# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc280c7x
_database_code_depnum_ccdc_archive 'CCDC 2085718'
loop_
_audit_author_name
_audit_author_address
'Vladislav Y. Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H19 N5 O10 Ru'
_chemical_formula_sum            'C16 H19 N5 O10 Ru'
_chemical_formula_weight         542.43
_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.5495(12)
_cell_length_b                   17.8137(18)
_cell_length_c                   11.4884(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.879(3)
_cell_angle_gamma                90
_cell_volume                     2143.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1938
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.795
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0832 before and 0.0697 after correction.
The Ratio of minimum to maximum transmission is 0.8905.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13119
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.377
_diffrn_reflns_theta_min         2.256
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.800
_reflns_Friedel_fraction_max     0.765
_reflns_number_gt                3138
_reflns_number_total             3874
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.864
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Flack x determined using 1086 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.43(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3874
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.084
_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)+(0.0001P)²+3.7327P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0818
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 O004(H004)
2.b Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00V(H00H,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00I(H00I), C00J(H00J), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S)
2.d Idealised Me refined as rotating group:
 C00T(H00C,H00D,H00E), C3(H3A,H3B,H3C)
;
_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
Ru01 Ru 0.51367(9) 0.56821(3) 0.47356(9) 0.02607(17) Uani 1 1 d . . . . .
N002 N 0.3741(10) 0.4856(6) 0.4974(8) 0.028(3) Uani 1 1 d . . . . .
O003 O 0.0690(7) 0.3800(4) 0.7161(6) 0.0396(18) Uani 1 1 d . . . . .
O004 O 0.4823(7) 0.5469(4) 0.3079(5) 0.0332(17) Uani 1 1 d . . . . .
H004 H 0.423793 0.577474 0.275219 0.050 Uiso 1 1 d R U . . .
O005 O 0.1487(7) 0.4931(4) 0.7744(7) 0.048(2) Uani 1 1 d . . . . .
O006 O 0.7011(8) 0.6452(4) 0.3485(7) 0.052(2) Uani 1 1 d . . . . .
N007 N 0.6449(9) 0.6487(5) 0.4358(8) 0.033(2) Uani 1 1 d . . . . .
N008 N 0.3703(9) 0.6480(5) 0.4477(8) 0.037(2) Uani 1 1 d . . . . .
O009 O 0.8458(9) 0.4514(6) 0.1935(7) 0.062(3) Uani 1 1 d . . . . .
O00A O 0.3215(8) 0.6722(5) 0.5326(7) 0.052(2) Uani 1 1 d . . . . .
N00B N 0.5411(8) 0.5933(5) 0.6217(7) 0.0273(18) Uani 1 1 d . . . . .
O00C O 0.5575(7) 0.6199(4) 0.7134(6) 0.0408(17) Uani 1 1 d . . . . .
O00D O 0.9566(9) 0.3554(4) 0.2833(7) 0.054(2) Uani 1 1 d . . . . .
O00E O 0.3327(7) 0.6706(4) 0.3488(7) 0.0481(19) Uani 1 1 d . . . . .
C00F C 0.2982(12) 0.4902(6) 0.5832(10) 0.028(3) Uani 1 1 d . . . . .
H00F H 0.303997 0.533410 0.632028 0.034 Uiso 1 1 calc R U . . .
C00G C 0.6693(11) 0.4322(5) 0.5695(9) 0.028(3) Uani 1 1 d . . . . .
H00G H 0.619887 0.437438 0.632946 0.033 Uiso 1 1 calc R U . . .
C00H C 0.2120(11) 0.4345(5) 0.6033(10) 0.027(3) Uani 1 1 d . . . . .
C00I C 0.8234(11) 0.3648(5) 0.4758(9) 0.033(3) Uani 1 1 d . . . . .
H00I H 0.879721 0.323393 0.473351 0.039 Uiso 1 1 calc R U . . .
C00J C 0.7551(10) 0.3739(5) 0.5706(9) 0.036(3) Uani 1 1 d . . . . .
H00J H 0.767231 0.340439 0.635301 0.043 Uiso 1 1 calc R U . . .
O00K O 0.6639(9) 0.7022(5) 0.5021(8) 0.083(3) Uani 1 1 d . . . . .
C00L C 0.8095(12) 0.4156(7) 0.3856(9) 0.031(3) Uani 1 1 d . . . . .
C00M C 0.0072(11) 0.3726(6) 0.8220(9) 0.043(3) Uani 1 1 d . . . . .
H00A H -0.075058 0.400050 0.814026 0.051 Uiso 1 1 calc R U . . .
H00B H 0.062489 0.392598 0.890687 0.051 Uiso 1 1 calc R U . . .
C00N C 0.1398(11) 0.4408(7) 0.7089(11) 0.032(3) Uani 1 1 d . . . . .
C00O C 0.8717(12) 0.4122(7) 0.2778(10) 0.037(3) Uani 1 1 d . . . . .
C00P C 0.7239(11) 0.4741(6) 0.3918(10) 0.028(3) Uani 1 1 d . . . . .
H00P H 0.714722 0.509949 0.330140 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.2818(10) 0.3666(5) 0.4429(9) 0.035(3) Uani 1 1 d . . . . .
H00Q H 0.277966 0.324026 0.392752 0.042 Uiso 1 1 calc R U . . .
C00R C 0.2039(10) 0.3714(6) 0.5319(9) 0.032(3) Uani 1 1 d . . . . .
H00R H 0.145912 0.332093 0.543675 0.039 Uiso 1 1 calc R U . . .
C00S C 0.3638(12) 0.4239(6) 0.4290(9) 0.032(3) Uani 1 1 d . . . . .
H00S H 0.416700 0.420290 0.367855 0.038 Uiso 1 1 calc R U . . .
