# 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. 
# 
#######################################################################

data_[1](clo4)
_database_code_depnum_ccdc_archive 'CCDC 2006982'
loop_
_audit_author_name
_audit_author_address
'Somnath Maji'
;Assistant Professor
India
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2020.09.11 svn.rc89507dd for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 Cl N8 Ru, Cl O4, 2[C2H3N]'
_chemical_formula_sum            'C29 H28 Cl2 N10 O4 Ru'
_chemical_formula_weight         752.58
_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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.9999(4)
_cell_length_b                   14.0341(6)
_cell_length_c                   14.6499(7)
_cell_angle_alpha                112.751(4)
_cell_angle_beta                 101.584(4)
_cell_angle_gamma                98.038(4)
_cell_volume                     1622.47(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    290
_cell_measurement_theta_max      29.0264
_cell_measurement_theta_min      2.8848
_shelx_estimated_absorpt_T_max   0.966
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91422
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0813
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12864
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_min         2.891
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1293
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -89.00  -31.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -      -17.7702  -38.0000  120.0000 58

#__ type_ start__ end____ width___ exp.time_
  2 omega  -87.00  -59.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -      -17.7702  -57.0000    0.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega    4.00   81.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452   77.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
  4 omega   28.00   56.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452   38.0000   60.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega  -10.00   90.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452   77.0000 -150.0000 100

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00   47.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452  -77.0000   90.0000 90

#__ type_ start__ end____ width___ exp.time_
  7 omega  -20.00   62.00   1.0000    2.3100
omega____ theta____ kappa____ phi______ frames
    -       19.6452  -99.0000   30.0000 82
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4626
_reflns_number_total             6021
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.035
_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)+(0.0358P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1073
_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
2. Restrained distances
 Cl03-O011 \\sim Cl-O0
 with sigma of 0.02
 O012-O1 \\sim O3-O1A
 with sigma of 0.04
 Cl03-O012 \\sim Cl-O3
 with sigma of 0.02
 O011-O2 \\sim O0-O2A
 with sigma of 0.04
 Cl03-O1 \\sim Cl-O1A
 with sigma of 0.02
 Cl03-O2 \\sim Cl-O2A
 with sigma of 0.02
 O011-O1 \\sim O0-O1A
 with sigma of 0.04
 O012-O2 \\sim O3-O2A
 with sigma of 0.04
 O1-O2 \\sim O1A-O2A
 with sigma of 0.04
 O011-O012 \\sim O0-O3
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl) = Uanis(Cl03)
4. Rigid body (RIGU) restrains
 O2, Cl03, O011, O012, O1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1A, Cl, O0, O3, O2A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(O1A)=Sof(Cl)=Sof(O0)=Sof(O3)=Sof(O2A)=1-FVAR(1)
 Sof(Cl03)=Sof(O011)=Sof(O012)=Sof(O1)=Sof(O2)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C10(H10), C20(H20), C1(H1), C4(H4), C11(H11), C22(H22), C14(H14),
 C17(H17), C3(H3), C2(H2), C21(H21), C16(H16), C13(H13), C15(H15), C12(H12)
6.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.39558(4) 0.19942(2) 0.23117(2) 0.03565(12) Uani 1 1 d . . . . .
Cl1 Cl 0.43630(12) 0.02376(8) 0.14776(8) 0.0481(3) Uani 1 1 d . . . . .
Cl03 Cl 0.2719(7) 0.3680(4) 0.6680(4) 0.0734(10) Uani 0.750(10) 1 d D . P A 1
N2 N 0.4012(4) 0.1702(2) 0.3517(2) 0.0348(7) Uani 1 1 d . . . . .
N3 N 0.6292(4) 0.2534(2) 0.3080(2) 0.0374(8) Uani 1 1 d . . . . .
N5 N 0.3546(3) 0.3472(2) 0.2899(2) 0.0359(8) Uani 1 1 d . . . . .
N1 N 0.1604(4) 0.1309(2) 0.2035(2) 0.0386(8) Uani 1 1 d . . . . .
N6 N 0.2703(4) 0.0875(3) 0.4343(3) 0.0448(9) Uani 1 1 d . . . . .
N4 N 0.3987(4) 0.2414(2) 0.1107(2) 0.0377(8) Uani 1 1 d . . . . .
N7 N 0.5507(4) 0.1609(2) 0.4971(2) 0.0418(8) Uani 1 1 d . . . . .
N8 N 0.4150(5) 0.0956(3) 0.5875(3) 0.0557(10) Uani 1 1 d . . . . .
C8 C 0.5378(5) 0.1844(3) 0.4173(3) 0.0355(9) Uani 1 1 d . . . . .
C9 C 0.6715(5) 0.2340(3) 0.3936(3) 0.0365(9) Uani 1 1 d . . . . .
C23 C 0.3332(4) 0.3973(3) 0.3837(3) 0.0430(10) Uani 1 1 d . . . . .
H23 H 0.343723 0.364650 0.428362 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1318(5) 0.1004(3) 0.2779(3) 0.0406(10) Uani 1 1 d . . . . .
C19 C 0.3434(5) 0.3971(3) 0.2265(3) 0.0433(10) Uani 1 1 d . . . . .
C6 C 0.2708(5) 0.1177(3) 0.3611(3) 0.0388(10) Uani 1 1 d . . . . .
C10 C 0.8237(5) 0.2605(3) 0.4518(3) 0.0462(10) Uani 1 1 d . . . . .
H10 H 0.848647 0.243487 0.507470 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3732(5) 0.3388(3) 0.1262(3) 0.0441(10) Uani 1 1 d . . . . .
C20 C 0.3075(6) 0.4948(3) 0.2566(4) 0.0591(13) Uani 1 1 d . . . . .
H20 H 0.299864 0.528096 0.212489 0.071 Uiso 1 1 calc R U . . .
C7 C 0.4098(5) 0.1151(3) 0.5041(3) 0.0431(10) Uani 1 1 d . . . . .
C1 C 0.0390(5) 0.1167(3) 0.1268(3) 0.0475(11) Uani 1 1 d . . . . .
H1 H 0.057060 0.135793 0.075150 0.057 Uiso 1 1 calc R U . . .
C4 C -0.0183(5) 0.0579(3) 0.2740(4) 0.0523(12) Uani 1 1 d . . . . .
H4 H -0.035184 0.037548 0.325104 0.063 Uiso 1 1 calc R U . . .
C11 C 0.9405(5) 0.3135(3) 0.4262(3) 0.0548(12) Uani 1 1 d . . . . .
H11 H 1.044415 0.333149 0.464758 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2971(5) 0.4933(3) 0.4156(3) 0.0546(12) Uani 1 1 d . . . . .
H22 H 0.281963 0.525043 0.480577 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4333(5) 0.1854(3) 0.0229(3) 0.0484(11) Uani 1 1 d . . . . .
H14 H 0.451061 0.118393 0.010945 0.058 Uiso 1 1 calc R U . . .
