# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_aks-nsh-1b1
_database_code_depnum_ccdc_archive 'CCDC 2177433'
loop_
_audit_author_name
_audit_author_address
'Amrendra Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2022-09-04 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2022-09-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H17 Cl3 N3 O Ru, C H4 O'
_chemical_formula_sum            'C13 H21 Cl3 N3 O2 Ru'
_chemical_formula_weight         458.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C64 H88 Cl12 N4 O4 Ru4 '
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                   10.9711(2)
_cell_length_b                   11.9322(2)
_cell_length_c                   14.5760(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.992(2)
_cell_angle_gamma                90
_cell_volume                     1884.68(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16799
_cell_measurement_temperature    300
_cell_measurement_theta_max      27.1100
_cell_measurement_theta_min      1.9090
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             924
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.1142
0 -1 0 0.1751
0 0 -1 0.1793
0 0 1 0.1184
1 0 0 0.0704
-1 0 0 0.0835
1 -1 0 0.1517
-1 1 0 0.0848
1 -1 -1 0.2006
-1 1 1 0.0781
0 1 -1 0.1333
0 -1 1 0.1333
0 -1 -1 0.2034
0 1 1 0.0614
1 1 -1 0.1099
-1 -1 1 0.1553
-1 0 -1 0.1588
1 0 1 0.0513

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0034 1.0015 0.0002 -0.0142 -0.0532 0.0226
0.0034 -1.0015 -0.0002 0.0142 0.0532 -0.0226
0.0011 -0.0011 -1.0008 0.0035 0.0185 0.0456
-0.0011 0.0011 1.0008 -0.0035 -0.0185 -0.0456
1.0003 0.0020 0.0013 0.0620 -0.0197 -0.0078
-1.0003 -0.0020 -0.0013 -0.0620 0.0197 0.0078
1.0038 -0.9994 0.0010 0.0762 0.0335 -0.0304
-1.0038 0.9994 -0.0010 -0.0762 -0.0335 0.0304
1.0048 -1.0006 -0.9998 0.0797 0.0520 0.0152
-1.0048 1.0006 0.9998 -0.0797 -0.0520 -0.0152
-0.0023 1.0003 -1.0006 -0.0107 -0.0347 0.0682
0.0023 -1.0003 1.0006 0.0107 0.0347 -0.0682
0.0045 -1.0026 -1.0011 0.0177 0.0717 0.0229
-0.0045 1.0026 1.0011 -0.0177 -0.0717 -0.0229
0.9980 1.0024 -0.9993 0.0513 -0.0544 0.0604
-0.9980 -1.0024 0.9993 -0.0513 0.0544 -0.0604
-0.9993 -0.0032 -1.0021 -0.0585 0.0382 0.0533
0.9993 0.0032 1.0021 0.0585 -0.0382 -0.0533

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27015
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.879
_diffrn_ambient_temperature      300
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  53.00   0.50    8.55    --   10.55  30.00 -21.00  110
  2  ω     16.00  54.00   0.50    8.55    --  -11.09  30.00 -21.00   76
  3  ω     -5.00  29.00   0.50    8.55    --   10.55  37.00  90.00   68
  4  ω     43.00  74.00   0.50    8.55    --   10.55  37.00  90.00   62
  5  ω    -23.00   4.00   0.50    8.55    --   10.55 -99.00  60.00   54
  6  ω     10.00  44.00   0.50    8.55    --   10.55 -99.00  60.00   68
  7  ω     21.00  60.00   0.50    8.55    --   10.55-125.00  30.00   78
  8  ω     13.00  39.00   0.50    8.55    --   10.55-125.00 -60.00   52
  9  ω     12.00  61.00   0.50    8.55    --   10.55-125.00-150.00   98
 10  ω     14.00  58.00   0.50    8.55    --   10.55-125.00-180.00   88
 11  ω     -4.00  25.00   0.50    8.55    --   10.55 -57.00-180.00   58
 12  ω    -23.00  13.00   0.50    8.55    --  -11.09 -99.00-120.00   72
 13  ω    -17.00  13.00   0.50    8.55    --  -11.09 -99.00 -60.00   60
 14  ω    -18.00   8.00   0.50    8.55    --  -11.09 -99.00  60.00   52
 15  ω     12.00  48.00   0.50    8.55    --   10.55-125.00 120.00   72
 16  ω    -53.00 -22.00   0.50    8.55    --   10.55 -19.00 150.00   62
 17  ω    -58.00  14.00   0.50    8.55    --   10.55 -30.00 178.00  144
 18  ω    -23.00  24.00   0.50    8.55    --  -11.09 -99.00-180.00   94
 19  ω    -52.00 -14.00   0.50    8.55    --   10.55 -57.00-180.00   76
 20  ω    -59.00 -12.00   0.50    8.55    --   10.55 -19.00 -90.00   94
 21  ω    -62.00   4.00   0.50    8.55    --   10.55 -19.00 -60.00  132
 22  ω    -79.00  -1.00   0.50    8.55    --  -11.09 -30.00 178.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0619955000
_diffrn_orient_matrix_UB_12      -0.0139715000
_diffrn_orient_matrix_UB_13      -0.0033862000
_diffrn_orient_matrix_UB_21      -0.0195324000
_diffrn_orient_matrix_UB_22      -0.0531810000
_diffrn_orient_matrix_UB_23      -0.0184299000
_diffrn_orient_matrix_UB_31      -0.0077668000
_diffrn_orient_matrix_UB_32      0.0225757000
_diffrn_orient_matrix_UB_33      -0.0455639000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3258
_reflns_number_total             3713
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.074
_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)+(0.0500P)²+0.3459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0868
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C8(H8), C2(H2), C7(H7), C6(H6)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C1S(H1SA,H1SB,H1SC), C10(H10A,H10B,
 H10C)
2.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O1S(H1S)
;
_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 0.72745(2) 0.63723(2) 0.34030(2) 0.03359(10) Uani 1 1 d . . . . .
Cl2 Cl 0.86391(6) 0.76625(5) 0.42280(5) 0.04728(18) Uani 1 1 d . . . . .
Cl3 Cl 0.70764(7) 0.75138(6) 0.20740(5) 0.05031(19) Uani 1 1 d . . . . .
Cl1 Cl 0.58161(7) 0.50924(6) 0.26802(5) 0.05068(19) Uani 1 1 d . . . . .
O1 O 0.56485(17) 0.72888(16) 0.37665(13) 0.0486(5) Uani 1 1 d . . . . .
H1 H 0.508517 0.728806 0.332457 0.073 Uiso 1 1 calc R U . . .
N2 N 0.89385(19) 0.45725(17) 0.39255(14) 0.0354(5) Uani 1 1 d . . . . .
N1 N 0.74214(19) 0.53901(17) 0.45885(14) 0.0364(5) Uani 1 1 d . . . . .
N3 N 0.9312(2) 0.50529(18) 0.25722(14) 0.0404(5) Uani 1 1 d . . . . .