C00T C -0.0145(12) 0.2883(6) 0.8352(10) 0.054(3) Uani 1 1 d . . . . .
H00C H -0.064492 0.268970 0.764135 0.081 Uiso 1 1 calc R U . . .
H00D H -0.060944 0.279326 0.902859 0.081 Uiso 1 1 calc R U . . .
H00E H 0.068113 0.262492 0.847196 0.081 Uiso 1 1 calc R U . . .
N00U N 0.6538(10) 0.4824(5) 0.4798(9) 0.027(2) Uani 1 1 d . . . . .
C00V C 1.0154(14) 0.3428(7) 0.1753(11) 0.069(4) Uani 1 1 d . . . . .
H00H H 0.959406 0.363132 0.107344 0.082 Uiso 1 1 calc R U . . .
H00K H 1.098454 0.369222 0.180392 0.082 Uiso 1 1 calc R U . . .
C3 C 1.034(2) 0.2655(7) 0.1599(13) 0.115(8) Uani 1 1 d . . . . .
H3A H 1.079758 0.257515 0.091634 0.173 Uiso 1 1 calc R U . . .
H3B H 0.950904 0.240266 0.147386 0.173 Uiso 1 1 calc R U . . .
H3C H 1.084060 0.244910 0.229973 0.173 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
Ru01 N002 2.123(10) . ?
Ru01 O004 1.930(6) . ?
Ru01 N007 2.075(9) . ?
Ru01 N008 2.071(9) . ?
Ru01 N00B 1.750(8) . ?
Ru01 N00U 2.122(10) . ?
N002 C00F 1.345(15) . ?
N002 C00S 1.348(13) . ?
O003 C00M 1.453(12) . ?
O003 C00N 1.323(13) . ?
O004 H004 0.8735 . ?
O005 C00N 1.194(13) . ?
O006 N007 1.226(11) . ?
N007 O00K 1.222(11) . ?
N008 O00A 1.234(11) . ?
N008 O00E 1.225(10) . ?
O009 C00O 1.198(13) . ?
N00B O00C 1.149(9) . ?
O00D C00O 1.348(14) . ?
O00D C00V 1.469(13) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.384(15) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.376(14) . ?
C00G N00U 1.360(13) . ?
C00H C00N 1.512(16) . ?
C00H C00R 1.388(12) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.385(13) . ?
C00I C00L 1.370(13) . ?
C00J H00J 0.9500 . ?
C00L C00O 1.470(14) . ?
C00L C00P 1.386(16) . ?
C00M H00A 0.9900 . ?
C00M H00B 0.9900 . ?
C00M C00T 1.530(13) . ?
C00P H00P 0.9500 . ?
C00P N00U 1.330(15) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.389(14) . ?
C00Q C00S 1.361(14) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00C 0.9800 . ?
C00T H00D 0.9800 . ?
C00T H00E 0.9800 . ?
C00V H00H 0.9900 . ?
C00V H00K 0.9900 . ?
C00V C3 1.404(17) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
O004 Ru01 N002 87.2(3) . . ?
O004 Ru01 N007 88.3(3) . . ?
O004 Ru01 N008 87.6(3) . . ?
O004 Ru01 N00U 85.9(3) . . ?
N007 Ru01 N002 175.3(4) . . ?
N007 Ru01 N00U 91.4(4) . . ?
N008 Ru01 N002 89.3(4) . . ?
N008 Ru01 N007 89.4(3) . . ?
N008 Ru01 N00U 173.4(4) . . ?
N00B Ru01 N002 95.1(4) . . ?
N00B Ru01 O004 176.5(4) . . ?
N00B Ru01 N007 89.4(4) . . ?
N00B Ru01 N008 89.8(4) . . ?
N00B Ru01 N00U 96.8(4) . . ?
N00U Ru01 N002 89.3(3) . . ?
C00F N002 Ru01 122.4(8) . . ?
C00F N002 C00S 117.6(11) . . ?
C00S N002 Ru01 119.9(8) . . ?
C00N O003 C00M 116.1(8) . . ?
Ru01 O004 H004 109.3 . . ?
O006 N007 Ru01 122.4(7) . . ?
O00K N007 Ru01 118.1(8) . . ?
O00K N007 O006 119.4(10) . . ?
O00A N008 Ru01 119.6(8) . . ?
O00E N008 Ru01 120.5(7) . . ?
O00E N008 O00A 119.9(10) . . ?
O00C N00B Ru01 170.5(8) . . ?
C00O O00D C00V 114.9(9) . . ?
N002 C00F H00F 118.7 . . ?
N002 C00F C00H 122.6(11) . . ?
C00H C00F H00F 118.7 . . ?
C00J C00G H00G 119.3 . . ?
N00U C00G H00G 119.3 . . ?
N00U C00G C00J 121.5(11) . . ?
C00F C00H C00N 119.0(10) . . ?
C00F C00H C00R 118.5(11) . . ?
C00R C00H C00N 122.3(10) . . ?
C00J C00I H00I 120.1 . . ?
C00L C00I H00I 120.1 . . ?
C00L C00I C00J 119.9(10) . . ?
C00G C00J C00I 119.0(9) . . ?
C00G C00J H00J 120.5 . . ?
C00I C00J H00J 120.5 . . ?
C00I C00L C00O 126.3(11) . . ?
C00I C00L C00P 118.0(10) . . ?
C00P C00L C00O 115.7(11) . . ?
O003 C00M H00A 110.7 . . ?
O003 C00M H00B 110.7 . . ?
O003 C00M C00T 105.1(9) . . ?
H00A C00M H00B 108.8 . . ?
C00T C00M H00A 110.7 . . ?
C00T C00M H00B 110.7 . . ?
O003 C00N C00H 109.3(10) . . ?
O005 C00N O003 127.0(11) . . ?
