.57080(18) 0.0148(4) Uani 1 1 d . . . . .
C1 C 0.37864(12) 1.0386(3) 0.42779(19) 0.0118(5) Uani 1 1 d . . . . .
C2 C 0.38318(14) 1.1847(3) 0.3726(2) 0.0137(5) Uani 1 1 d . . . . .
C3 C 0.41396(14) 1.1652(3) 0.2989(2) 0.0159(5) Uani 1 1 d . . . . .
C4 C 0.43886(13) 1.0013(3) 0.28230(19) 0.0153(5) Uani 1 1 d . . . . .
C5 C 0.43339(13) 0.8595(3) 0.34063(19) 0.0130(5) Uani 1 1 d . . . . .
C6 C 0.34744(12) 1.0260(3) 0.51006(19) 0.0128(5) Uani 1 1 d . . . . .
C7 C 0.45814(13) 0.6728(3) 0.3386(2) 0.0131(5) Uani 1 1 d . . . . .
C8 C 0.68504(16) 0.1117(4) 0.5538(2) 0.0213(6) Uani 1 1 d . . . . .
C9 C 0.71599(14) 0.3904(4) 0.6423(2) 0.0200(5) Uani 1 1 d . . . . .
C10 C 0.60868(14) 0.3776(4) 0.4698(2) 0.0211(6) Uani 1 1 d . . . . .
C11 C 0.59513(14) 0.2487(4) 0.6189(2) 0.0209(6) Uani 1 1 d . . . . .
C12 C 0.6305(2) -0.0163(4) 0.4788(3) 0.0354(8) Uani 1 1 d . . . . .
C13 C 0.69745(18) 0.5721(4) 0.6682(3) 0.0338(7) Uani 1 1 d . . . . .
C14 C 0.65314(15) 0.4277(4) 0.4077(2) 0.0243(6) Uani 1 1 d . . . . .
C15 C 0.62494(16) 0.1568(4) 0.7224(2) 0.0226(6) Uani 1 1 d . . . . .
H1 H 0.366981 0.377272 0.564497 0.035 Uiso 1 1 d DG U . . .
H2 H 0.427614 0.445048 0.645030 0.035 Uiso 1 1 d DG U . . .
H3 H 0.365881 1.296000 0.384146 0.016 Uiso 1 1 calc R U . . .
H4 H 0.417834 1.264196 0.260226 0.019 Uiso 1 1 calc R U . . .
H5 H 0.459196 0.987073 0.231930 0.018 Uiso 1 1 calc R U . . .
H6 H 0.710098 0.052216 0.621556 0.026 Uiso 1 1 calc R U . . .
H7 H 0.723405 0.141086 0.527632 0.026 Uiso 1 1 calc R U . . .
H8 H 0.740866 0.324730 0.707928 0.024 Uiso 1 1 calc R U . . .
H9 H 0.751996 0.402481 0.609846 0.024 Uiso 1 1 calc R U . . .
H10 H 0.587442 0.486173 0.485644 0.025 Uiso 1 1 calc R U . . .
H11 H 0.566796 0.302552 0.425925 0.025 Uiso 1 1 calc R U . . .
H12 H 0.574247 0.363355 0.627023 0.025 Uiso 1 1 calc R U . . .
H13 H 0.553911 0.177514 0.569783 0.025 Uiso 1 1 calc R U . . .
H14 H 0.594573 -0.054273 0.506634 0.053 Uiso 1 1 calc R U . . .
H15 H 0.657359 -0.118883 0.469521 0.053 Uiso 1 1 calc R U . . .
H16 H 0.604404 0.041750 0.411764 0.053 Uiso 1 1 calc R U . . .
H17 H 0.662272 0.562708 0.701242 0.051 Uiso 1 1 calc R U . . .
H18 H 0.675256 0.641390 0.604398 0.051 Uiso 1 1 calc R U . . .
H19 H 0.742799 0.630023 0.715652 0.051 Uiso 1 1 calc R U . . .
H20 H 0.619913 0.476543 0.340700 0.036 Uiso 1 1 calc R U . . .
H21 H 0.690337 0.515978 0.445882 0.036 Uiso 1 1 calc R U . . .
H22 H 0.677947 0.323172 0.396176 0.036 Uiso 1 1 calc R U . . .
H23 H 0.666111 0.225153 0.771965 0.034 Uiso 1 1 calc R U . . .
H24 H 0.642535 0.039317 0.714739 0.034 Uiso 1 1 calc R U . . .
H25 H 0.585556 0.146360 0.747964 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.3461(7) . yes
Ru1 Cl2 2.3419(7) . yes
Ru1 O1 2.1036(19) . yes
Ru1 O2 2.0503(17) . yes
Ru1 O3 2.0572(18) . yes
Ru1 N1 1.933(2) . yes
O1 H1 0.8696 . No
O1 H2 0.8701 . No
O2 C6 1.299(3) . yes
O3 C7 1.299(3) . yes
O5 C7 1.233(3) . yes
O4 C6 1.233(3) . yes
N1 C5 1.341(3) . yes
N1 C1 1.344(3) . yes
N2 C8 1.516(3) . No
N2 C9 1.519(3) . No
N2 C11 1.526(3) . No
N2 C10 1.517(3) . No
C2 C1 1.379(3) . yes
C2 C3 1.403(4) . yes
C2 H3 0.9500 . No
C3 H4 0.9500 . No
C4 C3 1.393(4) . yes
C4 H5 0.9500 . No
C5 C4 1.386(4) . yes
C6 C1 1.516(3) . yes
C7 C5 1.505(3) . yes
C8 C12 1.519(4) . No
C8 H7 0.9900 . No
C8 H6 0.9900 . No
C9 C13 1.510(4) . No
C9 H8 0.9900 . No
C9 H9 0.9900 . No
C10 C14 1.514(4) . No
C10 H10 0.9900 . No
C10 H11 0.9900 . No
C11 C15 1.507(4) . No
C11 H12 0.9900 . No
C11 H13 0.9900 . No
C12 H14 0.9800 . No
C12 H15 0.9800 . No
C12 H16 0.9800 . No
C13 H17 0.9800 . No
C13 H18 0.9800 . No
C13 H19 0.9800 . No
C14 H21 0.9800 . No
C14 H20 0.9800 . No
C14 H22 0.9800 . No
C15 H23 0.9800 . No
C15 H24 0.9800 . No
C15 H25 0.9800 . No

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
Cl2 Ru1 Cl1 176.99(2) . . yes
O1 Ru1 Cl1 87.74(6) . . yes
O1 Ru1 Cl2 89.37(6) . . yes
O2 Ru1 Cl1 90.19(6) . . yes
O2 Ru1 Cl2 91.02(6) . . yes
