# 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_mo_en
_database_code_depnum_ccdc_archive 'CCDC 2402692'
loop_
_audit_author_name
_audit_author_address
'Artem Mikhailov'
;University of Lorraine
France
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_mo_en               
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: BASF/TWIN Refinement has been applied
;
# Added during the CSD deposition process: Wednesday 09 April 2025 05:57 PM
# end Validation Reply Form

_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(I), C4 H17 N5 O2 Ru'
_chemical_formula_sum            'C4 H17 I2 N5 O2 Ru'
_chemical_formula_weight         522.09
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
I I -0.4742 1.8119 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.3577(7)
_cell_length_b                   9.1809(7)
_cell_length_c                   9.5836(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.233(2)
_cell_angle_gamma                90
_cell_volume                     689.98(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8108
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.578
_exptl_absorpt_coefficient_mu    5.600
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 25324 reflections, Rint = 0.0616
 (12250 with I > 3sig(I), Rint = 0.0400)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.513
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             484
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2971
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.517
_diffrn_reflns_theta_min         2.597
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                2553
_reflns_number_total             2895
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.882
_refine_diff_density_rms         0.188
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2895
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0656P)²+0.5336P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0945
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Rotating group:
 O2(H2)
2.b Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C4(H4C,H4D), C2(H2A,H2B), N5(H5A,H5B), N3(H3A,H3B), N2(H2C,H2D),
 C1(H1A,H1B), C3(H3C,H3D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
I1 I 0.69327(6) 0.55536(6) 0.23763(6) 0.02059(17) Uani 1 1 d . . . . .
I2 I 0.89796(6) 0.55736(6) 0.75977(6) 0.02070(17) Uani 1 1 d . . . . .
Ru1 Ru 0.28952(7) 0.53711(8) 0.49792(6) 0.01213(18) Uani 1 1 d . . . . .
O2 O 0.4733(8) 0.6712(7) 0.4991(8) 0.0180(13) Uani 1 1 d . . . . .
H2 H 0.567507 0.622809 0.494954 0.027 Uiso 1 1 d R U . . .
N4 N 0.4676(9) 0.4221(9) 0.6744(8) 0.0167(15) Uani 1 1 d . . . . .
H4A H 0.452122 0.324511 0.658908 0.020 Uiso 1 1 calc R U . . .
H4B H 0.575541 0.444527 0.679431 0.020 Uiso 1 1 calc R U . . .
O1 O 0.0294(8) 0.3295(8) 0.4995(9) 0.0237(15) Uani 1 1 d . . . . .
C4 C 0.4136(15) 0.6253(11) 0.8165(12) 0.024(2) Uani 1 1 d . . . . .
H4C H 0.382222 0.652699 0.903604 0.029 Uiso 1 1 calc R U . . .
H4D H 0.519002 0.678261 0.822616 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1912(15) 0.4700(11) 0.1772(12) 0.023(2) Uani 1 1 d . . . . .
H2A H 0.225598 0.443428 0.091525 0.027 Uiso 1 1 calc R U . . .
H2B H 0.083045 0.419420 0.166682 0.027 Uiso 1 1 calc R U . . .
N5 N 0.2723(9) 0.6647(9) 0.6756(8) 0.0178(16) Uani 1 1 d . . . . .
H5A H 0.279576 0.760756 0.655279 0.021 Uiso 1 1 calc R U . . .
H5B H 0.169867 0.649139 0.686733 0.021 Uiso 1 1 calc R U . . .
N3 N 0.3280(9) 0.4259(9) 0.3208(8) 0.0183(16) Uani 1 1 d . . . . .
H3A H 0.432632 0.448132 0.317168 0.022 Uiso 1 1 calc R U . . .
H3B H 0.323637 0.328056 0.334340 0.022 Uiso 1 1 calc R U . . .
N2 N 0.1338(9) 0.6678(8) 0.3203(8) 0.0160(15) Uani 1 1 d . . . . .
H2C H 0.021972 0.651802 0.306706 0.019 Uiso 1 1 calc R U . . .
H2D H 0.156835 0.763611 0.342379 0.019 Uiso 1 1 calc R U . . .
N1 N 0.1259(9) 0.4178(9) 0.4978(8) 0.0173(16) Uani 1 1 d . . . . .
C1 C 0.1678(15) 0.6305(12) 0.1812(13) 0.026(2) Uani 1 1 d . . . . .
H1A H 0.070881 0.661939 0.093084 0.031 Uiso 1 1 calc R U . . .
H1B H 0.271827 0.681294 0.179928 0.031 Uiso 1 1 calc R U . . .
C3 C 0.4433(14) 0.4630(12) 0.8166(12) 0.025(2) Uani 1 1 d . . . . .
H3C H 0.545708 0.436149 0.902082 0.030 Uiso 1 1 calc R U . . .
H3D H 0.344174 0.410202 0.825829 0.030 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 O2 1.966(6) . ?
Ru1 N4 2.110(7) . ?
Ru1 N5 2.112(8) . ?
Ru1 N3 2.099(8) . ?
Ru1 N2 2.121(7) . ?
Ru1 N1 1.752(8) . ?
O2 H2 0.9164 . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C3 1.493(13) . ?
O1 N1 1.148(10) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C4 N5 1.499(13) . ?
C4 C3 1.510(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 N3 1.509(12) . ?
C2 C1 1.489(14) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N2 C1 1.495(13) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?

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 N4 88.6(3) . . ?
O2 Ru1 N5 85.4(3) . . ?
O2 Ru1 N3 88.3(3) . . ?
O2 Ru1 N2 84.9(3) . . ?
N4 Ru1 N5 81.8(3) . . ?
N4 Ru1 N2 173.5(3) . . ?
N5 Ru1 N2 98.0(3) . . ?
N3 Ru1 N4 98.2(3) . . ?
N3 Ru1 N5 173.7(3) . . ?
N3 Ru1 N2 81.3(3) . . ?
N1 Ru1 O2 179.7(3) . . ?
N1 Ru1 N4 91.3(3) . . ?
N1 Ru1 N5 94.4(3) . . ?
N1 Ru1 N3 91.9(3) . . ?
N1 Ru1 N2 95.2(3) . . ?
Ru1 O2 H2 112.2 . . ?
Ru1 N4 H4A 109.9 . . ?
Ru1 N4 H4B 109.9 . . ?
H4A N4 H4B 108.3 . . ?
C3 N4 Ru1 108.9(6) . . ?
C3 N4 H4A 109.9 . . ?
C3 N4 H4B 109.9 . . ?
H4C C4 H4D 108.4 . . ?
N5 C4 H4C 110.0 . . ?
N5 C4 H4D 110.0 . . ?
N5 C4 C3 108.4(9) . . ?
C3 C4 H4C 110.0 . . ?
C3 C4 H4D 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N3 C2 H2A 110.1 . . ?
N3 C2 H2B 110.1 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
C1 C2 N3 107.9(9) . . ?
Ru1 N5 H5A 109.7 . . ?
Ru1 N5 H5B 109.7 . . ?
C4 N5 Ru1 109.9(6) . . ?
C4 N5 H5A 109.7 . . ?
C4 N5 H5B 109.7 . . ?
H5A N5 H5B 108.2 . . ?
Ru1 N3 H3A 109.9 . . ?
Ru1 N3 H3B 109.9 . . ?
C2 N3 Ru1 109.1(6) . . ?
C2 N3 H3A 109.9 . . ?
C2 N3 H3B 109.9 . . ?
H3A N3 H3B 108.3 . . ?
Ru1 N2 H2C 109.8 . . ?
Ru1 N2 H2D 109.8 . . ?
H2C N2 H2D 108.2 . . ?
C1 N2 Ru1 109.5(6) . . ?
C1 N2 H2C 109.8 . . ?
C1 N2 H2D 109.8 . . ?
O1 N1 Ru1 173.7(7) . . ?
C2 C1 N2 108.4(9) . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N2 C1 H1A 110.0 . . ?
N2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N4 C3 C4 108.8(9) . . ?
N4 C3 H3C 109.9 . . ?
N4 C3 H3D 109.9 . . ?
C4 C3 H3C 109.9 . . ?
C4 C3 H3D 109.9 . . ?
H3C C3 H3D 108.3 . . ?

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 N4 C3 C4 -41.7(10) . . . . ?
Ru1 N2 C1 C2 39.1(11) . . . . ?
N5 C4 C3 N4 52.3(11) . . . . ?
N3 C2 C1 N2 -54.0(12) . . . . ?
C1 C2 N3 Ru1 42.7(10) . . . . ?
C3 C4 N5 Ru1 -37.1(10) . . . . ?

_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_appolinaire_xtal1
_database_code_depnum_ccdc_archive 'CCDC 2402694'
loop_
_audit_author_name
_audit_author_address
'Artem Mikhailov'
;University of Lorraine
France
;
_audit_update_record             
;
2025-04-23 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2025-04-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H18 N5 O2 Ru, 3(N O3)'
_chemical_formula_sum            'C4 H18 N8 O11 Ru'
_chemical_formula_weight         455.33
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.3314(2)
_cell_length_b                   11.8505(3)
_cell_length_c                   13.4342(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1485.58(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19322
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.7000
_cell_measurement_theta_min      2.2250
_shelx_estimated_absorpt_T_max   0.895
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    1.134
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.036
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            28532
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.895
_diffrn_reflns_theta_min         2.292
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  54.00   1.00    7.50    --  -19.50  57.00 120.00  103
  2  ω    -49.00  54.00   1.00    7.50    --  -19.50  57.00   0.00  103
  3  ω     -9.00  95.00   1.00    7.50    --   20.91  57.00 -90.00  104
  4  ω    -49.00  54.00   1.00    7.50    --  -19.50  57.00-120.00  103
  5  ω     -9.00  95.00   1.00    7.50    --   20.91  57.00 150.00  104
  6  ω     -9.00  95.00   1.00    7.50    --   20.91  57.00  60.00  104
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.740
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.914
_reflns_number_gt                5086
_reflns_number_total             5212
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.805
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 2132 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.016(8)
_refine_ls_extinction_coef       0.0034(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         5212
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0193
_refine_ls_R_factor_gt           0.0183
_refine_ls_restrained_S_all      1.040
_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)+(0.0197P)²+0.6508P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0425
_refine_ls_wR_factor_ref         0.0433
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O9A-N8 = O10A-N8 = O11A-N8
 1.25 with sigma of 0.002
 O11A-O9A
 2.15 with sigma of 0.004
 O9A-O10A
 2.15 with sigma of 0.004
 O11A-O10A
 2.15 with sigma of 0.004
 Ru1-H2A \\sim Ru1-H2B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O10A) = Uanis(O10)
Uanis(O11) = Uanis(O11A)
Uanis(O9A) = Uanis(O9)
4. Others
 Sof(O11A)=Sof(O10A)=Sof(O9A)=1-FVAR(1)
 Sof(O9)=Sof(O10)=Sof(O11)=FVAR(1)
5.a Free rotating group:
 O2(H2A,H2B)
5.b Secondary CH2 refined with riding coordinates:
 N5(H5A,H5B), N2(H2C,H2D), N4(H4A,H4B), N3(H3A,H3B), C4(H4C,H4D), C1(H1A,H1B),
 C2(H2E,H2F), C3(H3C,H3D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.56975(2) 0.49403(2) 0.48684(2) 0.00765(4) Uani 1 1 d D . . . .
O2 O 0.58552(16) 0.66327(11) 0.51406(11) 0.0133(3) Uani 1 1 d G . . . .
H2A H 0.552832 0.716414 0.475557 0.020 Uiso 1 1 d DG U . . .
H2B H 0.610020 0.697974 0.568538 0.020 Uiso 1 1 d DG U . . .
O6 O 0.51610(18) 0.71144(14) 0.27636(12) 0.0169(3) Uani 1 1 d . . . . .
O1 O 0.55318(17) 0.25760(12) 0.44012(12) 0.0158(3) Uani 1 1 d . . . . .
O8 O 0.47197(19) 0.88989(14) 0.25641(13) 0.0205(3) Uani 1 1 d . . . . .
O9 O 0.6427(4) 0.6145(2) 0.7303(3) 0.0175(5) Uani 0.850(15) 1 d . . P A 1
O10 O 0.6571(4) 0.7562(3) 0.83282(17) 0.0176(5) Uani 0.850(15) 1 d . . P A 1
N6 N 0.7012(2) 0.21567(16) 0.68364(15) 0.0155(4) Uani 1 1 d . . . . .
N8 N 0.6502(2) 0.72108(17) 0.74648(14) 0.0148(3) Uani 1 1 d D . . . .
N5 N 0.76192(17) 0.47453(14) 0.56606(12) 0.0105(3) Uani 1 1 d . . . . .
H5A H 0.777469 0.535903 0.605310 0.013 Uiso 1 1 calc R U . . .
H5B H 0.756877 0.412422 0.605750 0.013 Uiso 1 1 calc R U . . .
N2 N 0.43015(17) 0.48322(13) 0.60977(11) 0.0102(3) Uani 1 1 d . . . . .
H2C H 0.446418 0.417876 0.643509 0.012 Uiso 1 1 calc R U . . .
H2D H 0.446301 0.541957 0.651936 0.012 Uiso 1 1 calc R U . . .
O5 O 0.75268(19) 0.21672(16) 0.59720(13) 0.0239(4) Uani 1 1 d . . . . .
O7 O 0.4765(2) 0.81860(14) 0.40462(12) 0.0220(4) Uani 1 1 d . . . . .
N4 N 0.71241(19) 0.52999(14) 0.36994(12) 0.0111(3) Uani 1 1 d . . . . .
H4A H 0.713475 0.471708 0.325844 0.013 Uiso 1 1 calc R U . . .
H4B H 0.683392 0.593213 0.337212 0.013 Uiso 1 1 calc R U . . .
N7 N 0.48911(19) 0.80641(16) 0.31045(13) 0.0123(3) Uani 1 1 d . . . . .
O4 O 0.6602(2) 0.30709(17) 0.72037(16) 0.0272(4) Uani 1 1 d . . . . .
O11 O 0.6485(3) 0.7845(3) 0.6717(3) 0.0208(7) Uani 0.850(15) 1 d . . P A 1
N3 N 0.37752(18) 0.53419(14) 0.41188(12) 0.0110(3) Uani 1 1 d . . . . .
H3A H 0.392592 0.591957 0.368496 0.013 Uiso 1 1 calc R U . . .
H3B H 0.345798 0.473328 0.376942 0.013 Uiso 1 1 calc R U . . .
O3 O 0.6940(2) 0.12535(19) 0.72910(18) 0.0406(6) Uani 1 1 d . . . . .
N1 N 0.55929(18) 0.35114(14) 0.45932(12) 0.0102(3) Uani 1 1 d . . . . .
C4 C 0.8812(2) 0.46186(17) 0.49321(15) 0.0134(3) Uani 1 1 d . . . . .
H4C H 0.880850 0.384735 0.464891 0.016 Uiso 1 1 calc R U . . .
H4D H 0.974369 0.474463 0.526600 0.016 Uiso 1 1 calc R U . . .
C1 C 0.2785(2) 0.48626(18) 0.57391(14) 0.0124(3) Uani 1 1 d . . . . .
H1A H 0.214265 0.510819 0.628415 0.015 Uiso 1 1 calc R U . . .
H1B H 0.248395 0.410055 0.552129 0.015 Uiso 1 1 calc R U . . .
C2 C 0.2690(2) 0.56772(16) 0.48813(16) 0.0131(3) Uani 1 1 d . . . . .
H2E H 0.171658 0.565655 0.458835 0.016 Uiso 1 1 calc R U . . .
H2F H 0.288184 0.645464 0.511562 0.016 Uiso 1 1 calc R U . . .
C3 C 0.8599(2) 0.54759(18) 0.41179(16) 0.0145(4) Uani 1 1 d . . . . .
H3C H 0.869026 0.624930 0.438912 0.017 Uiso 1 1 calc R U . . .
H3D H 0.932851 0.537331 0.359084 0.017 Uiso 1 1 calc R U . . .
O11A O 0.652(2) 0.8107(9) 0.6970(13) 0.0208(7) Uani 0.150(15) 1 d D . P A 2
O10A O 0.658(3) 0.7289(16) 0.8390(3) 0.0176(5) Uani 0.150(15) 1 d D . P A 2
O9A O 0.652(2) 0.6280(8) 0.7045(13) 0.0175(5) Uani 0.150(15) 1 d D . P A 2


_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 O2 2.0439(13) . ?
Ru1 N5 2.0980(16) . ?
Ru1 N2 2.1074(16) . ?
Ru1 N4 2.1023(17) . ?
Ru1 N3 2.1114(17) . ?
Ru1 N1 1.7360(16) . ?
O2 H2A 0.8702 . ?
O2 H2B 0.8701 . ?
O6 N7 1.241(2) . ?
O1 N1 1.140(2) . ?
O8 N7 1.237(2) . ?
O9 N8 1.284(3) . ?
O10 N8 1.234(3) . ?
N6 O5 1.257(3) . ?
N6 O4 1.250(3) . ?
N6 O3 1.234(3) . ?
N8 O11 1.254(3) . ?
N8 O11A 1.253(3) . ?
N8 O10A 1.249(3) . ?
N8 O9A 1.239(3) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C4 1.489(3) . ?
N2 H2C 0.9100 . ?
N2 H2D 0.9100 . ?
N2 C1 1.495(2) . ?
O7 N7 1.279(2) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C3 1.501(3) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C2 1.494(3) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C4 C3 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.506(3) . ?
C2 H2E 0.9900 . ?
C2 H2F 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?