O005 C00N C00H 123.7(10) . . ?
O009 C00O O00D 124.1(11) . . ?
O009 C00O C00L 125.1(12) . . ?
O00D C00O C00L 110.6(10) . . ?
C00L C00P H00P 118.4 . . ?
N00U C00P C00L 123.2(11) . . ?
N00U C00P H00P 118.4 . . ?
C00R C00Q H00Q 120.6 . . ?
C00S C00Q H00Q 120.6 . . ?
C00S C00Q C00R 118.7(10) . . ?
C00H C00R C00Q 119.0(10) . . ?
C00H C00R H00R 120.5 . . ?
C00Q C00R H00R 120.5 . . ?
N002 C00S C00Q 123.5(11) . . ?
N002 C00S H00S 118.3 . . ?
C00Q C00S H00S 118.3 . . ?
C00M C00T H00C 109.5 . . ?
C00M C00T H00D 109.5 . . ?
C00M C00T H00E 109.5 . . ?
H00C C00T H00D 109.5 . . ?
H00C C00T H00E 109.5 . . ?
H00D C00T H00E 109.5 . . ?
C00G N00U Ru01 121.3(8) . . ?
C00P N00U Ru01 120.2(8) . . ?
C00P N00U C00G 118.4(11) . . ?
O00D C00V H00H 109.7 . . ?
O00D C00V H00K 109.7 . . ?
H00H C00V H00K 108.2 . . ?
C3 C00V O00D 109.6(11) . . ?
C3 C00V H00H 109.7 . . ?
C3 C00V H00K 109.7 . . ?
C00V C3 H3A 109.5 . . ?
C00V C3 H3B 109.5 . . ?
C00V C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

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
Ru01 N002 C00F C00H -176.3(8) . . . . ?
Ru01 N002 C00S C00Q 176.2(8) . . . . ?
N002 C00F C00H C00N 174.1(11) . . . . ?
N002 C00F C00H C00R 0.1(18) . . . . ?
C00F N002 C00S C00Q -0.3(17) . . . . ?
C00F C00H C00N O003 -176.1(10) . . . . ?
C00F C00H C00N O005 3.2(18) . . . . ?
C00F C00H C00R C00Q -0.3(17) . . . . ?
C00I C00L C00O O009 169.6(13) . . . . ?
C00I C00L C00O O00D -6.4(18) . . . . ?
C00I C00L C00P N00U -0.9(19) . . . . ?
C00J C00G N00U Ru01 176.3(8) . . . . ?
C00J C00G N00U C00P 0.0(17) . . . . ?
C00J C00I C00L C00O -177.7(11) . . . . ?
C00J C00I C00L C00P -1.6(17) . . . . ?
C00L C00I C00J C00G 3.2(16) . . . . ?
C00L C00P N00U Ru01 -174.6(9) . . . . ?
C00L C00P N00U C00G 1.7(19) . . . . ?
C00M O003 C00N O005 -7.5(18) . . . . ?
C00M O003 C00N C00H 171.8(9) . . . . ?
C00N O003 C00M C00T -155.2(9) . . . . ?
C00N C00H C00R C00Q -174.1(10) . . . . ?
C00O O00D C00V C3 -143.9(14) . . . . ?
C00O C00L C00P N00U 175.7(11) . . . . ?
C00P C00L C00O O009 -7(2) . . . . ?
C00P C00L C00O O00D 177.4(10) . . . . ?
C00R C00H C00N O003 -2.3(16) . . . . ?
C00R C00H C00N O005 177.0(12) . . . . ?
C00R C00Q C00S N002 0.2(17) . . . . ?
C00S N002 C00F C00H 0.2(18) . . . . ?
C00S C00Q C00R C00H 0.1(16) . . . . ?
N00U C00G C00J C00I -2.5(16) . . . . ?
C00V O00D C00O O009 -1.4(19) . . . . ?
C00V O00D C00O C00L 174.6(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_me
_audit_block_doi                 10.5517/ccdc.csd.cc280c8y
_database_code_depnum_ccdc_archive 'CCDC 2085719'
loop_
_audit_author_name
_audit_author_address
'Vladislav Y. Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H15 N5 O10 Ru'
_chemical_formula_sum            'C14 H15 N5 O10 Ru'
_chemical_formula_weight         514.38
_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      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                   10.3004(9)
_cell_length_b                   16.2916(12)
_cell_length_c                   11.4935(9)
_cell_angle_alpha                90
_cell_angle_beta                 94.844(3)
_cell_angle_gamma                90
_cell_volume                     1921.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6965
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      30.85
_cell_measurement_theta_min      2.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0829 before and 0.0542 after correction.
The Ratio of minimum to maximum transmission is 0.9149.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24070
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.122
_diffrn_reflns_theta_min         1.984
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.900
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4836
_reflns_number_total             6065
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.470
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6065
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.054
_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)+(0.0321P)²+0.6640P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0834
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 O002(H002)
2.b Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00I(H00I), C00K(H00K), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S)
2.c Idealised Me refined as rotating group:
 C00T(H00A,H00B,H00C), C00U(H00D,H00E,H00F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
Ru01 Ru 0.31146(2) 0.31785(2) 0.30605(2) 0.01546(6) Uani 1 1 d . . . . .
O002 O 0.28240(16) 0.28834(10) 0.14299(13) 0.0204(3) Uani 1 1 d . . . . .
H002 H 0.255259 0.331246 0.102912 0.031 Uiso 1 1 d R U . . .
O003 O -0.14425(17) 0.11918(11) 0.57436(16) 0.0298(4) Uani 1 1 d . . . . .
O004 O 0.08761(17) 0.41665(10) 0.35159(16) 0.0293(4) Uani 1 1 d . . . . .
O005 O 0.14307(18) 0.43264(10) 0.17635(16) 0.0286(4) Uani 1 1 d . . . . .