O2 Ru1 O1 97.40(8) . . yes
O2 Ru1 O3 160.02(7) . . yes
O3 Ru1 Cl1 88.07(5) . . yes
O3 Ru1 Cl2 91.73(5) . . yes
O3 Ru1 O1 102.41(8) . . yes
N1 Ru1 Cl1 92.95(6) . . yes
N1 Ru1 Cl2 89.97(6) . . yes
N1 Ru1 O1 177.62(9) . . yes
N1 Ru1 O2 80.32(8) . . yes
N1 Ru1 O3 79.89(8) . . yes
Ru1 O1 H1 126.1 . . No
Ru1 O1 H2 124.0 . . No
C6 O2 Ru1 114.09(15) . . No
C7 O3 Ru1 114.26(15) . . No
H1 O1 H2 104.5 . . No
C1 N1 Ru1 118.17(16) . . No
C5 N1 Ru1 118.52(17) . . No
C5 N1 C1 123.3(2) . . No
C8 N2 C11 112.0(2) . . No
C8 N2 C10 112.0(2) . . No
C8 N2 C9 105.10(19) . . No
C9 N2 C11 111.2(2) . . No
C10 N2 C11 105.72(19) . . No
C10 N2 C9 111.0(2) . . No
N1 C1 C2 119.8(2) . . No
N1 C1 C6 112.0(2) . . No
C2 C1 C6 128.2(2) . . No
C1 C2 C3 118.4(2) . . No
C1 C2 H3 120.8 . . No
C3 C2 H3 120.8 . . No
C4 C3 C2 120.3(2) . . No
C2 C3 H4 119.8 . . No
C4 C3 H4 119.8 . . No
C5 C4 C3 118.7(2) . . No
C3 C4 H5 120.6 . . No
C5 C4 H5 120.6 . . No
N1 C5 C4 119.5(2) . . No
N1 C5 C7 112.2(2) . . No
C4 C5 C7 128.3(2) . . No
O2 C6 C1 115.1(2) . . yes
O4 C6 O2 124.0(2) . . yes
O4 C6 C1 120.9(2) . . yes
O3 C7 C5 115.1(2) . . yes
O5 C7 O3 124.5(2) . . yes
O5 C7 C5 120.3(2) . . yes
N2 C8 C12 114.9(2) . . No
N2 C8 H6 108.6 . . No
N2 C8 H7 108.6 . . No
C12 C8 H6 108.6 . . No
C12 C8 H7 108.6 . . No
H6 C8 H7 107.5 . . No
N2 C9 H8 108.3 . . No
N2 C9 H9 108.3 . . No
C13 C9 N2 116.0(2) . . No
C13 C9 H8 108.3 . . No
C13 C9 H9 108.3 . . No
H8 C9 H9 107.4 . . No
N2 C10 H11 108.3 . . No
N2 C10 H10 108.3 . . No
C14 C10 N2 115.8(2) . . No
C14 C10 H11 108.3 . . No
C14 C10 H10 108.3 . . No
H11 C10 H10 107.4 . . No
N2 C11 H12 108.4 . . No
N2 C11 H13 108.4 . . No
C15 C11 N2 115.7(2) . . No
C15 C11 H12 108.4 . . No
C15 C11 H13 108.4 . . No
H12 C11 H13 107.4 . . No
C8 C12 H16 109.5 . . No
C8 C12 H14 109.5 . . No
C8 C12 H15 109.5 . . No
H14 C12 H15 109.5 . . No
H16 C12 H14 109.5 . . No
H16 C12 H15 109.5 . . No
C9 C13 H17 109.5 . . No
C9 C13 H18 109.5 . . No
C9 C13 H19 109.5 . . No
H18 C13 H17 109.5 . . No
H18 C13 H19 109.5 . . No
H19 C13 H17 109.5 . . No
C10 C14 H20 109.5 . . No
C10 C14 H21 109.5 . . No
C10 C14 H22 109.5 . . No
H20 C14 H22 109.5 . . No
H20 C14 H21 109.5 . . No
H22 C14 H21 109.5 . . No
C11 C15 H23 109.5 . . No
C11 C15 H24 109.5 . . No
C11 C15 H25 109.5 . . No
H24 C15 H23 109.5 . . No
H24 C15 H25 109.5 . . No
H25 C15 H23 109.5 . . No

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 O2 C6 O4 -174.6(2) . . . . No
Ru1 O2 C6 C1 6.3(3) . . . . No
Ru1 O3 C7 O5 -179.7(2) . . . . No
Ru1 O3 C7 C5 0.7(3) . . . . No
Ru1 N1 C5 C7 0.1(3) . . . . No
Ru1 N1 C5 C4 -178.83(17) . . . . No
Ru1 N1 C1 C6 -1.7(3) . . . . No
Ru1 N1 C1 C2 178.33(18) . . . . No
O2 C6 C1 N1 -3.3(3) . . . . No
O2 C6 C1 C2 176.7(2) . . . . No
O3 C7 C5 N1 -0.6(3) . . . . No
O3 C7 C5 C4 178.3(2) . . . . No
O5 C7 C5 N1 179.8(2) . . . . No
O5 C7 C5 C4 -1.3(4) . . . . No
O4 C6 C1 N1 177.6(2) . . . . No
O4 C6 C1 C2 -2.4(4) . . . . No
N1 C5 C4 C3 0.6(4) . . . . No
C1 N1 C5 C7 179.1(2) . . . . No
C1 N1 C5 C4 0.2(4) . . . . No
C1 C2 C3 C4 0.3(4) . . . . No
C3 C2 C1 N1 0.4(4) . . . . No
C3 C2 C1 C6 -179.5(2) . . . . No
C5 N1 C1 C6 179.3(2) . . . . No
C5 N1 C1 C2 -0.7(4) . . . . No
C5 C4 C3 C2 -0.8(4) . . . . No
C7 C5 C4 C3 -178.2(2) . . . . No
C8 N2 C11 C15 59.1(3) . . . . No
C8 N2 C10 C14 -58.6(3) . . . . No
C8 N2 C9 C13 177.4(2) . . . . No
C9 N2 C11 C15 -58.2(3) . . . . No
C9 N2 C10 C14 58.5(3) . . . . No
C9 N2 C8 C12 -176.7(2) . . . . No
C10 N2 C11 C15 -178.7(2) . . . . No
C10 N2 C8 C12 -56.0(3) . . . . No
C10 N2 C9 C13 56.1(3) . . . . No
C11 N2 C10 C14 179.1(2) . . . . No
C11 N2 C8 C12 62.5(3) . . . . No
C11 N2 C9 C13 -61.3(3) . . . . No


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RuAN3
_database_code_depnum_ccdc_archive 'CCDC 2465926'
loop_
_audit_author_name
_audit_author_address
'Hirotaka Nagao'
;Sophia University
Japan
;
_audit_update_record             
;
2025-06-20 deposited with the CCDC.	2025-10-23 downloaded from the CCDC.