O1S O 0.6364(3) 0.25081(19) 0.26556(18) 0.0749(7) Uani 1 1 d . . . . .
H1S H 0.625076 0.318704 0.266477 0.112 Uiso 1 1 calc R U . . .
C4 C 0.8274(2) 0.4574(2) 0.46661(16) 0.0350(5) Uani 1 1 d . . . . .
C1 C 0.8607(2) 0.5330(2) 0.32133(17) 0.0352(5) Uani 1 1 d . . . . .
C5 C 0.8438(3) 0.3810(2) 0.53856(19) 0.0436(7) Uani 1 1 d . . . . .
H5 H 0.904112 0.325761 0.542001 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9841(3) 0.3842(2) 0.3713(2) 0.0443(7) Uani 1 1 d . . . . .
H3 H 1.021347 0.326165 0.408078 0.053 Uiso 1 1 calc R U . . .
C8 C 0.6696(3) 0.5466(2) 0.52523(19) 0.0470(7) Uani 1 1 d . . . . .
H8 H 0.610616 0.603068 0.521150 0.056 Uiso 1 1 calc R U . . .
C9 C 0.9198(3) 0.5544(3) 0.16333(19) 0.0516(7) Uani 1 1 d . . . . .
H9 H 0.878869 0.627257 0.164424 0.062 Uiso 1 1 calc R U . . .
C2 C 1.0065(3) 0.4142(2) 0.2873(2) 0.0468(7) Uani 1 1 d . . . . .
H2 H 1.062651 0.380222 0.254485 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6804(3) 0.4733(3) 0.5987(2) 0.0553(8) Uani 1 1 d . . . . .
H7 H 0.629366 0.480267 0.643645 0.066 Uiso 1 1 calc R U . . .
C6 C 0.7678(3) 0.3893(2) 0.6052(2) 0.0521(7) Uani 1 1 d . . . . .
H6 H 0.775306 0.338507 0.654182 0.062 Uiso 1 1 calc R U . . .
C11 C 1.0459(3) 0.5736(3) 0.1364(2) 0.0652(9) Uani 1 1 d . . . . .
H11A H 1.095642 0.616482 0.183884 0.098 Uiso 1 1 calc R U . . .
H11B H 1.037191 0.613691 0.078652 0.098 Uiso 1 1 calc R U . . .
H11C H 1.084810 0.502641 0.129530 0.098 Uiso 1 1 calc R U . . .
C12 C 0.5698(4) 0.8356(3) 0.4220(3) 0.0740(11) Uani 1 1 d . . . . .
H12A H 0.607934 0.889366 0.386454 0.111 Uiso 1 1 calc R U . . .
H12B H 0.617277 0.829317 0.482961 0.111 Uiso 1 1 calc R U . . .
H12C H 0.487670 0.859811 0.426969 0.111 Uiso 1 1 calc R U . . .
C1S C 0.6343(4) 0.2055(4) 0.3563(3) 0.0957(13) Uani 1 1 d . . . . .
H1SA H 0.628861 0.125332 0.352498 0.144 Uiso 1 1 calc R U . . .
H1SB H 0.564080 0.234475 0.380447 0.144 Uiso 1 1 calc R U . . .
H1SC H 0.708477 0.226475 0.396631 0.144 Uiso 1 1 calc R U . . .
C10 C 0.8392(4) 0.4800(3) 0.0960(2) 0.0789(11) Uani 1 1 d . . . . .
H10A H 0.875849 0.406982 0.095803 0.118 Uiso 1 1 calc R U . . .
H10B H 0.831127 0.511733 0.034787 0.118 Uiso 1 1 calc R U . . .
H10C H 0.759139 0.473885 0.114314 0.118 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl2 2.3441(7) . ?
Ru1 Cl3 2.3501(7) . ?
Ru1 Cl1 2.3399(7) . ?
Ru1 O1 2.2259(18) . ?
Ru1 N1 2.073(2) . ?
Ru1 C1 1.972(2) . ?
O1 H1 0.8200 . ?
O1 C12 1.432(4) . ?
N2 C4 1.394(3) . ?
N2 C1 1.381(3) . ?
N2 C3 1.391(3) . ?
N1 C4 1.343(3) . ?
N1 C8 1.348(3) . ?
N3 C1 1.344(3) . ?
N3 C9 1.476(3) . ?
N3 C2 1.393(3) . ?
O1S H1S 0.8200 . ?
O1S C1S 1.432(5) . ?
C4 C5 1.380(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.379(4) . ?
C3 H3 0.9300 . ?
C3 C2 1.335(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.373(4) . ?
C9 H9 0.9800 . ?
C9 C11 1.513(4) . ?
C9 C10 1.504(5) . ?
C2 H2 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.380(4) . ?
C6 H6 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Ru1 Cl3 90.66(3) . . ?
Cl1 Ru1 Cl2 175.25(3) . . ?
Cl1 Ru1 Cl3 92.21(3) . . ?
O1 Ru1 Cl2 91.52(5) . . ?
O1 Ru1 Cl3 86.40(5) . . ?
O1 Ru1 Cl1 84.88(5) . . ?
N1 Ru1 Cl2 89.05(6) . . ?
N1 Ru1 Cl3 178.66(6) . . ?
N1 Ru1 Cl1 87.99(6) . . ?
N1 Ru1 O1 92.30(8) . . ?
C1 Ru1 Cl2 93.33(8) . . ?
C1 Ru1 Cl3 103.01(7) . . ?
C1 Ru1 Cl1 89.71(8) . . ?
C1 Ru1 O1 169.35(9) . . ?
C1 Ru1 N1 78.32(9) . . ?
Ru1 O1 H1 110.2 . . ?
C12 O1 Ru1 124.9(2) . . ?
C12 O1 H1 109.5 . . ?
C1 N2 C4 118.3(2) . . ?
C1 N2 C3 110.8(2) . . ?
C3 N2 C4 130.6(2) . . ?
C4 N1 Ru1 116.27(16) . . ?
C4 N1 C8 118.0(2) . . ?
C8 N1 Ru1 125.62(18) . . ?
C1 N3 C9 124.9(2) . . ?
C1 N3 C2 110.5(2) . . ?
C2 N3 C9 124.2(2) . . ?
C1S O1S H1S 109.5 . . ?
N1 C4 N2 112.2(2) . . ?
N1 C4 C5 123.3(2) . . ?
C5 C4 N2 124.5(2) . . ?
N2 C1 Ru1 114.89(17) . . ?
N3 C1 Ru1 140.57(19) . . ?
N3 C1 N2 104.5(2) . . ?
C4 C5 H5 121.1 . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 H5 121.1 . . ?
N2 C3 H3 127.0 . . ?
C2 C3 N2 106.0(2) . . ?
C2 C3 H3 127.0 . . ?
N1 C8 H8 119.1 . . ?
