# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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. 
# 
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data_am518_aged_150k
_database_code_depnum_ccdc_archive 'CCDC 1965914'
loop_
_audit_author_name
_audit_author_address
'V. Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C20 H20 Cl N5 O Ru 2+), 2(Cl O4 1-), H2 O'
_chemical_formula_sum            'C20 H22 Cl3 N5 O10 Ru'
_chemical_formula_weight         699.84
_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'
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/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                   13.1693(11)
_cell_length_b                   13.9462(12)
_cell_length_c                   14.9983(11)
_cell_angle_alpha                90
_cell_angle_beta                 99.084(2)
_cell_angle_gamma                90
_cell_volume                     2720.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6631
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.55
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0448 before and 0.0339 after correction. The Ratio of minimum to maximum transmission is 0.8508. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17608
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.592
_diffrn_reflns_theta_min         1.914
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6886
_reflns_number_total             8340
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         8340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      0.987
_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)+(0.0341P)²+2.0125P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Free rotating group:
 O1W(H1WA,H1WB)
2.b Aromatic/amide H refined with riding coordinates:
 C111(H111), C112(H112), C113(H113), C114(H114), C115(H115), C121(H121),
 C122(H122), C123(H123), C124(H124), C125(H125), C131(H131), C132(H132),
 C133(H133), C134(H134), C135(H135), C141(H141), C142(H142), C143(H143),
 C144(H144), C145(H145)
;
_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 0.52685(2) 0.51846(2) 0.24296(2) 0.01378(4) Uani 1 1 d . . . . .
Cl11 Cl 0.58837(4) 0.58282(4) 0.11921(3) 0.02294(10) Uani 1 1 d . . . . .
O11 O 0.46683(12) 0.44545(13) 0.40765(10) 0.0276(3) Uani 1 1 d . . . . .
N11 N 0.48548(12) 0.47353(12) 0.34102(11) 0.0165(3) Uani 1 1 d . . . . .
N111 N 0.37789(12) 0.54731(12) 0.17543(11) 0.0170(3) Uani 1 1 d . . . . .
N121 N 0.54083(13) 0.65642(12) 0.29955(11) 0.0177(3) Uani 1 1 d . . . . .
N131 N 0.67998(12) 0.48396(12) 0.29908(11) 0.0167(3) Uani 1 1 d . . . . .
N141 N 0.51283(13) 0.38306(12) 0.17993(11) 0.0187(3) Uani 1 1 d . . . . .
C111 C 0.30386(16) 0.58138(16) 0.21914(13) 0.0215(4) Uani 1 1 d . . . . .
H111 H 0.3217 0.6018 0.2800 0.026 Uiso 1 1 calc R . . . .
C112 C 0.20268(17) 0.58745(18) 0.17804(15) 0.0284(5) Uani 1 1 d . . . . .
H112 H 0.1519 0.6124 0.2101 0.034 Uiso 1 1 calc R . . . .
C113 C 0.17586(17) 0.55686(18) 0.08986(15) 0.0286(5) Uani 1 1 d . . . . .
H113 H 0.1061 0.5582 0.0613 0.034 Uiso 1 1 calc R . . . .
C114 C 0.25194(16) 0.52436(17) 0.04389(14) 0.0248(4) Uani 1 1 d . . . . .
H114 H 0.2355 0.5050 -0.0174 0.030 Uiso 1 1 calc R . . . .
C115 C 0.35166(16) 0.52025(16) 0.08768(13) 0.0208(4) Uani 1 1 d . . . . .
H115 H 0.4038 0.4978 0.0558 0.025 Uiso 1 1 calc R . . . .
C121 C 0.59267(16) 0.66896(15) 0.38359(13) 0.0211(4) Uani 1 1 d . . . . .
H121 H 0.6258 0.6153 0.4147 0.025 Uiso 1 1 calc R . . . .
C122 C 0.59941(19) 0.75699(17) 0.42617(16) 0.0300(5) Uani 1 1 d . . . . .
H122 H 0.6370 0.7638 0.4853 0.036 Uiso 1 1 calc R . . . .
C123 C 0.5508(2) 0.83485(18) 0.38169(17) 0.0345(5) Uani 1 1 d . . . . .
H123 H 0.5536 0.8960 0.4099 0.041 Uiso 1 1 calc R . . . .
C124 C 0.4976(2) 0.82240(16) 0.29479(16) 0.0301(5) Uani 1 1 d . . . . .
H124 H 0.4637 0.8751 0.2627 0.036 Uiso 1 1 calc R . . . .
C125 C 0.49450(17) 0.73286(15) 0.25572(14) 0.0226(4) Uani 1 1 d . . . . .
H125 H 0.4586 0.7248 0.1961 0.027 Uiso 1 1 calc R . . . .
C131 C 0.69903(15) 0.39902(15) 0.34099(14) 0.0203(4) Uani 1 1 d . . . . .
H131 H 0.6426 0.3586 0.3477 0.024 Uiso 1 1 calc R . . . .
C132 C 0.79702(16) 0.36828(16) 0.37457(15) 0.0247(4) Uani 1 1 d . . . . .
H132 H 0.8079 0.3078 0.4036 0.030 Uiso 1 1 calc R . . . .
C133 C 0.87949(16) 0.42711(18) 0.36533(15) 0.0269(5) Uani 1 1 d . . . . .
H133 H 0.9479 0.4079 0.3882 0.032 Uiso 1 1 calc R . . . .
C134 C 0.86023(16) 0.51427(17) 0.32220(15) 0.0262(4) Uani 1 1 d . . . . .
H134 H 0.9156 0.5556 0.3145 0.031 Uiso 1 1 calc R . . . .
C135 C 0.76007(15) 0.54108(16) 0.29032(14) 0.0215(4) Uani 1 1 d . . . . .
H135 H 0.7475 0.6015 0.2614 0.026 Uiso 1 1 calc R . . . .
C141 C 0.42809(17) 0.32925(16) 0.18147(15) 0.0239(4) Uani 1 1 d . . . . .
H141 H 0.3779 0.3504 0.2161 0.029 Uiso 1 1 calc R . . . .
C142 C 0.4122(2) 0.24409(17) 0.13407(16) 0.0332(5) Uani 1 1 d . . . . .
H142 H 0.3513 0.2080 0.1352 0.040 Uiso 1 1 calc R . . . .
C143 C 0.4858(2) 0.21216(19) 0.08509(16) 0.0385(6) Uani 1 1 d . . . . .
H143 H 0.4761 0.1540 0.0518 0.046 Uiso 1 1 calc R . . . .
C144 C 0.5737(2) 0.26593(19) 0.08518(16) 0.0354(6) Uani 1 1 d . . . . .
H144 H 0.6258 0.2447 0.0526 0.043 Uiso 1 1 calc R . . . .
C145 C 0.58545(18) 0.35099(17) 0.13294(14) 0.0262(4) Uani 1 1 d . . . . .
H145 H 0.6461 0.3878 0.1327 0.031 Uiso 1 1 calc R . . . .
Cl2 Cl 0.41033(4) 0.83018(4) 0.61097(4) 0.02550(11) Uani 1 1 d . . . . .
O23 O 0.33424(17) 0.80546(16) 0.53551(15) 0.0523(5) Uani 1 1 d . . . . .
O21 O 0.37015(17) 0.81086(15) 0.69294(15) 0.0491(5) Uani 1 1 d . . . . .
O22 O 0.43680(14) 0.92964(13) 0.60815(15) 0.0428(5) Uani 1 1 d . . . . .
O24 O 0.49925(14) 0.77058(14) 0.61132(15) 0.0448(5) Uani 1 1 d . . . . .
Cl3 Cl 0.19503(4) 0.42789(4) 0.39800(3) 0.02485(11) Uani 1 1 d . . . . .
O32 O 0.26213(14) 0.46346(15) 0.47603(12) 0.0402(4) Uani 1 1 d . . . . .
O34 O 0.25457(14) 0.40109(15) 0.32983(12) 0.0405(4) Uani 1 1 d . . . . .
O33 O 0.12293(14) 0.50115(14) 0.36320(14) 0.0404(4) Uani 1 1 d . . . . .
O31 O 0.13916(17) 0.34570(16) 0.42213(14) 0.0501(5) Uani 1 1 d . . . . .
O1W O 0.36198(18) 0.63583(17) 0.42887(14) 0.0496(5) Uani 1 1 d . . . . .
H1WA H 0.3216 0.5960 0.4510 0.074 Uiso 1 1 d G . . . .
H1WB H 0.3619 0.6870 0.4620 0.074 Uiso 1 1 d G . . . .


_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 Cl11 2.3198(5) . ?
Ru1 N11 1.7623(16) . ?
Ru1 N111 2.0997(16) . ?
Ru1 N121 2.0992(17) . ?
Ru1 N131 2.1144(16) . ?
Ru1 N141 2.1067(17) . ?
O11 N11 1.136(2) . ?
N111 C111 1.345(2) . ?
N111 C115 1.360(2) . ?
N121 C121 1.347(3) . ?
N121 C125 1.347(3) . ?
N131 C131 1.346(3) . ?
N131 C135 1.345(2) . ?
N141 C141 1.348(3) . ?
N141 C145 1.351(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.380(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.382(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.379(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.374(3) . ?
C115 H115 0.9500 . ?
C121 H121 0.9500 . ?
C121 C122 1.380(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.378(3) . ?
C123 H123 0.9500 . ?
C123 C124 1.390(3) . ?
C124 H124 0.9500 . ?
C124 C125 1.377(3) . ?
C125 H125 0.9500 . ?
C131 H131 0.9500 . ?
C131 C132 1.377(3) . ?
C132 H132 0.9500 . ?
C132 C133 1.386(3) . ?
C133 H133 0.9500 . ?
C133 C134 1.381(3) . ?
C134 H134 0.9500 . ?
C134 C135 1.382(3) . ?
C135 H135 0.9500 . ?
C141 H141 0.9500 . ?
C141 C142 1.383(3) . ?
C142 H142 0.9500 . ?
C142 C143 1.379(4) . ?
C143 H143 0.9500 . ?
C143 C144 1.379(4) . ?
C144 H144 0.9500 . ?
C144 C145 1.382(3) . ?
C145 H145 0.9500 . ?
Cl2 O23 1.430(2) . ?
Cl2 O21 1.439(2) . ?
Cl2 O22 1.4324(18) . ?