C17 C 0.3813(6) 0.3804(4) 0.0551(3) 0.0617(13) Uani 1 1 d . . . . .
H17 H 0.363515 0.447460 0.067700 0.074 Uiso 1 1 calc R U . . .
C3 C -0.1416(5) 0.0453(4) 0.1962(4) 0.0630(14) Uani 1 1 d . . . . .
H3 H -0.243028 0.017604 0.193950 0.076 Uiso 1 1 calc R U . . .
C2 C -0.1128(5) 0.0747(3) 0.1207(4) 0.0606(12) Uani 1 1 d . . . . .
H2 H -0.194881 0.066361 0.066147 0.073 Uiso 1 1 calc R U . . .
C25 C 0.5570(6) 0.1338(4) 0.6716(4) 0.0730(15) Uani 1 1 d . . . . .
H25A H 0.646041 0.141564 0.646073 0.110 Uiso 1 1 calc R U . . .
H25B H 0.562556 0.083560 0.701121 0.110 Uiso 1 1 calc R U . . .
H25C H 0.556504 0.201362 0.723409 0.110 Uiso 1 1 calc R U . . .
C21 C 0.2830(6) 0.5433(4) 0.3517(4) 0.0647(14) Uani 1 1 d . . . . .
H21 H 0.257315 0.608912 0.372258 0.078 Uiso 1 1 calc R U . . .
C16 C 0.4159(6) 0.3213(4) -0.0345(4) 0.0718(15) Uani 1 1 d . . . . .
H16 H 0.420328 0.347378 -0.083591 0.086 Uiso 1 1 calc R U . . .
C13 C 0.7443(5) 0.3048(3) 0.2859(3) 0.0529(12) Uani 1 1 d . . . . .
H13 H 0.718806 0.320291 0.229263 0.064 Uiso 1 1 calc R U . . .
C15 C 0.4434(6) 0.2238(4) -0.0499(3) 0.0629(14) Uani 1 1 d . . . . .
H15 H 0.468952 0.183373 -0.109224 0.075 Uiso 1 1 calc R U . . .
C24 C 0.2707(6) 0.0520(4) 0.6043(4) 0.0733(16) Uani 1 1 d . . . . .
H24A H 0.235908 0.109000 0.649640 0.110 Uiso 1 1 calc R U . . .
H24B H 0.290051 0.003867 0.634858 0.110 Uiso 1 1 calc R U . . .
H24C H 0.191659 0.014530 0.539565 0.110 Uiso 1 1 calc R U . . .
C12 C 0.8976(5) 0.3355(4) 0.3431(4) 0.0631(14) Uani 1 1 d . . . . .
H12 H 0.972978 0.371583 0.325039 0.076 Uiso 1 1 calc R U . . .
O011 O 0.3264(8) 0.3314(7) 0.5803(5) 0.123(3) Uani 0.750(10) 1 d D . P A 1
O012 O 0.3680(8) 0.3542(7) 0.7442(5) 0.122(3) Uani 0.750(10) 1 d D . P A 1
O1 O 0.1183(9) 0.3100(8) 0.6439(7) 0.146(4) Uani 0.750(10) 1 d D . P A 1
O2 O 0.2711(12) 0.4724(6) 0.6887(9) 0.190(5) Uani 0.750(10) 1 d D . P A 1
O1A O 0.111(2) 0.415(2) 0.6778(15) 0.121(8) Uani 0.250(10) 1 d D . P A 2
Cl Cl 0.251(2) 0.3835(15) 0.6726(14) 0.0734(10) Uani 0.250(10) 1 d D . P A 2
O0 O 0.312(2) 0.425(2) 0.6108(14) 0.102(7) Uani 0.250(10) 1 d D . P A 2
O3 O 0.205(4) 0.2760(14) 0.619(2) 0.163(10) Uani 0.250(10) 1 d D . P A 2
O2A O 0.336(2) 0.436(2) 0.7739(11) 0.115(8) Uani 0.250(10) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.4100(10) . ?
Ru1 N2 1.954(3) . ?
Ru1 N3 2.051(3) . ?
Ru1 N5 2.034(3) . ?
Ru1 N1 2.086(3) . ?
Ru1 N4 2.069(3) . ?
Cl03 O011 1.404(6) . ?
Cl03 O012 1.363(8) . ?
Cl03 O1 1.402(8) . ?
Cl03 O2 1.377(9) . ?
N2 C8 1.336(5) . ?
N2 C6 1.357(4) . ?
N3 C9 1.376(5) . ?
N3 C13 1.343(4) . ?
N5 C23 1.348(4) . ?
N5 C19 1.360(5) . ?
N1 C5 1.371(4) . ?
N1 C1 1.330(5) . ?
N6 C6 1.297(5) . ?
N6 C7 1.346(5) . ?
N4 C18 1.356(5) . ?
N4 C14 1.348(4) . ?
N7 C8 1.320(4) . ?
N7 C7 1.381(5) . ?
N8 C7 1.344(5) . ?
N8 C25 1.451(6) . ?
N8 C24 1.465(5) . ?
C8 C9 1.475(5) . ?
C9 C10 1.372(5) . ?
C23 C22 1.355(5) . ?
C5 C6 1.477(6) . ?
C5 C4 1.379(5) . ?
C19 C18 1.480(5) . ?
C19 C20 1.376(5) . ?
C10 C11 1.398(5) . ?
C18 C17 1.386(5) . ?
C20 C21 1.373(6) . ?
C1 C2 1.381(5) . ?
C4 C3 1.358(6) . ?
C11 C12 1.366(6) . ?
C22 C21 1.367(6) . ?
C14 C15 1.381(5) . ?
C17 C16 1.380(6) . ?
C3 C2 1.378(6) . ?
C16 C15 1.365(6) . ?
C13 C12 1.372(6) . ?
O1A Cl 1.400(16) . ?
Cl O0 1.403(16) . ?
Cl O3 1.357(17) . ?
Cl O2A 1.367(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
N2 Ru1 Cl1 86.56(9) . . ?
N2 Ru1 N3 78.45(12) . . ?
N2 Ru1 N5 97.88(12) . . ?
N2 Ru1 N1 78.62(12) . . ?
N2 Ru1 N4 175.88(11) . . ?
N3 Ru1 Cl1 89.11(9) . . ?
N3 Ru1 N1 157.07(12) . . ?
N3 Ru1 N4 98.91(11) . . ?
N5 Ru1 Cl1 175.29(9) . . ?
N5 Ru1 N3 93.30(12) . . ?
N5 Ru1 N1 90.23(11) . . ?
N5 Ru1 N4 79.04(11) . . ?
N1 Ru1 Cl1 89.10(9) . . ?
N4 Ru1 Cl1 96.60(9) . . ?
N4 Ru1 N1 104.00(12) . . ?
O012 Cl03 O011 108.1(6) . . ?
O012 Cl03 O1 110.7(6) . . ?
O012 Cl03 O2 114.9(7) . . ?
O1 Cl03 O011 109.1(6) . . ?
O2 Cl03 O011 104.7(6) . . ?