N1 C8 C7 121.9(3) . . ?
C7 C8 H8 119.1 . . ?
N3 C9 H9 108.1 . . ?
N3 C9 C11 110.6(2) . . ?
N3 C9 C10 109.1(3) . . ?
C11 C9 H9 108.1 . . ?
C10 C9 H9 108.1 . . ?
C10 C9 C11 112.8(3) . . ?
N3 C2 H2 125.9 . . ?
C3 C2 N3 108.3(2) . . ?
C3 C2 H2 125.9 . . ?
C8 C7 H7 120.3 . . ?
C8 C7 C6 119.4(3) . . ?
C6 C7 H7 120.3 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O1S C1S H1SA 109.5 . . ?
O1S C1S H1SB 109.5 . . ?
O1S C1S H1SC 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C4 N2 2.0(3) . . . . ?
Ru1 N1 C4 C5 -176.2(2) . . . . ?
Ru1 N1 C8 C7 175.7(2) . . . . ?
N2 C4 C5 C6 -177.6(2) . . . . ?
N2 C3 C2 N3 0.3(3) . . . . ?
N1 C4 C5 C6 0.4(4) . . . . ?
N1 C8 C7 C6 0.0(5) . . . . ?
C4 N2 C1 Ru1 3.4(3) . . . . ?
C4 N2 C1 N3 -173.9(2) . . . . ?
C4 N2 C3 C2 172.7(3) . . . . ?
C4 N1 C8 C7 -0.6(4) . . . . ?
C4 C5 C6 C7 -1.0(4) . . . . ?
C1 N2 C4 N1 -3.5(3) . . . . ?
C1 N2 C4 C5 174.7(2) . . . . ?
C1 N2 C3 C2 -0.2(3) . . . . ?
C1 N3 C9 C11 140.3(3) . . . . ?
C1 N3 C9 C10 -95.0(3) . . . . ?
C1 N3 C2 C3 -0.3(3) . . . . ?
C3 N2 C4 N1 -176.0(3) . . . . ?
C3 N2 C4 C5 2.2(4) . . . . ?
C3 N2 C1 Ru1 177.28(18) . . . . ?
C3 N2 C1 N3 0.0(3) . . . . ?
C8 N1 C4 N2 178.6(2) . . . . ?
C8 N1 C4 C5 0.4(4) . . . . ?
C8 C7 C6 C5 0.8(5) . . . . ?
C9 N3 C1 Ru1 -3.2(5) . . . . ?
C9 N3 C1 N2 172.9(2) . . . . ?
C9 N3 C2 C3 -173.1(3) . . . . ?
C2 N3 C1 Ru1 -175.9(2) . . . . ?
C2 N3 C1 N2 0.2(3) . . . . ?
C2 N3 C9 C11 -47.9(4) . . . . ?
C2 N3 C9 C10 76.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.784
_oxdiff_exptl_absorpt_empirical_full_min 0.497
####################################################################### 
# 
# 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_aks-nsh-1a12-1a
_database_code_depnum_ccdc_archive 'CCDC 2177434'
loop_
_audit_author_name
_audit_author_address
'Amrendra Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-02-11 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H12 Cl3 N4 Ru, 0.75[CH3CN]'
_chemical_formula_sum            'C12.50 H14.25 Cl3 N4.75 Ru'
_chemical_formula_weight         438.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C4 H4 N4 Cl3 Ru '
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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.1527(5)
_cell_length_b                   17.7460(14)
_cell_length_c                   12.1658(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.622(7)
_cell_angle_gamma                90
_cell_volume                     1703.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0750
_cell_measurement_theta_min      2.0680
_shelx_estimated_absorpt_T_max   0.808
_shelx_estimated_absorpt_T_min   0.689
_exptl_absorpt_coefficient_mu    1.390
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             870
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1341
1 -2 -1 0.0768
-1 2 1 0.0962
1 -2 0 0.0760
-1 2 0 0.1149
-1 0 1 0.0933
0 1 -1 0.1517
1 1 0 0.1136
-1 -1 0 0.0822
0 -1 -2 0.1157
0 -1 1 0.1125
1 0 -1 0.0837
0 -2 -1 0.0869
0 2 1 0.1147
-1 0 1 0.0823
0 1 2 0.0978
1 -1 -1 0.0758
-1 1 1 0.0814
0 1 0 0.1436
0 -1 0 0.0888
1 0 0 0.1190
1 0 -1 0.0799

_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.5738 -0.1499 -0.3305 0.0159 -0.0579 0.0024
0.5921 -2.0224 -0.5839 -0.0861 -0.0020 -0.0474
-0.5921 2.0224 0.5839 0.0861 0.0020 0.0474
1.1658 -1.8725 -0.2534 -0.1020 0.0559 -0.0498
-1.1658 1.8725 0.2534 0.1020 -0.0559 0.0498
-1.4029 0.2664 1.0562 0.1087 -0.0574 -0.0299
-0.4552 0.6531 -0.7319 0.0125 -0.0572 0.0422
0.6923 0.9530 -0.0709 -0.0193 0.0587 0.0374
-0.6923 -0.9530 0.0709 0.0193 -0.0587 -0.0374
0.2554 -0.5662 -1.7171 -0.0770 -0.0585 0.0347
0.4552 -0.6531 0.7319 -0.0125 0.0572 -0.0422
1.4029 -0.2664 -1.0562 -0.1087 0.0574 0.0299
0.0183 -2.1723 -0.9143 -0.0702 -0.0600 -0.0450
-0.0183 2.1723 0.9143 0.0702 0.0600 0.0450
-0.8292 0.4163 1.3867 0.0928 0.0005 -0.0323
-0.2554 0.5662 1.7171 0.0770 0.0585 -0.0347
0.7106 -1.2194 -0.9853 -0.0895 -0.0013 -0.0075
-0.7106 1.2194 0.9853 0.0895 0.0013 0.0075
0.1185 0.8030 -0.4014 -0.0034 0.0007 0.0398
-0.1185 -0.8030 0.4014 0.0034 -0.0007 -0.0398
0.5738 0.1499 0.3305 -0.0159 0.0579 -0.0024
0.8292 -0.4163 -1.3867 -0.0928 -0.0005 0.0323

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_unetI/netI     0.0829
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22271
_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         26.010
_diffrn_reflns_theta_min         2.076
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      9.00  77.00   0.50   21.79    --   10.55  37.00 -30.00  136
  2  ω     61.00  87.00   0.50   21.79    --   10.55   6.00  76.00   52
  3  ω     18.00  44.00   0.50   21.79    --  -11.09  37.00  60.00   52
  4  ω     12.00  67.00   0.50   21.79    --  -11.09   6.00  76.00  110
  5  ω    -17.00  23.00   0.50   21.79    --  -11.09 -99.00 -30.00   80
  6  ω     12.00  61.00   0.50   21.79    --   10.55-125.00 -60.00   98
  7  ω     21.00  61.00   0.50   21.79    --   10.55-125.00 -90.00   80