Cl2 O24 1.4354(18) . ?
Cl3 O32 1.4386(19) . ?
Cl3 O34 1.4328(18) . ?
Cl3 O33 1.4358(18) . ?
Cl3 O31 1.4389(19) . ?
O1W H1WA 0.8700 . ?
O1W H1WB 0.8701 . ?

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
N11 Ru1 Cl11 176.69(6) . . ?
N11 Ru1 N111 94.72(7) . . ?
N11 Ru1 N121 90.43(7) . . ?
N11 Ru1 N131 89.31(7) . . ?
N11 Ru1 N141 92.24(7) . . ?
N111 Ru1 Cl11 87.57(5) . . ?
N111 Ru1 N131 174.47(6) . . ?
N111 Ru1 N141 86.92(7) . . ?
N121 Ru1 Cl11 87.10(5) . . ?
N121 Ru1 N111 92.01(7) . . ?
N121 Ru1 N131 91.74(7) . . ?
N121 Ru1 N141 177.20(6) . . ?
N131 Ru1 Cl11 88.57(5) . . ?
N141 Ru1 Cl11 90.27(5) . . ?
N141 Ru1 N131 89.15(6) . . ?
O11 N11 Ru1 174.42(16) . . ?
C111 N111 Ru1 121.77(13) . . ?
C111 N111 C115 118.49(17) . . ?
C115 N111 Ru1 119.26(13) . . ?
C121 N121 Ru1 119.77(14) . . ?
C121 N121 C125 118.53(18) . . ?
C125 N121 Ru1 121.61(14) . . ?
C131 N131 Ru1 118.81(13) . . ?
C135 N131 Ru1 122.67(14) . . ?
C135 N131 C131 118.42(17) . . ?
C141 N141 Ru1 120.36(14) . . ?
C141 N141 C145 118.74(19) . . ?
C145 N141 Ru1 120.79(15) . . ?
N111 C111 H111 119.1 . . ?
N111 C111 C112 121.82(19) . . ?
C112 C111 H111 119.1 . . ?
C111 C112 H112 120.3 . . ?
C111 C112 C113 119.5(2) . . ?
C113 C112 H112 120.3 . . ?
C112 C113 H113 120.5 . . ?
C114 C113 C112 118.9(2) . . ?
C114 C113 H113 120.5 . . ?
C113 C114 H114 120.3 . . ?
C115 C114 C113 119.3(2) . . ?
C115 C114 H114 120.3 . . ?
N111 C115 C114 121.91(19) . . ?
N111 C115 H115 119.0 . . ?
C114 C115 H115 119.0 . . ?
N121 C121 H121 118.8 . . ?
N121 C121 C122 122.3(2) . . ?
C122 C121 H121 118.8 . . ?
C121 C122 H122 120.5 . . ?
C123 C122 C121 119.1(2) . . ?
C123 C122 H122 120.5 . . ?
C122 C123 H123 120.6 . . ?
C122 C123 C124 118.8(2) . . ?
C124 C123 H123 120.6 . . ?
C123 C124 H124 120.4 . . ?
C125 C124 C123 119.3(2) . . ?
C125 C124 H124 120.4 . . ?
N121 C125 C124 122.0(2) . . ?
N121 C125 H125 119.0 . . ?
C124 C125 H125 119.0 . . ?
N131 C131 H131 118.7 . . ?
N131 C131 C132 122.65(19) . . ?
C132 C131 H131 118.7 . . ?
C131 C132 H132 120.6 . . ?
C131 C132 C133 118.9(2) . . ?
C133 C132 H132 120.6 . . ?
C132 C133 H133 120.7 . . ?
C134 C133 C132 118.6(2) . . ?
C134 C133 H133 120.7 . . ?
C133 C134 H134 120.2 . . ?
C133 C134 C135 119.7(2) . . ?
C135 C134 H134 120.2 . . ?
N131 C135 C134 121.8(2) . . ?
N131 C135 H135 119.1 . . ?
C134 C135 H135 119.1 . . ?
N141 C141 H141 119.1 . . ?
N141 C141 C142 121.8(2) . . ?
C142 C141 H141 119.1 . . ?
C141 C142 H142 120.4 . . ?
C143 C142 C141 119.3(2) . . ?
C143 C142 H142 120.4 . . ?
C142 C143 H143 120.5 . . ?
C144 C143 C142 119.0(2) . . ?
C144 C143 H143 120.5 . . ?
C143 C144 H144 120.2 . . ?
C143 C144 C145 119.5(2) . . ?
C145 C144 H144 120.2 . . ?
N141 C145 C144 121.6(2) . . ?
N141 C145 H145 119.2 . . ?
C144 C145 H145 119.2 . . ?
O23 Cl2 O21 108.96(14) . . ?
O23 Cl2 O22 110.69(13) . . ?
O23 Cl2 O24 109.42(13) . . ?
O22 Cl2 O21 109.31(12) . . ?
O22 Cl2 O24 111.01(12) . . ?
O24 Cl2 O21 107.36(13) . . ?
O32 Cl3 O31 110.05(12) . . ?
O34 Cl3 O32 109.60(11) . . ?
O34 Cl3 O33 109.34(12) . . ?
O34 Cl3 O31 109.32(13) . . ?
O33 Cl3 O32 109.66(13) . . ?
O33 Cl3 O31 108.86(13) . . ?
H1WA O1W H1WB 104.5 . . ?

_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_am5162_150k
_database_code_depnum_ccdc_archive 'CCDC 1965916'
loop_
_audit_author_name
_audit_author_address
'V. Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C20 H21 N5 O2 Ru 2+), 2(Cl O4 1-), (H2 O)'
_chemical_formula_sum            'C20 H23 Cl2 N5 O11 Ru'
_chemical_formula_weight         681.40
_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'
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           15
_space_group_name_H-M_alt        'C 1 2/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'
'-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                   26.4019(10)
_cell_length_b                   15.6825(6)
_cell_length_c                   22.9171(13)
_cell_angle_alpha                90
_cell_angle_beta                 121.5710(10)
_cell_angle_gamma                90
_cell_volume                     8084.4(6)
_cell_formula_units_Z            12
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.80
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.798
_exptl_absorpt_coefficient_mu    0.845
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6518
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0434 before and 0.0360 after correction. The Ratio of minimum to maximum transmission is 0.8736. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'yellowish orange'
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4128
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22640
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.583
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_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_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8810
_reflns_number_total             10402
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.823
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         10402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.039
_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)+(0.0332P)²+8.4511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0756
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(Cl4)=Sof(O41)=Sof(O42)=Sof(O43)=Sof(O44)=1-FVAR(1)
 Sof(Cl3)=Sof(O31)=Sof(O32)=Sof(O33)=Sof(O34)=FVAR(1)
 Fixed Sof: O2W(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C111(H111), C112(H112), C113(H113), C114(H114), C115(H115), C121(H121),
 C122(H122), C123(H123), C124(H124), C125(H125), C211(H211), C212(H212),
 C213(H213), C214(H214), C215(H215), C221(H221), C222(H222), C223(H223),
 C224(H224), C225(H225), C231(H231), C232(H232), C233(H233), C234(H234),
 C235(H235), C241(H241), C242(H242), C243(H243), C244(H244), C245(H245)
;
_atom_sites_solution_hydrogens   geom
_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 0.5000 0.07742(2) 0.2500 0.01662(6) Uani 1 2 d S T P . .
O1A O 0.5000 0.20096(14) 0.2500 0.0255(5) Uani 1 2 d S T P . .
O2 O 0.5000 -0.10791(16) 0.2500 0.0486(7) Uani 1 2 d S T P . .
N1 N 0.5000 -0.03546(17) 0.2500 0.0227(5) Uani 1 2 d S T P . .
N111 N 0.59352(7) 0.08441(11) 0.30762(8) 0.0202(3) Uani 1 1 d . . . . .
N121 N 0.49860(7) 0.08387(11) 0.34054(8) 0.0201(3) Uani 1 1 d . . . . .
C111 C 0.62627(9) 0.03312(15) 0.36186(10) 0.0250(4) Uani 1 1 d . . . . .
H111 H 0.6067 -0.0092 0.3727 0.030 Uiso 1 1 calc R . . . .
C112 C 0.68754(10) 0.04003(17) 0.40230(11) 0.0316(5) Uani 1 1 d . . . . .
H112 H 0.7096 0.0033 0.4405 0.038 Uiso 1 1 calc R . . . .
C113 C 0.71625(10) 0.10093(17) 0.38652(11) 0.0334(5) Uani 1 1 d . . . . .
H113 H 0.7583 0.1068 0.4136 0.040 Uiso 1 1 calc R . . . .
C114 C 0.68298(10) 0.15298(16) 0.33098(12) 0.0307(5) Uani 1 1 d . . . . .
H114 H 0.7018 0.1953 0.3192 0.037 Uiso 1 1 calc R . . . .
C115 C 0.62209(9) 0.14339(15) 0.29252(11) 0.0251(4) Uani 1 1 d . . . . .
H115 H 0.5995 0.1795 0.2541 0.030 Uiso 1 1 calc R . . . .
C121 C 0.46027(10) 0.03570(15) 0.34849(11) 0.0253(4) Uani 1 1 d . . . . .
H121 H 0.4362 -0.0048 0.3141 0.030 Uiso 1 1 calc R . . . .
C122 C 0.45482(11) 0.04331(17) 0.40495(12) 0.0314(5) Uani 1 1 d . . . . .
H122 H 0.4270 0.0093 0.4089 0.038 Uiso 1 1 calc R . . . .
C123 C 0.49033(11) 0.10093(16) 0.45560(11) 0.0315(5) Uani 1 1 d . . . . .
H123 H 0.4872 0.1072 0.4948 0.038 Uiso 1 1 calc R . . . .
C124 C 0.53054(10) 0.14931(15) 0.44860(11) 0.0269(5) Uani 1 1 d . . . . .
H124 H 0.5558 0.1888 0.4832 0.032 Uiso 1 1 calc R . . . .
C125 C 0.53364(9) 0.13958(14) 0.39038(10) 0.0221(4) Uani 1 1 d . . . . .
H125 H 0.5612 0.1731 0.3855 0.027 Uiso 1 1 calc R . . . .
Ru2 Ru 0.34992(2) 0.52157(2) 0.25538(2) 0.01568(5) Uani 1 1 d . . . . .