O2 Cl03 O1 109.0(7) . . ?
C8 N2 Ru1 120.3(2) . . ?
C8 N2 C6 117.7(3) . . ?
C6 N2 Ru1 121.0(3) . . ?
C9 N3 Ru1 114.8(2) . . ?
C13 N3 Ru1 128.6(3) . . ?
C13 N3 C9 116.6(4) . . ?
C23 N5 Ru1 125.7(3) . . ?
C23 N5 C19 118.1(3) . . ?
C19 N5 Ru1 116.1(2) . . ?
C5 N1 Ru1 113.3(3) . . ?
C1 N1 Ru1 128.8(3) . . ?
C1 N1 C5 117.8(3) . . ?
C6 N6 C7 115.1(3) . . ?
C18 N4 Ru1 115.5(2) . . ?
C14 N4 Ru1 126.7(3) . . ?
C14 N4 C18 117.6(3) . . ?
C8 N7 C7 113.8(3) . . ?
C7 N8 C25 121.4(3) . . ?
C7 N8 C24 120.3(4) . . ?
C25 N8 C24 117.4(3) . . ?
N2 C8 C9 112.5(3) . . ?
N7 C8 N2 123.6(3) . . ?
N7 C8 C9 123.9(4) . . ?
N3 C9 C8 113.5(4) . . ?
C10 C9 N3 122.7(3) . . ?
C10 C9 C8 123.8(4) . . ?
N5 C23 C22 122.6(4) . . ?
N1 C5 C6 115.6(3) . . ?
N1 C5 C4 121.0(4) . . ?
C4 C5 C6 123.4(4) . . ?
N5 C19 C18 115.0(4) . . ?
N5 C19 C20 120.7(3) . . ?
C20 C19 C18 124.3(4) . . ?
N2 C6 C5 111.1(3) . . ?
N6 C6 N2 123.7(4) . . ?
N6 C6 C5 125.2(3) . . ?
C9 C10 C11 119.1(4) . . ?
N4 C18 C19 114.2(3) . . ?
N4 C18 C17 122.1(4) . . ?
C17 C18 C19 123.6(4) . . ?
C21 C20 C19 120.1(4) . . ?
N6 C7 N7 125.5(3) . . ?
N8 C7 N6 118.2(3) . . ?
N8 C7 N7 116.3(4) . . ?
N1 C1 C2 122.7(4) . . ?
C3 C4 C5 120.7(4) . . ?
C12 C11 C10 118.1(4) . . ?
C23 C22 C21 119.7(4) . . ?
N4 C14 C15 122.4(4) . . ?
C16 C17 C18 119.2(4) . . ?
C4 C3 C2 118.4(4) . . ?
C3 C2 C1 119.4(5) . . ?
C22 C21 C20 118.7(4) . . ?
C15 C16 C17 118.9(4) . . ?
N3 C13 C12 123.0(4) . . ?
C16 C15 C14 119.8(4) . . ?
C11 C12 C13 120.5(4) . . ?
O1A Cl O0 105.7(16) . . ?
O3 Cl O1A 103.8(18) . . ?
O3 Cl O0 107.8(18) . . ?
O3 Cl O2A 125(2) . . ?
O2A Cl O1A 100.4(16) . . ?
O2A Cl O0 111.9(16) . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 85 electrons were 
found in a volume of 391Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C2H3N] per Formula Unit 
which account for 88 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 390.6 85.1 '4 MeCN'

_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_[4](ClO4)3
_database_code_depnum_ccdc_archive 'CCDC 2006984'
loop_
_audit_author_name
_audit_author_address
'Somnath Maji'
;Assistant Professor
India
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-10-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H22 N9 O Ru, 3(Cl O4)'
_chemical_formula_sum            'C25 H22 Cl3 N9 O13 Ru'
_chemical_formula_weight         863.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         C25H22Cl3N9O13Ru
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.621(3)
_cell_length_b                   10.9659(14)
_cell_length_c                   14.998(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.130(16)
_cell_angle_gamma                90
_cell_volume                     3637.4(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.1040
_cell_measurement_theta_min      2.5840
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1108
_diffrn_reflns_av_unetI/netI     0.2035
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16091
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.447
_diffrn_reflns_theta_min         2.319
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  33.00   1.00   37.27    --   19.64 -38.00 -60.00   86
  2  ω     -9.00  25.00   1.00   37.27    --   19.64 -99.00-180.00   34
  3  ω    -50.00  60.00   1.00   37.27    --   19.64 -19.00   0.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0183976000
_diffrn_orient_matrix_UB_12      0.0340440000
_diffrn_orient_matrix_UB_13      -0.0239424000
_diffrn_orient_matrix_UB_21      -0.0170475000
_diffrn_orient_matrix_UB_22      -0.0223524000
_diffrn_orient_matrix_UB_23      -0.0419218000
_diffrn_orient_matrix_UB_31      -0.0200560000
_diffrn_orient_matrix_UB_32      0.0502479000
_diffrn_orient_matrix_UB_33      -0.0027237000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3031
_reflns_number_total             8379
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.579
_refine_diff_density_min         -1.410
_refine_diff_density_rms         0.204
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2722
_refine_ls_R_factor_gt           0.1722
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          1.115
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4224
_refine_ls_wR_factor_ref         0.4846
_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
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C23(H23), C13(H13), C12(H12), C1(H1), C22(H22), C2(H2),
 C11(H11), C10(H10), C20(H20), C14(H14), C17(H17), C16(H16), C21(H21), C15(H15)
2.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.27043(6) 0.55972(12) 0.41128(10) 0.0638(5) Uani 1 1 d . . . . .
N3 N 0.3361(6) 0.4176(12) 0.4223(8) 0.064(3) Uani 1 1 d . . . . .
N4 N 0.1955(6) 0.4539(12) 0.4243(11) 0.074(4) Uani 1 1 d . . . . .
N2 N 0.3368(6) 0.6455(12) 0.3733(9) 0.067(3) Uani 1 1 d . . . . .
C9 C 0.3906(7) 0.467(3) 0.4107(13) 0.101(8) Uani 1 1 d . . . . .
N5 N 0.2340(6) 0.5095(10) 0.2736(8) 0.057(3) Uani 1 1 d . . . . .
C3 C 0.1923(9) 0.9679(18) 0.3187(15) 0.093(6) Uani 1 1 d . . . . .
H3 H 0.180390 1.045581 0.297453 0.111 Uiso 1 1 calc R . . . .
O1 O 0.3000(6) 0.6110(12) 0.6038(9) 0.091(4) Uani 1 1 d . . . . .
C4 C 0.2508(10) 0.9226(16) 0.3217(12) 0.083(5) Uani 1 1 d . . . . .
H4 H 0.279147 0.975229 0.305904 0.100 Uiso 1 1 calc R . . . .
C6 C 0.3307(7) 0.7676(16) 0.3463(11) 0.068(4) Uani 1 1 d . . . . .
C8 C 0.3905(9) 0.5963(17) 0.3785(10) 0.067(4) Uani 1 1 d . . . . .