O006 O 0.76590(17) 0.08671(11) 0.10461(16) 0.0301(4) Uani 1 1 d . . . . .
O007 O -0.05299(18) 0.24124(11) 0.62353(17) 0.0340(4) Uani 1 1 d . . . . .
O008 O 0.35269(18) 0.38460(11) 0.54048(15) 0.0303(4) Uani 1 1 d . . . . .
O009 O 0.65879(19) 0.19514(11) 0.02321(16) 0.0345(5) Uani 1 1 d . . . . .
N00A N 0.16158(18) 0.40090(11) 0.27483(17) 0.0202(4) Uani 1 1 d . . . . .
N00B N 0.17191(18) 0.22620(11) 0.33997(16) 0.0177(4) Uani 1 1 d . . . . .
O00C O 0.4649(2) 0.41543(12) 0.15562(17) 0.0390(5) Uani 1 1 d . . . . .
N00D N 0.33744(18) 0.35205(11) 0.45157(17) 0.0195(4) Uani 1 1 d . . . . .
O00E O 0.5042(2) 0.44748(13) 0.33497(18) 0.0460(6) Uani 1 1 d . . . . .
N00F N 0.45795(18) 0.22674(11) 0.31510(16) 0.0173(4) Uani 1 1 d . . . . .
N00G N 0.44499(19) 0.40494(12) 0.25868(18) 0.0224(4) Uani 1 1 d . . . . .
C00H C 0.4785(2) 0.17419(13) 0.4051(2) 0.0203(5) Uani 1 1 d . . . . .
H00H H 0.429808 0.180658 0.471122 0.024 Uiso 1 1 calc R U . . .
C00I C 0.5277(2) 0.21728(14) 0.2224(2) 0.0194(4) Uani 1 1 d . . . . .
H00I H 0.514528 0.254715 0.159169 0.023 Uiso 1 1 calc R U . . .
C00J C 0.6182(2) 0.15491(14) 0.2158(2) 0.0197(4) Uani 1 1 d . . . . .
C00K C 0.0954(2) 0.23233(13) 0.4288(2) 0.0192(4) Uani 1 1 d . . . . .
H00K H 0.100779 0.280451 0.475664 0.023 Uiso 1 1 calc R U . . .
C00L C 0.0092(2) 0.17130(14) 0.4544(2) 0.0218(5) Uani 1 1 d . . . . .
C00M C 0.6823(2) 0.14918(15) 0.1037(2) 0.0230(5) Uani 1 1 d . . . . .
C00N C -0.0653(2) 0.18286(15) 0.5597(2) 0.0249(5) Uani 1 1 d . . . . .
C00O C 0.5682(2) 0.11114(14) 0.4046(2) 0.0217(5) Uani 1 1 d . . . . .
H00O H 0.581137 0.075092 0.469527 0.026 Uiso 1 1 calc R U . . .
C00P C 0.0747(3) 0.09599(15) 0.2918(2) 0.0290(6) Uani 1 1 d . . . . .
H00P H 0.067927 0.049542 0.241696 0.035 Uiso 1 1 calc R U . . .
C00Q C 0.1602(2) 0.15876(14) 0.2722(2) 0.0248(5) Uani 1 1 d . . . . .
H00Q H 0.212729 0.154196 0.208430 0.030 Uiso 1 1 calc R U . . .
C00R C -0.0009(2) 0.10154(14) 0.3852(2) 0.0254(5) Uani 1 1 d . . . . .
H00R H -0.058651 0.058404 0.401652 0.030 Uiso 1 1 calc R U . . .
C00S C 0.6391(2) 0.10109(14) 0.3081(2) 0.0214(5) Uani 1 1 d . . . . .
H00S H 0.700865 0.057946 0.305770 0.026 Uiso 1 1 calc R U . . .
C00T C 0.8291(3) 0.07721(18) -0.0030(3) 0.0395(7) Uani 1 1 d . . . . .
H00A H 0.762874 0.068225 -0.068149 0.059 Uiso 1 1 calc R U . . .
H00B H 0.888233 0.030032 0.003987 0.059 Uiso 1 1 calc R U . . .
H00C H 0.878678 0.126981 -0.017471 0.059 Uiso 1 1 calc R U . . .
C00U C -0.2126(3) 0.12225(18) 0.6791(3) 0.0384(7) Uani 1 1 d . . . . .
H00D H -0.263286 0.173126 0.679816 0.058 Uiso 1 1 calc R U . . .
H00E H -0.149461 0.120664 0.747809 0.058 Uiso 1 1 calc R U . . .
H00F H -0.271372 0.075033 0.680687 0.058 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
Ru01 O002 1.9334(15) . ?
Ru01 N00A 2.0614(19) . ?
Ru01 N00B 2.1312(18) . ?
Ru01 N00D 1.762(2) . ?
Ru01 N00F 2.1129(18) . ?
Ru01 N00G 2.0803(19) . ?
O002 H002 0.8702 . ?
O003 C00N 1.338(3) . ?
O003 C00U 1.446(3) . ?
O004 N00A 1.240(2) . ?
O005 N00A 1.244(2) . ?
O006 C00M 1.333(3) . ?
O006 C00T 1.454(3) . ?
O007 C00N 1.202(3) . ?
O008 N00D 1.150(2) . ?
O009 C00M 1.199(3) . ?
N00B C00K 1.346(3) . ?
N00B C00Q 1.346(3) . ?
O00C N00G 1.231(3) . ?
O00E N00G 1.237(3) . ?
N00F C00H 1.346(3) . ?
N00F C00I 1.343(3) . ?
C00H H00H 0.9500 . ?
C00H C00O 1.382(3) . ?
C00I H00I 0.9500 . ?
C00I C00J 1.386(3) . ?