O0AA O 0.25576(7) 0.62416(11) 0.24967(9) 0.0350(4) Uani 1 1 d . . . . .
O2A O 0.41299(7) 0.45373(12) 0.25975(8) 0.0328(4) Uani 1 1 d . . . . .
N2 N 0.29259(7) 0.58359(11) 0.25105(8) 0.0186(3) Uani 1 1 d . . . . .
N211 N 0.34389(7) 0.43318(11) 0.32059(8) 0.0204(3) Uani 1 1 d . . . . .
N221 N 0.41659(7) 0.58797(11) 0.34143(8) 0.0185(3) Uani 1 1 d . . . . .
N231 N 0.36008(8) 0.60516(12) 0.19057(8) 0.0223(4) Uani 1 1 d . . . . .
N241 N 0.29055(7) 0.44623(11) 0.17058(8) 0.0197(3) Uani 1 1 d . . . . .
C211 C 0.33720(10) 0.45979(15) 0.37207(10) 0.0244(4) Uani 1 1 d . . . . .
H211 H 0.3371 0.5193 0.3799 0.029 Uiso 1 1 calc R . . . .
C212 C 0.33047(11) 0.40323(16) 0.41382(11) 0.0318(5) Uani 1 1 d . . . . .
H212 H 0.3257 0.4237 0.4496 0.038 Uiso 1 1 calc R . . . .
C213 C 0.33081(11) 0.31677(16) 0.40297(12) 0.0347(6) Uani 1 1 d . . . . .
H213 H 0.3254 0.2770 0.4305 0.042 Uiso 1 1 calc R . . . .
C214 C 0.33913(11) 0.28920(15) 0.35161(12) 0.0344(6) Uani 1 1 d . . . . .
H214 H 0.3409 0.2300 0.3442 0.041 Uiso 1 1 calc R . . . .
C215 C 0.34490(10) 0.34856(14) 0.31092(11) 0.0275(5) Uani 1 1 d . . . . .
H215 H 0.3498 0.3291 0.2749 0.033 Uiso 1 1 calc R . . . .
C221 C 0.41596(10) 0.67371(14) 0.34578(11) 0.0243(4) Uani 1 1 d . . . . .
H221 H 0.3829 0.7045 0.3109 0.029 Uiso 1 1 calc R . . . .
C222 C 0.46189(10) 0.71807(15) 0.39947(11) 0.0288(5) Uani 1 1 d . . . . .
H222 H 0.4605 0.7785 0.4010 0.035 Uiso 1 1 calc R . . . .
C223 C 0.50972(10) 0.67428(16) 0.45086(11) 0.0300(5) Uani 1 1 d . . . . .
H223 H 0.5417 0.7038 0.4881 0.036 Uiso 1 1 calc R . . . .
C224 C 0.51012(10) 0.58654(16) 0.44697(11) 0.0298(5) Uani 1 1 d . . . . .
H224 H 0.5424 0.5547 0.4820 0.036 Uiso 1 1 calc R . . . .
C225 C 0.46337(9) 0.54529(15) 0.39202(10) 0.0247(4) Uani 1 1 d . . . . .
H225 H 0.4641 0.4849 0.3897 0.030 Uiso 1 1 calc R . . . .
C231 C 0.31266(10) 0.63434(17) 0.13305(12) 0.0332(5) Uani 1 1 d . . . . .
H231 H 0.2741 0.6163 0.1213 0.040 Uiso 1 1 calc R . . . .
C232 C 0.31842(13) 0.6900(2) 0.09030(14) 0.0488(8) Uani 1 1 d . . . . .
H232 H 0.2840 0.7093 0.0495 0.059 Uiso 1 1 calc R . . . .
C233 C 0.37353(13) 0.7177(2) 0.10637(14) 0.0491(8) Uani 1 1 d . . . . .
H233 H 0.3779 0.7564 0.0774 0.059 Uiso 1 1 calc R . . . .
C234 C 0.42227(12) 0.6877(2) 0.16568(14) 0.0455(7) Uani 1 1 d . . . . .
H234 H 0.4611 0.7055 0.1784 0.055 Uiso 1 1 calc R . . . .
C235 C 0.41431(10) 0.63167(17) 0.20643(12) 0.0326(5) Uani 1 1 d . . . . .
H235 H 0.4483 0.6110 0.2471 0.039 Uiso 1 1 calc R . . . .
C241 C 0.23832(9) 0.42025(14) 0.16159(11) 0.0242(4) Uani 1 1 d . . . . .
H241 H 0.2271 0.4392 0.1927 0.029 Uiso 1 1 calc R . . . .
C242 C 0.20054(10) 0.36682(15) 0.10854(12) 0.0301(5) Uani 1 1 d . . . . .
H242 H 0.1642 0.3488 0.1037 0.036 Uiso 1 1 calc R . . . .
C243 C 0.21595(11) 0.33976(16) 0.06264(11) 0.0318(5) Uani 1 1 d . . . . .
H243 H 0.1903 0.3034 0.0256 0.038 Uiso 1 1 calc R . . . .
C244 C 0.26940(11) 0.36664(16) 0.07172(11) 0.0316(5) Uani 1 1 d . . . . .
H244 H 0.2811 0.3488 0.0409 0.038 Uiso 1 1 calc R . . . .
C245 C 0.30566(10) 0.41946(15) 0.12569(11) 0.0277(5) Uani 1 1 d . . . . .
H245 H 0.3424 0.4376 0.1315 0.033 Uiso 1 1 calc R . . . .
Cl3 Cl 0.34055(4) -0.12878(6) 0.24570(8) 0.0283(2) Uani 0.836(4) 1 d . . . A 1
O31 O 0.38036(11) -0.12308(17) 0.22151(15) 0.0498(7) Uani 0.836(4) 1 d . . . A
1
O32 O 0.37525(10) -0.12744(14) 0.32018(10) 0.0408(6) Uani 0.836(4) 1 d . . . A
1
O33 O 0.30067(15) -0.0579(2) 0.22170(17) 0.0404(7) Uani 0.836(4) 1 d . . . A 1
O34 O 0.30763(12) -0.20736(18) 0.22362(16) 0.0484(8) Uani 0.836(4) 1 d . . . A
1
Cl4 Cl 0.3329(3) -0.1340(4) 0.2233(3) 0.0352(16) Uiso 0.164(4) 1 d . . . A 2
O41 O 0.3112(6) -0.1430(9) 0.1528(6) 0.054(4) Uiso 0.164(4) 1 d . . . A 2
O42 O 0.3967(6) -0.1440(9) 0.2643(7) 0.047(3) Uiso 0.164(4) 1 d . . . A 2
O43 O 0.3181(7) -0.0450(12) 0.2389(8) 0.028(4) Uiso 0.164(4) 1 d . . . A 2
O44 O 0.3054(6) -0.1938(10) 0.2467(6) 0.030(3) Uiso 0.164(4) 1 d . . . A 2
Cl1 Cl 0.14052(2) 0.59408(3) 0.01890(3) 0.02497(11) Uani 1 1 d . . . . .
O11 O 0.18271(8) 0.61180(13) -0.00122(9) 0.0412(4) Uani 1 1 d . . . . .
O12 O 0.17033(8) 0.59695(11) 0.09263(8) 0.0345(4) Uani 1 1 d . . . . .
O13 O 0.09501(8) 0.65873(12) -0.00999(10) 0.0408(4) Uani 1 1 d . . . . .
O14 O 0.11397(10) 0.51214(12) -0.00535(10) 0.0480(5) Uani 1 1 d . . . . .
Cl2 Cl 0.60579(2) 0.36835(4) 0.47712(3) 0.02814(12) Uani 1 1 d . . . . .
O21 O 0.62749(11) 0.44852(12) 0.46880(12) 0.0552(6) Uani 1 1 d . . . . .
O22 O 0.63516(8) 0.34723(13) 0.54844(9) 0.0444(5) Uani 1 1 d . . . . .
O23 O 0.54261(8) 0.37371(13) 0.44932(9) 0.0440(5) Uani 1 1 d . . . . .
O24 O 0.61746(8) 0.30331(11) 0.44161(9) 0.0372(4) Uani 1 1 d . . . . .
O1W O 0.46197(9) 0.30128(14) 0.31534(9) 0.0484(5) Uani 1 1 d . . . . .
O2W O 0.52876(16) 0.4877(2) 0.31397(18) 0.0402(9) Uani 0.5 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
Ru1 O1A 1.938(2) . ?
Ru1 N1 1.770(3) . ?
Ru1 N111 2.1067(17) . ?
Ru1 N111 2.1067(16) 2_655 ?
Ru1 N121 2.0969(16) 2_655 ?
Ru1 N121 2.0970(16) . ?
O2 N1 1.136(3) . ?
N111 C111 1.347(3) . ?
N111 C115 1.348(3) . ?
N121 C121 1.350(3) . ?
N121 C125 1.348(3) . ?
C111 H111 0.9500 . ?
C111 C112 1.385(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.380(4) . ?
C113 H113 0.9500 . ?
C113 C114 1.374(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.378(3) . ?
C115 H115 0.9500 . ?
C121 H121 0.9500 . ?
C121 C122 1.380(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.380(3) . ?
C123 H123 0.9500 . ?
C123 C124 1.381(3) . ?
C124 H124 0.9500 . ?
C124 C125 1.387(3) . ?
C125 H125 0.9500 . ?
Ru2 O2A 1.9341(16) . ?
Ru2 N2 1.7575(17) . ?
Ru2 N211 2.1045(17) . ?
Ru2 N221 2.1064(16) . ?
Ru2 N231 2.1008(17) . ?
Ru2 N241 2.1071(17) . ?
O0AA N2 1.149(2) . ?
N211 C211 1.347(3) . ?
N211 C215 1.348(3) . ?
N221 C221 1.349(3) . ?
N221 C225 1.349(3) . ?
N231 C231 1.337(3) . ?
N231 C235 1.345(3) . ?
N241 C241 1.346(3) . ?
N241 C245 1.351(3) . ?
C211 H211 0.9500 . ?
C211 C212 1.383(3) . ?
C212 H212 0.9500 . ?
C212 C213 1.379(4) . ?
C213 H213 0.9500 . ?
C213 C214 1.375(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.381(3) . ?
C215 H215 0.9500 . ?
C221 H221 0.9500 . ?
C221 C222 1.381(3) . ?
C222 H222 0.9500 . ?
C222 C223 1.377(3) . ?