N7 N 0.3758(7) 0.8231(11) 0.3255(8) 0.064(3) Uani 1 1 d . . . . .
N8 N 0.4397(6) 0.6463(13) 0.3663(7) 0.064(3) Uani 1 1 d . . . . .
N1 N 0.2279(6) 0.7299(12) 0.3744(9) 0.069(3) Uani 1 1 d . . . . .
N9 N 0.4737(5) 0.8232(14) 0.3137(10) 0.075(4) Uani 1 1 d . . . . .
C19 C 0.1802(7) 0.4534(13) 0.2637(13) 0.066(4) Uani 1 1 d . . . . .
C23 C 0.2565(8) 0.5430(15) 0.2023(12) 0.073(5) Uani 1 1 d . . . . .
H23 H 0.294176 0.580253 0.211041 0.088 Uiso 1 1 calc R . . . .
C13 C 0.3279(9) 0.299(2) 0.4369(12) 0.093(6) Uani 1 1 d . . . . .
H13 H 0.289951 0.267503 0.438058 0.111 Uiso 1 1 calc R . . . .
C7 C 0.4306(6) 0.7714(14) 0.3367(9) 0.051(3) Uani 1 1 d . . . . .
N6 N 0.2899(6) 0.5987(12) 0.5247(8) 0.066(3) Uani 1 1 d . . . . .
C12 C 0.3776(8) 0.2278(15) 0.4498(13) 0.078(5) Uani 1 1 d . . . . .
H12 H 0.373374 0.147214 0.466685 0.094 Uiso 1 1 calc R . . . .
C25 C 0.5306(7) 0.7772(17) 0.3111(15) 0.087(6) Uani 1 1 d . . . . .
H25A H 0.542435 0.718905 0.359308 0.130 Uiso 1 1 calc GR . . . .
H25B H 0.559377 0.842813 0.318920 0.130 Uiso 1 1 calc GR . . . .
H25C H 0.529373 0.738353 0.253423 0.130 Uiso 1 1 calc GR . . . .
C1 C 0.1740(8) 0.7672(18) 0.3718(13) 0.080(5) Uani 1 1 d . . . . .
H1 H 0.145984 0.711718 0.385136 0.095 Uiso 1 1 calc R . . . .
C22 C 0.2231(10) 0.522(2) 0.1137(13) 0.097(6) Uani 1 1 d . . . . .
H22 H 0.239034 0.543196 0.063522 0.116 Uiso 1 1 calc R . . . .
C18 C 0.1621(9) 0.4060(19) 0.3465(14) 0.084(5) Uani 1 1 d . . . . .
C2 C 0.1544(11) 0.889(2) 0.3495(16) 0.112(8) Uani 1 1 d . . . . .
H2 H 0.116283 0.914339 0.355850 0.135 Uiso 1 1 calc R . . . .
C11 C 0.4327(8) 0.2636(18) 0.4402(11) 0.076(5) Uani 1 1 d . . . . .
H11 H 0.464374 0.208358 0.445232 0.092 Uiso 1 1 calc R . . . .
C5 C 0.2681(7) 0.8103(13) 0.3456(12) 0.065(4) Uani 1 1 d . . . . .
C10 C 0.4405(8) 0.3842(15) 0.4229(11) 0.069(4) Uani 1 1 d . . . . .
H10 H 0.478597 0.412666 0.419031 0.083 Uiso 1 1 calc R . . . .
C20 C 0.1488(8) 0.4397(19) 0.1726(17) 0.099(7) Uani 1 1 d . . . . .
H20 H 0.110454 0.405235 0.162351 0.119 Uiso 1 1 calc R . . . .
C24 C 0.4629(11) 0.9513(15) 0.2766(14) 0.103(8) Uani 1 1 d . . . . .
H24A H 0.453942 0.948880 0.211154 0.154 Uiso 1 1 calc GR . . . .
H24B H 0.498524 0.999608 0.297589 0.154 Uiso 1 1 calc GR . . . .
H24C H 0.429489 0.986807 0.297511 0.154 Uiso 1 1 calc GR . . . .
C14 C 0.1807(9) 0.4229(15) 0.5040(15) 0.084(5) Uani 1 1 d . . . . .
H14 H 0.205124 0.450165 0.558140 0.101 Uiso 1 1 calc R . . . .
C17 C 0.1131(9) 0.3299(17) 0.338(2) 0.109(8) Uani 1 1 d . . . . .
H17 H 0.091547 0.300750 0.282204 0.131 Uiso 1 1 calc R . . . .
C16 C 0.1000(12) 0.303(3) 0.417(2) 0.147(12) Uani 1 1 d . . . . .
H16 H 0.068586 0.247948 0.416650 0.176 Uiso 1 1 calc R . . . .
Cl2 Cl 0.3958(2) 0.6517(5) 0.0783(3) 0.0826(14) Uani 1 1 d . . . . .
O4 O 0.4335(7) 0.5783(16) 0.0379(11) 0.134(6) Uani 1 1 d . . . . .
O5 O 0.3372(6) 0.6414(14) 0.0326(11) 0.111(5) Uani 1 1 d . . . . .
O2 O 0.3982(7) 0.6187(15) 0.1711(9) 0.112(5) Uani 1 1 d . . . . .
O3 O 0.4152(7) 0.7748(14) 0.0711(13) 0.126(5) Uani 1 1 d . . . . .
Cl3 Cl 0.3015(3) 0.2188(5) 0.1918(4) 0.0883(14) Uani 1 1 d . . . . .
O7 O 0.3355(7) 0.3158(14) 0.2281(12) 0.132(6) Uani 1 1 d . . . . .
O6 O 0.2760(11) 0.271(2) 0.0927(18) 0.192(9) Uani 1 1 d . . . . .
O8 O 0.2509(7) 0.2068(15) 0.2297(13) 0.127(6) Uani 1 1 d . . . . .
C21 C 0.1699(11) 0.4721(17) 0.1020(12) 0.088(6) Uani 1 1 d . . . . .
H21 H 0.147024 0.459751 0.043482 0.106 Uiso 1 1 calc R . . . .
Cl1 Cl -0.0003(4) 0.1319(7) 0.1791(7) 0.140(3) Uani 1 1 d . . . . .
O13 O 0.0530(13) 0.091(3) 0.214(3) 0.29(2) Uani 1 1 d . . . . .
O12 O -0.020(3) 0.166(9) 0.242(4) 0.60(7) Uani 1 1 d . . . . .
O9 O 0.3365(13) 0.119(2) 0.198(3) 0.36(3) Uani 1 1 d . . . . .
C15 C 0.1314(11) 0.353(2) 0.5083(17) 0.112(8) Uani 1 1 d . . . . .
H15 H 0.118530 0.338146 0.562145 0.134 Uiso 1 1 calc R . . . .
O10 O -0.037(2) 0.075(3) 0.157(5) 0.47(5) Uani 1 1 d . . . . .
O11 O 0.005(2) 0.245(3) 0.121(5) 0.46(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N3 2.134(14) . ?