  8  ω     16.00  50.00   0.50   21.79    --   10.55-125.00-180.00   68
  9  ω    -10.00  20.00   0.50   21.79    --  -11.09 -99.00-180.00   60
 10  ω    -17.00  16.00   0.50   21.79    --  -11.09 -99.00-150.00   66
 11  ω    -23.00   2.00   0.50   21.79    --   10.55 -19.00 -90.00   50
 12  ω    -48.00   5.00   0.50   21.79    --  -11.09  -6.00 -99.00  106
 13  ω    -49.00 -24.00   0.50   21.79    --   10.55 -19.00 -90.00   50
 14  ω    -49.00  20.00   0.50   21.79    --   10.55 -37.00-150.00  138
 15  ω     13.00  53.00   0.50   21.79    --   10.55-125.00 -30.00   80
 16  ω     12.00  58.00   0.50   21.79    --   10.55-125.00  30.00   92
 17  ω    -25.00  14.00   0.50   21.79    --  -11.09  37.00  60.00   78
 18  ω    -63.00 -24.00   0.50   21.79    --   10.55  -6.00 -99.00   78
 19  ω    -62.00   3.00   0.50   21.79    --   10.55 -19.00 150.00  130
 20  ω    -87.00 -60.00   0.50   21.79    --  -11.09  -6.00 -99.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0505090000
_diffrn_orient_matrix_UB_12      0.0187938000
_diffrn_orient_matrix_UB_13      0.0311084000
_diffrn_orient_matrix_UB_21      0.0742415000
_diffrn_orient_matrix_UB_22      0.0107414000
_diffrn_orient_matrix_UB_23      0.0415589000
_diffrn_orient_matrix_UB_31      0.0046421000
_diffrn_orient_matrix_UB_32      0.0336093000
_diffrn_orient_matrix_UB_33      -0.0305932000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2130
_reflns_number_total             3327
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         3327
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.049
_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)+(0.0748P)²+0.8725P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1509
_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), C8(H8), C2(H2), C7(H7), C5(H5), C6(H6)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C11(H11A,H11B,H11C)
;
_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 0.20872(6) 0.33311(3) 0.34386(4) 0.0379(2) Uani 1 1 d . . . . .
Cl3 Cl -0.0687(2) 0.27941(11) 0.25660(14) 0.0491(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1056(2) 0.45539(10) 0.29779(15) 0.0537(5) Uani 1 1 d . . . . .
Cl2 Cl 0.3175(2) 0.21299(11) 0.39040(15) 0.0556(5) Uani 1 1 d . . . . .
N4 N 0.1417(7) 0.3415(3) 0.4942(4) 0.0448(15) Uani 1 1 d . . . . .
N1 N 0.2902(6) 0.3286(3) 0.1984(4) 0.0370(13) Uani 1 1 d . . . . .
N2 N 0.5301(6) 0.3766(3) 0.3144(4) 0.0393(13) Uani 1 1 d . . . . .
N3 N 0.5524(7) 0.4007(3) 0.4898(4) 0.0474(15) Uani 1 1 d . . . . .
C1 C 0.4450(7) 0.3733(4) 0.3965(5) 0.0366(15) Uani 1 1 d . . . . .
C4 C 0.4490(8) 0.3513(4) 0.2064(5) 0.0425(17) Uani 1 1 d . . . . .
C3 C 0.6915(8) 0.4065(4) 0.3572(6) 0.0463(18) Uani 1 1 d . . . . .
H3 H 0.773639 0.415006 0.317669 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2017(9) 0.3007(4) 0.0974(5) 0.0467(17) Uani 1 1 d . . . . .
H8 H 0.091127 0.284325 0.090053 0.056 Uiso 1 1 calc R U . . .
C2 C 0.7035(8) 0.4202(4) 0.4659(6) 0.0512(19) Uani 1 1 d . . . . .
H2 H 0.798075 0.439682 0.517553 0.061 Uiso 1 1 calc R U . . .
C7 C 0.2703(9) 0.2958(5) 0.0048(6) 0.057(2) Uani 1 1 d . . . . .
H7 H 0.205217 0.277942 -0.064406 0.068 Uiso 1 1 calc R U . . .
C5 C 0.5265(9) 0.3471(4) 0.1183(6) 0.0518(19) Uani 1 1 d . . . . .
H5 H 0.637251 0.363577 0.126778 0.062 Uiso 1 1 calc R U . . .
C10 C 0.1135(9) 0.3462(4) 0.5805(6) 0.0493(19) Uani 1 1 d . . . . .
C6 C 0.4318(10) 0.3171(4) 0.0153(6) 0.056(2) Uani 1 1 d . . . . .
H6 H 0.480518 0.311825 -0.045685 0.067 Uiso 1 1 calc R U . . .
C9 C 0.5245(9) 0.4049(4) 0.6043(6) 0.057(2) Uani 1 1 d . . . . .
H9A H 0.422510 0.432608 0.601595 0.086 Uiso 1 1 calc R U . . .
H9B H 0.618838 0.429826 0.654345 0.086 Uiso 1 1 calc R U . . .
H9C H 0.514006 0.354848 0.631875 0.086 Uiso 1 1 calc R U . . .
C11 C 0.0846(11) 0.3542(5) 0.6927(6) 0.067(2) Uani 1 1 d . . . . .
H11A H 0.053627 0.405300 0.703567 0.100 Uiso 1 1 calc R U . . .
H11B H 0.186356 0.341476 0.749039 0.100 Uiso 1 1 calc R U . . .
H11C H -0.005209 0.321026 0.699746 0.100 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
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 -0.304 0.000 0.500 169.6 32.7 '1.5 CH3CN'
2 -0.590 0.500 0.000 169.6 32.7 '1.5 CH3CN'

_smtbx_masks_special_details     ?

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 Cl3 2.4372(17) . ?
Ru1 Cl1 2.3433(19) . ?
Ru1 Cl2 2.3234(19) . ?
Ru1 N4 2.043(6) . ?
Ru1 N1 2.043(5) . ?
Ru1 C1 2.002(6) . ?
N4 C10 1.133(8) . ?
N1 C4 1.335(8) . ?
N1 C8 1.352(8) . ?
N2 C1 1.354(7) . ?
N2 C4 1.388(7) . ?
N2 C3 1.392(8) . ?
N3 C1 1.339(7) . ?
N3 C2 1.379(8) . ?
N3 C9 1.469(8) . ?
C4 C5 1.377(9) . ?
C3 H3 0.9300 . ?
C3 C2 1.324(9) . ?
C8 H8 0.9300 . ?
C8 C7 1.382(9) . ?
C2 H2 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.344(10) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(9) . ?
C10 C11 1.449(9) . ?
C6 H6 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ru1 Cl3 91.18(6) . . ?
Cl2 Ru1 Cl3 90.15(7) . . ?