C223 H223 0.9500 . ?
C223 C224 1.379(3) . ?
C224 H224 0.9500 . ?
C224 C225 1.378(3) . ?
C225 H225 0.9500 . ?
C231 H231 0.9500 . ?
C231 C232 1.379(3) . ?
C232 H232 0.9500 . ?
C232 C233 1.371(4) . ?
C233 H233 0.9500 . ?
C233 C234 1.376(4) . ?
C234 H234 0.9500 . ?
C234 C235 1.376(3) . ?
C235 H235 0.9500 . ?
C241 H241 0.9500 . ?
C241 C242 1.380(3) . ?
C242 H242 0.9500 . ?
C242 C243 1.378(3) . ?
C243 H243 0.9500 . ?
C243 C244 1.380(3) . ?
C244 H244 0.9500 . ?
C244 C245 1.376(3) . ?
C245 H245 0.9500 . ?
Cl3 O31 1.425(3) . ?
Cl3 O32 1.455(3) . ?
Cl3 O33 1.428(3) . ?
Cl3 O34 1.439(3) . ?
Cl4 O41 1.412(14) . ?
Cl4 O42 1.445(15) . ?
Cl4 O43 1.541(19) . ?
Cl4 O44 1.447(15) . ?
Cl1 O11 1.4382(18) . ?
Cl1 O12 1.4436(16) . ?
Cl1 O13 1.4412(18) . ?
Cl1 O14 1.4295(18) . ?
Cl2 O21 1.435(2) . ?
Cl2 O22 1.4336(18) . ?
Cl2 O23 1.4433(18) . ?
Cl2 O24 1.4351(17) . ?

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
O1A Ru1 N111 87.01(5) . . ?
O1A Ru1 N111 87.01(5) . 2_655 ?
O1A Ru1 N121 87.23(5) . 2_655 ?
O1A Ru1 N121 87.23(5) . . ?
N1 Ru1 O1A 180.0 . . ?
N1 Ru1 N111 92.99(5) . . ?
N1 Ru1 N111 92.99(5) . 2_655 ?
N1 Ru1 N121 92.77(5) . 2_655 ?
N1 Ru1 N121 92.77(5) . . ?
N111 Ru1 N111 174.03(10) . 2_655 ?
N121 Ru1 N111 89.96(6) 2_655 2_655 ?
N121 Ru1 N111 89.76(6) 2_655 . ?
N121 Ru1 N111 89.96(6) . . ?
N121 Ru1 N111 89.75(6) . 2_655 ?
N121 Ru1 N121 174.47(10) 2_655 . ?
O2 N1 Ru1 180.0 . . ?
C111 N111 Ru1 121.52(14) . . ?
C111 N111 C115 118.13(18) . . ?
C115 N111 Ru1 120.30(14) . . ?
C121 N121 Ru1 120.62(14) . . ?
C125 N121 Ru1 120.66(13) . . ?
C125 N121 C121 118.62(17) . . ?
N111 C111 H111 118.9 . . ?
N111 C111 C112 122.1(2) . . ?
C112 C111 H111 118.9 . . ?
C111 C112 H112 120.4 . . ?
C113 C112 C111 119.2(2) . . ?
C113 C112 H112 120.4 . . ?
C112 C113 H113 120.6 . . ?
C114 C113 C112 118.8(2) . . ?
C114 C113 H113 120.6 . . ?
C113 C114 H114 120.2 . . ?
C113 C114 C115 119.6(2) . . ?
C115 C114 H114 120.2 . . ?
N111 C115 C114 122.2(2) . . ?
N111 C115 H115 118.9 . . ?
C114 C115 H115 118.9 . . ?
N121 C121 H121 118.9 . . ?
N121 C121 C122 122.1(2) . . ?
C122 C121 H121 118.9 . . ?
C121 C122 H122 120.4 . . ?
C123 C122 C121 119.2(2) . . ?
C123 C122 H122 120.4 . . ?
C122 C123 H123 120.4 . . ?
C122 C123 C124 119.2(2) . . ?
C124 C123 H123 120.4 . . ?
C123 C124 H124 120.4 . . ?
C123 C124 C125 119.2(2) . . ?
C125 C124 H124 120.4 . . ?
N121 C125 C124 121.8(2) . . ?
N121 C125 H125 119.1 . . ?
C124 C125 H125 119.1 . . ?
O2A Ru2 N211 89.09(7) . . ?
O2A Ru2 N221 87.05(7) . . ?
O2A Ru2 N231 87.40(7) . . ?
O2A Ru2 N241 86.78(7) . . ?
N2 Ru2 O2A 179.67(8) . . ?
N2 Ru2 N211 91.24(7) . . ?
N2 Ru2 N221 92.99(7) . . ?
N2 Ru2 N231 92.28(7) . . ?
N2 Ru2 N241 93.18(7) . . ?
N211 Ru2 N221 89.87(6) . . ?
N211 Ru2 N241 89.38(6) . . ?
N221 Ru2 N241 173.80(7) . . ?
N231 Ru2 N211 176.48(7) . . ?
N231 Ru2 N221 89.99(7) . . ?
N231 Ru2 N241 90.38(7) . . ?
O0AA N2 Ru2 178.59(15) . . ?
C211 N211 Ru2 120.74(14) . . ?
C211 N211 C215 118.15(19) . . ?
C215 N211 Ru2 121.09(14) . . ?
C221 N221 Ru2 121.69(13) . . ?
C225 N221 Ru2 119.99(14) . . ?
C225 N221 C221 118.20(18) . . ?
C231 N231 Ru2 120.70(15) . . ?
C231 N231 C235 118.39(19) . . ?
C235 N231 Ru2 120.90(14) . . ?
C241 N241 Ru2 121.24(14) . . ?
C241 N241 C245 118.48(18) . . ?
C245 N241 Ru2 120.20(14) . . ?
N211 C211 H211 119.0 . . ?
N211 C211 C212 122.0(2) . . ?
C212 C211 H211 119.0 . . ?
C211 C212 H212 120.3 . . ?
C213 C212 C211 119.4(2) . . ?
C213 C212 H212 120.3 . . ?
C212 C213 H213 120.6 . . ?
C214 C213 C212 118.8(2) . . ?
C214 C213 H213 120.6 . . ?
C213 C214 H214 120.3 . . ?
C213 C214 C215 119.3(2) . . ?
C215 C214 H214 120.3 . . ?
N211 C215 C214 122.3(2) . . ?
N211 C215 H215 118.9 . . ?
C214 C215 H215 118.9 . . ?
N221 C221 H221 119.0 . . ?
N221 C221 C222 121.9(2) . . ?
C222 C221 H221 119.0 . . ?
C221 C222 H222 120.2 . . ?
C223 C222 C221 119.7(2) . . ?
C223 C222 H222 120.2 . . ?
C222 C223 H223 120.8 . . ?
C222 C223 C224 118.5(2) . . ?
C224 C223 H223 120.8 . . ?
C223 C224 H224 120.2 . . ?
C225 C224 C223 119.6(2) . . ?
C225 C224 H224 120.2 . . ?
N221 C225 C224 122.1(2) . . ?
N221 C225 H225 119.0 . . ?
C224 C225 H225 119.0 . . ?
N231 C231 H231 119.2 . . ?
N231 C231 C232 121.5(2) . . ?
C232 C231 H231 119.2 . . ?
C231 C232 H232 119.8 . . ?
C233 C232 C231 120.4(2) . . ?
C233 C232 H232 119.8 . . ?
C232 C233 H233 121.0 . . ?
C232 C233 C234 118.0(2) . . ?
C234 C233 H233 121.0 . . ?
C233 C234 H234 120.2 . . ?
C233 C234 C235 119.5(2) . . ?
C235 C234 H234 120.2 . . ?
N231 C235 C234 122.2(2) . . ?
N231 C235 H235 118.9 . . ?
C234 C235 H235 118.9 . . ?
N241 C241 H241 119.1 . . ?
N241 C241 C242 121.9(2) . . ?
C242 C241 H241 119.1 . . ?
C241 C242 H242 120.2 . . ?
C243 C242 C241 119.6(2) . . ?
C243 C242 H242 120.2 . . ?
C242 C243 H243 120.7 . . ?
C242 C243 C244 118.5(2) . . ?
C244 C243 H243 120.7 . . ?
C243 C244 H244 120.2 . . ?
C245 C244 C243 119.7(2) . . ?
C245 C244 H244 120.2 . . ?
N241 C245 C244 121.9(2) . . ?
N241 C245 H245 119.1 . . ?
C244 C245 H245 119.1 . . ?
O31 Cl3 O32 108.42(17) . . ?
O31 Cl3 O33 110.29(19) . . ?
O31 Cl3 O34 110.5(2) . . ?
O33 Cl3 O32 109.0(2) . . ?
O33 Cl3 O34 110.1(2) . . ?
O34 Cl3 O32 108.57(18) . . ?
O41 Cl4 O42 111.7(9) . . ?
O41 Cl4 O43 110.8(9) . . ?
O41 Cl4 O44 112.2(9) . . ?
O42 Cl4 O43 107.3(9) . . ?
O42 Cl4 O44 109.2(9) . . ?
O44 Cl4 O43 105.3(9) . . ?
O11 Cl1 O12 109.27(11) . . ?
O11 Cl1 O13 108.44(11) . . ?
O13 Cl1 O12 109.16(11) . . ?
O14 Cl1 O11 110.71(13) . . ?
O14 Cl1 O12 109.81(11) . . ?
O14 Cl1 O13 109.43(12) . . ?
O21 Cl2 O23 109.87(13) . . ?
O21 Cl2 O24 109.17(12) . . ?
O22 Cl2 O21 109.79(13) . . ?
O22 Cl2 O23 109.08(11) . . ?
O22 Cl2 O24 109.49(12) . . ?
O24 Cl2 O23 109.43(11) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


# start Validation Reply Form
_vrf_PLAT430_am5162_150k         
;
PROBLEM: Short Inter D...A Contact  O2W      ..O2W      .       2.50 Ang.  
RESPONSE: Apparent distance between two alternative positions of {O2w} water
 molecule.
;
_vrf_PLAT306_am5162_150k         
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check 
RESPONSE: Belong to solvate water molecules. Hydrogen atoms of the water
 molecules are not determined in the structure.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_am4663_cc
_database_code_depnum_ccdc_archive 'CCDC 1965915'
loop_
_audit_author_name
_audit_author_address
'V. Komarov'
;Nikolaev Institute of Inorganic Chemistry
Russia
;
_audit_update_record             
;
2020-01-20 deposited with the CCDC.	2020-02-10 downloaded from the CCDC.