C00J C00M 1.499(3) . ?
C00J C00S 1.380(3) . ?
C00K H00K 0.9500 . ?
C00K C00L 1.381(3) . ?
C00L C00N 1.498(3) . ?
C00L C00R 1.386(3) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.388(3) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.380(3) . ?
C00P C00R 1.381(3) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00T H00A 0.9800 . ?
C00T H00B 0.9800 . ?
C00T H00C 0.9800 . ?
C00U H00D 0.9800 . ?
C00U H00E 0.9800 . ?
C00U H00F 0.9800 . ?

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
O002 Ru01 N00A 86.68(7) . . ?
O002 Ru01 N00B 87.22(7) . . ?
O002 Ru01 N00F 85.67(7) . . ?
O002 Ru01 N00G 88.14(7) . . ?
N00A Ru01 N00B 89.13(7) . . ?
N00A Ru01 N00F 172.27(7) . . ?
N00A Ru01 N00G 90.50(7) . . ?
N00D Ru01 O002 175.96(8) . . ?
N00D Ru01 N00A 90.52(8) . . ?
N00D Ru01 N00B 95.66(8) . . ?
N00D Ru01 N00F 97.17(8) . . ?
N00D Ru01 N00G 88.97(8) . . ?
N00F Ru01 N00B 89.36(7) . . ?
N00G Ru01 N00B 175.36(8) . . ?
N00G Ru01 N00F 90.39(7) . . ?
Ru01 O002 H002 109.3 . . ?
C00N O003 C00U 115.0(2) . . ?
C00M O006 C00T 114.20(19) . . ?
O004 N00A Ru01 120.53(15) . . ?
O004 N00A O005 120.32(19) . . ?
O005 N00A Ru01 119.08(15) . . ?
C00K N00B Ru01 122.30(14) . . ?
C00K N00B C00Q 118.03(19) . . ?
C00Q N00B Ru01 119.66(15) . . ?
O008 N00D Ru01 170.98(18) . . ?
C00H N00F Ru01 123.37(15) . . ?
C00I N00F Ru01 117.99(15) . . ?
C00I N00F C00H 118.47(19) . . ?
O00C N00G Ru01 120.94(17) . . ?
O00C N00G O00E 119.5(2) . . ?
O00E N00G Ru01 119.60(16) . . ?
N00F C00H H00H 118.9 . . ?
N00F C00H C00O 122.1(2) . . ?
C00O C00H H00H 118.9 . . ?
N00F C00I H00I 118.8 . . ?
N00F C00I C00J 122.4(2) . . ?
C00J C00I H00I 118.8 . . ?
C00I C00J C00M 116.1(2) . . ?
C00S C00J C00I 119.0(2) . . ?
C00S C00J C00M 124.8(2) . . ?
N00B C00K H00K 118.8 . . ?
N00B C00K C00L 122.5(2) . . ?
C00L C00K H00K 118.8 . . ?
C00K C00L C00N 117.6(2) . . ?
C00K C00L C00R 119.1(2) . . ?
C00R C00L C00N 123.2(2) . . ?
O006 C00M C00J 111.8(2) . . ?
O009 C00M O006 124.8(2) . . ?
O009 C00M C00J 123.3(2) . . ?
O003 C00N C00L 111.3(2) . . ?
O007 C00N O003 124.8(2) . . ?
O007 C00N C00L 123.9(2) . . ?
C00H C00O H00O 120.4 . . ?
C00H C00O C00S 119.2(2) . . ?
C00S C00O H00O 120.4 . . ?
C00Q C00P H00P 120.4 . . ?
C00Q C00P C00R 119.2(2) . . ?
C00R C00P H00P 120.4 . . ?
N00B C00Q C00P 122.5(2) . . ?
N00B C00Q H00Q 118.8 . . ?
C00P C00Q H00Q 118.8 . . ?
C00L C00R H00R 120.7 . . ?
C00P C00R C00L 118.7(2) . . ?
C00P C00R H00R 120.7 . . ?
C00J C00S C00O 118.8(2) . . ?
C00J C00S H00S 120.6 . . ?
C00O C00S H00S 120.6 . . ?
O006 C00T H00A 109.5 . . ?
O006 C00T H00B 109.5 . . ?
O006 C00T H00C 109.5 . . ?
H00A C00T H00B 109.5 . . ?
H00A C00T H00C 109.5 . . ?
H00B C00T H00C 109.5 . . ?
O003 C00U H00D 109.5 . . ?
O003 C00U H00E 109.5 . . ?
O003 C00U H00F 109.5 . . ?
H00D C00U H00E 109.5 . . ?
H00D C00U H00F 109.5 . . ?
H00E C00U H00F 109.5 . . ?

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
Ru01 N00B C00K C00L -176.85(17) . . . . ?
Ru01 N00B C00Q C00P 177.9(2) . . . . ?
Ru01 N00F C00H C00O 174.85(17) . . . . ?
Ru01 N00F C00I C00J -174.46(17) . . . . ?
N00B C00K C00L C00N 176.5(2) . . . . ?
N00B C00K C00L C00R -1.1(3) . . . . ?
N00F C00H C00O C00S -0.4(4) . . . . ?
N00F C00I C00J C00M 176.3(2) . . . . ?
N00F C00I C00J C00S -0.9(4) . . . . ?
C00H N00F C00I C00J 0.9(3) . . . . ?
C00H C00O C00S C00J 0.4(3) . . . . ?
C00I N00F C00H C00O -0.3(3) . . . . ?
C00I C00J C00M O006 -178.9(2) . . . . ?
C00I C00J C00M O009 0.2(4) . . . . ?
C00I C00J C00S C00O 0.2(3) . . . . ?
C00K N00B C00Q C00P -1.0(4) . . . . ?