Cl2 Ru1 Cl1 178.63(7) . . ?
N4 Ru1 Cl3 89.42(15) . . ?
N4 Ru1 Cl1 89.21(16) . . ?
N4 Ru1 Cl2 91.16(16) . . ?
N4 Ru1 N1 176.2(2) . . ?
N1 Ru1 Cl3 94.39(14) . . ?
N1 Ru1 Cl1 90.24(15) . . ?
N1 Ru1 Cl2 89.30(15) . . ?
C1 Ru1 Cl3 172.35(18) . . ?
C1 Ru1 Cl1 90.26(19) . . ?
C1 Ru1 Cl2 88.38(19) . . ?
C1 Ru1 N4 98.1(2) . . ?
C1 Ru1 N1 78.1(2) . . ?
C10 N4 Ru1 176.3(6) . . ?
C4 N1 Ru1 116.5(4) . . ?
C4 N1 C8 117.5(6) . . ?
C8 N1 Ru1 125.9(4) . . ?
C1 N2 C4 118.3(5) . . ?
C1 N2 C3 110.7(5) . . ?
C4 N2 C3 131.1(5) . . ?
C1 N3 C2 109.9(6) . . ?
C1 N3 C9 126.7(6) . . ?
C2 N3 C9 123.2(6) . . ?
N2 C1 Ru1 114.3(4) . . ?
N3 C1 Ru1 140.5(5) . . ?
N3 C1 N2 105.2(5) . . ?
N1 C4 N2 112.8(5) . . ?
N1 C4 C5 123.6(6) . . ?
C5 C4 N2 123.5(6) . . ?
N2 C3 H3 127.2 . . ?
C2 C3 N2 105.5(6) . . ?
C2 C3 H3 127.2 . . ?
N1 C8 H8 119.0 . . ?
N1 C8 C7 122.1(6) . . ?
C7 C8 H8 119.0 . . ?
N3 C2 H2 125.7 . . ?
C3 C2 N3 108.7(6) . . ?
C3 C2 H2 125.7 . . ?
C8 C7 H7 120.2 . . ?
C6 C7 C8 119.6(7) . . ?
C6 C7 H7 120.2 . . ?
C4 C5 H5 121.3 . . ?
C4 C5 C6 117.4(7) . . ?
C6 C5 H5 121.3 . . ?
N4 C10 C11 177.3(8) . . ?
C7 C6 C5 119.8(7) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C4 N2 -1.9(7) . . . . ?
Ru1 N1 C4 C5 175.6(6) . . . . ?
Ru1 N1 C8 C7 -176.1(5) . . . . ?
N1 C4 C5 C6 -0.2(11) . . . . ?
N1 C8 C7 C6 2.1(11) . . . . ?
N2 C4 C5 C6 177.1(6) . . . . ?
N2 C3 C2 N3 -1.1(8) . . . . ?
C1 N2 C4 N1 2.1(9) . . . . ?
C1 N2 C4 C5 -175.5(6) . . . . ?
C1 N2 C3 C2 0.8(8) . . . . ?
C1 N3 C2 C3 1.0(8) . . . . ?
C4 N1 C8 C7 -0.4(10) . . . . ?
C4 N2 C1 Ru1 -1.3(8) . . . . ?
C4 N2 C1 N3 179.8(5) . . . . ?
C4 N2 C3 C2 -179.1(7) . . . . ?
C4 C5 C6 C7 2.0(11) . . . . ?
C3 N2 C1 Ru1 178.8(4) . . . . ?
C3 N2 C1 N3 -0.2(7) . . . . ?
C3 N2 C4 N1 -178.0(6) . . . . ?
C3 N2 C4 C5 4.5(12) . . . . ?
C8 N1 C4 N2 -178.1(6) . . . . ?
C8 N1 C4 C5 -0.5(10) . . . . ?
C8 C7 C6 C5 -2.9(12) . . . . ?
C2 N3 C1 Ru1 -179.0(6) . . . . ?
C2 N3 C1 N2 -0.5(7) . . . . ?
C9 N3 C1 Ru1 5.5(12) . . . . ?
C9 N3 C1 N2 -176.0(6) . . . . ?
C9 N3 C2 C3 176.7(6) . . . . ?

_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 2.954
_oxdiff_exptl_absorpt_empirical_full_min 0.538
####################################################################### 
# 
# 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_aks187a-3a
_database_code_depnum_ccdc_archive 'CCDC 2177435'
loop_
_audit_author_name
_audit_author_address
'Amrendra Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-02-11 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 I N8 Ru, F6 P'
_chemical_formula_sum            'C22 H22 F6 I N8 P Ru'
_chemical_formula_weight         771.41
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N7 F6 P1 I1 Ru1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.0771(5)
_cell_length_b                   10.9379(5)
_cell_length_c                   16.8084(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.553(4)
_cell_angle_gamma                90
_cell_volume                     2682.97(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2712
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.8610
_cell_measurement_theta_min      4.8660
_shelx_estimated_absorpt_T_max   0.380
_shelx_estimated_absorpt_T_min   0.112
_exptl_absorpt_coefficient_mu    14.975
_exptl_absorpt_correction_T_max  0.403
_exptl_absorpt_correction_T_min  0.071
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0909
1 -1 0 0.0700
1 1 1 0.1046
-1 -1 0 0.0930
1 1 0 0.0798
0 0 1 0.1538
-1 1 0 0.0964
-1 0 1 0.1189
0 1 0 0.1077
0 -1 0 0.0942
-1 0 0 0.0414
1 0 0 0.0377

_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0064 -0.0026 -1.0022 0.0161 0.0709 0.0608
0.9922 -1.0027 0.0156 0.0759 -0.1305 0.0907
0.9955 1.0028 0.9996 -0.1896 -0.0879 -0.0363
-1.0019 -1.0003 0.0027 0.1735 0.0170 -0.0245
1.0019 1.0003 -0.0027 -0.1735 -0.0170 0.0245
-0.0064 0.0026 1.0022 -0.0161 -0.0709 -0.0608
-0.9922 1.0027 -0.0156 -0.0759 0.1305 -0.0907
-1.0034 0.0038 0.9958 0.0327 0.0029 -0.1184
0.0048 1.0015 -0.0091 -0.1247 0.0568 -0.0331
-0.0048 -1.0015 0.0091 0.1247 -0.0568 0.0331
-0.9970 0.0012 -0.0065 0.0488 0.0738 -0.0576
0.9970 -0.0012 0.0065 -0.0488 -0.0738 0.0576

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1243
_diffrn_reflns_av_unetI/netI     0.1136
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10376
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.799
_diffrn_reflns_theta_min         4.872
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -29.00  11.00   1.00    8.00    --    0.00 108.00-156.00   40
  2  ω     10.00 101.00   1.00    8.00    --   54.00-108.00 107.00   91
  3  ω     54.00  96.00   1.00    8.00    --  108.00-108.00 107.00   42
  4  ω    109.00 152.00   1.00    8.00    --  108.00 108.00-156.00   43