;
_audit_creation_date             2019-07-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '(C20 H20 N5 O2 Ru 3+), 3(Cl O4 1-), 2.45(H2O)'
_chemical_formula_sum            'C20 H24.90 Cl3 N5 O16.45 Ru'
_chemical_formula_weight         806.01
_chemical_absolute_configuration ad
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.9562(6)
_cell_length_b                   15.0802(6)
_cell_length_c                   13.5308(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.202(2)
_cell_angle_gamma                90
_cell_volume                     3051.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9108
_cell_measurement_temperature    155(2)
_cell_measurement_theta_max      25.11
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.882
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.7056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0573 before and 0.0513 after correction. The Ratio of minimum to maximum transmission is 0.9466. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'brownish orange'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.754
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1626
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.15
_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  0.0409
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24926
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.429
_diffrn_reflns_theta_min         1.918
_diffrn_ambient_temperature      155(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                5711
_reflns_number_total             6265
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 2551 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.033(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         6265
_refine_ls_number_restraints     460
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.023
_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)+(0.0628P)²+12.8222P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1227
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cl4-O42 = Cl4-O44 = Cl4-O41 = Cl4-O43
 1.44 with sigma of 0.01
 Cl3-O32 = Cl3-O34 = Cl3-O31 = Cl3-O33
 1.44 with sigma of 0.01
 Cl1-O13 = Cl1-O12 = Cl1-O14 = Cl1-O11
 1.44 with sigma of 0.01
 Cl2-O23 = Cl2-O22 = Cl2-O24 = Cl2-O21
 1.44 with sigma of 0.01
 Cl5-O51 = Cl5-O53 = Cl5-O52 = Cl5-O54
 1.44 with sigma of 0.01
 Cl6-O63 = Cl6-O61 = Cl6-O62 = Cl6-O64
 1.44 with sigma of 0.01
 Cl7-O73 = Cl7-O74 = Cl7-O71 = Cl7-O72
 1.44 with sigma of 0.01
 O42-O44 = O42-O41 = O42-O43
 2.35 with sigma of 0.02
 O44-O41 = O44-O43 = O41-O43
 2.35 with sigma of 0.02
 O32-O34 = O32-O31 = O32-O33
 2.35 with sigma of 0.02
 O34-O31 = O34-O33 = O31-O33
 2.35 with sigma of 0.02
 O13-O12 = O13-O14 = O13-O11
 2.35 with sigma of 0.02
 O12-O14 = O12-O11 = O14-O11
 2.35 with sigma of 0.02
 O23-O22 = O23-O24 = O23-O21
 2.35 with sigma of 0.02
 O22-O24 = O22-O21 = O24-O21
 2.35 with sigma of 0.02
 O51-O53 = O51-O52 = O51-O54
 2.35 with sigma of 0.02
 O53-O52 = O53-O54 = O52-O54
 2.35 with sigma of 0.02
 O63-O61 = O63-O62 = O63-O64
 2.35 with sigma of 0.02
 O61-O62 = O61-O64 = O62-O64
 2.35 with sigma of 0.02
 O73-O74 = O73-O71 = O73-O72
 2.35 with sigma of 0.02
 O74-O71 = O74-O72 = O71-O72
 2.35 with sigma of 0.02
 N1-O1 \\sim N2-O2
 with sigma of 0.02
 Ru1-N1 \\sim Ru2-N2
 with sigma of 0.02
 Ru1-O1L \\sim Ru2-O2L
 with sigma of 0.02
 C113-C112 \\sim C213-C212 \\sim C214-C213 \\sim C114-C113 \\sim C123-C122
\\sim C223-C222 \\sim C124-
 C123 \\sim C224-C223 \\sim C133-C132 \\sim C233-C232 \\sim C134-C133 \\sim
C234-C233 \\sim C143-C142 ~
 C144-C143 \\sim C244-C243 \\sim C243-C242
 with sigma of 0.02
 N21-C215 \\sim N11-C115 \\sim N21-C211 \\sim N11-C111 \\sim N12-C121 \\sim
N22-C221 \\sim N12-C125 ~
 N22-C225 \\sim N13-C131 \\sim N23-C231 \\sim N13-C135 \\sim N23-C235 \\sim
N14-C141 \\sim N24-C241 ~
 N14-C145 \\sim N24-C245
 with sigma of 0.02
 C212-C211 \\sim C112-C111 \\sim C215-C214 \\sim C115-C114 \\sim C122-C121
\\sim C222-C221 \\sim C125-
 C124 \\sim C225-C224 \\sim C132-C131 \\sim C232-C231 \\sim C135-C134 \\sim
C235-C234 \\sim C142-C141 ~
 C242-C241 \\sim C245-C244 \\sim C145-C144
 with sigma of 0.02
3. Restrained planarity
 N13, C131, C132, C133, C134, C135
 with sigma of 0.1
 N14, C141, C142, C143, C144, C145
 with sigma of 0.1
 N11, C111, C112, C113, C114, C115
 with sigma of 0.1
 N23, C231, C232, C233, C234, C235
 with sigma of 0.1
 N24, C241, C242, C243, C244, C245
 with sigma of 0.1
 N21, C211, C212, C213, C214, C215
 with sigma of 0.1
 N12, C121, C122, C123, C124, C125
 with sigma of 0.1
 N22, C221, C222, C223, C224, C225
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uiso(Cl4) = Uiso(Cl3)
Uiso(O42) = Uiso(O32)
Uiso(O44) = Uiso(O34)
Uiso(O41) = Uiso(O31)
Uiso(Cl1) = Uiso(Cl2)
Uiso(O13) = Uiso(O23)
Uiso(O12) = Uiso(O22)
Uiso(O14) = Uiso(O24)
Uiso(O11) = Uiso(O21)
Uiso(O63) = Uiso(O73)
Uiso(O53) = Uiso(O61) = Uiso(O74) = Uiso(O71)
Uiso(O52) = Uiso(O62) = Uiso(O72)
Uiso(O54) = Uiso(O64)
Uiso(Cl5) = Uiso(Cl6) = Uiso(Cl7)
Uiso(O21W) = Uiso(O11W)
Uiso(N24) = Uiso(N14)
Uiso(C245) = Uiso(C145)
Uiso(C244) = Uiso(C144)
Uiso(C243) = Uiso(C143)
Uiso(C242) = Uiso(C142)
Uiso(C241) = Uiso(C141)
Uiso(N23) = Uiso(N13)
Uiso(C235) = Uiso(C135)
Uiso(C234) = Uiso(C134)
Uiso(C233) = Uiso(C133)
Uiso(C232) = Uiso(C132)
Uiso(C231) = Uiso(C131)
Uiso(N11) = Uiso(N21)
Uiso(C115) = Uiso(C215)
Uiso(C114) = Uiso(C214)
Uiso(C113) = Uiso(C213)
Uiso(C112) = Uiso(C212)
Uiso(C111) = Uiso(C211)
Uiso(N1) = Uiso(N2)
Uiso(O1) = Uiso(O2)
Uanis(Ru2) = Uanis(Ru1)
Uiso(O1L) = Uiso(O2L)
Uiso(N22) = Uiso(N12)
Uiso(C224) = Uiso(C124)
Uiso(C223) = Uiso(C123)
Uiso(C222) = Uiso(C122)
Uiso(C221) = Uiso(C121)
Uiso(C225) = Uiso(C125)
5. Others
 1*[Sof(Cl6)+Sof(O61)+Sof(O62)+Sof(O63)+Sof(O64)]+1*[Sof(Cl5)+Sof(O51)+
 Sof(O52)+Sof(O53)+Sof(O54)]+1*[Sof(Cl7)+Sof(O71)+Sof(O72)+Sof(O73)+Sof(O74)]=1
 with esd of 0.001
 Sof(Cl4)=Sof(O41)=Sof(O42)=Sof(O43)=Sof(O44)=1-FVAR(1)
 Sof(Cl3)=Sof(O31)=Sof(O32)=Sof(O33)=Sof(O34)=FVAR(1)
 Sof(Cl2)=Sof(O21)=Sof(O22)=Sof(O23)=Sof(O24)=1-FVAR(2)
 Sof(Cl1)=Sof(O11)=Sof(O12)=Sof(O13)=Sof(O14)=FVAR(2)
 Sof(Ru1)=Sof(O1)=Sof(O1L)=Sof(N1)=Sof(N11)=Sof(N12)=Sof(N13)=Sof(N14)=