;
_audit_creation_date             2024-10-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Triacetonitrileruthenium
_chemical_name_systematic        
;
triacetonitrile(2,6-pyridinedicarboxylato)ruthenium
;
_chemical_formula_moiety         'C13 H12 N4 O4 Ru, H2 O'
_chemical_formula_sum            'C13 H14 N4 O5 Ru'
_chemical_formula_weight         407.35
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5692(3)
_cell_length_b                   14.4596(4)
_cell_length_c                   11.8970(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.0460(10)
_cell_angle_gamma                90
_cell_volume                     1556.03(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3962
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.6562
_shelx_estimated_absorpt_T_max   0.819
_shelx_estimated_absorpt_T_min   0.819
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Empirical absorption correction was applied 
using Lorentz and polarization effects.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   1.000
_exptl_transmission_factor_min   0.9345
_diffrn_reflns_av_R_equivalents  0.0162
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11430
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.656
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6306
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       dtintegrate.ref
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'rotating anode'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3054
_reflns_number_total             3461
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp, 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp, 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp, 2000)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.867
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0248
_refine_ls_restrained_S_all      1.063
_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)+(0.0411P)²+0.5237P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0714
_refine_special_details          ?
_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, All O(H,H) groups
2.a Free rotating group:
 O5(H14,H13)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H12), C8(H10), C9(H11)
2.c Idealised Me refined as rotating group:
 C6(H7,H9,H8), C2(H2,H3,H1), C4(H6,H4,H5)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.53685(2) 0.25174(2) 0.63890(2) 0.03000(7) Uani 1 1 d . . . . .
O1 O 0.67876(15) 0.15276(9) 0.60014(11) 0.0389(3) Uani 1 1 d . . . . .
O2 O 0.39557(15) 0.36843(10) 0.61418(12) 0.0426(3) Uani 1 1 d . . . . .
O3 O 0.79480(17) 0.12791(12) 0.46823(14) 0.0572(4) Uani 1 1 d . . . . .
O4 O 0.28963(17) 0.47502(11) 0.47663(15) 0.0550(4) Uani 1 1 d . . . . .
O5 O 0.2479(3) 0.47199(19) 0.7509(2) 0.0866(6) Uani 1 1 d G . . . .
N1 N 0.71382(17) 0.33455(11) 0.71362(13) 0.0360(3) Uani 1 1 d . . . . .
N2 N 0.52821(18) 0.20447(12) 0.80031(14) 0.0396(4) Uani 1 1 d . . . . .
N3 N 0.35744(17) 0.17359(11) 0.55850(14) 0.0373(3) Uani 1 1 d . . . . .
N4 N 0.53722(15) 0.29473(10) 0.48352(12) 0.0302(3) Uani 1 1 d . . . . .
C1 C 0.8062(2) 0.38743(13) 0.74525(16) 0.0372(4) Uani 1 1 d . . . . .
C2 C 0.9201(2) 0.45753(15) 0.7873(2) 0.0516(5) Uani 1 1 d . . . . .
C3 C 0.5107(2) 0.17478(14) 0.88303(18) 0.0429(4) Uani 1 1 d . . . . .
C4 C 0.4860(3) 0.1373(2) 0.9886(2) 0.0639(7) Uani 1 1 d . . . . .
C5 C 0.2530(2) 0.13375(13) 0.51082(17) 0.0379(4) Uani 1 1 d . . . . .
C6 C 0.1193(2) 0.08290(15) 0.4498(2) 0.0475(5) Uani 1 1 d . . . . .
C7 C 0.6212(2) 0.25010(11) 0.43067(17) 0.0317(4) Uani 1 1 d . . . . .
C8 C 0.6229(2) 0.27912(17) 0.32016(17) 0.0433(4) Uani 1 1 d . . . . .
C9 C 0.5361(2) 0.35325(16) 0.26695(18) 0.0495(5) Uani 1 1 d . . . . .
C10 C 0.4511(2) 0.39853(15) 0.32415(18) 0.0452(5) Uani 1 1 d . . . . .
C11 C 0.45378(19) 0.36778(12) 0.43449(16) 0.0342(4) Uani 1 1 d . . . . .
C12 C 0.7062(2) 0.17028(13) 0.50440(16) 0.0378(4) Uani 1 1 d . . . . .
C13 C 0.3714(2) 0.40868(14) 0.51204(17) 0.0397(4) Uani 1 1 d . . . . .
H1 H 0.876661 0.517768 0.768089 0.077 Uiso 1 1 calc R U . . .
H2 H 0.993988 0.448968 0.749754 0.077 Uiso 1 1 calc R U . . .
H3 H 0.964868 0.452194 0.871949 0.077 Uiso 1 1 calc R U . . .
H4 H 0.462603 0.186699 1.033337 0.096 Uiso 1 1 calc R U . . .
H5 H 0.573764 0.106238 1.036879 0.096 Uiso 1 1 calc R U . . .
H6 H 0.405349 0.094143 0.965261 0.096 Uiso 1 1 calc R U . . .
H7 H 0.084641 0.100292 0.367424 0.071 Uiso 1 1 calc R U . . .
H8 H 0.139890 0.017767 0.456348 0.071 Uiso 1 1 calc R U . . .
H9 H 0.044902 0.096925 0.485188 0.071 Uiso 1 1 calc R U . . .
H10 H 0.681448 0.249137 0.282641 0.052 Uiso 1 1 calc R U . . .
H11 H 0.534559 0.372982 0.192168 0.059 Uiso 1 1 calc R U . . .