  5  ω     34.00  59.00   1.00    8.00    --    0.00  57.00-180.00   25
  6  ω    -11.00  66.00   1.00    8.00    --    0.00  57.00 120.00   77
  7  ω     33.00 123.00   1.00    8.00    --   54.00  57.00-120.00   90
  8  ω     24.00  51.00   1.00    8.00    --   54.00 -38.00 120.00   27
  9  ω     71.00 112.00   1.00    8.00    --   54.00  77.00 -90.00   41
 10  ω     41.00 114.00   1.00    8.00    --   54.00  57.00 150.00   73
 11  ω     74.00 101.00   1.00    8.00    --  108.00-111.00-180.00   27
 12  ω    117.00 158.00   1.00    8.00    --  108.00  63.00  90.00   41
 13  ω     41.00 103.00   1.00    8.00    --  108.00-111.00 -60.00   62
 14  ω     41.00 132.00   1.00    8.00    --  108.00 -77.00 120.00   91
 15  ω     84.00 131.00   1.00    8.00    --  108.00  77.00 -30.00   47
 16  ω     80.00 172.00   1.00    8.00    --  108.00  77.00-120.00   92
 17  ω     41.00 141.00   1.00    8.00    --  108.00 -25.00  60.00  100
;
_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      -0.0489994000
_diffrn_orient_matrix_UB_12      -0.1244019000
_diffrn_orient_matrix_UB_13      -0.0160514000
_diffrn_orient_matrix_UB_21      -0.0734511000
_diffrn_orient_matrix_UB_22      0.0563865000
_diffrn_orient_matrix_UB_23      -0.0713103000
_diffrn_orient_matrix_UB_31      0.0581192000
_diffrn_orient_matrix_UB_32      -0.0338586000
_diffrn_orient_matrix_UB_33      -0.0601806000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2459
_reflns_number_total             4767
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.721
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.192
_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     355
_refine_ls_number_reflns         4767
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1166
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3174
_refine_ls_wR_factor_ref         0.3690
_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), C16(H16), C18(H18), C15(H15), C8(H8), C6(H6), C12(H12), C11(H11),
 C2(H2), C19(H19), C14(H14), C5(H5), C7(H7)
2.b Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C22(H22A,H22B,H22C)
;
_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
I1 I 0.98219(6) 0.26199(10) 0.31057(6) 0.0897(5) Uani 1 1 d . . . . .
Ru1 Ru 0.80245(7) 0.25118(9) 0.33100(7) 0.0717(4) Uani 1 1 d . . . . .
N6 N 0.8391(7) 0.0991(12) 0.3974(6) 0.082(3) Uani 1 1 d . . . . .
N5 N 0.8892(9) 0.2251(14) 0.5029(7) 0.090(4) Uani 1 1 d . . . . .
N2 N 0.6261(8) 0.3652(13) 0.3068(7) 0.095(4) Uani 1 1 d . . . . .
C21 C 0.6885(11) 0.182(2) 0.1038(9) 0.106(5) Uani 1 1 d . . . . .
H21A H 0.656806 0.244014 0.126439 0.159 Uiso 1 1 calc R U . . .
H21B H 0.646605 0.143828 0.058034 0.159 Uiso 1 1 calc R U . . .
H21C H 0.737754 0.218906 0.085586 0.159 Uiso 1 1 calc R U . . .
N4 N 0.8740(9) 0.4192(15) 0.4912(8) 0.097(4) Uani 1 1 d . . . . .
C3 C 0.5423(11) 0.377(2) 0.3257(11) 0.113(6) Uani 1 1 d . . . . .
H3 H 0.499341 0.438173 0.305585 0.136 Uiso 1 1 calc R U . . .
C20 C 0.7667(10) 0.1165(16) 0.2437(7) 0.086(4) Uani 1 1 d . . . . .
N3 N 0.6231(9) 0.2194(15) 0.3877(8) 0.095(4) Uani 1 1 d . . . . .
N1 N 0.7538(9) 0.4082(12) 0.2604(7) 0.084(3) Uani 1 1 d . . . . .
N7 N 0.7847(9) 0.0018(13) 0.2743(7) 0.096(4) Uani 1 1 d . . . . .
C17 C 0.8277(12) -0.0107(17) 0.3595(9) 0.099(5) Uani 1 1 d . . . . .
C4 C 0.6681(11) 0.4389(15) 0.2590(8) 0.087(4) Uani 1 1 d . . . . .
C13 C 0.8779(10) 0.1007(16) 0.4777(8) 0.089(4) Uani 1 1 d . . . . .
C10 C 0.8553(8) 0.3169(14) 0.4469(7) 0.075(3) Uani 1 1 d . . . . .
C16 C 0.8482(11) -0.1180(17) 0.4037(10) 0.103(5) Uani 1 1 d . . . . .
H16 H 0.834863 -0.193473 0.377979 0.123 Uiso 1 1 calc R U . . .
N8 N 0.7241(9) 0.0936(14) 0.1645(7) 0.095(4) Uani 1 1 d . . . . .
C18 C 0.7531(15) -0.0895(18) 0.2155(12) 0.119(6) Uani 1 1 d . . . . .
H18 H 0.754912 -0.173770 0.223300 0.143 Uiso 1 1 calc R U . . .
C15 C 0.8888(12) -0.1109(15) 0.4865(9) 0.103(5) Uani 1 1 d . . . . .
H15 H 0.905106 -0.182138 0.516840 0.123 Uiso 1 1 calc R U . . .
C8 C 0.7976(15) 0.4771(18) 0.2170(10) 0.114(6) Uani 1 1 d . . . . .
H8 H 0.859537 0.460709 0.223337 0.137 Uiso 1 1 calc R U . . .
C6 C 0.6724(13) 0.586(2) 0.1606(11) 0.115(6) Uani 1 1 d . . . . .
H6 H 0.642946 0.644349 0.122522 0.138 Uiso 1 1 calc R U . . .
C12 C 0.9285(14) 0.2708(19) 0.5844(10) 0.104(6) Uani 1 1 d . . . . .
H12 H 0.954426 0.225923 0.631525 0.125 Uiso 1 1 calc R U . . .
C11 C 0.9191(13) 0.395(2) 0.5772(9) 0.117(7) Uani 1 1 d . . . . .
H11 H 0.937714 0.452501 0.618823 0.141 Uiso 1 1 calc R U . . .
C9 C 0.6368(14) 0.114(2) 0.4381(12) 0.129(7) Uani 1 1 d . . . . .
H9A H 0.637561 0.042901 0.404791 0.194 Uiso 1 1 calc R U . . .
H9B H 0.587955 0.107082 0.465021 0.194 Uiso 1 1 calc R U . . .
H9C H 0.694220 0.120653 0.478545 0.194 Uiso 1 1 calc R U . . .