 Sof(C111)=Sof(H111)=Sof(C112)=Sof(H112)=Sof(C113)=Sof(H113)=Sof(C114)=
 Sof(H114)=Sof(C115)=Sof(H115)=Sof(C121)=Sof(H121)=Sof(C122)=Sof(H122)=
 Sof(C123)=Sof(H123)=Sof(C124)=Sof(H124)=Sof(C125)=Sof(H125)=Sof(C131)=
 Sof(H131)=Sof(C132)=Sof(H132)=Sof(C133)=Sof(H133)=Sof(C134)=Sof(H134)=
 Sof(C135)=Sof(H135)=Sof(C141)=Sof(H141)=Sof(C142)=Sof(H142)=Sof(C143)=
 Sof(H143)=Sof(C144)=Sof(H144)=Sof(C145)=Sof(H145)=Sof(O11W)=1-FVAR(3)
 Sof(Ru2)=Sof(O2)=Sof(O2L)=Sof(N2)=Sof(N21)=Sof(N22)=Sof(N23)=Sof(N24)=
 Sof(C211)=Sof(H211)=Sof(C212)=Sof(H212)=Sof(C213)=Sof(H213)=Sof(C214)=
 Sof(H214)=Sof(C215)=Sof(H215)=Sof(C221)=Sof(H221)=Sof(C222)=Sof(H222)=
 Sof(C223)=Sof(H223)=Sof(C224)=Sof(H224)=Sof(C225)=Sof(H225)=Sof(C231)=
 Sof(H231)=Sof(C232)=Sof(H232)=Sof(C233)=Sof(H233)=Sof(C234)=Sof(H234)=
 Sof(C235)=Sof(H235)=Sof(C241)=Sof(H241)=Sof(C242)=Sof(H242)=Sof(C243)=
 Sof(H243)=Sof(C244)=Sof(H244)=Sof(C245)=Sof(H245)=Sof(O21W)=FVAR(3)
 Sof(Cl6)=Sof(O61)=Sof(O62)=Sof(O63)=Sof(O64)=FVAR(4)
 Sof(Cl5)=Sof(O51)=Sof(O52)=Sof(O53)=Sof(O54)=FVAR(5)
 Sof(Cl7)=Sof(O71)=Sof(O72)=Sof(O73)=Sof(O74)=FVAR(6)
6.a Aromatic/amide H refined with riding coordinates:
 C111(H111), C112(H112), C113(H113), C114(H114), C115(H115), C121(H121),
 C122(H122), C123(H123), C124(H124), C125(H125), C131(H131), C132(H132),
 C133(H133), C134(H134), C135(H135), C141(H141), C142(H142), C143(H143),
 C144(H144), C145(H145), C211(H211), C212(H212), C213(H213), C214(H214),
 C215(H215), C221(H221), C222(H222), C223(H223), C224(H224), C225(H225),
 C231(H231), C232(H232), C233(H233), C234(H234), C235(H235), C241(H241),
 C242(H242), C243(H243), C244(H244), C245(H245)
;
_atom_sites_solution_hydrogens   geom
_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 0.3989(3) 0.7272(2) 0.4679(2) 0.0154(5) Uani 0.610(5) 1 d D . P A 1
O1 O 0.3833(8) 0.5569(7) 0.3790(8) 0.040(2) Uiso 0.610(5) 1 d D . P A 1
O1L O 0.4142(6) 0.8485(6) 0.5332(7) 0.0238(16) Uiso 0.610(5) 1 d D . P A 1
N1 N 0.3864(8) 0.6239(7) 0.4159(9) 0.0232(19) Uiso 0.610(5) 1 d D . P A 1
N11 N 0.4451(12) 0.7824(10) 0.3359(13) 0.0194(15) Uiso 0.610(5) 1 d D . P A 1
N12 N 0.2674(7) 0.7699(7) 0.4359(8) 0.0191(17) Uiso 0.610(5) 1 d D . P A 1
N13 N 0.3514(7) 0.6831(7) 0.6078(7) 0.0224(19) Uiso 0.610(5) 1 d D . P A 1
N14 N 0.5310(11) 0.6960(9) 0.5110(12) 0.0248(17) Uiso 0.610(5) 1 d D . P A 1
C111 C 0.5069(11) 0.7381(11) 0.2840(12) 0.027(2) Uiso 0.610(5) 1 d D . P A 1
H111 H 0.5305 0.6844 0.3101 0.032 Uiso 0.610(5) 1 calc R . P A 1
C112 C 0.5369(12) 0.7677(10) 0.1948(13) 0.033(2) Uiso 0.610(5) 1 d D . P A 1
H112 H 0.5843 0.7373 0.1628 0.039 Uiso 0.610(5) 1 calc R . P A 1
C113 C 0.4993(9) 0.8417(9) 0.1503(11) 0.028(2) Uiso 0.610(5) 1 d D . P A 1
H113 H 0.5138 0.8583 0.0845 0.034 Uiso 0.610(5) 1 calc R . P A 1
C114 C 0.4395(12) 0.8902(12) 0.2063(13) 0.028(2) Uiso 0.610(5) 1 d D . P A 1
H114 H 0.4178 0.9457 0.1833 0.033 Uiso 0.610(5) 1 calc R . P A 1
C115 C 0.4116(13) 0.8566(12) 0.2968(13) 0.023(2) Uiso 0.610(5) 1 d D . P A 1
H115 H 0.3668 0.8878 0.3323 0.027 Uiso 0.610(5) 1 calc R . P A 1
C121 C 0.2296(8) 0.7499(8) 0.3478(9) 0.024(2) Uiso 0.610(5) 1 d D . P A 1
H121 H 0.2625 0.7160 0.3012 0.028 Uiso 0.610(5) 1 calc R . P A 1
C122 C 0.1453(9) 0.7773(9) 0.3242(11) 0.033(3) Uiso 0.610(5) 1 d D . P A 1
H122 H 0.1191 0.7610 0.2628 0.040 Uiso 0.610(5) 1 calc R . P A 1
C123 C 0.0983(9) 0.8290(9) 0.3902(9) 0.029(2) Uiso 0.610(5) 1 d D . P A 1
H123 H 0.0402 0.8498 0.3734 0.035 Uiso 0.610(5) 1 calc R . P A 1
C124 C 0.1353(8) 0.8506(9) 0.4808(10) 0.029(2) Uiso 0.610(5) 1 d D . P A 1
H124 H 0.1037 0.8860 0.5271 0.035 Uiso 0.610(5) 1 calc R . P A 1
C125 C 0.2203(8) 0.8188(9) 0.5015(10) 0.026(2) Uiso 0.610(5) 1 d D . P A 1
H125 H 0.2465 0.8317 0.5639 0.031 Uiso 0.610(5) 1 calc R . P A 1
C131 C 0.2777(8) 0.6305(8) 0.6108(10) 0.031(2) Uiso 0.610(5) 1 d D . P A 1
H131 H 0.2497 0.6144 0.5502 0.037 Uiso 0.610(5) 1 calc R . P A 1
C132 C 0.2417(10) 0.5994(10) 0.6974(10) 0.040(3) Uiso 0.610(5) 1 d D . P A 1
H132 H 0.1898 0.5633 0.6968 0.048 Uiso 0.610(5) 1 calc R . P A 1
C133 C 0.2832(9) 0.6222(10) 0.7864(12) 0.038(3) Uiso 0.610(5) 1 d D . P A 1
H133 H 0.2606 0.6013 0.8476 0.045 Uiso 0.610(5) 1 calc R . P A 1
C134 C 0.3578(10) 0.6756(10) 0.7833(10) 0.038(3) Uiso 0.610(5) 1 d D . P A 1
H134 H 0.3870 0.6921 0.8430 0.045 Uiso 0.610(5) 1 calc R . P A 1
C135 C 0.3905(8) 0.7055(9) 0.6936(8) 0.027(2) Uiso 0.610(5) 1 d D . P A 1
H135 H 0.4418 0.7426 0.6929 0.032 Uiso 0.610(5) 1 calc R . P A 1
C141 C 0.5397(9) 0.6185(9) 0.5597(10) 0.027(2) Uiso 0.610(5) 1 d D . P A 1
H141 H 0.4887 0.5829 0.5729 0.033 Uiso 0.610(5) 1 calc R . P A 1
C142 C 0.6230(9) 0.5916(10) 0.5902(11) 0.037(3) Uiso 0.610(5) 1 d D . P A 1
H142 H 0.6302 0.5366 0.6236 0.045 Uiso 0.610(5) 1 calc R . P A 1
C143 C 0.6964(11) 0.6446(11) 0.5722(13) 0.048(3) Uiso 0.610(5) 1 d D . P A 1
H143 H 0.7532 0.6280 0.5977 0.058 Uiso 0.610(5) 1 calc R . P A 1
C144 C 0.6878(11) 0.7225(11) 0.5168(12) 0.047(4) Uiso 0.610(5) 1 d D . P A 1
H144 H 0.7384 0.7568 0.4988 0.057 Uiso 0.610(5) 1 calc R . P A 1
C145 C 0.6015(9) 0.7473(10) 0.4894(12) 0.033(3) Uiso 0.610(5) 1 d D . P A 1
H145 H 0.5924 0.8015 0.4548 0.040 Uiso 0.610(5) 1 calc R . P A 1
Ru2 Ru 0.3992(6) 0.7485(3) 0.4792(5) 0.0154(5) Uani 0.390(5) 1 d D . P A 2
O2 O 0.3525(12) 0.5755(11) 0.3896(13) 0.040(2) Uiso 0.390(5) 1 d D . P A 2
O2L O 0.4354(10) 0.8660(9) 0.5305(12) 0.0238(16) Uiso 0.390(5) 1 d D . P A 2
N2 N 0.3726(13) 0.6425(11) 0.4282(14) 0.0232(19) Uiso 0.390(5) 1 d D . P A 2
N21 N 0.4400(17) 0.7930(16) 0.338(2) 0.0194(15) Uiso 0.390(5) 1 d D . P A 2
N22 N 0.2699(11) 0.7932(11) 0.4486(11) 0.0191(17) Uiso 0.390(5) 1 d D . P A 2
N23 N 0.3612(10) 0.7145(11) 0.6232(11) 0.0224(19) Uiso 0.390(5) 1 d D . P A 2
N24 N 0.5283(17) 0.7083(14) 0.5148(19) 0.0248(17) Uiso 0.390(5) 1 d D . P A 2
C211 C 0.5077(17) 0.7529(18) 0.2873(18) 0.027(2) Uiso 0.390(5) 1 d D . P A 2
H211 H 0.5342 0.7008 0.3138 0.032 Uiso 0.390(5) 1 calc R . P A 2
C212 C 0.5385(19) 0.7866(15) 0.1987(19) 0.033(2) Uiso 0.390(5) 1 d D . P A 2
H212 H 0.5831 0.7562 0.1620 0.039 Uiso 0.390(5) 1 calc R . P A 2
C213 C 0.5025(14) 0.8659(14) 0.1646(17) 0.028(2) Uiso 0.390(5) 1 d D . P A 2
H213 H 0.5287 0.8954 0.1098 0.034 Uiso 0.390(5) 1 calc R . P A 2