H12 H 0.392990 0.448930 0.288689 0.054 Uiso 1 1 calc R U . . .
H13 H 0.287588 0.447096 0.704009 0.130 Uiso 1 1 d G U . . .
H14 H 0.260802 0.432973 0.806752 0.130 Uiso 1 1 d G U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.1246(13) . Y
Ru1 O2 2.1217(14) . Y
Ru1 N1 2.0272(16) . Y
Ru1 N2 2.0653(15) . Y
Ru1 N3 2.0168(16) . Y
Ru1 N4 1.9513(14) . Y
O1 C12 1.275(2) . Y
O2 C13 1.298(2) . Y
O3 C12 1.232(2) . Y
O4 C13 1.223(2) . Y
O5 H14 0.8497 . N
O5 H13 0.8500 . N
N1 C1 1.136(2) . N
N2 C3 1.135(2) . N
N3 C5 1.132(2) . N
N4 C11 1.338(2) . Y
N4 C7 1.337(2) . Y
C1 C2 1.452(3) . N
C2 H2 0.9600 . N
C2 H3 0.9600 . N
C2 H1 0.9600 . N
C3 C4 1.457(3) . N
C4 H6 0.9600 . N
C4 H4 0.9600 . N
C4 H5 0.9600 . N
C5 C6 1.448(3) . N
C6 H7 0.9600 . N
C6 H9 0.9600 . N
C6 H8 0.9600 . N
C7 C8 1.385(3) . Y
C8 H10 0.9300 . N
C8 C9 1.377(3) . Y
C9 H11 0.9300 . N
C10 H12 0.9300 . N
C10 C9 1.384(3) . Y
C11 C10 1.378(3) . Y
C11 C13 1.515(3) . Y
C12 C7 1.516(2) . Y

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
O2 Ru1 O1 158.30(5) . . Y
N1 Ru1 O1 89.51(6) . . Y
N1 Ru1 O2 89.68(6) . . Y
N1 Ru1 N2 93.95(6) . . Y
N2 Ru1 O1 101.61(6) . . Y
N2 Ru1 O2 100.08(6) . . Y
N3 Ru1 O1 91.44(6) . . Y
N3 Ru1 O2 88.54(6) . . Y
N3 Ru1 N1 177.39(6) . . Y
N3 Ru1 N2 88.24(6) . . Y
N4 Ru1 O1 79.05(6) . . Y
N4 Ru1 O2 79.25(6) . . Y
N4 Ru1 N1 88.15(6) . . Y
N4 Ru1 N2 177.79(6) . . Y
N4 Ru1 N3 89.64(6) . . Y
C12 O1 Ru1 113.10(11) . . N
C13 O2 Ru1 113.38(12) . . N
H14 O5 H13 104.5 . . N
C1 N1 Ru1 172.40(15) . . N
C3 N2 Ru1 173.37(17) . . N
C5 N3 Ru1 176.47(17) . . N
C7 N4 Ru1 118.62(12) . . N
C7 N4 C11 122.74(15) . . N
C11 N4 Ru1 118.64(12) . . N
N1 C1 C2 177.6(2) . . N
C1 C2 H2 109.5 . . N
C1 C2 H3 109.5 . . N
C1 C2 H1 109.5 . . N
H2 C2 H1 109.5 . . N
H2 C2 H3 109.5 . . N
H3 C2 H1 109.5 . . N
N2 C3 C4 179.2(2) . . N
C3 C4 H6 109.5 . . N
C3 C4 H4 109.5 . . N
C3 C4 H5 109.5 . . N
H4 C4 H5 109.5 . . N
H6 C4 H4 109.5 . . N
H6 C4 H5 109.5 . . N
N3 C5 C6 179.9(2) . . N
C5 C6 H7 109.5 . . N
C5 C6 H8 109.5 . . N
C5 C6 H9 109.5 . . N
H7 C6 H8 109.5 . . N
H7 C6 H9 109.5 . . N
H9 C6 H8 109.5 . . N
N4 C7 C8 119.68(17) . . N
N4 C7 C12 112.75(16) . . N
C8 C7 C12 127.56(18) . . N
C7 C8 H10 120.7 . . N
C9 C8 C7 118.7(2) . . N
C9 C8 H10 120.7 . . N
C8 C9 C10 120.36(18) . . N
C8 C9 H11 119.8 . . N
C10 C9 H11 119.8 . . N
C11 C10 C9 118.97(19) . . N
C11 C10 H12 120.5 . . N
C9 C10 H12 120.5 . . N
N4 C11 C10 119.55(17) . . N
N4 C11 C13 113.43(15) . . N
C10 C11 C13 127.02(18) . . N
O1 C12 C7 116.13(16) . . Y
O3 C12 O1 125.37(18) . . Y
O3 C12 C7 118.49(18) . . Y
O2 C13 C11 115.21(16) . . Y
O4 C13 O2 124.92(19) . . Y
O4 C13 C11 119.87(18) . . Y

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 C12 O3 173.53(16) . . . . ?
Ru1 O1 C12 C7 -6.51(19) . . . . ?
Ru1 O2 C13 O4 177.27(16) . . . . ?
Ru1 O2 C13 C11 -2.8(2) . . . . ?
Ru1 N4 C11 C13 1.41(19) . . . . ?
Ru1 N4 C11 C10 -179.20(14) . . . . ?
Ru1 N4 C7 C12 -0.29(19) . . . . ?
Ru1 N4 C7 C8 179.77(14) . . . . ?
O1 C12 C7 N4 4.8(2) . . . . ?
O1 C12 C7 C8 -175.28(19) . . . . ?
N4 C11 C13 O2 1.1(2) . . . . ?
N4 C11 C13 O4 -178.98(17) . . . . ?
N4 C11 C10 C9 -0.5(3) . . . . ?
N4 C7 C8 C9 -0.6(3) . . . . ?
O3 C12 C7 N4 -175.24(17) . . . . ?
O3 C12 C7 C8 4.7(3) . . . . ?
C11 N4 C7 C12 179.52(15) . . . . ?
C11 N4 C7 C8 -0.4(3) . . . . ?
C11 C10 C9 C8 -0.5(3) . . . . ?
C12 C7 C8 C9 179.44(19) . . . . ?
C7 N4 C11 C13 -178.40(15) . . . . ?
C7 N4 C11 C10 1.0(3) . . . . ?