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 N5 87.47(6) . . ?
O2 Ru1 N2 87.94(6) . . ?
O2 Ru1 N4 83.64(6) . . ?
O2 Ru1 N3 85.72(6) . . ?
N5 Ru1 N2 97.13(6) . . ?
N5 Ru1 N4 81.96(6) . . ?
N5 Ru1 N3 173.16(6) . . ?
N2 Ru1 N3 82.09(6) . . ?
N4 Ru1 N2 171.55(6) . . ?
N4 Ru1 N3 97.82(6) . . ?
N1 Ru1 O2 177.82(7) . . ?
N1 Ru1 N5 92.79(7) . . ?
N1 Ru1 N2 94.18(7) . . ?
N1 Ru1 N4 94.26(7) . . ?
N1 Ru1 N3 94.04(7) . . ?
Ru1 O2 H2A 125.4 . . ?
Ru1 O2 H2B 129.3 . . ?
H2A O2 H2B 104.5 . . ?
O4 N6 O5 118.2(2) . . ?
O3 N6 O5 119.1(2) . . ?
O3 N6 O4 122.6(2) . . ?
O10 N8 O9 119.59(19) . . ?
O10 N8 O11 123.4(2) . . ?
O11 N8 O9 116.96(19) . . ?
O10A N8 O11A 117.7(4) . . ?
O9A N8 O11A 120.9(4) . . ?
O9A N8 O10A 121.2(4) . . ?
Ru1 N5 H5A 110.0 . . ?
Ru1 N5 H5B 110.0 . . ?
H5A N5 H5B 108.4 . . ?
C4 N5 Ru1 108.43(12) . . ?
C4 N5 H5A 110.0 . . ?
C4 N5 H5B 110.0 . . ?
Ru1 N2 H2C 109.8 . . ?
Ru1 N2 H2D 109.8 . . ?
H2C N2 H2D 108.3 . . ?
C1 N2 Ru1 109.33(10) . . ?
C1 N2 H2C 109.8 . . ?
C1 N2 H2D 109.8 . . ?
Ru1 N4 H4A 109.8 . . ?
Ru1 N4 H4B 109.8 . . ?
H4A N4 H4B 108.3 . . ?
C3 N4 Ru1 109.20(12) . . ?
C3 N4 H4A 109.8 . . ?
C3 N4 H4B 109.8 . . ?
O6 N7 O7 119.09(18) . . ?
O8 N7 O6 122.33(18) . . ?
O8 N7 O7 118.56(18) . . ?
Ru1 N3 H3A 110.1 . . ?
Ru1 N3 H3B 110.1 . . ?
H3A N3 H3B 108.4 . . ?
C2 N3 Ru1 107.99(12) . . ?
C2 N3 H3A 110.1 . . ?
C2 N3 H3B 110.1 . . ?
O1 N1 Ru1 179.14(17) . . ?
N5 C4 H4C 110.1 . . ?
N5 C4 H4D 110.1 . . ?
N5 C4 C3 108.10(16) . . ?
H4C C4 H4D 108.4 . . ?
C3 C4 H4C 110.1 . . ?
C3 C4 H4D 110.1 . . ?
N2 C1 H1A 110.0 . . ?
N2 C1 H1B 110.0 . . ?
N2 C1 C2 108.53(15) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N3 C2 C1 108.31(15) . . ?
N3 C2 H2E 110.0 . . ?
N3 C2 H2F 110.0 . . ?
C1 C2 H2E 110.0 . . ?
C1 C2 H2F 110.0 . . ?
H2E C2 H2F 108.4 . . ?
N4 C3 C4 107.42(16) . . ?
N4 C3 H3C 110.2 . . ?
N4 C3 H3D 110.2 . . ?
C4 C3 H3C 110.2 . . ?
C4 C3 H3D 110.2 . . ?
H3C C3 H3D 108.5 . . ?

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 N5 C4 C3 43.52(17) . . . . ?
Ru1 N2 C1 C2 -37.75(18) . . . . ?
Ru1 N4 C3 C4 39.62(18) . . . . ?
Ru1 N3 C2 C1 -43.35(17) . . . . ?
N5 C4 C3 N4 -55.2(2) . . . . ?
N2 C1 C2 N3 54.2(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
;
####################################################################### 
# 
# 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_gs2
_database_code_depnum_ccdc_archive 'CCDC 2402700'
loop_
_audit_author_name
_audit_author_address
'Artem Mikhailov'
;University of Lorraine
France
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H17 N5 O2 Ru, H2 O, 2(N O3)'
_chemical_formula_sum            'C4 H19 N7 O9 Ru'
_chemical_formula_weight         410.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 N7 O8 C4 H17'
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                   8.4249(3)
_cell_length_b                   17.5864(5)
_cell_length_c                   9.3788(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.997(3)
_cell_angle_gamma                90
_cell_volume                     1389.39(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19355
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.2470
_cell_measurement_theta_min      2.2680
_shelx_estimated_absorpt_T_max   0.943
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    1.188
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_size_rad          0.400
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0941
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            43223
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.316
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  14.00   1.00    7.50    --  -19.66 -77.00-120.00   56
  2  ω    -42.00  14.00   1.00    7.50    --  -19.66 -77.00  90.00   56
  3  ω   -110.00 -61.00   1.00    7.50    --  -19.66-178.00 120.00   49
  4  ω   -108.00 -58.00   1.00    7.50    --  -19.66 178.00 -60.00   50
  5  ω    -68.00 110.00   1.00    7.50    --   20.91   0.00-180.00  178
  6  ω    -25.00 102.00   1.00    7.50    --   20.91  19.00  90.00  127
  7  ω    -53.00  21.00   1.00    7.50    --  -19.66  77.00  30.00   74
  8  ω   -108.00 -58.00   1.00    7.50    --  -19.66 178.00-120.00   50
  9  ω    -96.00   7.00   1.00    7.50    --  -19.66 -37.00 -90.00  103
 10  ω    -15.00  63.00   1.00    7.50    --   20.91 -99.00 120.00   78
 11  ω     -5.00  97.00   1.00    7.50    --   20.91  37.00 -90.00  102
 12  ω    -42.00  14.00   1.00    7.50    --  -19.66 -77.00  30.00   56
 13  ω    -88.00 -36.00   1.00    7.50    --  -19.66 143.00-131.00   52
 14  ω    -96.00   7.00   1.00    7.50    --  -19.66 -37.00-180.00  103
 15  ω    -15.00  63.00   1.00    7.50    --   20.91 -99.00-150.00   78
 16  ω    -42.00  55.00   1.00    7.50    --   20.91 -77.00   0.00   97
 17  ω    -15.00  63.00   1.00    7.50    --   20.91 -99.00  60.00   78
 18  ω     39.00 111.00   1.00    7.50    --   20.91 178.00-150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0271689000
_diffrn_orient_matrix_UB_12      0.0377587000
_diffrn_orient_matrix_UB_13      -0.0108127000
_diffrn_orient_matrix_UB_21      0.0775529000
_diffrn_orient_matrix_UB_22      0.0138883000
_diffrn_orient_matrix_UB_23      0.0148994000
_diffrn_orient_matrix_UB_31      0.0182430000
_diffrn_orient_matrix_UB_32      -0.0027650000
_diffrn_orient_matrix_UB_33      -0.0734027000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2431
_reflns_number_total             2838
_reflns_odcompleteness_completeness 99.97
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.084
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     194
_refine_ls_number_reflns         2838
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      1.081
_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)+(0.0148P)²+3.0030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0633
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O3(H3E,H3F)
2.b Rotating group:
 O2(H2)
2.c Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N5(H5A,H5B), N2(H2A,H2B), N4(H4A,H4B), C1(H1A,H1B), C2(H2C,H2D),
 C3(H3C,H3D), C4(H4C,H4D)
;
_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 0.28155(3) 0.62470(2) 0.72778(2) 0.01089(8) Uani 1 1 d . . . . .
O2 O 0.4365(2) 0.54193(11) 0.7546(2) 0.0163(4) Uani 1 1 d . . . . .
H2 H 0.530507 0.561316 0.770750 0.025 Uiso 1 1 d R U . . .
O1 O 0.0544(3) 0.74628(12) 0.6809(2) 0.0208(5) Uani 1 1 d . . . . .
O3 O 0.3918(3) 0.41465(13) 0.9202(2) 0.0236(5) Uani 1 1 d G . . . .
H3E H 0.405630 0.454576 0.867164 0.035 Uiso 1 1 d G U . . .
H3F H 0.319396 0.388317 0.874981 0.035 Uiso 1 1 d G U . . .
O9 O -0.0731(3) 0.56323(12) 0.3218(2) 0.0244(5) Uani 1 1 d . . . . .
N3 N 0.3676(3) 0.67073(13) 0.9202(2) 0.0127(5) Uani 1 1 d . . . . .
H3A H 0.460968 0.648037 0.945691 0.015 Uiso 1 1 calc R U . . .
H3B H 0.385457 0.721439 0.909788 0.015 Uiso 1 1 calc R U . . .
O5 O 0.8892(3) 0.67811(14) 0.9274(2) 0.0261(5) Uani 1 1 d . . . . .
O8 O -0.0709(3) 0.66071(14) 0.4612(2) 0.0317(6) Uani 1 1 d . . . . .
O7 O -0.1663(3) 0.67162(14) 0.2488(3) 0.0355(6) Uani 1 1 d . . . . .
O4 O 0.6810(3) 0.71803(14) 0.8104(3) 0.0300(6) Uani 1 1 d . . . . .
N5 N 0.2203(3) 0.56614(14) 0.5384(2) 0.0167(5) Uani 1 1 d . . . . .
H5A H 0.243951 0.515917 0.548464 0.020 Uiso 1 1 calc R U . . .
H5B H 0.114043 0.570407 0.520971 0.020 Uiso 1 1 calc R U . . .
O6 O 0.7730(3) 0.60453(15) 0.7711(3) 0.0311(6) Uani 1 1 d . . . . .
N2 N 0.1364(3) 0.56356(14) 0.8691(2) 0.0138(5) Uani 1 1 d . . . . .
H2A H 0.033751 0.578856 0.857973 0.017 Uiso 1 1 calc R U . . .
H2B H 0.141385 0.513018 0.848850 0.017 Uiso 1 1 calc R U . . .
N1 N 0.1424(3) 0.69692(14) 0.7001(2) 0.0146(5) Uani 1 1 d . . . . .
N7 N -0.1034(3) 0.63196(14) 0.3432(3) 0.0160(5) Uani 1 1 d . . . . .
N4 N 0.4484(3) 0.67533(14) 0.5915(3) 0.0184(5) Uani 1 1 d . . . . .
H4A H 0.412401 0.721517 0.561484 0.022 Uiso 1 1 calc R U . . .
H4B H 0.542357 0.682196 0.639039 0.022 Uiso 1 1 calc R U . . .
N6 N 0.7810(3) 0.66677(16) 0.8360(3) 0.0229(6) Uani 1 1 d . . . . .
C1 C 0.1907(4) 0.57697(17) 1.0193(3) 0.0167(6) Uani 1 1 d . . . . .
H1A H 0.277777 0.541392 1.044788 0.020 Uiso 1 1 calc R U . . .
H1B H 0.102026 0.568197 1.085162 0.020 Uiso 1 1 calc R U . . .
C2 C 0.2482(4) 0.65786(17) 1.0323(3) 0.0174(6) Uani 1 1 d . . . . .
H2C H 0.158170 0.693525 1.019336 0.021 Uiso 1 1 calc R U . . .
H2D H 0.296568 0.666471 1.127845 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4709(4) 0.62434(19) 0.4672(3) 0.0237(7) Uani 1 1 d . . . . .
H3C H 0.536526 0.579950 0.495469 0.028 Uiso 1 1 calc R U . . .
H3D H 0.525528 0.651900 0.390214 0.028 Uiso 1 1 calc R U . . .
C4 C 0.3095(4) 0.5985(2) 0.4162(3) 0.0239(7) Uani 1 1 d . . . . .
H4C H 0.250217 0.642092 0.374858 0.029 Uiso 1 1 calc R U . . .
H4D H 0.320868 0.559464 0.341017 0.029 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 O2 1.969(2) . ?
Ru1 N3 2.096(2) . ?
Ru1 N5 2.109(2) . ?
Ru1 N2 2.113(2) . ?
Ru1 N1 1.745(3) . ?
Ru1 N4 2.113(2) . ?
O2 H2 0.8730 . ?
O1 N1 1.154(3) . ?
O3 H3E 0.8697 . ?
O3 H3F 0.8702 . ?
O9 N7 1.252(3) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C2 1.485(3) . ?
O5 N6 1.257(3) . ?
O8 N7 1.243(3) . ?
O7 N7 1.238(3) . ?
O4 N6 1.254(3) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C4 1.495(4) . ?
O6 N6 1.254(4) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C1 1.492(4) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C3 1.485(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.507(4) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.504(5) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?