C214 C 0.4281(18) 0.9017(19) 0.211(2) 0.028(2) Uiso 0.390(5) 1 d D . P A 2
H214 H 0.3965 0.9501 0.1824 0.033 Uiso 0.390(5) 1 calc R . P A 2
C215 C 0.401(2) 0.8653(18) 0.299(2) 0.023(2) Uiso 0.390(5) 1 d D . P A 2
H215 H 0.3540 0.8926 0.3346 0.027 Uiso 0.390(5) 1 calc R . P A 2
C221 C 0.2252(12) 0.7723(12) 0.3637(14) 0.024(2) Uiso 0.390(5) 1 d D . P A 2
H221 H 0.2537 0.7383 0.3139 0.028 Uiso 0.390(5) 1 calc R . P A 2
C222 C 0.1373(12) 0.8010(14) 0.3503(16) 0.033(3) Uiso 0.390(5) 1 d D . P A 2
H222 H 0.1054 0.7871 0.2915 0.040 Uiso 0.390(5) 1 calc R . P A 2
C223 C 0.0978(13) 0.8498(14) 0.4239(14) 0.029(2) Uiso 0.390(5) 1 d D . P A 2
H223 H 0.0389 0.8720 0.4148 0.035 Uiso 0.390(5) 1 calc R . P A 2
C224 C 0.1428(12) 0.8669(15) 0.5110(15) 0.029(2) Uiso 0.390(5) 1 d D . P A 2
H224 H 0.1137 0.8966 0.5638 0.035 Uiso 0.390(5) 1 calc R . P A 2
C225 C 0.2302(12) 0.8403(14) 0.5201(15) 0.026(2) Uiso 0.390(5) 1 d D . P A 2
H225 H 0.2630 0.8555 0.5779 0.031 Uiso 0.390(5) 1 calc R . P A 2
C231 C 0.2946(12) 0.6571(12) 0.6402(15) 0.031(2) Uiso 0.390(5) 1 d D . P A 2
H231 H 0.2635 0.6355 0.5838 0.037 Uiso 0.390(5) 1 calc R . P A 2
C232 C 0.2662(15) 0.6258(15) 0.7312(15) 0.040(3) Uiso 0.390(5) 1 d D . P A 2
H232 H 0.2182 0.5850 0.7383 0.048 Uiso 0.390(5) 1 calc R . P A 2
C233 C 0.3133(15) 0.6589(15) 0.8102(16) 0.038(3) Uiso 0.390(5) 1 d D . P A 2
H233 H 0.2995 0.6398 0.8753 0.045 Uiso 0.390(5) 1 calc R . P A 2
C234 C 0.3809(15) 0.7203(16) 0.7952(15) 0.038(3) Uiso 0.390(5) 1 d D . P A 2
H234 H 0.4114 0.7445 0.8508 0.045 Uiso 0.390(5) 1 calc R . P A 2
C235 C 0.4048(13) 0.7469(14) 0.7021(12) 0.027(2) Uiso 0.390(5) 1 d D . P A 2
H235 H 0.4520 0.7882 0.6935 0.032 Uiso 0.390(5) 1 calc R . P A 2
C241 C 0.5595(13) 0.6342(14) 0.5589(15) 0.027(2) Uiso 0.390(5) 1 d D . P A 2
H241 H 0.5178 0.5875 0.5678 0.033 Uiso 0.390(5) 1 calc R . P A 2
C242 C 0.6460(13) 0.6186(16) 0.5928(17) 0.037(3) Uiso 0.390(5) 1 d D . P A 2
H242 H 0.6619 0.5643 0.6238 0.045 Uiso 0.390(5) 1 calc R . P A 2
C243 C 0.7070(17) 0.6849(15) 0.5794(19) 0.048(3) Uiso 0.390(5) 1 d D . P A 2
H243 H 0.7673 0.6775 0.6002 0.058 Uiso 0.390(5) 1 calc R . P A 2
C244 C 0.6799(15) 0.7619(17) 0.536(2) 0.047(4) Uiso 0.390(5) 1 d D . P A 2
H244 H 0.7206 0.8094 0.5260 0.057 Uiso 0.390(5) 1 calc R . P A 2
C245 C 0.5924(13) 0.7689(16) 0.5064(18) 0.033(3) Uiso 0.390(5) 1 d D . P A 2
H245 H 0.5755 0.8235 0.4766 0.040 Uiso 0.390(5) 1 calc R . P A 2
Cl1 Cl 0.1011(2) 0.5505(3) 0.3863(3) 0.0375(7) Uiso 0.602(6) 1 d D . P B 3
O11 O 0.1399(10) 0.5900(10) 0.4737(9) 0.078(3) Uiso 0.602(6) 1 d D . P B 3
O12 O 0.0933(11) 0.4556(7) 0.4011(12) 0.071(3) Uiso 0.602(6) 1 d D . P B 3
O13 O 0.0158(8) 0.5862(11) 0.3660(12) 0.079(4) Uiso 0.602(6) 1 d D . P B 3
O14 O 0.1607(8) 0.5665(8) 0.3054(8) 0.057(3) Uiso 0.602(6) 1 d D . P B 3
Cl2 Cl 0.1083(4) 0.5208(5) 0.4153(5) 0.0375(7) Uiso 0.398(6) 1 d D . P B 4
O21 O 0.1105(15) 0.5093(15) 0.5212(9) 0.078(3) Uiso 0.398(6) 1 d D . P B 4
O22 O 0.0933(15) 0.4389(10) 0.3655(15) 0.071(3) Uiso 0.398(6) 1 d D . P B 4
O23 O 0.0327(13) 0.5801(15) 0.3962(19) 0.079(4) Uiso 0.398(6) 1 d D . P B 4
O24 O 0.1892(9) 0.5615(12) 0.3834(13) 0.057(3) Uiso 0.398(6) 1 d D . P B 4
Cl3 Cl 0.3903(4) 0.3950(3) 0.6015(3) 0.0326(7) Uiso 0.549(7) 1 d D . P C 3
O31 O 0.4723(9) 0.4321(11) 0.6399(13) 0.082(4) Uiso 0.549(7) 1 d D . P C 3
O32 O 0.3382(9) 0.3732(9) 0.6857(8) 0.047(2) Uiso 0.549(7) 1 d D . P C 3
O33 O 0.3441(10) 0.4636(9) 0.5490(11) 0.073(5) Uiso 0.549(7) 1 d D . P C 3
O34 O 0.4069(13) 0.3211(10) 0.5378(12) 0.060(3) Uiso 0.549(7) 1 d D . P C 3
Cl4 Cl 0.3565(4) 0.3944(3) 0.5884(4) 0.0326(7) Uiso 0.451(7) 1 d D . P C 4
O41 O 0.4218(12) 0.4631(11) 0.5996(16) 0.082(4) Uiso 0.451(7) 1 d D . P C 4
O42 O 0.3396(11) 0.3457(10) 0.6779(10) 0.047(2) Uiso 0.451(7) 1 d D . P C 4
O43 O 0.2761(8) 0.4271(10) 0.5454(11) 0.049(4) Uiso 0.451(7) 1 d D . P C 4
O44 O 0.3968(15) 0.3305(12) 0.5226(14) 0.060(3) Uiso 0.451(7) 1 d D . P C 4
Cl5 Cl 0.7552(3) 0.5815(3) 0.2754(3) 0.0326(8) Uiso 0.493(5) 1 d D . P D 3
O51 O 0.8412(8) 0.6182(10) 0.3043(11) 0.059(4) Uiso 0.493(5) 1 d D . P D 3
O52 O 0.6968(10) 0.6554(9) 0.2626(14) 0.063(4) Uiso 0.493(5) 1 d D . P D 3
O53 O 0.7274(12) 0.5162(10) 0.3456(12) 0.068(3) Uiso 0.493(5) 1 d D . P D 3
O54 O 0.7708(12) 0.5426(11) 0.1809(9) 0.071(4) Uiso 0.493(5) 1 d D . P D 3
Cl6 Cl 0.7067(7) 0.5660(6) 0.2893(6) 0.0326(8) Uiso 0.299(8) 1 d D . P E 4
O61 O 0.7264(19) 0.5260(17) 0.3840(13) 0.068(3) Uiso 0.299(8) 1 d D . P E 4
O62 O 0.7154(17) 0.6594(9) 0.305(2) 0.063(4) Uiso 0.299(8) 1 d D . P E 4
O63 O 0.6136(10) 0.5458(16) 0.2664(18) 0.061(6) Uiso 0.299(8) 1 d D . P E 4
O64 O 0.7621(17) 0.5282(18) 0.2160(17) 0.071(4) Uiso 0.299(8) 1 d D . P E 4
Cl7 Cl 0.6962(8) 0.5618(8) 0.3079(9) 0.0326(8) Uiso 0.207(8) 1 d D . P F 5
O71 O 0.746(2) 0.606(2) 0.385(2) 0.068(3) Uiso 0.207(8) 1 d D . P F 5
O72 O 0.688(2) 0.618(2) 0.2232(19) 0.063(4) Uiso 0.207(8) 1 d D . P F 5
O73 O 0.6066(13) 0.544(2) 0.341(2) 0.061(6) Uiso 0.207(8) 1 d D . P F 5
O74 O 0.740(2) 0.4797(15) 0.282(3) 0.068(3) Uiso 0.207(8) 1 d D . P F 5
O0W O 0.3755(4) 1.0106(4) 0.4828(5) 0.0421(16) Uani 1 1 d . . . . .
O11W O 0.5151(9) 0.8776(9) 0.6826(10) 0.063(3) Uiso 0.610(5) 1 d . . P A 1
O12W O 0.6573(19) 0.9590(18) 0.643(2) 0.035(10) Uiso 0.21(2) 1 d . . . G 1
O21W O 0.5809(14) 0.9026(14) 0.6214(16) 0.063(3) Uiso 0.390(5) 1 d . . P A 2
O22W O 0.523(2) 0.531(2) 0.340(2) 0.054(12) Uiso 0.24(3) 1 d . . . H 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 O1L 2.044(9) . ?
Ru1 N1 1.719(10) . ?
Ru1 N11 2.090(18) . ?
Ru1 N12 2.113(12) . ?
Ru1 N13 2.131(11) . ?
Ru1 N14 2.112(17) . ?
O1 N1 1.128(13) . ?
N11 C111 1.341(14) . ?
N11 C115 1.335(14) . ?
N12 C121 1.352(13) . ?
N12 C125 1.352(13) . ?
N13 C131 1.359(14) . ?
N13 C135 1.342(13) . ?
N14 C141 1.348(14) . ?
N14 C145 1.341(15) . ?
C111 C112 1.364(15) . ?
C112 C113 1.386(15) . ?
C113 C114 1.383(15) . ?
C114 C115 1.391(15) . ?
C121 C122 1.365(15) . ?
C122 C123 1.379(15) . ?
C123 C124 1.382(15) . ?
C124 C125 1.387(14) . ?
C131 C132 1.373(15) . ?
C132 C133 1.395(16) . ?
C133 C134 1.377(16) . ?
C134 C135 1.384(15) . ?
C141 C142 1.373(15) . ?
C142 C143 1.379(16) . ?
C143 C144 1.399(17) . ?
C144 C145 1.393(16) . ?
Ru2 O2L 1.978(14) . ?