C7 C8 C9 C10 1.1(3) . . . . ?
C13 C11 C10 C9 178.81(18) . . . . ?
C10 C11 C13 O2 -178.21(18) . . . . ?
C10 C11 C13 O4 1.7(3) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_RuN2Ru
_database_code_depnum_ccdc_archive 'CCDC 2465788'
loop_
_audit_author_name
_audit_author_address
'Hirotaka Nagao'
;Sophia University
Japan
;
_audit_update_record             
;
2025-06-20 deposited with the CCDC.	2025-10-23 downloaded from the CCDC.
;
_audit_creation_date             2025-06-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Dinitrogen-bridged diruthenium'
_chemical_name_systematic        
;
pentaamminehydroxidodinitrogenbis(2,6-pyridinedicarboxylato)diruthenium
;
_chemical_formula_moiety         'C14 H22 N9 O9 Ru2, H2 O, 1[CH3OH]'
_chemical_formula_sum            'C15 H28 N9 O11 Ru2'
_chemical_formula_weight         712.60
_chemical_oxdiff_formula         C15H28N9O11Ru2
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'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3571(2)
_cell_length_b                   11.2191(2)
_cell_length_c                   12.4382(3)
_cell_angle_alpha                69.891(2)
_cell_angle_beta                 70.037(2)
_cell_angle_gamma                81.608(2)
_cell_volume                     1274.97(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10084
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      75.5520
_cell_measurement_theta_min      4.1920
_exptl_absorpt_coefficient_mu    10.238
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.131a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.856
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14969
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.188
_diffrn_reflns_theta_min         3.986
_diffrn_ambient_temperature      150
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     36.00  93.00   0.50    0.30    --   49.15-125.00-180.00  114
  2  ω     45.00  84.00   0.50    1.00    --  108.66-125.00 -90.00   78
  3  ω     43.00 103.00   0.50    1.00    --  108.66 -99.00 -90.00  120
  4  ω     60.00 102.00   0.50    1.00    --  108.66 -99.00-180.00   84
  5  ω     49.00  94.00   0.50    1.00    --  108.66 -99.00 -30.00   90
  6  ω     78.00 103.00   0.50    1.00    --  108.66 -99.00  30.00   50
  7  ω     41.00  67.00   0.50    1.00    --  108.66 -99.00  30.00   52
  8  ω     42.00  70.00   0.50    1.00    --  108.66 -99.00  60.00   56
  9  ω     75.00 102.00   0.50    1.00    --  108.66 -99.00   0.00   54
 10  ω     72.00  97.00   0.50    1.00    --  108.66 -99.00-120.00   50
 11  ω     74.00 103.00   0.50    1.00    --  108.66 -99.00  60.00   58
 12  ω     77.00 102.00   0.50    1.00    --  108.66 -99.00  90.00   50
 13  ω     56.00  98.00   0.50    1.00    --  108.66 -99.00 150.00   84
 14  ω     40.00  71.00   0.50    1.00    --  108.66 -99.00  90.00   62
 15  ω     39.00  65.00   0.50    1.00    --  108.66 -99.00   0.00   52
 16  ω    -20.00  22.00   0.50    0.30    --   49.15 -72.00  79.00   84
 17  ω    -25.00  32.00   0.50    0.30    --   49.15 -19.00  90.00  114
 18  ω     36.00  90.00   0.50    1.00    --  108.66 -72.00  79.00  108
 19  ω     36.00  61.00   0.50    1.00    --  108.66 -57.00 -90.00   50
 20  ω     41.00  66.00   0.50    1.00    --  108.66 -57.00-120.00   50
 21  ω    104.00 178.00   0.50    1.00    --  108.66  37.00 -30.00  148
 22  ω     88.00 164.00   0.50    1.00    --  108.66  72.00-150.00  152
 23  ω     84.00 111.00   0.50    0.30    --   49.15  72.00-150.00   54
 24  ω     53.00  81.00   0.50    0.30    --   49.15  72.00-150.00   56
 25  ω    -68.00 -21.00   0.50    0.30    --  -49.15  72.00-150.00   94
 26  ω    -54.00 -28.00   0.50    1.00    --  -91.75  72.00-150.00   52
 27  ω    -16.00  10.00   0.50    0.30    --  -49.15  72.00-150.00   52
 28  ω    -53.00 -20.00   0.50    1.00    --  -91.75  57.00 -60.00   66
 29  ω    -23.00  22.00   0.50    0.30    --  -49.15  19.00   0.00   90
 30  ω    -52.00 -23.00   0.50    1.00    --  -91.75  57.00  60.00   58
 31  ω    -54.00 -26.00   0.50    1.00    --  -91.75  57.00  30.00   56
 32  ω    -56.00 -30.00   0.50    0.30    --  -49.15 125.00 -90.00   52
 33  ω   -122.00 -82.00   0.50    1.00    --  -91.75 -37.00 120.00   80
 34  ω   -128.00-102.00   0.50    1.00    --  -91.75 -72.00  79.00   52
 35  ω   -165.00-140.00   0.50    1.00    --  -91.75 -37.00 120.00   50
 36  ω   -164.00 -79.00   0.50    1.00    --  -91.75 -37.00 150.00  170
 37  ω    -54.00 -28.00   0.50    0.30    --  -49.15 -72.00  79.00   52
 38  ω   -118.00 -61.00   0.50    0.30    --  -49.15 -72.00  79.00  114
 39  ω   -104.00 -79.00   0.50    1.00    --  -91.75 -19.00  30.00   50
 40  ω   -165.00 -83.00   0.50    1.00    --  -91.75 -19.00-150.00  164
 41  ω   -162.00-137.00   0.50    1.00    --  -91.75 -19.00  30.00   50
 42  ω   -141.00 -88.00   0.50    1.00    --  -91.75 -99.00 150.00  106
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Hypix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1420710000
_diffrn_orient_matrix_UB_12      -0.0125468000
_diffrn_orient_matrix_UB_13      -0.0907258000
_diffrn_orient_matrix_UB_21      0.0037472000
_diffrn_orient_matrix_UB_22      -0.1440158000
_diffrn_orient_matrix_UB_23      0.0654035000
_diffrn_orient_matrix_UB_31      -0.0698016000
_diffrn_orient_matrix_UB_32      -0.0225295000
_diffrn_orient_matrix_UB_33      -0.0823687000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Advanced Light Source, station 11.3.1'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4523
_reflns_number_total             5089
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.131a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.260
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5089
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.073
_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)+(0.0403P)²+1.4955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0856
_olex2_refinement_description    
;
1. Restrained distances
 O10-H23 = O10-H24
 0.84 with sigma of 0.02
 O1-H1
 0.82 with sigma of 0.02
 H23-H24
 1.33 with sigma of 0.04
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
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 0.63126(3) 0.59278(2) 0.19436(2) 0.02480(9) Uani 1 1 d . . . . .