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 N3 87.53(9) . . ?
O2 Ru1 N5 84.17(9) . . ?
O2 Ru1 N2 86.19(9) . . ?
O2 Ru1 N4 86.68(9) . . ?
N3 Ru1 N5 171.70(10) . . ?
N3 Ru1 N2 81.47(9) . . ?
N3 Ru1 N4 97.72(9) . . ?
N5 Ru1 N2 98.27(9) . . ?
N5 Ru1 N4 81.50(10) . . ?
N1 Ru1 O2 178.53(10) . . ?
N1 Ru1 N3 93.93(10) . . ?
N1 Ru1 N5 94.36(10) . . ?
N1 Ru1 N2 93.97(10) . . ?
N1 Ru1 N4 93.17(11) . . ?
N4 Ru1 N2 172.85(10) . . ?
Ru1 O2 H2 109.3 . . ?
H3E O3 H3F 104.5 . . ?
Ru1 N3 H3A 109.9 . . ?
Ru1 N3 H3B 109.9 . . ?
H3A N3 H3B 108.3 . . ?
C2 N3 Ru1 108.78(17) . . ?
C2 N3 H3A 109.9 . . ?
C2 N3 H3B 109.9 . . ?
Ru1 N5 H5A 109.7 . . ?
Ru1 N5 H5B 109.7 . . ?
H5A N5 H5B 108.2 . . ?
C4 N5 Ru1 109.93(19) . . ?
C4 N5 H5A 109.7 . . ?
C4 N5 H5B 109.7 . . ?
Ru1 N2 H2A 109.7 . . ?
Ru1 N2 H2B 109.7 . . ?
H2A N2 H2B 108.2 . . ?
C1 N2 Ru1 109.89(17) . . ?
C1 N2 H2A 109.7 . . ?
C1 N2 H2B 109.7 . . ?
O1 N1 Ru1 177.8(2) . . ?
O8 N7 O9 119.5(2) . . ?
O7 N7 O9 121.0(2) . . ?
O7 N7 O8 119.5(3) . . ?
Ru1 N4 H4A 110.0 . . ?
Ru1 N4 H4B 110.0 . . ?
H4A N4 H4B 108.4 . . ?
C3 N4 Ru1 108.41(18) . . ?
C3 N4 H4A 110.0 . . ?
C3 N4 H4B 110.0 . . ?
O4 N6 O5 119.6(3) . . ?
O6 N6 O5 120.1(3) . . ?
O6 N6 O4 120.3(3) . . ?
N2 C1 H1A 110.0 . . ?
N2 C1 H1B 110.0 . . ?
N2 C1 C2 108.5(2) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N3 C2 C1 107.9(2) . . ?
N3 C2 H2C 110.1 . . ?
N3 C2 H2D 110.1 . . ?
C1 C2 H2C 110.1 . . ?
C1 C2 H2D 110.1 . . ?
H2C C2 H2D 108.4 . . ?
N4 C3 H3C 110.2 . . ?
N4 C3 H3D 110.2 . . ?
N4 C3 C4 107.7(2) . . ?
H3C C3 H3D 108.5 . . ?
C4 C3 H3C 110.2 . . ?
C4 C3 H3D 110.2 . . ?
N5 C4 C3 109.6(2) . . ?
N5 C4 H4C 109.8 . . ?
N5 C4 H4D 109.8 . . ?
C3 C4 H4C 109.8 . . ?
C3 C4 H4D 109.8 . . ?
H4C C4 H4D 108.2 . . ?

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 N3 C2 C1 44.8(3) . . . . ?
Ru1 N5 C4 C3 33.8(3) . . . . ?
Ru1 N2 C1 C2 35.4(3) . . . . ?
Ru1 N4 C3 C4 45.1(3) . . . . ?
N2 C1 C2 N3 -53.1(3) . . . . ?
N4 C3 C4 N5 -52.4(3) . . . . ?

_olex2_date_sample_data_collection 2023-03-15
_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 3.841
_oxdiff_exptl_absorpt_empirical_full_min 0.256
####################################################################### 
# 
# 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_[ruen2(on)oh]-ms2_2nd_auto
_database_code_depnum_ccdc_archive 'CCDC 2402697'
loop_
_audit_author_name
_audit_author_address
'Artem Mikhailov'
;University of Lorraine
France
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_[ruen2(on)oh]-ms2_2nd_auto 
;
PROBLEM: Short Inter D...A Contact  O3       ..N1A      .       2.54 Ang.
RESPONSE: Short interatomic contact
;
_vrf_PLAT987_[ruen2(on)oh]-ms2_2nd_auto 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: BASF/TWIN Refinement has been done
;
# Added during the CSD deposition process: Wednesday 09 April 2025 07:03 PM
# end Validation Reply Form

_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H17 N5 O2 Ru, 2(N O3)'
_chemical_formula_sum            'C4 H17 N7 O8 Ru'
_chemical_formula_weight         392.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.7896(2)
_cell_length_b                   9.1067(2)
_cell_length_c                   16.5846(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1327.50(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27751
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      31.1226
_cell_measurement_theta_min      2.2364
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.234
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
"CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm."
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.963
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            56294
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.123
_diffrn_reflns_theta_min         2.456
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.755
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                3932
_reflns_number_total             4156
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.842
_refine_diff_density_rms         0.106
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4156
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0286
_refine_ls_restrained_S_all      1.075
_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)+(0.0317P)²+1.8293P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0689
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O1-N1
 1.151 with sigma of 0.0001
 Ru1-N1
 1.745 with sigma of 0.0001
3. Uiso/Uaniso restraints and constraints
Uanis(N1A) \\sim Ueq, Uanis(O1A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.02
4. Others
 Sof(C3)=Sof(H3C)=Sof(H3D)=Sof(C4)=Sof(H4C)=Sof(H4D)=1-FVAR(1)
 Sof(C5)=Sof(H5C)=Sof(H5D)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(1)
 Sof(N1A)=Sof(O1A)=1-FVAR(2)
 Sof(O1)=Sof(N1)=FVAR(2)
5.a Rotating group:
 O2(H2)
5.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N2(H2A,H2B), C1(H1A,H1B), C2(H2C,H2D),
 C5(H5C,H5D), C6(H6A,H6B), C3(H3C,H3D), C4(H4C,H4D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.78490(3) 0.70898(3) 0.74609(2) 0.01215(7) Uani 1 1 d D . . . .
O2 O 0.9569(3) 0.8452(3) 0.74228(19) 0.0176(5) Uani 1 1 d . . . . .
H2 H 1.040331 0.798213 0.729044 0.026 Uiso 1 1 d R U . . .
O1 O 0.5342(3) 0.5046(3) 0.7610(2) 0.0344(10) Uani 0.926(10) 1 d D . P A 1
O5 O 0.7838(3) 0.1565(3) 0.80483(18) 0.0263(6) Uani 1 1 d . . . . .
N6 N 0.7045(5) 0.2244(4) 0.8567(2) 0.0224(7) Uani 1 1 d . . . . .
N3 N 0.7005(4) 0.8485(3) 0.83634(18) 0.0158(6) Uani 1 1 d . . . . .
H3A H 0.708333 0.943627 0.820120 0.019 Uiso 1 1 calc R U . . .
H3B H 0.600558 0.828431 0.845494 0.019 Uiso 1 1 calc R U . . .
N4 N 0.7049(4) 0.8255(4) 0.64451(18) 0.0190(6) Uani 1 1 d . . . . .
H4A H 0.608557 0.796283 0.632542 0.023 Uiso 1 1 calc R U . B 2
H4B H 0.702834 0.923355 0.655661 0.023 Uiso 1 1 calc R U . B 2
N5 N 0.8920(4) 0.5853(4) 0.6553(2) 0.0194(7) Uani 1 1 d . . . . .
H5A H 0.987968 0.562039 0.671393 0.023 Uiso 1 1 calc R U . C 1
H5B H 0.839891 0.499965 0.647851 0.023 Uiso 1 1 calc R U . C 1
O4 O 0.5857(4) 0.1686(5) 0.8826(2) 0.0370(9) Uani 1 1 d . . . . .
N1 N 0.6311(2) 0.5885(3) 0.7531(3) 0.0161(7) Uani 0.926(10) 1 d D . P A 1
N7 N 0.6783(4) 0.2169(5) 0.6130(2) 0.0286(9) Uani 1 1 d . . . . .
N2 N 0.8945(4) 0.6126(4) 0.84444(19) 0.0159(6) Uani 1 1 d . . . . .
H2A H 0.887465 0.513065 0.840954 0.019 Uiso 1 1 calc R U . . .
H2B H 0.994764 0.637380 0.844122 0.019 Uiso 1 1 calc R U . . .
O7 O 0.5618(5) 0.1484(5) 0.5959(3) 0.0431(10) Uani 1 1 d . . . . .
O3 O 0.7437(7) 0.3461(4) 0.8791(3) 0.0593(16) Uani 1 1 d . . . . .
C1 C 0.8229(5) 0.6637(5) 0.9204(2) 0.0187(9) Uani 1 1 d . . . . .
H1A H 0.892691 0.647226 0.966414 0.022 Uiso 1 1 calc R U . . .
H1B H 0.727658 0.608692 0.930576 0.022 Uiso 1 1 calc R U . . .
O8 O 0.7995(4) 0.1422(6) 0.6089(2) 0.0568(13) Uani 1 1 d . . . . .
C2 C 0.7891(6) 0.8262(4) 0.9115(2) 0.0193(7) Uani 1 1 d . . . . .
H2C H 0.729945 0.861334 0.958504 0.023 Uiso 1 1 calc R U . . .
H2D H 0.885333 0.882452 0.908962 0.023 Uiso 1 1 calc R U . . .
O6 O 0.6647(8) 0.3444(5) 0.6337(3) 0.0668(17) Uani 1 1 d . . . . .
C5 C 0.7455(11) 0.7359(12) 0.5676(4) 0.020(2) Uani 0.55(2) 1 d . . P D 1
H5C H 0.667135 0.659936 0.557760 0.023 Uiso 0.55(2) 1 calc R U P D 1
H5D H 0.749071 0.801778 0.520097 0.023 Uiso 0.55(2) 1 calc R U P D 1
C6 C 0.8990(14) 0.6643(11) 0.5800(5) 0.0197(18) Uani 0.55(2) 1 d . . P D 1
H6A H 0.921578 0.596022 0.535087 0.024 Uiso 0.55(2) 1 calc R U P D 1
H6B H 0.980032 0.739715 0.582077 0.024 Uiso 0.55(2) 1 calc R U P D 1
C3 C 0.8035(16) 0.7987(15) 0.5761(5) 0.023(3) Uani 0.45(2) 1 d . . P D 2
H3C H 0.900524 0.852795 0.582237 0.027 Uiso 0.45(2) 1 calc R U P D 2
H3D H 0.753858 0.830637 0.525487 0.027 Uiso 0.45(2) 1 calc R U P D 2
C4 C 0.831(2) 0.6390(16) 0.5749(7) 0.026(3) Uani 0.45(2) 1 d . . P D 2
H4C H 0.905381 0.615511 0.531843 0.031 Uiso 0.45(2) 1 calc R U P D 2
H4D H 0.734953 0.587252 0.562328 0.031 Uiso 0.45(2) 1 calc R U P D 2
N1A N 0.652(4) 0.540(4) 0.780(3) 0.008(9) Uani 0.074(10) 1 d . U P A 2
O1A O 0.577(4) 0.588(4) 0.737(2) 0.012(10) Uani 0.074(10) 1 d . U P A 2


_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 O2 1.957(2) . ?
Ru1 N3 2.099(3) . ?
Ru1 N4 2.112(3) . ?
Ru1 N5 2.103(3) . ?
Ru1 N1 1.74502(14) . ?
Ru1 N2 2.088(3) . ?
Ru1 N1A 2.01(4) . ?
Ru1 O1A 2.13(4) . ?
O2 H2 0.8769 . ?
O1 N1 1.15101(14) . ?
O5 N6 1.269(5) . ?
N6 O4 1.238(6) . ?
N6 O3 1.218(5) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C2 1.484(5) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C5 1.556(8) . ?
N4 C3 1.448(10) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C6 1.443(9) . ?
N5 C4 1.518(13) . ?
N7 O7 1.232(6) . ?
N7 O8 1.265(6) . ?
N7 O6 1.217(6) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C1 1.483(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.517(6) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 C6 1.513(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.474(19) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
N1A O1A 1.06(5) . ?

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 N3 84.97(12) . . ?
O2 Ru1 N4 84.99(13) . . ?
O2 Ru1 N5 88.33(13) . . ?
O2 Ru1 N2 86.30(13) . . ?
O2 Ru1 N1A 160.6(13) . . ?
O2 Ru1 O1A 169.9(10) . . ?
N3 Ru1 N4 98.46(12) . . ?
N3 Ru1 N5 173.30(14) . . ?
N3 Ru1 O1A 93.4(10) . . ?
N4 Ru1 O1A 85.4(10) . . ?
N5 Ru1 N4 81.20(14) . . ?
N5 Ru1 O1A 93.3(10) . . ?
N1 Ru1 O2 177.98(17) . . ?
N1 Ru1 N3 93.39(15) . . ?
N1 Ru1 N4 96.42(17) . . ?
N1 Ru1 N5 93.30(15) . . ?
N1 Ru1 N2 92.32(17) . . ?
N2 Ru1 N3 81.98(13) . . ?
N2 Ru1 N4 171.20(14) . . ?
N2 Ru1 N5 97.33(12) . . ?
N2 Ru1 O1A 103.4(10) . . ?
N1A Ru1 N3 93.3(11) . . ?
N1A Ru1 N4 114.4(13) . . ?
N1A Ru1 N5 92.9(11) . . ?
N1A Ru1 N2 74.3(13) . . ?
N1A Ru1 O1A 29.4(15) . . ?
Ru1 O2 H2 110.2 . . ?
O4 N6 O5 119.9(4) . . ?
O3 N6 O5 119.6(5) . . ?
O3 N6 O4 120.5(5) . . ?
Ru1 N3 H3A 109.8 . . ?
Ru1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.3 . . ?
C2 N3 Ru1 109.3(2) . . ?
C2 N3 H3A 109.8 . . ?
C2 N3 H3B 109.8 . . ?
Ru1 N4 H4A 109.7 . . ?
Ru1 N4 H4B 109.7 . . ?
H4A N4 H4B 108.2 . . ?
C5 N4 Ru1 108.3(3) . . ?
C3 N4 Ru1 109.9(4) . . ?
C3 N4 H4A 109.7 . . ?
C3 N4 H4B 109.7 . . ?
Ru1 N5 H5A 109.2 . . ?
Ru1 N5 H5B 109.2 . . ?
H5A N5 H5B 107.9 . . ?
C6 N5 Ru1 111.8(4) . . ?
C6 N5 H5A 109.2 . . ?
C6 N5 H5B 109.2 . . ?
C4 N5 Ru1 107.4(6) . . ?
O1 N1 Ru1 176.2(4) . . ?
O7 N7 O8 114.5(5) . . ?
O6 N7 O7 117.8(5) . . ?
O6 N7 O8 127.7(5) . . ?
Ru1 N2 H2A 109.7 . . ?
Ru1 N2 H2B 109.7 . . ?
H2A N2 H2B 108.2 . . ?
C1 N2 Ru1 109.6(2) . . ?
C1 N2 H2A 109.7 . . ?
C1 N2 H2B 109.7 . . ?
N2 C1 H1A 110.1 . . ?
N2 C1 H1B 110.1 . . ?
N2 C1 C2 107.8(3) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N3 C2 C1 108.6(3) . . ?
N3 C2 H2C 110.0 . . ?
N3 C2 H2D 110.0 . . ?
C1 C2 H2C 110.0 . . ?
C1 C2 H2D 110.0 . . ?
H2C C2 H2D 108.4 . . ?
N4 C5 H5C 110.0 . . ?
N4 C5 H5D 110.0 . . ?
H5C C5 H5D 108.4 . . ?
C6 C5 N4 108.6(7) . . ?
C6 C5 H5C 110.0 . . ?
C6 C5 H5D 110.0 . . ?
N5 C6 C5 107.1(8) . . ?
N5 C6 H6A 110.3 . . ?
N5 C6 H6B 110.3 . . ?
C5 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
H6A C6 H6B 108.5 . . ?
N4 C3 H3C 110.5 . . ?
N4 C3 H3D 110.5 . . ?
N4 C3 C4 106.0(11) . . ?
H3C C3 H3D 108.7 . . ?
C4 C3 H3C 110.5 . . ?
C4 C3 H3D 110.5 . . ?
N5 C4 H4C 109.4 . . ?
N5 C4 H4D 109.4 . . ?
C3 C4 N5 111.3(11) . . ?
C3 C4 H4C 109.4 . . ?
C3 C4 H4D 109.4 . . ?
H4C C4 H4D 108.0 . . ?
O1A N1A Ru1 82(3) . . ?
N1A O1A Ru1 69(3) . . ?