Ru1 N4 2.096(14) . ?
Ru1 N2 1.955(13) . ?
Ru1 N5 2.128(12) . ?
Ru1 N1 2.119(15) . ?
Ru1 N6 1.720(12) . ?
N3 C9 1.39(2) . ?
N3 C13 1.34(2) . ?
N4 C18 1.36(2) . ?
N4 C14 1.35(2) . ?
N2 C6 1.40(2) . ?
N2 C8 1.32(2) . ?
C9 C8 1.50(3) . ?
C9 C10 1.43(3) . ?
N5 C19 1.343(18) . ?
N5 C23 1.33(2) . ?
C3 C4 1.40(2) . ?
C3 C2 1.37(3) . ?
O1 N6 1.168(16) . ?
C4 C5 1.32(2) . ?
C6 N7 1.28(2) . ?
C6 C5 1.49(2) . ?
C8 N8 1.29(2) . ?
N7 C7 1.342(18) . ?
N8 C7 1.443(19) . ?
N1 C1 1.279(19) . ?
N1 C5 1.40(2) . ?
N9 C7 1.237(17) . ?
N9 C25 1.392(18) . ?
N9 C24 1.51(2) . ?
C19 C18 1.48(3) . ?
C19 C20 1.41(3) . ?
C23 C22 1.40(2) . ?
C13 C12 1.35(2) . ?
C12 C11 1.34(2) . ?
C1 C2 1.42(3) . ?
C22 C21 1.30(3) . ?
C18 C17 1.37(3) . ?
C11 C10 1.37(2) . ?
C20 C21 1.30(3) . ?
C14 C15 1.36(3) . ?
C17 C16 1.32(4) . ?
C16 C15 1.51(3) . ?
Cl2 O4 1.399(13) . ?
Cl2 O5 1.364(14) . ?
Cl2 O2 1.429(13) . ?
Cl2 O3 1.430(15) . ?
Cl3 O7 1.358(13) . ?
Cl3 O6 1.58(3) . ?
Cl3 O8 1.387(14) . ?
Cl3 O9 1.34(3) . ?
Cl1 O13 1.29(2) . ?
Cl1 O12 1.18(3) . ?
Cl1 O10 1.04(3) . ?
Cl1 O11 1.54(4) . ?
O12 O10 1.60(6) . ?

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
N4 Ru1 N3 98.7(5) . . ?
N4 Ru1 N5 78.0(6) . . ?
N4 Ru1 N1 100.4(5) . . ?
N2 Ru1 N3 79.0(5) . . ?
N2 Ru1 N4 168.1(6) . . ?
N2 Ru1 N5 90.4(5) . . ?
N2 Ru1 N1 80.5(5) . . ?
N5 Ru1 N3 90.4(4) . . ?
N1 Ru1 N3 159.0(5) . . ?
N1 Ru1 N5 85.0(5) . . ?
N6 Ru1 N3 94.3(6) . . ?
N6 Ru1 N4 95.1(6) . . ?
N6 Ru1 N2 96.6(6) . . ?
N6 Ru1 N5 172.2(5) . . ?
N6 Ru1 N1 92.7(6) . . ?
C9 N3 Ru1 109.0(14) . . ?
C13 N3 Ru1 127.2(12) . . ?
C13 N3 C9 123.8(18) . . ?
C18 N4 Ru1 116.7(13) . . ?
C14 N4 Ru1 125.3(14) . . ?
C14 N4 C18 117.8(17) . . ?
C6 N2 Ru1 120.7(11) . . ?
C8 N2 Ru1 122.7(12) . . ?
C8 N2 C6 116.4(15) . . ?
N3 C9 C8 117.9(18) . . ?
N3 C9 C10 116(2) . . ?
C10 C9 C8 126.2(16) . . ?
C19 N5 Ru1 112.6(10) . . ?
C23 N5 Ru1 125.0(11) . . ?
C23 N5 C19 121.8(15) . . ?
C2 C3 C4 115(2) . . ?
C5 C4 C3 124(2) . . ?
N2 C6 C5 109.9(15) . . ?
N7 C6 N2 119.4(15) . . ?
N7 C6 C5 130.7(17) . . ?
N2 C8 C9 110.3(16) . . ?
N8 C8 N2 129.1(17) . . ?
N8 C8 C9 120.4(17) . . ?
C6 N7 C7 122.1(14) . . ?
C8 N8 C7 112.2(14) . . ?
C1 N1 Ru1 131.9(12) . . ?
C1 N1 C5 117.8(15) . . ?
C5 N1 Ru1 110.3(10) . . ?
C7 N9 C25 129.0(17) . . ?
C7 N9 C24 117.0(14) . . ?
C25 N9 C24 113.8(15) . . ?
N5 C19 C18 118.1(16) . . ?
N5 C19 C20 114.6(18) . . ?
C20 C19 C18 127.2(17) . . ?
N5 C23 C22 119.8(17) . . ?
N3 C13 C12 116.6(18) . . ?
N7 C7 N8 120.5(12) . . ?
N9 C7 N7 122.2(15) . . ?
N9 C7 N8 116.9(14) . . ?
O1 N6 Ru1 171.4(13) . . ?
C11 C12 C13 125.4(18) . . ?
N1 C1 C2 123.7(19) . . ?
C21 C22 C23 119.7(19) . . ?
N4 C18 C19 112.6(17) . . ?
N4 C18 C17 128(2) . . ?
C17 C18 C19 120(2) . . ?
C3 C2 C1 119(2) . . ?
C12 C11 C10 117.6(16) . . ?
C4 C5 C6 121.6(17) . . ?
C4 C5 N1 119.8(16) . . ?
N1 C5 C6 118.6(14) . . ?
C11 C10 C9 120.6(19) . . ?
C21 C20 C19 124.4(19) . . ?
N4 C14 C15 123(2) . . ?
C16 C17 C18 112(3) . . ?
C17 C16 C15 126(2) . . ?
O4 Cl2 O2 112.0(11) . . ?
O4 Cl2 O3 106.6(11) . . ?
O5 Cl2 O4 110.6(11) . . ?
O5 Cl2 O2 107.6(9) . . ?
O5 Cl2 O3 108.7(9) . . ?
O2 Cl2 O3 111.3(10) . . ?
O7 Cl3 O6 99.0(13) . . ?
O7 Cl3 O8 110.8(11) . . ?
O8 Cl3 O6 104.5(12) . . ?
O9 Cl3 O7 109.5(15) . . ?
O9 Cl3 O6 117(2) . . ?
O9 Cl3 O8 114.9(13) . . ?
C20 C21 C22 119.5(19) . . ?
O13 Cl1 O11 109(3) . . ?
O12 Cl1 O13 105(5) . . ?
O12 Cl1 O11 106(5) . . ?
O10 Cl1 O13 122(3) . . ?
O10 Cl1 O12 93(4) . . ?
O10 Cl1 O11 117(5) . . ?
Cl1 O12 O10 40.3(19) . . ?
C14 C15 C16 113.4(19) . . ?