Ru2 N2 1.784(15) . ?
Ru2 N21 2.12(3) . ?
Ru2 N22 2.088(19) . ?
Ru2 N23 2.095(17) . ?
Ru2 N24 2.08(3) . ?
O2 N2 1.177(18) . ?
N21 C211 1.362(18) . ?
N21 C215 1.337(18) . ?
N22 C221 1.365(17) . ?
N22 C225 1.341(17) . ?
N23 C231 1.341(17) . ?
N23 C235 1.340(17) . ?
N24 C241 1.349(18) . ?
N24 C245 1.330(18) . ?
C211 C212 1.383(19) . ?
C212 C213 1.389(19) . ?
C213 C214 1.390(18) . ?
C214 C215 1.378(18) . ?
C221 C222 1.395(18) . ?
C222 C223 1.373(18) . ?
C223 C224 1.379(18) . ?
C224 C225 1.373(18) . ?
C231 C232 1.387(18) . ?
C232 C233 1.372(19) . ?
C233 C234 1.387(19) . ?
C234 C235 1.371(18) . ?
C241 C242 1.390(19) . ?
C242 C243 1.366(19) . ?
C243 C244 1.363(19) . ?
C244 C245 1.371(19) . ?
Cl1 O11 1.443(10) . ?
Cl1 O12 1.450(10) . ?
Cl1 O13 1.410(10) . ?
Cl1 O14 1.434(10) . ?
Cl2 O21 1.444(12) . ?
Cl2 O22 1.424(12) . ?
Cl2 O23 1.465(12) . ?
Cl2 O24 1.425(11) . ?
Cl3 O31 1.442(11) . ?
Cl3 O32 1.422(10) . ?
Cl3 O33 1.431(10) . ?
Cl3 O34 1.431(10) . ?
Cl4 O41 1.432(11) . ?
Cl4 O42 1.439(10) . ?
Cl4 O43 1.423(10) . ?
Cl4 O44 1.445(11) . ?
Cl5 O51 1.452(10) . ?
Cl5 O52 1.426(11) . ?
Cl5 O53 1.432(11) . ?
Cl5 O54 1.427(11) . ?
Cl6 O61 1.445(12) . ?
Cl6 O62 1.428(12) . ?
Cl6 O63 1.458(12) . ?
Cl6 O64 1.415(12) . ?
Cl7 O71 1.437(13) . ?
Cl7 O72 1.431(13) . ?
Cl7 O73 1.439(13) . ?
Cl7 O74 1.445(13) . ?

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
O1L Ru1 N11 88.6(5) . . ?
O1L Ru1 N12 85.3(4) . . ?
O1L Ru1 N13 86.1(4) . . ?
O1L Ru1 N14 88.7(5) . . ?
N1 Ru1 O1L 178.5(6) . . ?
N1 Ru1 N11 92.7(6) . . ?
N1 Ru1 N12 95.3(5) . . ?
N1 Ru1 N13 92.6(5) . . ?
N1 Ru1 N14 90.6(6) . . ?
N11 Ru1 N12 90.8(6) . . ?
N11 Ru1 N13 174.7(5) . . ?
N11 Ru1 N14 90.7(6) . . ?
N12 Ru1 N13 87.9(4) . . ?
N14 Ru1 N12 173.8(5) . . ?
N14 Ru1 N13 90.0(5) . . ?
O1 N1 Ru1 175.6(12) . . ?
C111 N11 Ru1 118.7(12) . . ?
C115 N11 Ru1 123.2(12) . . ?
C115 N11 C111 118.0(18) . . ?
C121 N12 Ru1 119.9(8) . . ?
C121 N12 C125 118.9(11) . . ?
C125 N12 Ru1 121.2(8) . . ?
C131 N13 Ru1 118.8(8) . . ?
C135 N13 Ru1 123.0(8) . . ?
C135 N13 C131 118.2(11) . . ?
C141 N14 Ru1 114.6(10) . . ?
C145 N14 Ru1 123.1(11) . . ?
C145 N14 C141 122.2(15) . . ?
N11 C111 C112 122.0(18) . . ?
C111 C112 C113 121.0(17) . . ?
C114 C113 C112 116.7(15) . . ?
C113 C114 C115 119.2(16) . . ?
N11 C115 C114 122.7(17) . . ?
N12 C121 C122 121.4(12) . . ?
C121 C122 C123 119.5(13) . . ?
C122 C123 C124 120.3(13) . . ?
C123 C124 C125 117.5(12) . . ?
N12 C125 C124 122.3(12) . . ?
N13 C131 C132 123.0(13) . . ?
C131 C132 C133 118.6(14) . . ?
C134 C133 C132 118.4(14) . . ?
C133 C134 C135 120.4(14) . . ?
N13 C135 C134 121.5(12) . . ?
N14 C141 C142 119.3(14) . . ?
C141 C142 C143 119.8(14) . . ?
C142 C143 C144 120.6(16) . . ?
C145 C144 C143 116.9(15) . . ?
N14 C145 C144 121.0(15) . . ?
O2L Ru2 N21 87.4(9) . . ?
O2L Ru2 N22 91.8(7) . . ?
O2L Ru2 N23 88.1(6) . . ?
O2L Ru2 N24 85.8(8) . . ?
N2 Ru2 O2L 176.5(9) . . ?
N2 Ru2 N21 89.9(10) . . ?
N2 Ru2 N22 90.5(8) . . ?
N2 Ru2 N23 94.6(8) . . ?
N2 Ru2 N24 92.0(9) . . ?
N22 Ru2 N21 89.3(8) . . ?
N22 Ru2 N23 90.6(7) . . ?
N23 Ru2 N21 175.5(8) . . ?
N24 Ru2 N21 91.8(10) . . ?
N24 Ru2 N22 177.3(9) . . ?
N24 Ru2 N23 88.1(8) . . ?
O2 N2 Ru2 175.6(18) . . ?
C211 N21 Ru2 121.8(19) . . ?
C215 N21 Ru2 118.8(18) . . ?
C215 N21 C211 119(3) . . ?
C221 N22 Ru2 122.9(12) . . ?
C225 N22 Ru2 116.1(12) . . ?
C225 N22 C221 120.9(17) . . ?
C231 N23 Ru2 121.4(13) . . ?
C235 N23 Ru2 121.3(12) . . ?
C235 N23 C231 117.3(17) . . ?
C241 N24 Ru2 131.6(17) . . ?
C245 N24 Ru2 116.7(16) . . ?
C245 N24 C241 111(2) . . ?
N21 C211 C212 121(3) . . ?
C211 C212 C213 118(3) . . ?
C212 C213 C214 120(2) . . ?
C215 C214 C213 118(2) . . ?
N21 C215 C214 122(3) . . ?
N22 C221 C222 119.8(18) . . ?
C223 C222 C221 118.7(19) . . ?
C222 C223 C224 120.6(19) . . ?
C225 C224 C223 119.0(19) . . ?
N22 C225 C224 120.9(19) . . ?
N23 C231 C232 127(2) . . ?
C233 C232 C231 114(2) . . ?
C232 C233 C234 120(2) . . ?
C235 C234 C233 121(2) . . ?
N23 C235 C234 119.9(19) . . ?
N24 C241 C242 127(2) . . ?
C243 C242 C241 117(2) . . ?
C244 C243 C242 119(2) . . ?
C243 C244 C245 118(2) . . ?
N24 C245 C244 128(2) . . ?
O11 Cl1 O12 109.1(9) . . ?
O13 Cl1 O11 111.3(9) . . ?
O13 Cl1 O12 109.3(9) . . ?
O13 Cl1 O14 110.5(9) . . ?
O14 Cl1 O11 107.9(8) . . ?
O14 Cl1 O12 108.8(8) . . ?
O21 Cl2 O23 105.2(12) . . ?
O22 Cl2 O21 111.6(12) . . ?
O22 Cl2 O23 109.0(13) . . ?
O22 Cl2 O24 111.4(11) . . ?
O24 Cl2 O21 109.6(11) . . ?
O24 Cl2 O23 109.8(12) . . ?
O32 Cl3 O31 105.6(9) . . ?
O32 Cl3 O33 107.4(9) . . ?
O32 Cl3 O34 113.5(9) . . ?
O33 Cl3 O31 107.9(9) . . ?
O34 Cl3 O31 111.7(10) . . ?
O34 Cl3 O33 110.4(10) . . ?
O41 Cl4 O42 113.7(11) . . ?
O41 Cl4 O44 105.2(12) . . ?
O42 Cl4 O44 104.6(11) . . ?
O43 Cl4 O41 111.6(10) . . ?
O43 Cl4 O42 111.7(9) . . ?
O43 Cl4 O44 109.4(11) . . ?
O52 Cl5 O51 106.1(9) . . ?
O52 Cl5 O53 116.0(10) . . ?
O52 Cl5 O54 108.3(10) . . ?
O53 Cl5 O51 110.0(10) . . ?
O54 Cl5 O51 104.6(9) . . ?
O54 Cl5 O53 111.1(10) . . ?
O61 Cl6 O63 107.0(14) . . ?
O62 Cl6 O61 105.3(14) . . ?
O62 Cl6 O63 108.9(13) . . ?
O64 Cl6 O61 109.6(14) . . ?
O64 Cl6 O62 116.5(15) . . ?
O64 Cl6 O63 109.1(14) . . ?
O71 Cl7 O73 109.7(16) . . ?
O71 Cl7 O74 109.6(16) . . ?
O72 Cl7 O71 110.5(17) . . ?
O72 Cl7 O73 106.4(16) . . ?
O72 Cl7 O74 110.6(17) . . ?
O73 Cl7 O74 109.9(16) . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT201_am4663_cc           
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......         27 Report
RESPONSE: The structure has disorder of all moieties, including {Ru} complex 
 cation. Significantly disordered atoms were refined isotropically with Uiso
 and geometry constraints to avoid correlations of the model parameters.
;
_vrf_PLAT430_am4663_cc           
;
PROBLEM: Short Inter D...A Contact  O0W      ..O2L      .       2.44 Ang.  
RESPONSE: Short O..O distances corresponds to hydrogen bonds. The distances
 less than 2.70A are apparent due to incomplete description of disorder.
;
_vrf_PLAT306_am4663_cc           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O0W Check 
RESPONSE: Belong to solvate water molecules. Hydrogen atoms of the water
 molecules are not determined in the structure.
;
# end Validation Reply Form