Ru2 Ru 1.00376(2) 0.75738(2) 0.26745(2) 0.02270(9) Uani 1 1 d . . . . .
O1 O 0.6554(4) 0.4311(3) 0.3406(3) 0.0486(7) Uani 1 1 d D . . . .
O2 O 0.4767(3) 0.5097(3) 0.1754(2) 0.0324(6) Uani 1 1 d . . . . .
O3 O 0.3104(3) 0.5591(3) 0.0906(2) 0.0360(6) Uani 1 1 d . . . . .
O4 O 0.7955(4) 0.9533(3) 0.0295(3) 0.0537(9) Uani 1 1 d . . . . .
O5 O 0.8941(3) 0.8019(3) -0.0535(3) 0.0490(8) Uani 1 1 d . . . . .
O6 O 1.1738(3) 0.8200(3) 0.2855(2) 0.0323(6) Uani 1 1 d . . . . .
O7 O 1.2427(3) 0.8747(3) 0.4124(3) 0.0462(7) Uani 1 1 d . . . . .
O8 O 0.7587(3) 0.5224(3) 0.5079(2) 0.0348(6) Uani 1 1 d . . . . .
O9 O 0.6053(3) 0.6833(3) 0.4933(2) 0.0416(7) Uani 1 1 d . . . . .
O10 O 1.1553(7) 0.7426(5) -0.1939(4) 0.0837(14) Uani 1 1 d D . . . .
N1 N 0.7682(3) 0.6688(3) 0.2194(3) 0.0297(6) Uani 1 1 d . . . . .
N2 N 0.5914(3) 0.7358(3) 0.0492(2) 0.0283(6) Uani 1 1 d . . . . .
N3 N 0.7862(4) 0.5229(4) 0.0666(3) 0.0337(7) Uani 1 1 d . . . . .
N4 N 0.4727(4) 0.6604(4) 0.3216(3) 0.0311(7) Uani 1 1 d . . . . .
N5 N 0.8508(3) 0.7011(3) 0.2466(3) 0.0288(6) Uani 1 1 d . . . . .
N6 N 0.9283(3) 0.7499(3) 0.4475(2) 0.0249(6) Uani 1 1 d . . . . .
N7 N 1.0793(4) 0.5672(3) 0.3191(3) 0.0295(6) Uani 1 1 d . . . . .
N8 N 0.9290(4) 0.9470(3) 0.2127(3) 0.0314(7) Uani 1 1 d . . . . .
N9 N 1.1036(3) 0.7837(3) 0.0827(3) 0.0276(6) Uani 1 1 d . . . . .
C1 C 0.4840(4) 0.7084(4) 0.0224(3) 0.0313(8) Uani 1 1 d . . . . .
C2 C 0.4421(4) 0.7880(5) -0.0728(4) 0.0408(9) Uani 1 1 d . . . . .
C3 C 0.5057(5) 0.9028(5) -0.1393(4) 0.0465(11) Uani 1 1 d . . . . .
C4 C 0.6132(5) 0.9307(4) -0.1133(4) 0.0396(9) Uani 1 1 d . . . . .
C5 C 0.6576(4) 0.8434(4) -0.0203(3) 0.0314(7) Uani 1 1 d . . . . .
C6 C 0.4169(4) 0.5836(4) 0.1006(3) 0.0305(8) Uani 1 1 d . . . . .
C7 C 0.7932(4) 0.8682(4) -0.0103(3) 0.0377(9) Uani 1 1 d . . . . .
C8 C 1.0160(4) 0.8020(4) 0.4791(3) 0.0321(8) Uani 1 1 d . . . . .
C9 C 0.9798(5) 0.8198(5) 0.5904(4) 0.0462(11) Uani 1 1 d . . . . .
C10 C 0.8521(5) 0.7822(5) 0.6730(4) 0.0504(12) Uani 1 1 d . . . . .
C11 C 0.7652(4) 0.7275(4) 0.6430(4) 0.0369(9) Uani 1 1 d . . . . .
C12 C 0.8072(4) 0.7095(3) 0.5299(3) 0.0274(7) Uani 1 1 d . . . . .
C13 C 1.1560(4) 0.8366(4) 0.3870(3) 0.0337(8) Uani 1 1 d . . . . .
C14 C 0.7172(4) 0.6333(4) 0.5057(3) 0.0280(7) Uani 1 1 d . . . . .
H1 H 0.684(6) 0.443(6) 0.394(4) 0.069(18) Uiso 1 1 d D . . . .
H2 H 0.753(5) 0.510(5) 0.017(5) 0.045(13) Uiso 1 1 d . . . . .
H3 H 0.840(7) 0.588(6) 0.014(6) 0.072(18) Uiso 1 1 d . . . . .
H4 H 0.832(5) 0.448(5) 0.103(4) 0.037(11) Uiso 1 1 d . . . . .
H5 H 0.513(7) 0.671(6) 0.361(6) 0.08(2) Uiso 1 1 d . . . . .
H6 H 0.399(5) 0.608(4) 0.368(4) 0.036(11) Uiso 1 1 d . . . . .
H7 H 0.438(5) 0.728(5) 0.289(4) 0.040(13) Uiso 1 1 d . . . . .
H8 H 0.372(4) 0.757(4) -0.094(4) 0.031(10) Uiso 1 1 d . . . . .
H9 H 0.472(5) 0.958(5) -0.195(4) 0.044(13) Uiso 1 1 d . . . . .
H10 H 0.655(5) 0.996(5) -0.149(5) 0.043(13) Uiso 1 1 d . . . . .
H11 H 1.117(5) 0.563(5) 0.376(5) 0.053(14) Uiso 1 1 d . . . . .
H12 H 1.012(6) 0.522(5) 0.354(4) 0.043(13) Uiso 1 1 d . . . . .
H13 H 1.130(6) 0.546(5) 0.251(5) 0.055(15) Uiso 1 1 d . . . . .