Cl1 O10 O12 47(2) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.586 0.000 232.4 68.5 ?
2 0.000 -0.073 0.500 232.4 68.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.033
_oxdiff_exptl_absorpt_empirical_full_min 0.744
# start Validation Reply Form
_vrf_SHFSU01_exp_9826            
;
PROBLEM: The absolute value of parameter shift to su ratio > 0.20
RESPONSE: 'The data quality is not good. Despite 100 cycles are given 
the absolute value of parameter shift to su ratio is not converging'
;
_vrf_PLAT080_exp_9826            
;
PROBLEM: Maximum Shift/Error ............................       1.12 Why ? 
RESPONSE: Despite 100 cycles are given 
the absolute value of parameter shift to su ratio is not converging.
it could be due to data quality issue
;
_vrf_PLAT084_exp_9826            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.48 Report
RESPONSE: The data quality is not good
;
_vrf_PLAT026_exp_9826            
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        36% Check 
RESPONSE: ...
;
_vrf_PLAT082_exp_9826            
;
PROBLEM: High R1 Value ..................................       0.17 Report
RESPONSE: It is due to disorder
;
_vrf_PLAT234_exp_9826            
;
PROBLEM: Large Hirshfeld Difference C9       --C10      .       0.30 Ang.  
RESPONSE: ...
;
_vrf_PLAT260_exp_9826            
;
PROBLEM: Large Average Ueq of Residue Including       Cl1      0.394 Check 
RESPONSE: ...
;
_vrf_PLAT342_exp_9826            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03053 Ang.  
RESPONSE: ...
;
# 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_exp_9452
_database_code_depnum_ccdc_archive 'CCDC 2006983'
loop_
_audit_author_name
_audit_author_address
'Somnath Maji'
;Assistant Professor
India
;
_audit_update_record             
;
2020-10-05 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2020-01-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         
'1.14(C25 H22 N9 O2 Ru), 1.14(Cl O4), 1.14(H2 O)'
_chemical_formula_sum            'C28.571 H27.429 Cl1.143 N10.286 O8 Ru1.143'
_chemical_formula_weight         798.91
_chemical_oxdiff_formula         C25H22ClN9O6Ru
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru 0.07491 3.26787 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2
5 -x,-y,-z
6 -x-1/2,y-1/2,z
7 x,-y-1/2,z-1/2
8 x-1/2,y,-z-1/2

_symmetry_Int_Tables_number      61
_cell_length_a                   16.07395(18)
_cell_length_b                   16.71663(17)
_cell_length_c                   20.7947(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5587.59(10)
_cell_formula_units_Z            7
_cell_measurement_reflns_used    9677
_cell_measurement_temperature    290
_cell_measurement_theta_max      69.6980
_cell_measurement_theta_min      4.2530
_exptl_absorpt_coefficient_mu    5.969
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull reddish black'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.6618
_exptl_crystal_description       cube
_exptl_crystal_F_000             2844.2798
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19322
_diffrn_reflns_theta_full        69.9951
_diffrn_reflns_theta_max         70.00
_diffrn_reflns_theta_min         4.25
_diffrn_ambient_temperature      290
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9947
_diffrn_measured_fraction_theta_max 0.9947
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -18.00   8.00   1.00    1.88    --    0.00 -57.00-120.00   26
  2  ω    -40.00   0.00   1.00    1.88    --    0.00 116.00 -58.00   40
  3  ω    -58.00 -23.00   1.00    1.88    --    0.00 -57.00-120.00   35
  4  ω     24.00 109.00   1.00    7.50    --   54.00-125.00-150.00   85
  5  ω      0.00  27.00   1.00    7.50    --   54.00 -57.00-150.00   27
  6  ω     50.00 117.00   1.00    7.50    --   54.00  38.00  60.00   67
  7  ω     68.00 100.00   1.00    7.50    --   54.00 164.00  90.00   32
  8  ω     75.00 112.00   1.00    7.50    --  108.00-111.00 -90.00   37
  9  ω     82.00 111.00   1.00    7.50    --  108.00-111.00  30.00   29
 10  ω    134.00 175.00   1.00    7.50    --  108.00  63.00  90.00   41
 11  ω    146.00 175.00   1.00    7.50    --  108.00  50.00-150.00   29
 12  ω     56.00  89.00   1.00    7.50    --  108.00 -38.00 -30.00   33
 13  ω     44.00  95.00   1.00    7.50    --  108.00 -77.00   0.00   51
 14  ω    114.00 139.00   1.00    7.50    --  108.00 -77.00   0.00   25
 15  ω    153.00 178.00   1.00    7.50    --  108.00  50.00-120.00   25
 16  ω     37.00  63.00   1.00    7.50    --  108.00-111.00  30.00   26
 17  ω     98.00 129.00   1.00    7.50    --  108.00  50.00-120.00   31
 18  ω    150.00 175.00   1.00    7.50    --  108.00  63.00 150.00   25
 19  ω    104.00 133.00   1.00    7.50    --  108.00  63.00 150.00   29
 20  ω    118.00 150.00   1.00    7.50    --  108.00 178.00 -60.00   32
 21  ω     46.00  72.00   1.00    7.50    --  108.00 -63.00 -30.00   26
 22  ω     48.00  73.00   1.00    7.50    --  108.00 -63.00  60.00   25
 23  ω     95.00 127.00   1.00    7.50    --  108.00 -63.00  60.00   32
 24  ω     92.00 117.00   1.00    7.50    --  108.00  25.00-180.00   25
 25  ω     57.00 101.00   1.00    7.50    --  108.00 178.00 -60.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0198065000
_diffrn_orient_matrix_UB_12      -0.0665306000
_diffrn_orient_matrix_UB_13      -0.0489642000
_diffrn_orient_matrix_UB_21      -0.0925978000
_diffrn_orient_matrix_UB_22      0.0040019000
_diffrn_orient_matrix_UB_23      0.0189086000
_diffrn_orient_matrix_UB_31      -0.0148988000
_diffrn_orient_matrix_UB_32      0.0636477000
_diffrn_orient_matrix_UB_33      -0.0522636000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              19
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4756
_reflns_number_total             5265
_reflns_odcompleteness_completeness 92.52
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.6264
_refine_diff_density_min         -1.0760
_refine_diff_density_rms         0.0855
_refine_ls_d_res_high            0.8204
_refine_ls_d_res_low             10.3974
_refine_ls_goodness_of_fit_ref   1.0490
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    43
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.0490
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0661P)²+4.1287P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1037
_refine_ls_wR_factor_ref         0.1078
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O5aa(H5aa,H5ab)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C22(H22), C2(H2), C3(H3), C10(H10), C4(H4), C11(H11), C12(H12),
 C16(H16), C20(H20), C14(H14), C23(H23), C15(H15), C13(H13), C21(H21), C17(H17)
2.c Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C25(H25a,H25b,H25c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Ru1 Ru 0.712622(13) 0.675813(12) 0.557168(10) 0.03306(10) Uani 1.000000 .