C1 C 0.6759(10) 0.2697(15) 0.3468(11) 0.091(5) Uani 1 1 d . . . . .
C2 C 0.5320(18) 0.283(2) 0.3803(14) 0.124(7) Uani 1 1 d . . . . .
H2 H 0.484210 0.265201 0.404273 0.149 Uiso 1 1 calc R U . . .
C22 C 0.8529(14) 0.5411(17) 0.4603(11) 0.119(6) Uani 1 1 d . . . . .
H22A H 0.843056 0.540969 0.401656 0.178 Uiso 1 1 calc R U . . .
H22B H 0.903047 0.594445 0.484278 0.178 Uiso 1 1 calc R U . . .
H22C H 0.798501 0.569172 0.474472 0.178 Uiso 1 1 calc R U . . .
C19 C 0.7201(13) -0.029(2) 0.1469(10) 0.111(6) Uani 1 1 d . . . . .
H19 H 0.697905 -0.063465 0.095190 0.133 Uiso 1 1 calc R U . . .
C14 C 0.9051(10) -0.0020(16) 0.5238(9) 0.093(4) Uani 1 1 d . . . . .
H14 H 0.934132 0.003576 0.579510 0.112 Uiso 1 1 calc R U . . .
C5 C 0.6232(13) 0.531(2) 0.2047(10) 0.113(6) Uani 1 1 d . . . . .
H5 H 0.562356 0.552038 0.200306 0.135 Uiso 1 1 calc R U . . .
C7 C 0.7623(14) 0.5655(19) 0.1661(12) 0.114(6) Uani 1 1 d . . . . .
H7 H 0.795865 0.609870 0.136575 0.137 Uiso 1 1 calc R U . . .
P1 P 0.5947(4) 0.7616(5) -0.0889(4) 0.1080(16) Uani 1 1 d . . . . .
F6 F 0.6804(12) 0.7179(17) -0.0168(8) 0.176(7) Uani 1 1 d . . . . .
F5 F 0.5115(8) 0.8069(15) -0.1608(8) 0.141(4) Uani 1 1 d . . . . .
F4 F 0.6129(14) 0.659(2) -0.1471(10) 0.216(9) Uani 1 1 d . . . . .
F3 F 0.6585(14) 0.849(3) -0.1202(12) 0.276(14) Uani 1 1 d . . . . .
F2 F 0.5687(14) 0.862(2) -0.0289(10) 0.222(9) Uani 1 1 d . . . . .
F1 F 0.5289(12) 0.673(2) -0.0610(12) 0.201(8) 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
I1 Ru1 2.8185(14) . ?
Ru1 N6 2.002(11) . ?
Ru1 C20 2.053(15) . ?
Ru1 N1 2.111(12) . ?
Ru1 C10 2.041(12) . ?
Ru1 C1 2.001(13) . ?
N6 C17 1.35(2) . ?
N6 C13 1.331(15) . ?
N5 C13 1.42(2) . ?
N5 C10 1.383(19) . ?
N5 C12 1.438(19) . ?
N2 C3 1.39(2) . ?
N2 C4 1.40(2) . ?
N2 C1 1.36(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 N8 1.41(2) . ?
N4 C10 1.335(19) . ?
N4 C11 1.46(2) . ?
N4 C22 1.44(2) . ?
C3 H3 0.9300 . ?
C3 C2 1.42(3) . ?
C20 N7 1.36(2) . ?
C20 N8 1.348(16) . ?
N3 C9 1.41(2) . ?
N3 C1 1.30(2) . ?
N3 C2 1.52(3) . ?
N1 C4 1.329(19) . ?
N1 C8 1.33(2) . ?
N7 C17 1.423(17) . ?
N7 C18 1.40(2) . ?
C17 C16 1.38(2) . ?
C4 C5 1.42(2) . ?
C13 C14 1.37(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.37(2) . ?
N8 C19 1.37(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.31(2) . ?
C15 H15 0.9300 . ?
C15 C14 1.34(2) . ?
C8 H8 0.9300 . ?
C8 C7 1.31(2) . ?
C6 H6 0.9300 . ?
C6 C5 1.32(3) . ?
C6 C7 1.35(2) . ?
C12 H12 0.9300 . ?
C12 C11 1.37(3) . ?
C11 H11 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C2 H2 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C19 H19 0.9300 . ?
C14 H14 0.9300 . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
P1 F6 1.606(14) . ?
P1 F5 1.587(13) . ?
P1 F4 1.554(17) . ?
P1 F3 1.539(19) . ?
P1 F2 1.602(16) . ?
P1 F1 1.54(2) . ?

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
N6 Ru1 I1 87.9(3) . . ?
N6 Ru1 C20 77.8(5) . . ?
N6 Ru1 N1 175.8(5) . . ?
N6 Ru1 C10 76.9(5) . . ?
C20 Ru1 I1 91.8(4) . . ?
C20 Ru1 N1 101.0(6) . . ?
N1 Ru1 I1 96.1(4) . . ?
C10 Ru1 I1 86.8(3) . . ?
C10 Ru1 C20 154.7(6) . . ?
C10 Ru1 N1 104.3(5) . . ?
C1 Ru1 I1 171.8(5) . . ?
C1 Ru1 N6 98.6(6) . . ?
C1 Ru1 C20 94.6(6) . . ?
C1 Ru1 N1 77.5(6) . . ?
C1 Ru1 C10 89.7(6) . . ?
C17 N6 Ru1 119.5(9) . . ?
C13 N6 Ru1 123.0(11) . . ?
C13 N6 C17 117.5(13) . . ?
C13 N5 C12 127.3(15) . . ?
C10 N5 C13 119.7(12) . . ?
C10 N5 C12 112.9(15) . . ?
C3 N2 C4 130.4(15) . . ?
C1 N2 C3 112.5(15) . . ?
C1 N2 C4 117.0(12) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C21 H21A 109.5 . . ?
N8 C21 H21B 109.5 . . ?
N8 C21 H21C 109.5 . . ?
C10 N4 C11 112.4(16) . . ?
C10 N4 C22 125.5(13) . . ?
C22 N4 C11 122.2(16) . . ?
N2 C3 H3 125.3 . . ?
N2 C3 C2 109.4(18) . . ?
C2 C3 H3 125.3 . . ?
N7 C20 Ru1 113.6(9) . . ?
N8 C20 Ru1 144.4(13) . . ?
N8 C20 N7 101.7(14) . . ?
C9 N3 C2 114.5(15) . . ?
C1 N3 C9 130.2(17) . . ?
C1 N3 C2 115.2(18) . . ?
C4 N1 Ru1 114.5(10) . . ?
C4 N1 C8 117.4(14) . . ?
C8 N1 Ru1 128.1(11) . . ?
C20 N7 C17 117.9(13) . . ?
C20 N7 C18 113.0(13) . . ?
C18 N7 C17 129.0(16) . . ?