H14 H 0.874(5) 0.982(5) 0.267(5) 0.047(13) Uiso 1 1 d . . . . .
H15 H 0.896(6) 0.946(6) 0.159(5) 0.060(16) Uiso 1 1 d . . . . .
H16 H 0.992(6) 1.006(6) 0.175(5) 0.056(15) Uiso 1 1 d . . . . .
H17 H 1.048(5) 0.789(4) 0.043(4) 0.040(12) Uiso 1 1 d . . . . .
H18 H 1.161(5) 0.715(5) 0.078(4) 0.034(11) Uiso 1 1 d . . . . .
H19 H 1.149(5) 0.848(5) 0.052(4) 0.035(12) Uiso 1 1 d . . . . .
H20 H 1.037(5) 0.859(5) 0.607(4) 0.043(12) Uiso 1 1 d . . . . .
H21 H 0.830(5) 0.797(5) 0.745(5) 0.053(14) Uiso 1 1 d . . . . .
H22 H 0.684(6) 0.702(5) 0.694(5) 0.047(14) Uiso 1 1 d . . . . .
H23 H 1.192(6) 0.804(4) -0.257(4) 0.066(19) Uiso 1 1 d D . . . .
H24 H 1.070(4) 0.739(11) -0.180(10) 0.23(7) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.138(3) . Y
Ru1 O2 2.081(2) . Y
Ru1 N1 1.916(3) . Y
Ru1 N2 2.080(3) . Y
Ru1 N3 2.113(3) . Y
Ru1 N4 2.113(3) . Y
Ru2 O6 2.094(2) . Y
Ru2 N5 1.913(3) . Y
Ru2 N6 2.081(3) . Y
Ru2 N7 2.119(3) . Y
Ru2 N8 2.115(3) . Y
Ru2 N9 2.106(3) . Y
O1 H1 0.87(2) . N
O2 C6 1.284(5) . Y
O3 C6 1.230(4) . Y
O4 C7 1.224(5) . Y
O5 C7 1.264(6) . Y
O6 C13 1.287(4) . Y
O7 C13 1.219(5) . Y
O8 C14 1.250(5) . Y
O9 C14 1.246(5) . Y
O10 H24 0.85(2) . N
O10 H23 0.86(2) . N
N1 N5 1.162(5) . Y
N2 C1 1.366(5) . Y
N2 C5 1.339(5) . Y
N3 H2 0.85(5) . N
N3 H3 0.90(7) . N
N3 H4 0.95(5) . N
N4 H5 0.79(7) . N
N4 H6 0.92(5) . N
N4 H7 0.82(5) . N
N6 C8 1.371(5) . Y
N6 C12 1.340(4) . Y
N7 H11 0.90(5) . N
N7 H12 0.82(5) . N
N7 H13 0.92(6) . N
N8 H14 0.89(5) . N
N8 H15 0.85(6) . N
N8 H16 0.88(6) . N
N9 H17 0.87(5) . N
N9 H18 0.91(5) . N
N9 H19 0.82(5) . N
C1 C2 1.379(5) . Y
C2 C3 1.386(7) . Y
C2 H8 1.00(4) . N
C3 H9 0.89(5) . N
C4 C3 1.364(7) . Y
C4 H10 0.81(5) . N
C5 C4 1.400(5) . Y
C5 C7 1.524(5) . Y
C6 C1 1.508(5) . Y
C8 C9 1.381(5) . Y
C9 C10 1.386(6) . Y
C9 H20 0.91(5) . N
C10 H21 0.91(5) . N
C11 C10 1.369(6) . Y
C11 H22 0.88(5) . N
C12 C11 1.400(5) . Y
C13 C8 1.514(5) . Y
C14 C12 1.514(5) . Y

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
O2 Ru1 O1 92.57(11) . . Y
O2 Ru1 N3 92.42(12) . . Y
O2 Ru1 N4 86.17(12) . . Y
N1 Ru1 O1 86.12(13) . . Y
N1 Ru1 O2 177.29(11) . . Y
N1 Ru1 N2 101.19(12) . . Y
N1 Ru1 N3 90.00(13) . . Y
N1 Ru1 N4 91.41(13) . . Y
N2 Ru1 O1 172.64(12) . . Y
N2 Ru1 O2 80.16(11) . . Y
N2 Ru1 N3 87.18(13) . . Y
N2 Ru1 N4 92.61(13) . . Y
N3 Ru1 N4 178.59(13) . . Y
N3 Ru1 O1 92.02(14) . . Y
N4 Ru1 O1 88.02(14) . . Y
O6 Ru2 N8 90.30(12) . . Y
O6 Ru2 N9 91.81(11) . . Y
O6 Ru2 N7 90.12(12) . . Y
N5 Ru2 O6 178.51(10) . . Y
N5 Ru2 N8 89.53(14) . . Y
N5 Ru2 N9 86.71(12) . . Y
N5 Ru2 N7 90.03(13) . . Y
N5 Ru2 N6 101.88(11) . . Y
N6 Ru2 O6 79.60(10) . . Y
N6 Ru2 N8 91.12(12) . . Y
N6 Ru2 N9 170.99(12) . . Y
N6 Ru2 N7 89.93(12) . . Y
N8 Ru2 N7 178.93(13) . . Y
N9 Ru2 N8 86.16(14) . . Y
N9 Ru2 N7 92.85(13) . . Y
Ru1 O1 H1 118(4) . . N
C6 O2 Ru1 114.7(2) . . Y
C13 O6 Ru2 116.1(2) . . Y
H24 O10 H23 112(5) . . N
N5 N1 Ru1 171.4(3) . . Y
C1 N2 Ru1 112.0(2) . . Y
C5 N2 Ru1 129.6(2) . . Y
C5 N2 C1 118.3(3) . . N
Ru1 N3 H2 111(3) . . N
Ru1 N3 H3 108(4) . . N
Ru1 N3 H4 113(3) . . N
H2 N3 H3 98(5) . . N
H2 N3 H4 110(4) . . N
H4 N3 H3 116(5) . . N
Ru1 N4 H5 102(5) . . N
Ru1 N4 H6 117(3) . . N
Ru1 N4 H7 112(3) . . N
H6 N4 H5 111(6) . . N
H6 N4 H7 105(4) . . N
H7 N4 H5 111(6) . . N
N1 N5 Ru2 171.6(3) . . Y
C8 N6 Ru2 112.1(2) . . Y
C12 N6 Ru2 129.4(2) . . Y
C12 N6 C8 118.4(3) . . N
Ru2 N7 H11 105(3) . . N
Ru2 N7 H12 107(3) . . N
Ru2 N7 H13 109(3) . . N
H12 N7 H11 105(5) . . N
H12 N7 H13 108(5) . . N