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 N3 C2 C1 -39.0(4) . . . . ?
Ru1 N4 C5 C6 -36.6(10) . . . . ?
Ru1 N4 C3 C4 45.5(14) . . . . ?
Ru1 N5 C6 C5 -43.6(10) . . . . ?
Ru1 N5 C4 C3 35.8(16) . . . . ?
Ru1 N2 C1 C2 -40.7(4) . . . . ?
N4 C5 C6 N5 52.4(12) . . . . ?
N4 C3 C4 N5 -54.2(18) . . . . ?
N2 C1 C2 N3 52.8(4) . . . . ?

_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_rt_auto
_database_code_depnum_ccdc_archive 'CCDC 2402693'
loop_
_audit_author_name
_audit_author_address
'Artem Mikhailov'
;University of Lorraine
France
;
_audit_update_record             
;
2025-04-23 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2025-04-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H17 N5 O2 Ru, 2(N O3)'
_chemical_formula_sum            'C4 H17 N7 O8 Ru'
_chemical_formula_weight         392.32
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   9.2856(5)
_cell_length_b                   16.8095(6)
_cell_length_c                   8.8220(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1376.99(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6168
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.0250
_cell_measurement_theta_min      5.2640
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.246
_exptl_absorpt_coefficient_mu    9.735
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.90 (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11078
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.428
_diffrn_reflns_theta_min         5.263
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  36.00   1.00    6.00    --  -40.63  37.00 150.00  103
  2  ω    -87.00  -6.00   1.00    6.00    --  -40.63 125.00-150.00   81
  3  ω   -117.00 -14.00   1.00    6.00    --  -40.63 -37.00 -30.00  103
  4  ω    -74.00  38.00   1.00    6.00    --  -40.63  77.00  60.00  112
  5  ω   -115.00 -11.00   1.00    6.00    --  -40.63 -57.00  90.00  104
  6  ω   -115.00 -11.00   1.00    6.00    --  -40.63 -57.00-150.00  104
  7  ω   -117.00 -14.00   1.00    6.00    --  -40.63 -37.00 120.00  103
  8  ω    -87.00  -6.00   1.00    6.00    --  -40.63 125.00 150.00   81
  9  ω   -117.00 -14.00   1.00    6.00    --  -40.63 -37.00-120.00  103
 10  ω    -36.00  67.00   1.00    6.00    --   40.63 -37.00 -60.00  103
 11  ω      2.00  29.00   1.00    6.00    --   40.63  90.00-148.32   27
 12  ω      3.00  30.00   1.00    6.00    --   40.63  89.00  67.30   27
 13  ω      4.00  31.00   1.00    6.00    --   40.63  87.00 126.66   27
 14  ω      7.00  42.00   1.00    6.00    --   40.63  78.00 -46.37   35
 15  ω      3.00  30.00   1.00    6.00    --   40.63  89.00  24.79   27
 16  ω     83.00 178.00   1.00    1.00    --  113.00  61.00-120.00   95
 17  ω     83.00 178.00   1.00    1.00    --  113.00  61.00-180.00   95
 18  ω     38.00 109.00   1.00    1.00    --  113.00-111.00 -90.00   71
 19  ω     83.00 178.00   1.00    1.00    --  113.00  61.00 -60.00   95
 20  ω     83.00 178.00   1.00    1.00    --  113.00  61.00 150.00   95
 21  ω     85.00 178.00   1.00    1.00    --  113.00  45.00 -30.00   93
 22  ω     83.00 108.00   1.00    1.00    --  113.00  61.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1186
_reflns_number_total             1431
_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       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.90 (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.00024(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1431
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0573P)²+0.8884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 N2-C2A
 1.44 with sigma of 0.005
 N3-C1A
 1.44 with sigma of 0.005
 C2A-C1A
 1.44 with sigma of 0.005
 O5-N4 = O4-N4 = O3-N4
 1.25 with sigma of 0.01
 O5A-N4 = O3A-N4 = O4A-N4
 1.25 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(C2A) \\sim Ueq, Uanis(C1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O5A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
Uanis(O3A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.02
4. Others
 Sof(O4A)=Sof(O3A)=Sof(O5A)=1-FVAR(1)
 Sof(O5)=Sof(O3)=Sof(O4)=FVAR(1)
 Fixed Sof: H2(0.5) C2(0.8) H2C(0.8) H2D(0.8) C1(0.8) H1A(0.8) H1B(0.8)
 C1A(0.2) H1AA(0.2) H1AB(0.2) C2A(0.2) H2AA(0.2) H2AB(0.2)
5.a Rotating group:
 O2(H2)
5.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N2(H2A,H2B), C2(H2C,H2D), C1(H1A,H1B), C1A(H1AA,H1AB), C2A(H2AA,
 H2AB)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.28766(5) 0.250000 0.46648(5) 0.0375(2) Uani 1 2 d S T P D .
O2 O 0.1546(5) 0.250000 0.2952(4) 0.0530(10) Uani 1 2 d S T P . .
H2 H 0.197658 0.263263 0.205318 0.080 Uiso 0.5 1 d R U P . .
N3 N 0.1623(5) 0.3451(2) 0.5464(4) 0.0509(9) Uani 1 1 d D . . . .
H3A H 0.069299 0.332592 0.540396 0.061 Uiso 1 1 calc R U . A 1
H3B H 0.183308 0.354694 0.643101 0.061 Uiso 1 1 calc R U . A 1
N1 N 0.4015(5) 0.250000 0.6215(6) 0.0494(12) Uani 1 2 d S T P . .
O1 O 0.4799(6) 0.250000 0.7223(6) 0.0944(18) Uani 1 2 d S T P . .
N2 N 0.3971(4) 0.34372(19) 0.3621(4) 0.0547(9) Uani 1 1 d D . . . .
H2A H 0.491597 0.337744 0.374566 0.066 Uiso 1 1 calc R U . B 1
H2B H 0.378397 0.343909 0.263162 0.066 Uiso 1 1 calc R U . B 1
N4 N 0.2706(7) 0.3705(4) -0.0542(6) 0.0783(16) Uani 1 1 d D . . . .
O5 O 0.3499(15) 0.3898(10) -0.1584(15) 0.109(5) Uani 0.607(17) 1 d D . P C 1
C2 C 0.3497(9) 0.4196(4) 0.4307(12) 0.069(3) Uani 0.8 1 d . . P D 1
H2C H 0.373087 0.463587 0.363786 0.083 Uiso 0.8 1 calc R U P D 1
H2D H 0.398734 0.427997 0.526472 0.083 Uiso 0.8 1 calc R U P D 1
C1 C 0.1912(8) 0.4160(4) 0.4554(10) 0.065(2) Uani 0.8 1 d . . P D 1
H1A H 0.158420 0.463233 0.508245 0.078 Uiso 0.8 1 calc R U P D 1
H1B H 0.141234 0.412650 0.359087 0.078 Uiso 0.8 1 calc R U P D 1
O3 O 0.1449(8) 0.3661(7) -0.0887(17) 0.133(5) Uani 0.607(17) 1 d D . P C 1
O4 O 0.3505(19) 0.3811(13) 0.0551(14) 0.185(7) Uani 0.607(17) 1 d D U P C 1
C1A C 0.246(3) 0.4160(12) 0.518(3) 0.066(9) Uani 0.2 1 d D U P D 2
H1AA H 0.183108 0.461876 0.525118 0.079 Uiso 0.2 1 calc R U P D 2
H1AB H 0.318229 0.420980 0.597298 0.079 Uiso 0.2 1 calc R U P D 2
C2A C 0.317(3) 0.4169(10) 0.373(3) 0.047(8) Uani 0.2 1 d D U P D 2
H2AA H 0.246690 0.420242 0.292004 0.057 Uiso 0.2 1 calc R U P D 2
H2AB H 0.381284 0.462181 0.365754 0.057 Uiso 0.2 1 calc R U P D 2
O4A O 0.3473(13) 0.3237(10) 0.0302(12) 0.085(5) Uani 0.393(17) 1 d D . P C 2
O3A O 0.170(3) 0.3854(14) 0.032(3) 0.154(10) Uani 0.393(17) 1 d D U P C 2
O5A O 0.302(3) 0.3993(11) -0.1781(15) 0.103(8) Uani 0.393(17) 1 d D U P C 2


_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 O2 1.952(4) . ?
Ru1 N3 2.100(4) 7_565 ?
Ru1 N3 2.100(4) . ?
Ru1 N1 1.729(5) . ?
Ru1 N2 2.089(3) 7_565 ?
Ru1 N2 2.089(3) . ?
O2 H2 0.9157 . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C1 1.461(8) . ?
N3 C1A 1.444(5) . ?
N1 O1 1.149(6) . ?
N2 H2A 0.8900 . ?
N2 H2B 0.8900 . ?
N2 C2 1.479(8) . ?
N2 C2A 1.440(5) . ?
N4 O5 1.221(8) . ?
N4 O3 1.209(7) . ?
N4 O4 1.229(9) . ?
N4 O4A 1.297(9) . ?
N4 O3A 1.236(9) . ?
N4 O5A 1.231(10) . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C2 C1 1.490(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1A H1AA 0.9700 . ?
C1A H1AB 0.9700 . ?
C1A C2A 1.442(5) . ?
C2A H2AA 0.9700 . ?
C2A H2AB 0.9700 . ?

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 N3 84.77(13) . . ?
O2 Ru1 N3 84.77(13) . 7_565 ?
O2 Ru1 N2 88.10(13) . . ?
O2 Ru1 N2 88.10(13) . 7_565 ?
N3 Ru1 N3 99.2(2) 7_565 . ?
N1 Ru1 O2 178.4(2) . . ?
N1 Ru1 N3 94.21(15) . . ?
N1 Ru1 N3 94.21(15) . 7_565 ?
N1 Ru1 N2 92.94(15) . 7_565 ?
N1 Ru1 N2 92.94(15) . . ?
N2 Ru1 N3 172.81(14) 7_565 . ?
N2 Ru1 N3 81.00(14) 7_565 7_565 ?
N2 Ru1 N3 172.81(14) . 7_565 ?
N2 Ru1 N3 81.00(14) . . ?
N2 Ru1 N2 97.92(19) . 7_565 ?
Ru1 O2 H2 113.2 . . ?
Ru1 N3 H3A 109.8 . . ?
Ru1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.2 . . ?
C1 N3 Ru1 109.5(4) . . ?
C1 N3 H3A 109.8 . . ?
C1 N3 H3B 109.8 . . ?
C1A N3 Ru1 105.8(13) . . ?
O1 N1 Ru1 178.4(5) . . ?
Ru1 N2 H2A 109.9 . . ?
Ru1 N2 H2B 109.9 . . ?
H2A N2 H2B 108.3 . . ?
C2 N2 Ru1 109.0(4) . . ?
C2 N2 H2A 109.9 . . ?
C2 N2 H2B 109.9 . . ?
C2A N2 Ru1 111.3(11) . . ?
O5 N4 O4 100.8(13) . . ?
O3 N4 O5 114.2(10) . . ?
O3 N4 O4 142.1(11) . . ?
O3A N4 O4A 100.6(13) . . ?
O5A N4 O4A 128.2(14) . . ?
O5A N4 O3A 130.6(15) . . ?
N2 C2 H2C 110.0 . . ?
N2 C2 H2D 110.0 . . ?
N2 C2 C1 108.5(6) . . ?
H2C C2 H2D 108.4 . . ?
C1 C2 H2C 110.0 . . ?
C1 C2 H2D 110.0 . . ?
N3 C1 C2 107.2(6) . . ?
N3 C1 H1A 110.3 . . ?
N3 C1 H1B 110.3 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.5 . . ?
N3 C1A H1AA 108.7 . . ?
N3 C1A H1AB 108.7 . . ?
H1AA C1A H1AB 107.6 . . ?
C2A C1A N3 114.0(19) . . ?
C2A C1A H1AA 108.7 . . ?
C2A C1A H1AB 108.7 . . ?
N2 C2A C1A 106.7(19) . . ?
N2 C2A H2AA 110.4 . . ?
N2 C2A H2AB 110.4 . . ?
C1A C2A H2AA 110.4 . . ?
C1A C2A H2AB 110.4 . . ?
H2AA C2A H2AB 108.6 . . ?

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 N3 C1 C2 -42.4(7) . . . . ?
Ru1 N3 C1A C2A 42(3) . . . . ?
Ru1 N2 C2 C1 -40.6(8) . . . . ?
Ru1 N2 C2A C1A 36(3) . . . . ?
N3 C1A C2A N2 -53(4) . . . . ?
N2 C2 C1 N3 55.1(9) . . . . ?