C00K C00L C00N O003 -179.7(2) . . . . ?
C00K C00L C00N O007 -1.1(4) . . . . ?
C00K C00L C00R C00P -0.8(4) . . . . ?
C00M C00J C00S C00O -176.7(2) . . . . ?
C00N C00L C00R C00P -178.3(2) . . . . ?
C00Q N00B C00K C00L 2.0(3) . . . . ?
C00Q C00P C00R C00L 1.7(4) . . . . ?
C00R C00L C00N O003 -2.2(3) . . . . ?
C00R C00L C00N O007 176.4(3) . . . . ?
C00R C00P C00Q N00B -0.9(4) . . . . ?
C00S C00J C00M O006 -1.9(3) . . . . ?
C00S C00J C00M O009 177.2(3) . . . . ?
C00T O006 C00M O009 -0.3(4) . . . . ?
C00T O006 C00M C00J 178.8(2) . . . . ?
C00U O003 C00N O007 -3.1(4) . . . . ?
C00U O003 C00N C00L 175.5(2) . . . . ?

_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_1_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc280c9z
_database_code_depnum_ccdc_archive 'CCDC 2085720'
loop_
_audit_author_name
_audit_author_address
'Vladislav Y. Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-09-09 downloaded from the CCDC.
;
_audit_creation_date             2021-05-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H19 N5 O10 Ru'
_chemical_formula_sum            'C16 H19 N5 O10 Ru'
_chemical_formula_weight         542.43
_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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   12.8083(5)
_cell_length_b                   15.1963(6)
_cell_length_c                   21.7231(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4228.2(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.830
_exptl_absorpt_coefficient_mu    0.806
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1318 before and 0.0709 after correction.
The Ratio of minimum to maximum transmission is 0.9082.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            158947
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.326
_diffrn_reflns_theta_min         1.875
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_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                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7035
_reflns_number_total             9852
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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         0.629
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.180
_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     292
_refine_ls_number_reflns         9852
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0424
_refine_ls_restrained_S_all      1.077
_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)+(0.0499P)²+2.7391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1033
_refine_ls_wR_factor_ref         0.1156
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Rotating group:
 O005(H005)
2.b Secondary CH2 refined with riding coordinates:
 C00T(H00A,H00B), C00V(H00F,H00G)
2.c Aromatic/amide H refined with riding coordinates:
 C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R)
2.d Idealised Me refined as rotating group:
 C00U(H00C,H00D,H00E), C00W(H00H,H00M,H00N)
;
_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
Ru01 Ru 0.23514(2) 0.72353(2) 0.42346(2) 0.02159(5) Uani 1 1 d . . . . .
O002 O 0.42941(13) 0.58431(12) 0.15768(7) 0.0349(3) Uani 1 1 d . . . . .
O003 O 0.42223(13) 0.56960(10) 0.68689(7) 0.0320(3) Uani 1 1 d . . . . .
O004 O 0.26091(12) 0.59396(12) 0.18710(7) 0.0361(4) Uani 1 1 d . . . . .
O005 O 0.15926(12) 0.62402(10) 0.39374(8) 0.0324(3) Uani 1 1 d . . . . .
H005 H 0.095183 0.639695 0.383298 0.049 Uiso 1 1 d R U . . .
N006 N 0.34995(12) 0.69253(11) 0.35641(7) 0.0211(3) Uani 1 1 d . . . . .
O007 O 0.13326(14) 0.88000(11) 0.37956(7) 0.0369(4) Uani 1 1 d . . . . .
O008 O 0.34183(14) 0.88342(11) 0.46226(8) 0.0370(4) Uani 1 1 d . . . . .
O009 O 0.14065(15) 0.78204(11) 0.53678(8) 0.0402(4) Uani 1 1 d . . . . .
N00A N 0.30891(13) 0.63534(10) 0.48544(7) 0.0229(3) Uani 1 1 d . . . . .
N00B N 0.11808(14) 0.74501(12) 0.48753(9) 0.0304(4) Uani 1 1 d . . . . .
O00C O 0.02703(14) 0.72222(13) 0.47711(10) 0.0479(5) Uani 1 1 d . . . . .
O00D O 0.12426(18) 0.77575(13) 0.31360(10) 0.0509(5) Uani 1 1 d . . . . .
O00E O 0.3675(2) 0.70693(12) 0.66586(9) 0.0529(6) Uani 1 1 d . . . . .
N00F N 0.30402(13) 0.81755(11) 0.44880(7) 0.0227(3) Uani 1 1 d . . . . .
N00G N 0.15282(14) 0.80335(13) 0.36346(8) 0.0293(3) Uani 1 1 d . . . . .
C00H C 0.39432(14) 0.63701(12) 0.25709(8) 0.0215(3) Uani 1 1 d . . . . .
C00I C 0.32187(15) 0.66085(13) 0.30134(8) 0.0226(3) Uani 1 1 d . . . . .
H00I H 0.249688 0.654511 0.292306 0.027 Uiso 1 1 calc R U . . .
C00J C 0.49959(15) 0.64627(13) 0.26988(9) 0.0237(3) Uani 1 1 d . . . . .
H00J H 0.550756 0.630239 0.240272 0.028 Uiso 1 1 calc R U . . .
C00K C 0.45276(15) 0.70183(13) 0.36888(9) 0.0232(3) Uani 1 1 d . . . . .
H00K H 0.473181 0.724470 0.407822 0.028 Uiso 1 1 calc R U . . .
C00L C 0.33094(16) 0.65883(13) 0.54345(9) 0.0253(4) Uani 1 1 d . . . . .
H00L H 0.318777 0.717968 0.555677 0.030 Uiso 1 1 calc R U . . .
C00M C 0.35276(16) 0.60361(13) 0.19722(8) 0.0246(3) Uani 1 1 d . . . . .