Cl Cl 0.88915(9) 0.67307(8) 0.31156(6) 0.0853(3) Uani 1.000000 .
N2 N 0.73642(15) 0.59861(14) 0.48814(11) 0.0359(5) Uani 1.000000 .
N5 N 0.78712(14) 0.77017(14) 0.52627(12) 0.0380(5) Uani 1.000000 .
O1 O 0.65555(17) 0.56443(15) 0.65194(12) 0.0610(6) Uani 1.000000 .
N4 N 0.69286(16) 0.76025(14) 0.62848(11) 0.0393(5) Uani 1.000000 .
N7 N 0.81121(17) 0.48697(16) 0.45231(12) 0.0413(5) Uani 1.000000 .
N1 N 0.81616(15) 0.61374(14) 0.59339(11) 0.0374(5) Uani 1.000000 .
C19 C 0.79393(19) 0.83230(18) 0.56813(17) 0.0409(7) Uani 1.000000 .
C9 C 0.61918(18) 0.65392(17) 0.43819(13) 0.0360(6) Uani 1.000000 .
O2 O 0.57256(16) 0.56992(16) 0.57228(15) 0.0677(7) Uani 1.000000 .
C8 C 0.68491(18) 0.59224(17) 0.43721(12) 0.0351(6) Uani 1.000000 .
N8 N 0.69265(15) 0.53767(14) 0.39259(11) 0.0390(5) Uani 1.000000 .
C6 C 0.79709(17) 0.54378(17) 0.49363(14) 0.0367(6) Uani 1.000000 .
N9 N 0.76811(18) 0.42923(15) 0.35710(13) 0.0473(6) Uani 1.000000 .
N3 N 0.62042(14) 0.70357(14) 0.49083(11) 0.0363(5) Uani 1.000000 .
N6 N 0.63713(16) 0.59362(14) 0.59822(12) 0.0425(5) Uani 1.000000 .
C1 C 0.85537(19) 0.6244(2) 0.65028(14) 0.0443(7) Uani 1.000000 .
H1 H 0.83678(19) 0.6646(2) 0.67771(14) 0.0531(8) Uiso 1.000000 R
C22 C 0.8819(2) 0.8367(2) 0.45556(19) 0.0569(9) Uani 1.000000 .
H22 H 0.9100(2) 0.8378(2) 0.41650(19) 0.0683(10) Uiso 1.000000 R
C5 C 0.84435(19) 0.55375(18) 0.55470(13) 0.0380(6) Uani 1.000000 .
C18 C 0.7409(2) 0.82681(16) 0.62554(15) 0.0404(6) Uani 1.000000 .
C2 C 0.9223(2) 0.5777(2) 0.66919(15) 0.0540(8) Uani 1.000000 .
H2 H 0.9486(2) 0.5872(2) 0.70827(15) 0.0648(10) Uiso 1.000000 R
C3 C 0.9493(2) 0.5171(2) 0.62952(18) 0.0576(9) Uani 1.000000 .
H3 H 0.9933(2) 0.4845(2) 0.64188(18) 0.0691(10) Uiso 1.000000 R
C10 C 0.56085(19) 0.66155(18) 0.39015(15) 0.0425(6) Uani 1.000000 .
H10 H 0.56005(19) 0.62586(18) 0.35585(15) 0.0510(8) Uiso 1.000000 R
C4 C 0.9101(2) 0.5054(2) 0.57103(17) 0.0492(7) Uani 1.000000 .
H4 H 0.9281(2) 0.4654(2) 0.54320(17) 0.0590(9) Uiso 1.000000 R
C7 C 0.75740(19) 0.48580(17) 0.40061(13) 0.0389(6) Uani 1.000000 .
C24 C 0.7139(2) 0.4209(2) 0.30136(17) 0.0596(10) Uani 1.000000 .
H24a H 0.6665(10) 0.4553(14) 0.3062(7) 0.0894(15) Uiso 1.000000 GR
H24b H 0.7439(6) 0.4355(17) 0.2632(2) 0.0894(15) Uiso 1.000000 GR
H24c H 0.6956(15) 0.3664(5) 0.2979(8) 0.0894(15) Uiso 1.000000 GR
C11 C 0.50334(19) 0.7231(2) 0.39358(16) 0.0491(7) Uani 1.000000 .
H11 H 0.46444(19) 0.7304(2) 0.36100(16) 0.0589(9) Uiso 1.000000 R
C12 C 0.5048(2) 0.7731(2) 0.44591(16) 0.0494(8) Uani 1.000000 .
H12 H 0.4667(2) 0.8148(2) 0.44908(16) 0.0593(9) Uiso 1.000000 R
C16 C 0.6820(3) 0.8759(2) 0.72309(19) 0.0720(11) Uani 1.000000 .
H16 H 0.6792(3) 0.9140(2) 0.75560(19) 0.0865(14) Uiso 1.000000 R
C20 C 0.8469(2) 0.8960(2) 0.55566(17) 0.0502(8) Uani 1.000000 .
H20 H 0.8527(2) 0.9372(2) 0.58546(17) 0.0602(9) Uiso 1.000000 R
O3aa O 0.8082(3) 0.6981(4) 0.3304(2) 0.1366(19) Uani 1.000000 .
C14 C 0.6381(2) 0.7532(2) 0.67727(17) 0.0551(8) Uani 1.000000 .
H14 H 0.6038(2) 0.7085(2) 0.67879(17) 0.0661(10) Uiso 1.000000 R
C23 C 0.8303(2) 0.7735(2) 0.47087(16) 0.0479(7) Uani 1.000000 .
H23 H 0.8252(2) 0.7315(2) 0.44177(16) 0.0575(8) Uiso 1.000000 R
C15 C 0.6312(3) 0.8097(2) 0.72461(19) 0.0673(11) Uani 1.000000 .
H15 H 0.5925(3) 0.8034(2) 0.75750(19) 0.0807(13) Uiso 1.000000 R
C13 C 0.56295(18) 0.76145(17) 0.49383(16) 0.0439(6) Uani 1.000000 .
H13 H 0.56220(18) 0.79499(17) 0.52951(16) 0.0527(8) Uiso 1.000000 R
C25 C 0.8364(3) 0.3728(2) 0.3609(2) 0.0680(11) Uani 1.000000 .
H25a H 0.8812(9) 0.3960(8) 0.3851(14) 0.1020(16) Uiso 1.000000 GR
H25b H 0.8179(6) 0.3248(8) 0.3818(15) 0.1020(16) Uiso 1.000000 GR
H25c H 0.8554(14) 0.3602(16) 0.3183(2) 0.1020(16) Uiso 1.000000 GR
O5aa O 0.5009(3) 0.4889(3) 0.7055(2) 0.1125(13) Uani 1.000000 .
H5aa H 0.516(4) 0.511(5) 0.6704(17) 0.169(2) Uiso 1.000000 G
H5ab H 0.540(3) 0.500(5) 0.732(2) 0.169(2) Uiso 1.000000 G
C21 C 0.8908(2) 0.8979(2) 0.49900(19) 0.0575(9) Uani 1.000000 .