_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
;
####################################################################### 
# 
# 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_gs_auto
_database_code_depnum_ccdc_archive 'CCDC 2402698'
loop_
_audit_author_name
_audit_author_address
'Artem Mikhailov'
;University of Lorraine
France
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H17 Cl4 N6 O3 Ru2, Cl, 2(H2 O)'
_chemical_formula_sum            'C4 H21 Cl5 N6 O5 Ru2'
_chemical_formula_weight         612.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru N3 O8 C2'
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9938(5)
_cell_length_b                   10.5289(5)
_cell_length_c                   21.7413(12)
_cell_angle_alpha                90
_cell_angle_beta                 90.649(5)
_cell_angle_gamma                90
_cell_volume                     1829.76(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5003
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.9740
_cell_measurement_theta_min      1.8360
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.645
_exptl_absorpt_coefficient_mu    2.407
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    2.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0580
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.877
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            10593
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.938
_diffrn_reflns_theta_min         1.873
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  20.00   1.00  128.93    --  -15.22  77.00  30.00   69
  2  ω    -89.00  14.00   1.00  128.93    --  -15.22 -57.00-150.00  103
  3  ω    -60.00 -22.00   1.00  128.93    --   16.47 -37.00  90.00   38
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0083087000
_diffrn_orient_matrix_UB_12      0.0109319000
_diffrn_orient_matrix_UB_13      -0.0320868000
_diffrn_orient_matrix_UB_21      0.0219754000
_diffrn_orient_matrix_UB_22      -0.0641435000
_diffrn_orient_matrix_UB_23      -0.0058245000
_diffrn_orient_matrix_UB_31      -0.0855287000
_diffrn_orient_matrix_UB_32      -0.0174864000
_diffrn_orient_matrix_UB_33      0.0012304000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4139
_reflns_number_total             5091
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.163
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         5091
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      0.992
_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)+(0.0131P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0518
_refine_ls_wR_factor_ref         0.0563
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 N5-H5B = N5-H5A = N3-H3A = N3-H3B
 0.91 with sigma of 0.002
 O3-H3
 0.87 with sigma of 0.02
3.a Free rotating group:
 O5(H5C,H5D), O4(H4E,H4F)
3.b Secondary CH2 refined with riding coordinates:
 N6(H6A,H6B), N4(H4A,H4B), C2(H2A,H2B), C4(H4C,H4D), C1(H1A,H1B), C3(H3C,H3D)
;
_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 0.28795(3) 0.17704(2) 0.40981(2) 0.00749(6) Uani 1 1 d . . . . .
Ru2 Ru 0.35041(3) 0.53897(2) 0.36829(2) 0.00659(6) Uani 1 1 d . . . . .
Cl1 Cl 0.52597(9) 0.10349(7) 0.35582(3) 0.01160(15) Uani 1 1 d . . . . .
Cl3 Cl 0.18292(9) 0.54814(7) 0.45802(3) 0.01120(15) Uani 1 1 d . . . . .
Cl4 Cl 0.10842(9) 0.56020(7) 0.30323(3) 0.01161(15) Uani 1 1 d . . . . .
Cl5 Cl 0.31462(9) 0.27922(7) 0.22686(3) 0.01167(15) Uani 1 1 d . . . . .
Cl2 Cl 0.46038(9) 0.25011(7) 0.49233(3) 0.01259(15) Uani 1 1 d . . . . .
O3 O 0.3160(3) 0.34640(18) 0.36501(10) 0.0084(4) Uani 1 1 d D . . . .
O2 O 0.3865(3) 0.81024(19) 0.36922(10) 0.0158(5) Uani 1 1 d . . . . .
O1 O 0.2374(3) -0.0625(2) 0.46947(11) 0.0195(5) Uani 1 1 d . . . . .
O5 O 0.0384(3) -0.1354(2) 0.31827(11) 0.0204(5) Uani 1 1 d G . . . .
H5C H -0.059613 -0.133322 0.300492 0.031 Uiso 1 1 d G U . . .
H5D H 0.070098 -0.214150 0.315084 0.031 Uiso 1 1 d G U . . .
O4 O -0.1273(3) -0.1303(2) 0.43269(11) 0.0252(6) Uani 1 1 d G . . . .
H4E H -0.072774 -0.137602 0.398496 0.038 Uiso 1 1 d G U . . .
H4F H -0.232165 -0.134494 0.421674 0.038 Uiso 1 1 d G U . . .
N6 N 0.5067(3) 0.5107(2) 0.29339(11) 0.0088(5) Uani 1 1 d . . . . .
H6A H 0.454874 0.460171 0.265078 0.011 Uiso 1 1 calc R U . . .
H6B H 0.529832 0.586548 0.275273 0.011 Uiso 1 1 calc R U . . .
N4 N 0.0728(3) 0.2531(2) 0.44857(11) 0.0101(5) Uani 1 1 d . . . . .
H4A H 0.067001 0.231009 0.488963 0.012 Uiso 1 1 calc R U . . .
H4B H 0.074716 0.339310 0.445961 0.012 Uiso 1 1 calc R U . . .
N3 N 0.1244(3) 0.1348(2) 0.33709(12) 0.0089(5) Uani 1 1 d D . . . .
N5 N 0.5690(3) 0.5014(2) 0.41716(12) 0.0097(5) Uani 1 1 d D . . . .
N2 N 0.3771(3) 0.7016(2) 0.36919(11) 0.0092(5) Uani 1 1 d . . . . .
N1 N 0.2575(3) 0.0332(2) 0.44553(12) 0.0106(5) Uani 1 1 d . . . . .
C2 C -0.0744(4) 0.2020(3) 0.41427(14) 0.0125(6) Uani 1 1 d . . . . .
H2A H -0.174652 0.254050 0.422846 0.015 Uiso 1 1 calc R U . . .
H2B H -0.097039 0.113600 0.427229 0.015 Uiso 1 1 calc R U . . .
C4 C 0.6638(4) 0.4500(3) 0.31496(14) 0.0113(6) Uani 1 1 d . . . . .
H4C H 0.752648 0.461853 0.284115 0.014 Uiso 1 1 calc R U . . .
H4D H 0.646235 0.357811 0.320931 0.014 Uiso 1 1 calc R U . . .
C1 C -0.0359(4) 0.2059(3) 0.34656(15) 0.0128(6) Uani 1 1 d . . . . .
H1A H -0.127742 0.165931 0.322549 0.015 Uiso 1 1 calc R U . . .
H1B H -0.023824 0.294993 0.332693 0.015 Uiso 1 1 calc R U . . .
C3 C 0.7152(4) 0.5116(3) 0.37532(14) 0.0112(6) Uani 1 1 d . . . . .
H3C H 0.813426 0.467470 0.393354 0.013 Uiso 1 1 calc R U . . .
H3D H 0.744719 0.601877 0.368714 0.013 Uiso 1 1 calc R U . . .
H3A H 0.106(4) 0.0498(6) 0.3338(16) 0.024(10) Uiso 1 1 d D . . . .
H5A H 0.587(4) 0.553(2) 0.4501(9) 0.016(9) Uiso 1 1 d D . . . .
H3B H 0.177(3) 0.163(3) 0.3028(7) 0.008(8) Uiso 1 1 d D . . . .
H5B H 0.562(4) 0.4222(12) 0.4337(13) 0.015(9) Uiso 1 1 d D . . . .
H3 H 0.323(4) 0.332(3) 0.3280(9) 0.022(10) 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 Cl1 2.3768(8) . ?
Ru1 Cl2 2.3778(8) . ?
Ru1 O3 2.045(2) . ?
Ru1 N4 2.084(2) . ?
Ru1 N3 2.088(2) . ?
Ru1 N1 1.721(3) . ?
Ru2 Cl3 2.3806(8) . ?
Ru2 Cl4 2.3939(8) . ?
Ru2 O3 2.047(2) . ?
Ru2 N6 2.085(2) . ?
Ru2 N5 2.073(2) . ?
Ru2 N2 1.726(2) . ?
O3 H3 0.821(18) . ?
O2 N2 1.146(3) . ?
O1 N1 1.146(3) . ?
O5 H5C 0.8701 . ?
O5 H5D 0.8700 . ?
O4 H4E 0.8694 . ?
O4 H4F 0.8701 . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C4 1.481(3) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C2 1.486(4) . ?
N3 C1 1.500(4) . ?
N3 H3A 0.910(2) . ?
N3 H3B 0.910(2) . ?
N5 C3 1.492(4) . ?
N5 H5A 0.910(2) . ?
N5 H5B 0.910(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.508(4) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C4 C3 1.516(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?

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
Cl1 Ru1 Cl2 91.01(3) . . ?
O3 Ru1 Cl1 87.49(6) . . ?
O3 Ru1 Cl2 90.66(6) . . ?
O3 Ru1 N4 87.32(9) . . ?
O3 Ru1 N3 84.04(9) . . ?
N4 Ru1 Cl1 173.72(7) . . ?
N4 Ru1 Cl2 92.56(7) . . ?
N4 Ru1 N3 82.84(10) . . ?
N3 Ru1 Cl1 93.13(7) . . ?
N3 Ru1 Cl2 173.12(7) . . ?
N1 Ru1 Cl1 93.11(8) . . ?
N1 Ru1 Cl2 91.61(9) . . ?
N1 Ru1 O3 177.64(10) . . ?
N1 Ru1 N4 91.95(11) . . ?
N1 Ru1 N3 93.65(11) . . ?
Cl3 Ru2 Cl4 91.28(3) . . ?
O3 Ru2 Cl3 89.55(6) . . ?
O3 Ru2 Cl4 87.97(6) . . ?
O3 Ru2 N6 85.01(9) . . ?
O3 Ru2 N5 86.61(9) . . ?
N6 Ru2 Cl3 173.41(7) . . ?
N6 Ru2 Cl4 92.24(7) . . ?
N5 Ru2 Cl3 93.81(7) . . ?
N5 Ru2 Cl4 172.54(7) . . ?
N5 Ru2 N6 82.19(10) . . ?
N2 Ru2 Cl3 91.21(8) . . ?
N2 Ru2 Cl4 90.76(8) . . ?
N2 Ru2 O3 178.53(10) . . ?
N2 Ru2 N6 94.31(10) . . ?
N2 Ru2 N5 94.59(11) . . ?
Ru1 O3 Ru2 149.57(11) . . ?
Ru1 O3 H3 108(2) . . ?
Ru2 O3 H3 102(2) . . ?
H5C O5 H5D 104.5 . . ?
H4E O4 H4F 104.6 . . ?
Ru2 N6 H6A 109.9 . . ?
Ru2 N6 H6B 109.9 . . ?
H6A N6 H6B 108.3 . . ?
C4 N6 Ru2 109.13(17) . . ?
C4 N6 H6A 109.9 . . ?
C4 N6 H6B 109.9 . . ?
Ru1 N4 H4A 110.1 . . ?
Ru1 N4 H4B 110.1 . . ?
H4A N4 H4B 108.4 . . ?
C2 N4 Ru1 108.10(18) . . ?
C2 N4 H4A 110.1 . . ?
C2 N4 H4B 110.1 . . ?
Ru1 N3 H3A 112(2) . . ?
Ru1 N3 H3B 105.1(18) . . ?
C1 N3 Ru1 108.56(18) . . ?
C1 N3 H3A 111(2) . . ?
C1 N3 H3B 110.8(19) . . ?
H3A N3 H3B 109(3) . . ?
Ru2 N5 H5A 114(2) . . ?
Ru2 N5 H5B 108.8(19) . . ?
C3 N5 Ru2 109.56(18) . . ?
C3 N5 H5A 109(2) . . ?
C3 N5 H5B 111(2) . . ?
H5A N5 H5B 104(3) . . ?
O2 N2 Ru2 176.6(2) . . ?
O1 N1 Ru1 179.8(3) . . ?
N4 C2 H2A 110.1 . . ?
N4 C2 H2B 110.1 . . ?
N4 C2 C1 108.1(2) . . ?
H2A C2 H2B 108.4 . . ?
C1 C2 H2A 110.1 . . ?
C1 C2 H2B 110.1 . . ?
N6 C4 H4C 110.1 . . ?
N6 C4 H4D 110.1 . . ?
N6 C4 C3 108.0(2) . . ?
H4C C4 H4D 108.4 . . ?
C3 C4 H4C 110.1 . . ?
C3 C4 H4D 110.1 . . ?
N3 C1 C2 107.7(2) . . ?
N3 C1 H1A 110.2 . . ?
N3 C1 H1B 110.2 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
N5 C3 C4 106.9(2) . . ?
N5 C3 H3C 110.3 . . ?
N5 C3 H3D 110.3 . . ?
C4 C3 H3C 110.3 . . ?
C4 C3 H3D 110.3 . . ?
H3C C3 H3D 108.6 . . ?

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 N4 C2 C1 -43.1(3) . . . . ?
Ru1 N3 C1 C2 -39.5(3) . . . . ?
Ru2 N6 C4 C3 -40.8(3) . . . . ?
Ru2 N5 C3 C4 -41.3(3) . . . . ?
N6 C4 C3 N5 54.2(3) . . . . ?
N4 C2 C1 N3 55.1(3) . . . . ?

_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 1.651
_oxdiff_exptl_absorpt_empirical_full_min 0.611
####################################################################### 
# 
# 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_[ruen2(on)oh]-ms1_2nd_auto
_database_code_depnum_ccdc_archive 'CCDC 2402696'
loop_
_audit_author_name
_audit_author_address
'Artem Mikhailov'
;University of Lorraine
France
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_[ruen2(on)oh]-ms1_2nd_auto 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: BASF/TWIN Refinement has been done
;
# Added during the CSD deposition process: Wednesday 09 April 2025 06:55 PM
# end Validation Reply Form