H13 N7 H11 121(5) . . N
Ru2 N8 H14 120(3) . . N
Ru2 N8 H15 101(4) . . N
Ru2 N8 H16 116(4) . . N
H14 N8 H15 115(5) . . N
H14 N8 H16 98(5) . . N
H15 N8 H16 105(5) . . N
Ru2 N9 H17 113(3) . . N
Ru2 N9 H18 107(3) . . N
Ru2 N9 H19 110(3) . . N
H17 N9 H19 109(4) . . N
H18 N9 H17 108(4) . . N
H18 N9 H19 109(4) . . N
N2 C1 C2 122.1(4) . . N
N2 C1 C6 116.0(3) . . N
C2 C1 C6 121.8(3) . . N
C1 C2 C3 118.9(4) . . N
C1 C2 H8 118(2) . . N
C3 C2 H8 123(2) . . N
C2 C3 H9 119(3) . . N
C4 C3 C2 119.2(4) . . N
C4 C3 H9 122(3) . . N
C3 C4 C5 119.7(4) . . N
C3 C4 H10 124(4) . . N
C5 C4 H10 116(4) . . N
N2 C5 C4 121.5(3) . . N
N2 C5 C7 120.9(3) . . N
C4 C5 C7 117.3(3) . . N
O2 C6 C1 116.1(3) . . Y
O3 C6 O2 124.3(4) . . Y
O3 C6 C1 119.5(3) . . Y
O4 C7 O5 127.4(4) . . Y
O4 C7 C5 118.3(4) . . Y
O5 C7 C5 114.1(4) . . Y
N6 C8 C9 121.8(4) . . N
N6 C8 C13 116.6(3) . . N
C9 C8 C13 121.5(3) . . N
C8 C9 C10 119.1(4) . . N
C8 C9 H20 120(3) . . N
C10 C9 H20 120(3) . . N
C9 C10 H21 117(3) . . N
C11 C10 C9 119.3(4) . . N
C11 C10 H21 123(3) . . N
C10 C11 C12 119.5(4) . . N
C10 C11 H22 121(3) . . N
C12 C11 H22 119(3) . . N
N6 C12 C11 121.6(3) . . N
N6 C12 C14 120.0(3) . . N
C11 C12 C14 118.2(3) . . N
O6 C13 C8 114.9(3) . . Y
O7 C13 O6 125.0(4) . . Y
O7 C13 C8 120.1(3) . . Y
O8 C14 C12 116.2(3) . . Y
O9 C14 O8 126.1(3) . . Y
O9 C14 C12 117.5(3) . . Y

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 O2 C6 C1 11.0(4) . . . . N
Ru1 O2 C6 O3 -168.3(3) . . . . N
Ru1 N2 C1 C2 -178.0(3) . . . . N
Ru1 N2 C1 C6 -0.1(4) . . . . N
Ru1 N2 C5 C4 -178.5(3) . . . . N
Ru1 N2 C5 C7 8.4(5) . . . . N
Ru2 O6 C13 O7 -178.7(3) . . . . N
Ru2 O6 C13 C8 2.7(4) . . . . N
Ru2 N6 C8 C9 172.8(4) . . . . N
Ru2 N6 C8 C13 -8.6(4) . . . . N
Ru2 N6 C12 C11 -170.9(3) . . . . N
Ru2 N6 C12 C14 14.0(5) . . . . N
O2 C6 C1 N2 -7.4(5) . . . . N
O2 C6 C1 C2 170.5(4) . . . . N
O3 C6 C1 N2 171.9(3) . . . . N
O3 C6 C1 C2 -10.2(5) . . . . N
O6 C13 C8 N6 4.1(5) . . . . N
O6 C13 C8 C9 -177.3(4) . . . . N
O7 C13 C8 N6 -174.6(4) . . . . N
O7 C13 C8 C9 4.0(7) . . . . N
O8 C14 C12 N6 71.0(4) . . . . N
O8 C14 C12 C11 -104.3(4) . . . . N
O9 C14 C12 N6 -113.4(4) . . . . N
O9 C14 C12 C11 71.3(5) . . . . N
N2 C5 C7 O4 -112.3(4) . . . . N
N2 C5 C7 O5 72.5(4) . . . . N
N2 C1 C2 C3 -3.8(6) . . . . N
N2 C5 C4 C3 -4.3(6) . . . . N
N6 C8 C9 C10 0.9(7) . . . . N
N6 C12 C11 C10 -3.2(7) . . . . N
C1 N2 C5 C4 4.3(5) . . . . N
C1 N2 C5 C7 -168.8(3) . . . . N
C1 C2 C3 C4 3.8(7) . . . . N
C4 C5 C7 O4 74.3(5) . . . . N
C4 C5 C7 O5 -100.9(4) . . . . N
C5 N2 C1 C6 177.6(3) . . . . N
C5 N2 C1 C2 -0.3(5) . . . . N
C5 C4 C3 C2 0.1(7) . . . . N
C6 C1 C2 C3 178.4(4) . . . . N
C7 C5 C4 C3 169.1(4) . . . . N
C8 N6 C12 C11 4.5(5) . . . . N
C8 N6 C12 C14 -170.6(3) . . . . N
C8 C9 C10 C11 0.5(8) . . . . N
C12 N6 C8 C9 -3.4(6) . . . . N
C12 N6 C8 C13 175.2(3) . . . . N
C12 N6 C8 C9 -3.4(6) . . . . N
C12 C11 C10 C9 0.5(8) . . . . N
C13 C8 C9 C10 -177.7(4) . . . . N
C14 C12 C11 C10 172.0(4) . . . . N

_smtbx_masks_special_details     
;
A solvent mask was calculated and 34 electrons were 
found in a volume of 127Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH3OH] per Asymmetric Unit 
which account for 36 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.010 0.439 0.185 9.5 0.4 ?
2 -0.010 0.561 0.815 9.5 0.3 ?
3 0.500 0.000 0.500 106.9 33.6 '2 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_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 1.356
_oxdiff_exptl_absorpt_empirical_full_min 0.770