H21 H 0.9264(2) 0.9404(2) 0.49013(19) 0.0690(10) Uiso 1.000000 R
C17 C 0.7371(3) 0.8850(2) 0.67273(18) 0.0601(9) Uani 1.000000 .
H17 H 0.7712(3) 0.9298(2) 0.67054(18) 0.0721(11) Uiso 1.000000 R
O0aa O 0.9455(3) 0.6756(3) 0.3631(3) 0.145(2) Uani 1.000000 .
O3 O 0.8836(4) 0.5904(3) 0.2949(4) 0.193(3) Uani 1.000000 .
O O 0.9137(4) 0.7158(6) 0.2624(4) 0.251(5) Uani 1.000000 .


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 N2 1.968(2) . ?
Ru1 N5 2.082(2) . ?
Ru1 N4 2.072(2) . ?
Ru1 N1 2.101(2) . ?
Ru1 N3 2.077(2) . ?
Ru1 N6 2.022(2) . ?
Cl O3aa 1.422(5) . ?
Cl O0aa 1.405(5) . ?
Cl O3 1.427(5) . ?
Cl O 1.308(6) . ?
N2 C8 1.349(3) . ?
N2 C6 1.343(4) . ?
N5 C19 1.359(4) . ?
N5 C23 1.346(4) . ?
O1 N6 1.255(3) . ?
N4 C18 1.356(4) . ?
N4 C14 1.349(4) . ?
N7 C6 1.301(4) . ?
N7 C7 1.380(4) . ?
N1 C1 1.352(4) . ?
N1 C5 1.363(4) . ?
C19 C18 1.469(5) . ?
C19 C20 1.389(5) . ?
C9 C8 1.476(4) . ?
C9 N3 1.374(4) . ?
C9 C10 1.376(4) . ?
O2 N6 1.235(4) . ?
C8 N8 1.307(4) . ?
N8 C7 1.365(4) . ?
C6 C5 1.489(4) . ?
N9 C7 1.320(4) . ?
N9 C24 1.457(4) . ?
N9 C25 1.449(4) . ?
N3 C13 1.339(4) . ?
C1 C2 1.386(5) . ?
C22 C23 1.380(5) . ?
C22 C21 1.373(6) . ?
C5 C4 1.373(4) . ?
C18 C17 1.383(4) . ?
C2 C3 1.376(5) . ?
C3 C4 1.383(5) . ?
C10 C11 1.385(4) . ?
C11 C12 1.373(5) . ?
C12 C13 1.380(5) . ?
C16 C15 1.375(6) . ?
C16 C17 1.380(6) . ?
C20 C21 1.373(5) . ?
C14 C15 1.369(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Ru1 N2 99.21(10) . . ?
N4 Ru1 N2 177.12(10) . . ?
N4 Ru1 N5 78.05(10) . . ?
N1 Ru1 N2 77.51(9) . . ?
N1 Ru1 N5 91.67(9) . . ?
N1 Ru1 N4 101.61(9) . . ?
N3 Ru1 N2 78.51(9) . . ?
N3 Ru1 N5 92.08(9) . . ?
N3 Ru1 N4 102.34(9) . . ?
N3 Ru1 N1 156.02(9) . . ?
N6 Ru1 N2 88.79(10) . . ?
N6 Ru1 N5 171.97(10) . . ?
N6 Ru1 N4 93.94(10) . . ?
N6 Ru1 N1 89.34(9) . . ?
N6 Ru1 N3 90.23(10) . . ?
O0aa Cl O3aa 111.8(3) . . ?
O3 Cl O3aa 107.1(4) . . ?
O3 Cl O0aa 104.8(4) . . ?
O Cl O3aa 109.3(4) . . ?
O Cl O0aa 112.7(5) . . ?
O Cl O3 111.0(6) . . ?
C8 N2 Ru1 120.35(19) . . ?
C6 N2 Ru1 121.78(18) . . ?
C6 N2 C8 117.3(2) . . ?
C19 N5 Ru1 115.3(2) . . ?
C23 N5 Ru1 126.3(2) . . ?
C23 N5 C19 118.4(3) . . ?
C18 N4 Ru1 116.1(2) . . ?
C14 N4 Ru1 125.4(2) . . ?
C14 N4 C18 118.5(3) . . ?
C7 N7 C6 114.6(2) . . ?
C1 N1 Ru1 128.1(2) . . ?
C5 N1 Ru1 114.52(18) . . ?
C5 N1 C1 117.3(3) . . ?
C18 C19 N5 115.2(3) . . ?
C20 C19 N5 121.1(3) . . ?
C20 C19 C18 123.7(3) . . ?
N3 C9 C8 115.0(2) . . ?
C10 C9 C8 122.8(3) . . ?
C10 C9 N3 122.2(3) . . ?
C9 C8 N2 111.9(2) . . ?
N8 C8 N2 123.7(3) . . ?
N8 C8 C9 124.4(3) . . ?
C7 N8 C8 115.4(2) . . ?
N7 C6 N2 124.7(3) . . ?
C5 C6 N2 111.5(2) . . ?
C5 C6 N7 123.8(3) . . ?
C24 N9 C7 122.4(3) . . ?
C25 N9 C7 121.9(3) . . ?
C25 N9 C24 115.7(3) . . ?
C9 N3 Ru1 113.86(18) . . ?
C13 N3 Ru1 128.5(2) . . ?
C13 N3 C9 117.6(3) . . ?
O1 N6 Ru1 119.9(2) . . ?
O2 N6 Ru1 122.5(2) . . ?
O2 N6 O1 117.5(3) . . ?
C2 C1 N1 122.4(3) . . ?
C21 C22 C23 118.8(3) . . ?
C6 C5 N1 114.6(2) . . ?
C4 C5 N1 122.9(3) . . ?
C4 C5 C6 122.5(3) . . ?
C19 C18 N4 114.7(2) . . ?
C17 C18 N4 121.3(3) . . ?
C17 C18 C19 124.0(3) . . ?
C3 C2 C1 119.3(3) . . ?
C4 C3 C2 119.2(3) . . ?
C11 C10 C9 119.1(3) . . ?
C3 C4 C5 119.0(3) . . ?
N8 C7 N7 124.3(2) . . ?
N9 C7 N7 117.5(3) . . ?
N9 C7 N8 118.1(3) . . ?
C12 C11 C10 118.8(3) . . ?
C13 C12 C11 119.8(3) . . ?
C17 C16 C15 119.2(3) . . ?
C21 C20 C19 119.5(3) . . ?
C15 C14 N4 122.3(3) . . ?
C22 C23 N5 122.6(3) . . ?
C14 C15 C16 119.4(4) . . ?
C12 C13 N3 122.4(3) . . ?
C20 C21 C22 119.6(3) . . ?
C16 C17 C18 119.3(3) . . ?

_olex2_date_sample_data_collection 2019-02-01
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.527
_oxdiff_exptl_absorpt_empirical_full_min 0.795