_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H17 N5 O2 Ru, 2(N O3)'
_chemical_formula_sum            'C4 H17 N7 O8 Ru'
_chemical_formula_weight         392.32
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.8117(4)
_cell_length_b                   9.1391(4)
_cell_length_c                   16.4948(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1328.34(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6975
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      30.8660
_cell_measurement_theta_min      2.5700
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.791
_exptl_absorpt_coefficient_mu    1.233
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
"CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm."
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0564
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10892
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.101
_diffrn_reflns_theta_min         2.470
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.917
_reflns_number_gt                3371
_reflns_number_total             3779
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.135
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3779
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      1.082
_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)+(0.0315P)²+0.5425P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 Ru1-N1
 1.745 with sigma of 0.001
 O1-N1
 1.151 with sigma of 0.001
3. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(N1A)
Uanis(N1) = Uanis(O1A)
4. Others
 Sof(O1)=Sof(N1)=1-FVAR(1)
 Sof(O1A)=Sof(N1A)=FVAR(1)
 Sof(C5)=Sof(H5C)=Sof(H5D)=Sof(C6)=Sof(H6A)=Sof(H6B)=1-FVAR(2)
 Sof(C3)=Sof(H3C)=Sof(H3D)=Sof(C4)=Sof(H4C)=Sof(H4D)=FVAR(2)
5.a Rotating group:
 O2(H2)
5.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), N2(H2A,H2B), N5(H5A,H5B), C1(H1A,H1B), C2(H2C,H2D),
 C3(H3C,H3D), C4(H4C,H4D), C5(H5C,H5D), C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.71122(4) 0.71083(4) 0.25432(2) 0.01259(10) Uani 1 1 d D . . . .
O2 O 0.5411(3) 0.8466(3) 0.2579(3) 0.0181(7) Uani 1 1 d . . . . .
H2 H 0.456603 0.798102 0.265330 0.027 Uiso 1 1 d R U . . .
O5 O 0.7169(4) 0.1561(4) 0.1955(2) 0.0262(8) Uani 1 1 d . . . . .
O1A O 0.866(2) 0.577(3) 0.250(5) 0.012(4) Uani 0.49(4) 1 d . . P A 1
N3 N 0.7976(6) 0.8472(5) 0.1631(2) 0.0158(9) Uani 1 1 d . . . . .
H3A H 0.790597 0.942442 0.178845 0.019 Uiso 1 1 calc R U . . .
H3B H 0.897175 0.826184 0.154275 0.019 Uiso 1 1 calc R U . . .
N4 N 0.7918(6) 0.8257(5) 0.3561(2) 0.0184(9) Uani 1 1 d . . . . .
H4A H 0.888447 0.797061 0.367346 0.022 Uiso 1 1 calc R U . B 1
H4B H 0.793048 0.923267 0.345184 0.022 Uiso 1 1 calc R U . B 1
N7 N 0.8196(6) 0.2194(8) 0.3857(3) 0.0273(13) Uani 1 1 d . . . . .
N6 N 0.7985(7) 0.2247(5) 0.1445(3) 0.0204(9) Uani 1 1 d . . . . .
N1A N 0.959(3) 0.485(3) 0.237(5) 0.022(4) Uani 0.49(4) 1 d . . P A 1
N2 N 0.6033(5) 0.6136(5) 0.1560(2) 0.0143(9) Uani 1 1 d . . . . .
H2A H 0.610224 0.514535 0.159992 0.017 Uiso 1 1 calc R U . . .
H2B H 0.503270 0.638383 0.155905 0.017 Uiso 1 1 calc R U . . .
O4 O 0.9168(5) 0.1694(6) 0.1182(3) 0.0314(11) Uani 1 1 d . . . . .
N5 N 0.6068(6) 0.5867(6) 0.3459(3) 0.0191(10) Uani 1 1 d . . . . .
H5A H 0.504435 0.599153 0.344139 0.023 Uiso 1 1 calc R U . C 1
H5B H 0.627504 0.489963 0.338720 0.023 Uiso 1 1 calc R U . C 1
O7 O 0.9392(6) 0.1538(7) 0.4005(3) 0.0469(15) Uani 1 1 d . . . . .
O8 O 0.7015(5) 0.1440(8) 0.3913(3) 0.0587(17) Uani 1 1 d . . . . .
C1 C 0.6756(7) 0.6634(7) 0.0794(3) 0.0191(15) Uani 1 1 d . . . . .
H1A H 0.606074 0.647110 0.033157 0.023 Uiso 1 1 calc R U . . .
H1B H 0.770209 0.607850 0.069542 0.023 Uiso 1 1 calc R U . . .
O3 O 0.7591(8) 0.3480(5) 0.1222(3) 0.0503(18) Uani 1 1 d . . . . .
C2 C 0.7104(9) 0.8246(6) 0.0880(3) 0.0188(11) Uani 1 1 d . . . . .
H2C H 0.769937 0.858708 0.040787 0.023 Uiso 1 1 calc R U . . .
H2D H 0.614726 0.881302 0.090166 0.023 Uiso 1 1 calc R U . . .
O6 O 0.8259(10) 0.3459(6) 0.3655(3) 0.070(2) Uani 1 1 d . . . . .
C3 C 0.696(2) 0.798(2) 0.4260(8) 0.025(5) Uani 0.48(3) 1 d . . P D 1
H3C H 0.599047 0.852513 0.421183 0.030 Uiso 0.48(3) 1 calc R U P D 1
H3D H 0.747460 0.828780 0.476512 0.030 Uiso 0.48(3) 1 calc R U P D 1
C4 C 0.668(3) 0.638(2) 0.4262(11) 0.026(5) Uani 0.48(3) 1 d . . P D 1
H4C H 0.594385 0.613337 0.469519 0.032 Uiso 0.48(3) 1 calc R U P D 1
H4D H 0.763991 0.585765 0.438082 0.032 Uiso 0.48(3) 1 calc R U P D 1
O1 O 0.969(2) 0.516(3) 0.241(4) 0.022(4) Uani 0.51(4) 1 d D . P A 2
N1 N 0.872(3) 0.600(3) 0.245(6) 0.012(4) Uani 0.51(4) 1 d D . P A 2
C5 C 0.7535(17) 0.7352(18) 0.4336(7) 0.018(3) Uani 0.52(3) 1 d . . P D 2
H5C H 0.830627 0.657843 0.441955 0.022 Uiso 0.52(3) 1 calc R U P D 2
H5D H 0.752898 0.799602 0.481849 0.022 Uiso 0.52(3) 1 calc R U P D 2
C6 C 0.599(2) 0.6675(16) 0.4217(8) 0.016(3) Uani 0.52(3) 1 d . . P D 2
H6A H 0.574844 0.600857 0.467210 0.019 Uiso 0.52(3) 1 calc R U P D 2
H6B H 0.520227 0.744246 0.418759 0.019 Uiso 0.52(3) 1 calc R U P D 2


_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 O2 1.947(3) . ?
Ru1 O1A 1.835(10) . ?
Ru1 N3 2.097(4) . ?
Ru1 N4 2.104(4) . ?
Ru1 N2 2.080(4) . ?
Ru1 N5 2.101(5) . ?
Ru1 N1 1.7450(14) . ?
O2 H2 0.8755 . ?
O5 N6 1.271(6) . ?
O1A N1A 1.20(2) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C2 1.472(7) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C3 1.451(14) . ?
N4 C5 1.559(12) . ?
N7 O7 1.236(8) . ?
N7 O8 1.252(7) . ?
N7 O6 1.204(7) . ?
N6 O4 1.238(7) . ?
N6 O3 1.235(6) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C1 1.485(7) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C4 1.504(18) . ?
N5 C6 1.454(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(8) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.49(3) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
O1 N1 1.1510(14) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 C6 1.51(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?

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 N3 85.53(17) . . ?
O2 Ru1 N4 85.27(18) . . ?
O2 Ru1 N2 86.78(17) . . ?
O2 Ru1 N5 89.17(18) . . ?
O1A Ru1 O2 177.6(13) . . ?
O1A Ru1 N3 95.7(18) . . ?
O1A Ru1 N4 97(2) . . ?
O1A Ru1 N2 91(2) . . ?
O1A Ru1 N5 89.6(18) . . ?
N3 Ru1 N4 98.84(16) . . ?
N3 Ru1 N5 174.70(19) . . ?
N2 Ru1 N3 81.97(17) . . ?
N2 Ru1 N4 171.92(19) . . ?
N2 Ru1 N5 97.45(15) . . ?
N5 Ru1 N4 80.99(18) . . ?
N1 Ru1 O2 175(2) . . ?
N1 Ru1 N3 89(2) . . ?
N1 Ru1 N4 95(3) . . ?
N1 Ru1 N2 93(3) . . ?
N1 Ru1 N5 96(2) . . ?
Ru1 O2 H2 109.7 . . ?
N1A O1A Ru1 171(7) . . ?
Ru1 N3 H3A 109.8 . . ?
Ru1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.3 . . ?
C2 N3 Ru1 109.3(3) . . ?
C2 N3 H3A 109.8 . . ?
C2 N3 H3B 109.8 . . ?
Ru1 N4 H4A 109.5 . . ?
Ru1 N4 H4B 109.5 . . ?
H4A N4 H4B 108.1 . . ?
C3 N4 Ru1 110.5(6) . . ?
C3 N4 H4A 109.5 . . ?
C3 N4 H4B 109.5 . . ?
C5 N4 Ru1 108.4(5) . . ?
O7 N7 O8 115.3(6) . . ?
O6 N7 O7 118.7(7) . . ?
O6 N7 O8 125.9(7) . . ?
O4 N6 O5 120.5(5) . . ?
O3 N6 O5 119.2(6) . . ?
O3 N6 O4 120.3(6) . . ?
Ru1 N2 H2A 109.7 . . ?
Ru1 N2 H2B 109.7 . . ?
H2A N2 H2B 108.2 . . ?
C1 N2 Ru1 109.6(3) . . ?
C1 N2 H2A 109.7 . . ?
C1 N2 H2B 109.7 . . ?
Ru1 N5 H5A 110.1 . . ?
Ru1 N5 H5B 110.1 . . ?
H5A N5 H5B 108.4 . . ?
C4 N5 Ru1 108.0(8) . . ?
C4 N5 H5A 110.1 . . ?
C4 N5 H5B 110.1 . . ?
C6 N5 Ru1 111.4(6) . . ?
N2 C1 H1A 110.1 . . ?
N2 C1 H1B 110.1 . . ?
N2 C1 C2 107.8(4) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N3 C2 C1 108.8(4) . . ?
N3 C2 H2C 109.9 . . ?
N3 C2 H2D 109.9 . . ?
C1 C2 H2C 109.9 . . ?
C1 C2 H2D 109.9 . . ?
H2C C2 H2D 108.3 . . ?
N4 C3 H3C 110.6 . . ?
N4 C3 H3D 110.6 . . ?
N4 C3 C4 105.6(16) . . ?
H3C C3 H3D 108.7 . . ?
C4 C3 H3C 110.6 . . ?
C4 C3 H3D 110.6 . . ?
N5 C4 H4C 109.4 . . ?
N5 C4 H4D 109.4 . . ?
C3 C4 N5 111.3(16) . . ?
C3 C4 H4C 109.4 . . ?
C3 C4 H4D 109.4 . . ?
H4C C4 H4D 108.0 . . ?
O1 N1 Ru1 173(4) . . ?
N4 C5 H5C 110.1 . . ?
N4 C5 H5D 110.1 . . ?
H5C C5 H5D 108.5 . . ?
C6 C5 N4 107.8(11) . . ?
C6 C5 H5C 110.1 . . ?
C6 C5 H5D 110.1 . . ?
N5 C6 C5 106.2(12) . . ?
N5 C6 H6A 110.5 . . ?
N5 C6 H6B 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?

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 N3 C2 C1 -39.2(6) . . . . ?
Ru1 N4 C3 C4 45(2) . . . . ?
Ru1 N4 C5 C6 -38.1(15) . . . . ?
Ru1 N2 C1 C2 -40.2(6) . . . . ?
Ru1 N5 C4 C3 36(2) . . . . ?
Ru1 N5 C6 C5 -45.7(15) . . . . ?
N4 C3 C4 N5 -53(3) . . . . ?
N4 C5 C6 N5 54.5(18) . . . . ?
N2 C1 C2 N3 52.7(7) . . . . ?

_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_[ruen2(on)oh]-gs_2nd_auto
_database_code_depnum_ccdc_archive 'CCDC 2402695'
loop_
_audit_author_name
_audit_author_address
'Artem Mikhailov'
;University of Lorraine
France
;
_audit_update_record             
;
2025-04-09 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT987_[ruen2(on)oh]-gs_2nd_auto 
;
PROBLEM: The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check
RESPONSE: BASF/TWIN Refinement has been done
;
# Added during the CSD deposition process: Wednesday 09 April 2025 06:50 PM
# end Validation Reply Form

_audit_creation_date             2025-04-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C4 H15 N5 O2 Ru, 2(N O3)'
_chemical_formula_sum            'C4 H15 N7 O8 Ru'
_chemical_formula_weight         390.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.7729(2)
_cell_length_b                   9.1051(2)
_cell_length_c                   16.5461(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1321.67(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47019
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      29.7809
_cell_measurement_theta_min      2.2368
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.790
_exptl_absorpt_coefficient_mu    1.239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89950
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            99184
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.781
_diffrn_reflns_theta_min         2.462
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                3437
_reflns_number_total             3620
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.058
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.116
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3620
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.038
_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)+(0.0224P)²+4.5672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0687
_refine_ls_wR_factor_ref         0.0711
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Others
 Sof(H4A)=Sof(H4B)=Sof(C3)=Sof(H3C)=Sof(H3D)=Sof(C4)=Sof(H4C)=Sof(H4D)=1-FVAR(1)
 Sof(H5A)=Sof(H5B)=Sof(C5)=Sof(H5C)=Sof(H5D)=Sof(C6)=Sof(H6A)=Sof(H6B)=FVAR(1)
3.a Rotating group:
 O2(H2)
3.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N4(H4A,H4B), N5(H5A,H5B), N2(H2A,H2B), C1(H1A,H1B), C2(H2C,H2D),
 C5(H5C,H5D), C6(H6A,H6B), C3(H3C,H3D), C4(H4C,H4D)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.78433(3) 0.70625(3) 0.74604(2) 0.01113(9) Uani 1 1 d . . . . .
O2 O 0.9566(3) 0.8434(3) 0.7424(3) 0.0170(6) Uani 1 1 d . . . . .
H2 H 1.041895 0.794574 0.737204 0.026 Uiso 1 1 d R U . . .
O1 O 0.5326(4) 0.5026(4) 0.7611(3) 0.0323(9) Uani 1 1 d . . . . .
O5 O 0.7842(4) 0.1539(4) 0.8045(2) 0.0261(7) Uani 1 1 d . . . . .
N6 N 0.7015(6) 0.2210(5) 0.8563(3) 0.0213(9) Uani 1 1 d . . . . .
N3 N 0.7003(5) 0.8456(4) 0.8365(2) 0.0155(8) Uani 1 1 d . . . . .
H3A H 0.708158 0.940798 0.820175 0.019 Uiso 1 1 calc R U . . .
H3B H 0.600203 0.825652 0.845727 0.019 Uiso 1 1 calc R U . . .
N4 N 0.7043(6) 0.8233(5) 0.6444(2) 0.0180(9) Uani 1 1 d . . . . .
H4A H 0.607684 0.794072 0.632455 0.022 Uiso 0.47(2) 1 calc R U P A 2
H4B H 0.702061 0.921043 0.655842 0.022 Uiso 0.47(2) 1 calc R U P A 2
N5 N 0.8930(6) 0.5824(5) 0.6554(3) 0.0172(9) Uani 1 1 d . . . . .
H5A H 0.988709 0.558485 0.672054 0.021 Uiso 0.53(2) 1 calc R U P A 1
H5B H 0.840476 0.497540 0.647290 0.021 Uiso 0.53(2) 1 calc R U P A 1
O4 O 0.5859(5) 0.1638(6) 0.8832(3) 0.0337(11) Uani 1 1 d . . . . .
N1 N 0.6298(4) 0.5862(4) 0.7528(3) 0.0162(6) Uani 1 1 d . . . . .
N7 N 0.6786(6) 0.2157(7) 0.6127(3) 0.0305(12) Uani 1 1 d . . . . .
N2 N 0.8946(5) 0.6099(5) 0.8439(2) 0.0154(8) Uani 1 1 d . . . . .
H2A H 0.887529 0.510441 0.840403 0.019 Uiso 1 1 calc R U . . .
H2B H 0.995060 0.634796 0.843400 0.019 Uiso 1 1 calc R U . . .
O7 O 0.5612(6) 0.1473(6) 0.5946(3) 0.0450(13) Uani 1 1 d . . . . .
O3 O 0.7425(8) 0.3442(5) 0.8785(3) 0.0530(18) Uani 1 1 d . . . . .
C1 C 0.8232(7) 0.6612(7) 0.9202(3) 0.0221(13) Uani 1 1 d . . . . .
H1A H 0.893460 0.644788 0.966163 0.026 Uiso 1 1 calc R U . . .
H1B H 0.727974 0.605991 0.930538 0.026 Uiso 1 1 calc R U . . .
O8 O 0.7991(5) 0.1409(7) 0.6086(3) 0.0525(15) Uani 1 1 d . . . . .
C2 C 0.7890(8) 0.8234(6) 0.9114(3) 0.0212(10) Uani 1 1 d . . . . .
H2C H 0.729720 0.858311 0.958618 0.025 Uiso 1 1 calc R U . . .
H2D H 0.885242 0.879960 0.908884 0.025 Uiso 1 1 calc R U . . .
O6 O 0.6668(9) 0.3428(6) 0.6336(3) 0.062(2) Uani 1 1 d . . . . .
C5 C 0.7456(13) 0.7337(13) 0.5671(5) 0.015(2) Uani 0.53(2) 1 d . . P A 1
H5C H 0.668109 0.656630 0.557567 0.017 Uiso 0.53(2) 1 calc R U P A 1
H5D H 0.747814 0.799454 0.519455 0.017 Uiso 0.53(2) 1 calc R U P A 1
C6 C 0.9022(17) 0.6635(13) 0.5795(6) 0.015(2) Uani 0.53(2) 1 d . . P A 1
H6A H 0.926539 0.596348 0.534245 0.018 Uiso 0.53(2) 1 calc R U P A 1
H6B H 0.982288 0.739936 0.582585 0.018 Uiso 0.53(2) 1 calc R U P A 1
C3 C 0.802(2) 0.798(2) 0.5763(7) 0.027(4) Uani 0.47(2) 1 d . . P A 2
H3C H 0.897345 0.854350 0.581687 0.032 Uiso 0.47(2) 1 calc R U P A 2
H3D H 0.750200 0.827472 0.525647 0.032 Uiso 0.47(2) 1 calc R U P A 2
C4 C 0.834(3) 0.6405(19) 0.5753(8) 0.023(4) Uani 0.47(2) 1 d . . P A 2
H4C H 0.910515 0.620167 0.532752 0.028 Uiso 0.47(2) 1 calc R U P A 2
H4D H 0.739580 0.586930 0.560874 0.028 Uiso 0.47(2) 1 calc R U P A 2


_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 O2 1.961(3) . ?
Ru1 N3 2.096(4) . ?
Ru1 N4 2.111(4) . ?
Ru1 N5 2.104(4) . ?
Ru1 N1 1.745(3) . ?
Ru1 N2 2.080(4) . ?
O2 H2 0.8746 . ?
O1 N1 1.151(5) . ?
O5 N6 1.279(6) . ?
N6 O4 1.224(7) . ?
N6 O3 1.233(6) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C2 1.478(7) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C5 1.560(10) . ?
N4 C3 1.434(13) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C6 1.459(11) . ?
N5 C4 1.519(16) . ?
N7 O7 1.240(8) . ?
N7 O8 1.259(7) . ?
N7 O6 1.212(8) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 C1 1.484(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.515(8) . ?
C2 H2C 0.9900 . ?
C2 H2D 0.9900 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 C6 1.529(17) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C3 C4 1.46(3) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?