C00N C 0.37064(17) 0.60044(13) 0.58617(9) 0.0257(4) Uani 1 1 d . . . . .
C00O C 0.32851(16) 0.55194(13) 0.46769(9) 0.0267(4) Uani 1 1 d . . . . .
H00O H 0.313228 0.534785 0.426616 0.032 Uiso 1 1 calc R U . . .
C00P C 0.37029(18) 0.49084(13) 0.50783(10) 0.0300(4) Uani 1 1 d . . . . .
H00P H 0.384983 0.432786 0.494104 0.036 Uiso 1 1 calc R U . . .
C00Q C 0.39064(18) 0.51469(14) 0.56824(10) 0.0298(4) Uani 1 1 d . . . . .
H00Q H 0.417729 0.473090 0.596707 0.036 Uiso 1 1 calc R U . . .
C00R C 0.52891(15) 0.67946(13) 0.32683(9) 0.0247(3) Uani 1 1 d . . . . .
H00R H 0.600640 0.686686 0.336738 0.030 Uiso 1 1 calc R U . . .
C00S C 0.38671(18) 0.63262(14) 0.65042(9) 0.0298(4) Uani 1 1 d . . . . .
C00T C 0.4405(2) 0.59302(16) 0.75084(10) 0.0374(5) Uani 1 1 d . . . . .
H00A H 0.460388 0.655855 0.753689 0.045 Uiso 1 1 calc R U . . .
H00B H 0.498669 0.557333 0.767537 0.045 Uiso 1 1 calc R U . . .
C00U C 0.3434(2) 0.5768(2) 0.78784(12) 0.0496(7) Uani 1 1 d . . . . .
H00C H 0.287520 0.615661 0.773257 0.074 Uiso 1 1 calc R U . . .
H00D H 0.357450 0.588918 0.831371 0.074 Uiso 1 1 calc R U . . .
H00E H 0.321764 0.515352 0.783037 0.074 Uiso 1 1 calc R U . . .
C00V C 0.3972(2) 0.5522(2) 0.09765(11) 0.0504(7) Uani 1 1 d . . . . .
H00F H 0.440235 0.580269 0.065279 0.060 Uiso 1 1 calc R U . . .
H00G H 0.323323 0.568277 0.090239 0.060 Uiso 1 1 calc R U . . .
C00W C 0.4089(4) 0.4569(3) 0.0943(2) 0.0942(17) Uani 1 1 d . . . . .
H00H H 0.384539 0.435987 0.054121 0.141 Uiso 1 1 calc R U . . .
H00M H 0.367430 0.429289 0.126946 0.141 Uiso 1 1 calc R U . . .
H00N H 0.482591 0.441297 0.099630 0.141 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
Ru01 O005 1.9100(15) . ?
Ru01 N006 2.1228(15) . ?
Ru01 N00A 2.1216(16) . ?
Ru01 N00B 2.0716(18) . ?
Ru01 N00F 1.7671(16) . ?
Ru01 N00G 2.0694(19) . ?
O002 C00M 1.337(2) . ?
O002 C00V 1.452(3) . ?
O003 C00S 1.324(3) . ?
O003 C00T 1.453(3) . ?
O004 C00M 1.206(2) . ?
O005 H005 0.8842 . ?
N006 C00I 1.339(2) . ?
N006 C00K 1.352(2) . ?
O007 N00G 1.242(2) . ?
O008 N00F 1.150(2) . ?
O009 N00B 1.243(3) . ?
N00A C00L 1.340(2) . ?
N00A C00O 1.348(2) . ?
N00B O00C 1.237(3) . ?
O00D N00G 1.218(2) . ?
O00E C00S 1.204(3) . ?
C00H C00I 1.384(3) . ?
C00H C00J 1.384(3) . ?
C00H C00M 1.494(3) . ?
C00I H00I 0.9500 . ?
C00J H00J 0.9500 . ?
C00J C00R 1.388(3) . ?
C00K H00K 0.9500 . ?
C00K C00R 1.379(3) . ?
C00L H00L 0.9500 . ?
C00L C00N 1.381(3) . ?
C00N C00Q 1.384(3) . ?
C00N C00S 1.493(3) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.382(3) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.386(3) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00T H00A 0.9900 . ?
C00T H00B 0.9900 . ?
C00T C00U 1.502(4) . ?
C00U H00C 0.9800 . ?
C00U H00D 0.9800 . ?
C00U H00E 0.9800 . ?
C00V H00F 0.9900 . ?
C00V H00G 0.9900 . ?
C00V C00W 1.459(5) . ?
C00W H00H 0.9800 . ?
C00W H00M 0.9800 . ?
C00W H00N 0.9800 . ?

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
O005 Ru01 N006 86.84(6) . . ?
O005 Ru01 N00A 86.62(7) . . ?
O005 Ru01 N00B 89.06(7) . . ?
O005 Ru01 N00G 89.53(7) . . ?
N00A Ru01 N006 89.24(6) . . ?
N00B Ru01 N006 175.82(7) . . ?
N00B Ru01 N00A 89.75(7) . . ?
N00F Ru01 O005 178.11(7) . . ?
N00F Ru01 N006 92.71(7) . . ?
N00F Ru01 N00A 95.21(7) . . ?
N00F Ru01 N00B 91.42(8) . . ?
N00F Ru01 N00G 88.66(7) . . ?
N00G Ru01 N006 92.91(6) . . ?
N00G Ru01 N00A 175.48(7) . . ?
N00G Ru01 N00B 87.82(7) . . ?
C00M O002 C00V 116.22(18) . . ?
C00S O003 C00T 116.78(17) . . ?
Ru01 O005 H005 110.2 . . ?
C00I N006 Ru01 120.46(12) . . ?
C00I N006 C00K 118.58(16) . . ?