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 N3 84.67(16) . . ?
O2 Ru1 N4 84.88(17) . . ?
O2 Ru1 N5 88.30(17) . . ?
O2 Ru1 N2 86.19(17) . . ?
N3 Ru1 N4 98.38(16) . . ?
N3 Ru1 N5 172.94(19) . . ?
N5 Ru1 N4 81.59(18) . . ?
N1 Ru1 O2 177.9(2) . . ?
N1 Ru1 N3 93.46(18) . . ?
N1 Ru1 N4 96.26(19) . . ?
N1 Ru1 N5 93.56(19) . . ?
N1 Ru1 N2 92.69(19) . . ?
N2 Ru1 N3 82.13(17) . . ?
N2 Ru1 N4 170.97(19) . . ?
N2 Ru1 N5 96.79(14) . . ?
Ru1 O2 H2 109.8 . . ?
O4 N6 O5 120.7(5) . . ?
O4 N6 O3 121.4(6) . . ?
O3 N6 O5 117.9(6) . . ?
Ru1 N3 H3A 109.8 . . ?
Ru1 N3 H3B 109.8 . . ?
H3A N3 H3B 108.3 . . ?
C2 N3 Ru1 109.4(3) . . ?
C2 N3 H3A 109.8 . . ?
C2 N3 H3B 109.8 . . ?
Ru1 N4 H4A 109.6 . . ?
Ru1 N4 H4B 109.6 . . ?
H4A N4 H4B 108.1 . . ?
C5 N4 Ru1 108.2(4) . . ?
C3 N4 Ru1 110.2(6) . . ?
C3 N4 H4A 109.6 . . ?
C3 N4 H4B 109.6 . . ?
Ru1 N5 H5A 109.3 . . ?
Ru1 N5 H5B 109.3 . . ?
H5A N5 H5B 108.0 . . ?
C6 N5 Ru1 111.6(5) . . ?
C6 N5 H5A 109.3 . . ?
C6 N5 H5B 109.3 . . ?
C4 N5 Ru1 106.3(7) . . ?
O1 N1 Ru1 175.8(4) . . ?
O7 N7 O8 114.3(6) . . ?
O6 N7 O7 118.5(6) . . ?
O6 N7 O8 127.1(7) . . ?
Ru1 N2 H2A 109.8 . . ?
Ru1 N2 H2B 109.8 . . ?
H2A N2 H2B 108.2 . . ?
C1 N2 Ru1 109.5(3) . . ?
C1 N2 H2A 109.8 . . ?
C1 N2 H2B 109.8 . . ?
N2 C1 H1A 110.1 . . ?
N2 C1 H1B 110.1 . . ?
N2 C1 C2 108.0(4) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
N3 C2 C1 108.5(4) . . ?
N3 C2 H2C 110.0 . . ?
N3 C2 H2D 110.0 . . ?
C1 C2 H2C 110.0 . . ?
C1 C2 H2D 110.0 . . ?
H2C C2 H2D 108.4 . . ?
N4 C5 H5C 110.0 . . ?
N4 C5 H5D 110.0 . . ?
H5C C5 H5D 108.4 . . ?
C6 C5 N4 108.5(8) . . ?
C6 C5 H5C 110.0 . . ?
C6 C5 H5D 110.0 . . ?
N5 C6 C5 106.1(10) . . ?
N5 C6 H6A 110.5 . . ?
N5 C6 H6B 110.5 . . ?
C5 C6 H6A 110.5 . . ?
C5 C6 H6B 110.5 . . ?
H6A C6 H6B 108.7 . . ?
N4 C3 H3C 110.4 . . ?
N4 C3 H3D 110.4 . . ?
N4 C3 C4 106.6(14) . . ?
H3C C3 H3D 108.6 . . ?
C4 C3 H3C 110.4 . . ?
C4 C3 H3D 110.4 . . ?
N5 C4 H4C 108.9 . . ?
N5 C4 H4D 108.9 . . ?
C3 C4 N5 113.4(14) . . ?
C3 C4 H4C 108.9 . . ?
C3 C4 H4D 108.9 . . ?
H4C C4 H4D 107.7 . . ?

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 N3 C2 C1 -38.7(6) . . . . ?
Ru1 N4 C5 C6 -37.4(11) . . . . ?
Ru1 N4 C3 C4 43.8(19) . . . . ?
Ru1 N5 C6 C5 -44.5(12) . . . . ?
Ru1 N5 C4 C3 34(2) . . . . ?
Ru1 N2 C1 C2 -40.6(5) . . . . ?
N4 C5 C6 N5 53.5(13) . . . . ?
N4 C3 C4 N5 -52(2) . . . . ?
N2 C1 C2 N3 52.6(6) . . . . ?

_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_gs_auto_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2402699'
loop_
_audit_author_name
_audit_author_address
'Artem Mikhailov'
;University of Lorraine
France
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2025-05-02 downloaded from the CCDC.
;
_audit_creation_date             2024-02-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C8 H34 Ag N11 O7 Ru2), 2(N O3), 0.5(H2 O)'
_chemical_formula_sum            'C4 H18 Ag0.50 N7.50 O10 Ru'
_chemical_formula_weight         486.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Ru1 Ag1 N8 O8 C4 H16'
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'
Ag Ag -0.8971 1.1015 '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      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                   8.8973(2)
_cell_length_b                   12.8520(3)
_cell_length_c                   14.2720(3)
_cell_angle_alpha                88.821(2)
_cell_angle_beta                 72.312(2)
_cell_angle_gamma                71.523(2)
_cell_volume                     1469.49(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30140
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      32.7580
_cell_measurement_theta_min      2.0840
_shelx_estimated_absorpt_T_max   0.776
_shelx_estimated_absorpt_T_min   0.717
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81496
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    2.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.928
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            46567
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.935
_diffrn_reflns_theta_min         1.677
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4508
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  14.00   1.00    5.00    --  -19.66 -77.00 150.00   56
  2  ω   -108.00 -58.00   1.00    5.00    --  -19.66 178.00-120.00   50
  3  ω    -42.00  14.00   1.00    5.00    --  -19.66 -77.00  30.00   56
  4  ω    -61.00  67.00   1.00    5.00    --   20.91 -19.00 -30.00  128
  5  ω    -42.00  55.00   1.00    5.00    --   20.91 -77.00 150.00   97
  6  ω    -42.00  55.00   1.00    5.00    --   20.91 -77.00 -90.00   97
  7  ω    -42.00  14.00   1.00    5.00    --  -19.66 -77.00-120.00   56
  8  ω    -42.00  14.00   1.00    5.00    --  -19.66 -77.00  90.00   56
  9  ω    -96.00   7.00   1.00    5.00    --  -19.66 -37.00 -30.00  103
 10  ω    -42.00  14.00   1.00    5.00    --  -19.66 -77.00 -30.00   56
 11  ω    -15.00  63.00   1.00    5.00    --   20.91 -99.00  90.00   78
 12  ω    -49.00  54.00   1.00    5.00    --  -19.66  57.00 -60.00  103
 13  ω     -5.00  97.00   1.00    5.00    --   20.91  37.00 -30.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0722952000
_diffrn_orient_matrix_UB_12      -0.0417499000
_diffrn_orient_matrix_UB_13      0.0033954000
_diffrn_orient_matrix_UB_21      0.0095381000
_diffrn_orient_matrix_UB_22      -0.0259822000
_diffrn_orient_matrix_UB_23      -0.0457902000
_diffrn_orient_matrix_UB_31      0.0501766000
_diffrn_orient_matrix_UB_32      0.0314936000
_diffrn_orient_matrix_UB_33      -0.0251421000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9491
_reflns_number_total             10218
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.44
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         10218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0199
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+0.6334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0474
_refine_ls_wR_factor_ref         0.0488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O5(H5E,H5F)
2.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), N9(H9A,H9B), N10(H10A,H10B), N5(H5A,H5B), N7(H7A,H7B), N4(H4A,
 H4B), N8(H8A,H8B), N6(H6A,H6B), C4(H4C,H4D), C1(H1A,H1B), C2(H2A,H2B), C7(H7C,
 H7D), C8(H8C,H8D), C6(H6C,H6D), C3(H3C,H3D), C5(H5C,H5D)
;
_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
Ag1 Ag 0.82188(2) 0.74417(2) 0.31715(2) 0.01295(3) Uani 1 1 d . . . . .
Ru1 Ru 0.77992(2) 0.45566(2) 0.24227(2) 0.00810(3) Uani 1 1 d . . . . .
Ru2 Ru 0.49068(2) 0.99015(2) 0.26022(2) 0.00803(3) Uani 1 1 d . . . . .
O3 O 0.70087(13) 0.60942(8) 0.29969(8) 0.01145(18) Uani 1 1 d . . . . .
O14 O 0.24862(13) 0.81994(9) 0.65864(8) 0.0160(2) Uani 1 1 d . . . . .
O11 O 0.58076(13) 0.76845(9) 0.48721(8) 0.01390(19) Uani 1 1 d . . . . .
O4 O 0.66476(13) 0.92989(8) 0.32359(8) 0.01085(18) Uani 1 1 d . . . . .
O7 O 1.26493(14) 0.66668(10) 0.38716(9) 0.0187(2) Uani 1 1 d . . . . .
O18 O 0.52864(14) 0.81830(9) -0.00493(8) 0.0172(2) Uani 1 1 d . . . . .
O13 O 0.05993(14) 0.98198(9) 0.69707(8) 0.0168(2) Uani 1 1 d . . . . .
O9 O 0.58898(13) 0.69819(9) 0.62602(8) 0.0141(2) Uani 1 1 d . . . . .
O2 O 0.24369(14) 1.07482(10) 0.16035(8) 0.0178(2) Uani 1 1 d . . . . .
O10 O 0.55185(14) 0.60734(9) 0.51222(8) 0.0162(2) Uani 1 1 d . . . . .
O12 O 0.00356(14) 0.84435(10) 0.64615(9) 0.0186(2) Uani 1 1 d . . . . .
O19 O 0.77614(14) 0.69602(9) -0.04243(8) 0.0172(2) Uani 1 1 d . . . . .
O20 O 0.62991(15) 0.71510(10) -0.14250(8) 0.0190(2) Uani 1 1 d . . . . .
O1 O 0.91523(15) 0.23564(9) 0.14449(9) 0.0193(2) Uani 1 1 d . . . . .
O17 O 1.04064(15) 0.61373(10) 0.07849(9) 0.0194(2) Uani 1 1 d . . . . .
O15 O 0.99392(14) 0.77794(10) 0.14164(9) 0.0197(2) Uani 1 1 d . . . . .
O5 O 0.26589(16) 0.83304(12) 0.18047(10) 0.0261(3) Uani 1 1 d G . . . .
H5E H 0.152379 0.849546 0.198251 0.039 Uiso 1 1 d G U . . .
H5F H 0.296475 0.801266 0.121355 0.039 Uiso 1 1 d G U . . .
N3 N 0.52878(15) 0.47271(10) 0.26167(9) 0.0116(2) Uani 1 1 d . . . . .
H3A H 0.505719 0.412107 0.287506 0.014 Uiso 1 1 calc R U . . .
H3B H 0.460216 0.532646 0.304022 0.014 Uiso 1 1 calc R U . . .
N9 N 0.66255(15) 0.89310(10) 0.13248(9) 0.0121(2) Uani 1 1 d . . . . .
H9A H 0.746687 0.841923 0.148268 0.015 Uiso 1 1 calc R U . . .
H9B H 0.611100 0.857201 0.104903 0.015 Uiso 1 1 calc R U . . .
N13 N 0.57380(14) 0.69117(10) 0.54223(9) 0.0104(2) Uani 1 1 d . . . . .
N10 N 0.39757(15) 0.86736(10) 0.32849(9) 0.0114(2) Uani 1 1 d . . . . .
H10A H 0.367336 0.833619 0.285201 0.014 Uiso 1 1 calc R U . . .
H10B H 0.478588 0.815745 0.346500 0.014 Uiso 1 1 calc R U . . .
N5 N 1.02112(15) 0.45548(10) 0.23041(9) 0.0112(2) Uani 1 1 d . . . . .
H5A H 1.093794 0.420528 0.171483 0.013 Uiso 1 1 calc R U . . .
H5B H 1.022012 0.525966 0.232952 0.013 Uiso 1 1 calc R U . . .
O16 O 1.22689(16) 0.69449(12) 0.02861(11) 0.0307(3) Uani 1 1 d . . . . .
O8 O 1.12860(17) 0.62896(12) 0.29682(10) 0.0300(3) Uani 1 1 d . . . . .
N7 N 0.33315(15) 1.08032(10) 0.39583(9) 0.0105(2) Uani 1 1 d . . . . .
H7A H 0.386858 1.118976 0.418299 0.013 Uiso 1 1 calc R U . . .
H7B H 0.239593 1.128920 0.387173 0.013 Uiso 1 1 calc R U . . .
O6 O 1.00260(16) 0.75842(12) 0.41402(11) 0.0317(3) Uani 1 1 d . . . . .
N14 N 0.10304(15) 0.88274(10) 0.66739(9) 0.0115(2) Uani 1 1 d . . . . .
N4 N 0.76155(15) 0.52785(10) 0.11058(9) 0.0111(2) Uani 1 1 d . . . . .
H4A H 0.802008 0.585291 0.103615 0.013 Uiso 1 1 calc R U . . .
H4B H 0.823304 0.477495 0.057994 0.013 Uiso 1 1 calc R U . . .
N12 N 1.13318(16) 0.68498(11) 0.36592(10) 0.0141(2) Uani 1 1 d . . . . .
N8 N 0.61304(15) 1.10459(10) 0.20077(9) 0.0116(2) Uani 1 1 d . . . . .
H8A H 0.542994 1.161248 0.179568 0.014 Uiso 1 1 calc R U . . .
H8B H 0.641785 1.132599 0.248266 0.014 Uiso 1 1 calc R U . . .
N6 N 0.78659(15) 0.40476(10) 0.38295(9) 0.0125(2) Uani 1 1 d . . . . .
H6A H 0.688071 0.441169 0.429541 0.015 Uiso 1 1 calc R U . . .
H6B H 0.802382 0.331291 0.383971 0.015 Uiso 1 1 calc R U . . .
N2 N 0.33834(15) 1.03971(10) 0.20203(9) 0.0108(2) Uani 1 1 d . . . . .
N010 N 1.08808(15) 0.69543(11) 0.08241(9) 0.0128(2) Uani 1 1 d . . . . .
N11 N 0.64509(15) 0.74301(10) -0.06312(9) 0.0125(2) Uani 1 1 d . . . . .
N1 N 0.85816(15) 0.32253(10) 0.18462(9) 0.0116(2) Uani 1 1 d . . . . .
C4 C 1.07381(19) 0.39838(14) 0.31241(11) 0.0166(3) Uani 1 1 d . . . . .
H4C H 1.164960 0.420739 0.322383 0.020 Uiso 1 1 calc R U . . .
H4D H 1.115318 0.317681 0.296362 0.020 Uiso 1 1 calc R U . . .
C1 C 0.58334(18) 0.56749(13) 0.11367(11) 0.0154(3) Uani 1 1 d . . . . .
H1A H 0.576157 0.574114 0.045811 0.018 Uiso 1 1 calc R U . . .
H1B H 0.525751 0.640842 0.150679 0.018 Uiso 1 1 calc R U . . .
C2 C 0.50143(18) 0.48582(13) 0.16380(11) 0.0144(3) Uani 1 1 d . . . . .
H2A H 0.380488 0.513269 0.172093 0.017 Uiso 1 1 calc R U . . .
H2B H 0.551523 0.414238 0.123642 0.017 Uiso 1 1 calc R U . . .
C7 C 0.28665(18) 1.00245(12) 0.46910(10) 0.0126(2) Uani 1 1 d . . . . .
H7C H 0.186816 1.042507 0.524549 0.015 Uiso 1 1 calc R U . . .
H7D H 0.379380 0.967117 0.495884 0.015 Uiso 1 1 calc R U . . .
C8 C 0.25044(18) 0.91636(12) 0.41731(11) 0.0128(2) Uani 1 1 d . . . . .
H8C H 0.231076 0.858642 0.461918 0.015 Uiso 1 1 calc R U . . .
H8D H 0.149310 0.950372 0.397549 0.015 Uiso 1 1 calc R U . . .
C6 C 0.73157(19) 0.96519(13) 0.06093(11) 0.0147(3) Uani 1 1 d . . . . .
H6C H 0.650560 1.002835 0.026467 0.018 Uiso 1 1 calc R U . . .
H6D H 0.836086 0.920305 0.010949 0.018 Uiso 1 1 calc R U . . .
C3 C 0.92574(19) 0.42914(14) 0.40465(11) 0.0173(3) Uani 1 1 d . . . . .
H3C H 0.954235 0.386214 0.458857 0.021 Uiso 1 1 calc R U . . .
H3D H 0.892485 0.508400 0.425276 0.021 Uiso 1 1 calc R U . . .
C5 C 0.76590(19) 1.04927(13) 0.11650(11) 0.0151(3) Uani 1 1 d . . . . .
H5C H 0.860362 1.012612 0.141513 0.018 Uiso 1 1 calc R U . . .
H5D H 0.796233 1.104485 0.071905 0.018 Uiso 1 1 calc R U . . .
H4 H 0.728(3) 0.9622(17) 0.3202(15) 0.018(5) Uiso 1 1 d . . . . .
H3 H 0.645(3) 0.6140(19) 0.3526(17) 0.025(6) Uiso 1 1 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
Ag1 O3 2.3628(10) . ?
Ag1 O4 2.3401(10) . ?
Ag1 O8 2.5883(14) . ?
Ag1 O6 2.4655(13) . ?
Ru1 O3 1.9766(10) . ?
Ru1 N3 2.1056(12) . ?
Ru1 N5 2.1001(11) . ?
Ru1 N4 2.1068(12) . ?
Ru1 N6 2.1111(12) . ?
Ru1 N1 1.7447(12) . ?
Ru2 O4 1.9694(10) . ?
Ru2 N9 2.0997(12) . ?
Ru2 N10 2.0979(12) . ?
Ru2 N7 2.1136(12) . ?
Ru2 N8 2.1144(12) . ?
Ru2 N2 1.7458(12) . ?
O3 H3 0.76(2) . ?
O14 N14 1.2602(16) . ?
O11 N13 1.2587(16) . ?
O4 H4 0.79(2) . ?
O7 N12 1.2488(16) . ?
O18 N11 1.2547(16) . ?
O13 N14 1.2518(16) . ?
O9 N13 1.2517(15) . ?
O2 N2 1.1485(16) . ?
O10 N13 1.2592(15) . ?
O12 N14 1.2509(15) . ?
O19 N11 1.2519(16) . ?
O20 N11 1.2533(16) . ?
O1 N1 1.1502(16) . ?
O17 N010 1.2576(16) . ?
O15 N010 1.2587(16) . ?
O5 H5E 0.9166 . ?
O5 H5F 0.8700 . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 C2 1.4865(19) . ?
N9 H9A 0.9100 . ?
N9 H9B 0.9100 . ?
N9 C6 1.4896(19) . ?
N10 H10A 0.9100 . ?
N10 H10B 0.9100 . ?
N10 C8 1.4896(18) . ?
N5 H5A 0.9100 . ?
N5 H5B 0.9100 . ?
N5 C4 1.4860(19) . ?
O16 N010 1.2368(16) . ?
O8 N12 1.2509(17) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 C7 1.4909(18) . ?
O6 N12 1.2486(18) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 C1 1.4906(18) . ?
N8 H8A 0.9100 . ?
N8 H8B 0.9100 . ?
N8 C5 1.4933(19) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 C3 1.4866(19) . ?
C4 H4C 0.9900 . ?
C4 H4D 0.9900 . ?
C4 C3 1.504(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.511(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C7 C8 1.5095(19) . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C6 H6C 0.9900 . ?
C6 H6D 0.9900 . ?
C6 C5 1.511(2) . ?
C3 H3C 0.9900 . ?
C3 H3D 0.9900 . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?

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
O3 Ag1 O8 103.12(4) . . ?
O3 Ag1 O6 132.85(5) . . ?
O4 Ag1 O3 118.50(4) . . ?
O4 Ag1 O8 137.60(4) . . ?
O4 Ag1 O6 100.21(4) . . ?
O6 Ag1 O8 50.24(4) . . ?
O3 Ru1 N3 87.49(4) . . ?
O3 Ru1 N5 86.47(4) . . ?
O3 Ru1 N4 84.50(5) . . ?
O3 Ru1 N6 87.93(5) . . ?
N3 Ru1 N4 81.72(5) . . ?
N3 Ru1 N6 97.83(5) . . ?
N5 Ru1 N3 173.94(5) . . ?
N5 Ru1 N4 98.10(5) . . ?
N5 Ru1 N6 81.54(5) . . ?
N4 Ru1 N6 172.43(5) . . ?
N1 Ru1 O3 176.17(5) . . ?
N1 Ru1 N3 94.60(5) . . ?
N1 Ru1 N5 91.46(5) . . ?
N1 Ru1 N4 92.62(5) . . ?
N1 Ru1 N6 94.95(5) . . ?
O4 Ru2 N9 86.31(5) . . ?
O4 Ru2 N10 83.95(4) . . ?
O4 Ru2 N7 88.47(4) . . ?
O4 Ru2 N8 87.59(5) . . ?
N9 Ru2 N7 174.72(5) . . ?
N9 Ru2 N8 81.86(5) . . ?
N10 Ru2 N9 97.38(5) . . ?
N10 Ru2 N7 81.27(5) . . ?
N10 Ru2 N8 171.54(5) . . ?
N7 Ru2 N8 98.72(5) . . ?
N2 Ru2 O4 178.26(5) . . ?
N2 Ru2 N9 92.28(5) . . ?
N2 Ru2 N10 95.22(5) . . ?
N2 Ru2 N7 92.92(5) . . ?
N2 Ru2 N8 93.23(5) . . ?
Ag1 O3 H3 98.2(17) . . ?
Ru1 O3 Ag1 136.93(5) . . ?
Ru1 O3 H3 109.8(17) . . ?
Ag1 O4 H4 104.9(15) . . ?
Ru2 O4 Ag1 126.08(5) . . ?
Ru2 O4 H4 117.3(15) . . ?
H5E O5 H5F 101.0 . . ?
Ru1 N3 H3A 110.0 . . ?
Ru1 N3 H3B 110.0 . . ?
H3A N3 H3B 108.4 . . ?
C2 N3 Ru1 108.25(8) . . ?
C2 N3 H3A 110.0 . . ?
C2 N3 H3B 110.0 . . ?
Ru2 N9 H9A 109.8 . . ?
Ru2 N9 H9B 109.8 . . ?
H9A N9 H9B 108.3 . . ?
C6 N9 Ru2 109.19(9) . . ?
C6 N9 H9A 109.8 . . ?
C6 N9 H9B 109.8 . . ?
O11 N13 O10 119.53(12) . . ?
O9 N13 O11 119.83(11) . . ?
O9 N13 O10 120.64(12) . . ?
Ru2 N10 H10A 109.6 . . ?
Ru2 N10 H10B 109.6 . . ?
H10A N10 H10B 108.1 . . ?
C8 N10 Ru2 110.22(8) . . ?
C8 N10 H10A 109.6 . . ?
C8 N10 H10B 109.6 . . ?
Ru1 N5 H5A 109.7 . . ?
Ru1 N5 H5B 109.7 . . ?
H5A N5 H5B 108.2 . . ?
C4 N5 Ru1 109.69(9) . . ?
C4 N5 H5A 109.7 . . ?
C4 N5 H5B 109.7 . . ?
N12 O8 Ag1 92.52(9) . . ?
Ru2 N7 H7A 109.9 . . ?
Ru2 N7 H7B 109.9 . . ?
H7A N7 H7B 108.3 . . ?
C7 N7 Ru2 109.14(8) . . ?
C7 N7 H7A 109.9 . . ?
C7 N7 H7B 109.9 . . ?
N12 O6 Ag1 98.51(9) . . ?
O13 N14 O14 119.91(12) . . ?
O12 N14 O14 119.07(12) . . ?
O12 N14 O13 121.02(12) . . ?
Ru1 N4 H4A 109.8 . . ?
Ru1 N4 H4B 109.8 . . ?
H4A N4 H4B 108.3 . . ?
C1 N4 Ru1 109.35(9) . . ?
C1 N4 H4A 109.8 . . ?
C1 N4 H4B 109.8 . . ?
O7 N12 O8 120.66(13) . . ?
O6 N12 O7 120.80(13) . . ?
O6 N12 O8 118.53(13) . . ?
Ru2 N8 H8A 109.7 . . ?
Ru2 N8 H8B 109.7 . . ?
H8A N8 H8B 108.2 . . ?
C5 N8 Ru2 109.84(9) . . ?
C5 N8 H8A 109.7 . . ?
C5 N8 H8B 109.7 . . ?
Ru1 N6 H6A 109.9 . . ?
Ru1 N6 H6B 109.9 . . ?
H6A N6 H6B 108.3 . . ?
C3 N6 Ru1 108.76(9) . . ?
C3 N6 H6A 109.9 . . ?
C3 N6 H6B 109.9 . . ?
O2 N2 Ru2 176.36(11) . . ?
O17 N010 O15 119.68(12) . . ?
O16 N010 O17 120.14(13) . . ?
O16 N010 O15 120.18(13) . . ?
O19 N11 O18 120.39(12) . . ?
O19 N11 O20 119.97(13) . . ?
O20 N11 O18 119.64(13) . . ?
O1 N1 Ru1 177.33(12) . . ?
N5 C4 H4C 110.0 . . ?
N5 C4 H4D 110.0 . . ?
N5 C4 C3 108.44(12) . . ?
H4C C4 H4D 108.4 . . ?
C3 C4 H4C 110.0 . . ?
C3 C4 H4D 110.0 . . ?
N4 C1 H1A 110.0 . . ?
N4 C1 H1B 110.0 . . ?
N4 C1 C2 108.49(12) . . ?
H1A C1 H1B 108.4 . . ?
C2 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
N3 C2 C1 107.30(11) . . ?
N3 C2 H2A 110.3 . . ?
N3 C2 H2B 110.3 . . ?
C1 C2 H2A 110.3 . . ?
C1 C2 H2B 110.3 . . ?
H2A C2 H2B 108.5 . . ?
N7 C7 H7C 110.1 . . ?
N7 C7 H7D 110.1 . . ?
N7 C7 C8 108.04(11) . . ?
H7C C7 H7D 108.4 . . ?
C8 C7 H7C 110.1 . . ?
C8 C7 H7D 110.1 . . ?
N10 C8 C7 107.76(11) . . ?
N10 C8 H8C 110.2 . . ?
N10 C8 H8D 110.2 . . ?
C7 C8 H8C 110.2 . . ?
C7 C8 H8D 110.2 . . ?
H8C C8 H8D 108.5 . . ?
N9 C6 H6C 109.9 . . ?
N9 C6 H6D 109.9 . . ?
N9 C6 C5 108.78(12) . . ?
H6C C6 H6D 108.3 . . ?
C5 C6 H6C 109.9 . . ?
C5 C6 H6D 109.9 . . ?
N6 C3 C4 108.05(12) . . ?
N6 C3 H3C 110.1 . . ?
N6 C3 H3D 110.1 . . ?
C4 C3 H3C 110.1 . . ?
C4 C3 H3D 110.1 . . ?
H3C C3 H3D 108.4 . . ?
N8 C5 C6 108.94(11) . . ?
N8 C5 H5C 109.9 . . ?
N8 C5 H5D 109.9 . . ?
C6 C5 H5C 109.9 . . ?
C6 C5 H5D 109.9 . . ?
H5C C5 H5D 108.3 . . ?

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
Ag1 O8 N12 O7 -176.78(12) . . . . ?
Ag1 O8 N12 O6 4.26(15) . . . . ?
Ag1 O6 N12 O7 176.52(12) . . . . ?
Ag1 O6 N12 O8 -4.51(16) . . . . ?
Ru1 N3 C2 C1 -45.10(13) . . . . ?
Ru1 N5 C4 C3 -38.99(14) . . . . ?
Ru1 N4 C1 C2 -37.50(13) . . . . ?
Ru1 N6 C3 C4 -42.07(14) . . . . ?
Ru2 N9 C6 C5 41.58(13) . . . . ?
Ru2 N10 C8 C7 -39.91(13) . . . . ?
Ru2 N7 C7 C8 -41.45(13) . . . . ?
Ru2 N8 C5 C6 35.81(14) . . . . ?
N9 C6 C5 N8 -51.37(16) . . . . ?
N5 C4 C3 N6 53.85(16) . . . . ?
N7 C7 C8 N10 53.67(15) . . . . ?
N4 C1 C2 N3 55.01(15) . . . . ?

_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 1.427
_oxdiff_exptl_absorpt_empirical_full_min 0.613