C00K N006 Ru01 120.94(12) . . ?
C00L N00A Ru01 121.49(13) . . ?
C00L N00A C00O 118.69(17) . . ?
C00O N00A Ru01 119.69(13) . . ?
O009 N00B Ru01 118.77(15) . . ?
O00C N00B Ru01 121.01(16) . . ?
O00C N00B O009 120.22(19) . . ?
O008 N00F Ru01 173.42(16) . . ?
O007 N00G Ru01 118.37(14) . . ?
O00D N00G Ru01 120.76(15) . . ?
O00D N00G O007 120.87(19) . . ?
C00I C00H C00M 117.03(17) . . ?
C00J C00H C00I 119.15(17) . . ?
C00J C00H C00M 123.81(17) . . ?
N006 C00I C00H 122.31(17) . . ?
N006 C00I H00I 118.8 . . ?
C00H C00I H00I 118.8 . . ?
C00H C00J H00J 120.7 . . ?
C00H C00J C00R 118.66(17) . . ?
C00R C00J H00J 120.7 . . ?
N006 C00K H00K 119.0 . . ?
N006 C00K C00R 122.04(17) . . ?
C00R C00K H00K 119.0 . . ?
N00A C00L H00L 118.7 . . ?
N00A C00L C00N 122.58(18) . . ?
C00N C00L H00L 118.7 . . ?
O002 C00M C00H 111.84(17) . . ?
O004 C00M O002 124.93(18) . . ?
O004 C00M C00H 123.21(18) . . ?
C00L C00N C00Q 118.94(18) . . ?
C00L C00N C00S 117.94(18) . . ?
C00Q C00N C00S 123.09(19) . . ?
N00A C00O H00O 119.2 . . ?
N00A C00O C00P 121.56(19) . . ?
C00P C00O H00O 119.2 . . ?
C00O C00P H00P 120.2 . . ?
C00O C00P C00Q 119.64(19) . . ?
C00Q C00P H00P 120.2 . . ?
C00N C00Q C00P 118.6(2) . . ?
C00N C00Q H00Q 120.7 . . ?
C00P C00Q H00Q 120.7 . . ?
C00J C00R H00R 120.4 . . ?
C00K C00R C00J 119.26(17) . . ?
C00K C00R H00R 120.4 . . ?
O003 C00S C00N 111.72(18) . . ?
O00E C00S O003 125.6(2) . . ?
O00E C00S C00N 122.7(2) . . ?
O003 C00T H00A 109.7 . . ?
O003 C00T H00B 109.7 . . ?
O003 C00T C00U 109.7(2) . . ?
H00A C00T H00B 108.2 . . ?
C00U C00T H00A 109.7 . . ?
C00U C00T H00B 109.7 . . ?
C00T C00U H00C 109.5 . . ?
C00T C00U H00D 109.5 . . ?
C00T C00U H00E 109.5 . . ?
H00C C00U H00D 109.5 . . ?
H00C C00U H00E 109.5 . . ?
H00D C00U H00E 109.5 . . ?
O002 C00V H00F 109.6 . . ?
O002 C00V H00G 109.6 . . ?
O002 C00V C00W 110.4(3) . . ?
H00F C00V H00G 108.1 . . ?
C00W C00V H00F 109.6 . . ?
C00W C00V H00G 109.6 . . ?
C00V C00W H00H 109.5 . . ?
C00V C00W H00M 109.5 . . ?
C00V C00W H00N 109.5 . . ?
H00H C00W H00M 109.5 . . ?
H00H C00W H00N 109.5 . . ?
H00M C00W H00N 109.5 . . ?

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
Ru01 N006 C00I C00H -177.76(14) . . . . ?
Ru01 N006 C00K C00R 177.86(15) . . . . ?
Ru01 N00A C00L C00N 174.29(15) . . . . ?
Ru01 N00A C00O C00P -175.82(16) . . . . ?
N006 C00K C00R C00J -0.1(3) . . . . ?
N00A C00L C00N C00Q 1.4(3) . . . . ?
N00A C00L C00N C00S -176.69(19) . . . . ?
N00A C00O C00P C00Q 1.5(3) . . . . ?
C00H C00J C00R C00K 0.2(3) . . . . ?
C00I N006 C00K C00R -0.2(3) . . . . ?
C00I C00H C00J C00R -0.1(3) . . . . ?
C00I C00H C00M O002 178.75(17) . . . . ?
C00I C00H C00M O004 -2.7(3) . . . . ?
C00J C00H C00I N006 -0.2(3) . . . . ?
C00J C00H C00M O002 -0.3(3) . . . . ?
C00J C00H C00M O004 178.3(2) . . . . ?
C00K N006 C00I C00H 0.3(3) . . . . ?
C00L N00A C00O C00P 0.1(3) . . . . ?
C00L C00N C00Q C00P 0.2(3) . . . . ?
C00L C00N C00S O003 178.25(19) . . . . ?
C00L C00N C00S O00E -0.8(4) . . . . ?
C00M O002 C00V C00W -101.8(3) . . . . ?
C00M C00H C00I N006 -179.25(17) . . . . ?
C00M C00H C00J C00R 178.90(18) . . . . ?
C00O N00A C00L C00N -1.6(3) . . . . ?
C00O C00P C00Q C00N -1.6(3) . . . . ?
C00Q C00N C00S O003 0.3(3) . . . . ?
C00Q C00N C00S O00E -178.8(3) . . . . ?
C00S O003 C00T C00U 90.1(2) . . . . ?
C00S C00N C00Q C00P 178.2(2) . . . . ?
C00T O003 C00S O00E -0.8(4) . . . . ?
C00T O003 C00S C00N -179.74(19) . . . . ?
C00V O002 C00M O004 2.2(3) . . . . ?
C00V O002 C00M C00H -179.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