N6 C17 N7 111.2(14) . . ?
N6 C17 C16 121.2(14) . . ?
C16 C17 N7 127.3(17) . . ?
N2 C4 C5 124.8(16) . . ?
N1 C4 N2 115.0(13) . . ?
N1 C4 C5 119.8(15) . . ?
N6 C13 N5 107.7(14) . . ?
N6 C13 C14 123.9(16) . . ?
C14 C13 N5 128.4(13) . . ?
N5 C10 Ru1 112.5(11) . . ?
N4 C10 Ru1 143.6(12) . . ?
N4 C10 N5 103.8(12) . . ?
C17 C16 H16 120.7 . . ?
C15 C16 C17 118.6(17) . . ?
C15 C16 H16 120.7 . . ?
C20 N8 C21 125.9(15) . . ?
C20 N8 C19 112.3(15) . . ?
C19 N8 C21 121.8(14) . . ?
N7 C18 H18 127.9 . . ?
C19 C18 N7 104.2(17) . . ?
C19 C18 H18 127.9 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.5(16) . . ?
C14 C15 H15 119.8 . . ?
N1 C8 H8 116.7 . . ?
C7 C8 N1 127(2) . . ?
C7 C8 H8 116.7 . . ?
C5 C6 H6 117.3 . . ?
C5 C6 C7 125.3(19) . . ?
C7 C6 H6 117.3 . . ?
N5 C12 H12 127.7 . . ?
C11 C12 N5 104.6(16) . . ?
C11 C12 H12 127.7 . . ?
N4 C11 H11 126.9 . . ?
C12 C11 N4 106.3(16) . . ?
C12 C11 H11 126.9 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C1 Ru1 116.0(12) . . ?
N3 C1 Ru1 139.4(15) . . ?
N3 C1 N2 104.6(14) . . ?
C3 C2 N3 98.2(18) . . ?
C3 C2 H2 130.9 . . ?
N3 C2 H2 130.9 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N8 C19 H19 125.7 . . ?
C18 C19 N8 108.5(16) . . ?
C18 C19 H19 125.7 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.1(14) . . ?
C15 C14 H14 121.0 . . ?
C4 C5 H5 121.8 . . ?
C6 C5 C4 116.4(17) . . ?
C6 C5 H5 121.8 . . ?
C8 C7 C6 113.9(19) . . ?
C8 C7 H7 123.1 . . ?
C6 C7 H7 123.1 . . ?
F5 P1 F6 178.7(10) . . ?
F5 P1 F2 89.7(9) . . ?
F4 P1 F6 91.4(9) . . ?
F4 P1 F5 88.7(9) . . ?
F4 P1 F2 175.5(13) . . ?
F3 P1 F6 89.4(11) . . ?
F3 P1 F5 89.3(10) . . ?
F3 P1 F4 90.4(17) . . ?
F3 P1 F2 93.7(16) . . ?
F3 P1 F1 177.9(12) . . ?
F2 P1 F6 90.3(10) . . ?
F1 P1 F6 92.3(11) . . ?
F1 P1 F5 89.0(10) . . ?
F1 P1 F4 88.3(12) . . ?
F1 P1 F2 87.6(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N6 C17 N7 -3.0(19) . . . . ?
Ru1 N6 C17 C16 -177.0(12) . . . . ?
Ru1 N6 C13 N5 -1.8(17) . . . . ?
Ru1 N6 C13 C14 -178.6(11) . . . . ?
Ru1 C20 N7 C17 -2.1(18) . . . . ?
Ru1 C20 N7 C18 175.0(12) . . . . ?
Ru1 C20 N8 C21 6(3) . . . . ?
Ru1 C20 N8 C19 -175.7(16) . . . . ?
Ru1 N1 C4 N2 2.4(16) . . . . ?
Ru1 N1 C4 C5 -170.9(12) . . . . ?
Ru1 N1 C8 C7 171.5(15) . . . . ?
N6 C17 C16 C15 -6(3) . . . . ?
N6 C13 C14 C15 -2(2) . . . . ?
N5 C13 C14 C15 -178.6(16) . . . . ?
N5 C12 C11 N4 0(2) . . . . ?
N2 C3 C2 N3 0.2(18) . . . . ?
N2 C4 C5 C6 -175.7(17) . . . . ?
C21 N8 C19 C18 -176.2(16) . . . . ?
C3 N2 C4 N1 173.1(15) . . . . ?
C3 N2 C4 C5 -14(3) . . . . ?
C3 N2 C1 Ru1 -175.4(11) . . . . ?
C3 N2 C1 N3 2.4(18) . . . . ?
C20 N7 C17 N6 3(2) . . . . ?
C20 N7 C17 C16 176.8(17) . . . . ?
C20 N7 C18 C19 4(2) . . . . ?
C20 N8 C19 C18 5(2) . . . . ?
N1 C4 C5 C6 -3(3) . . . . ?
N1 C8 C7 C6 1(3) . . . . ?
N7 C20 N8 C21 178.8(15) . . . . ?
N7 C20 N8 C19 -2.7(18) . . . . ?
N7 C17 C16 C15 -179.0(17) . . . . ?
N7 C18 C19 N8 -5(2) . . . . ?
C17 N6 C13 N5 175.7(14) . . . . ?
C17 N6 C13 C14 -1(2) . . . . ?
C17 N7 C18 C19 -179.6(17) . . . . ?
C17 C16 C15 C14 2(3) . . . . ?
C4 N2 C3 C2 -176.7(15) . . . . ?
C4 N2 C1 Ru1 0.4(18) . . . . ?
C4 N2 C1 N3 178.2(12) . . . . ?
C4 N1 C8 C7 -7(3) . . . . ?
C13 N6 C17 N7 179.4(13) . . . . ?
C13 N6 C17 C16 5(2) . . . . ?
C13 N5 C10 Ru1 -5.0(17) . . . . ?
C13 N5 C10 N4 177.5(13) . . . . ?
C13 N5 C12 C11 -176.8(16) . . . . ?
C10 N5 C13 N6 4.4(19) . . . . ?
C10 N5 C13 C14 -178.9(14) . . . . ?
C10 N5 C12 C11 -1(2) . . . . ?
C10 N4 C11 C12 1(2) . . . . ?
C16 C15 C14 C13 2(3) . . . . ?
N8 C20 N7 C17 -177.7(13) . . . . ?
N8 C20 N7 C18 -0.6(19) . . . . ?
C18 N7 C17 N6 -173.3(17) . . . . ?
C18 N7 C17 C16 0(3) . . . . ?
C8 N1 C4 N2 -178.8(14) . . . . ?
C8 N1 C4 C5 8(2) . . . . ?
C12 N5 C13 N6 -179.9(15) . . . . ?
C12 N5 C13 C14 -3(3) . . . . ?
C12 N5 C10 Ru1 178.7(11) . . . . ?
C12 N5 C10 N4 1.2(17) . . . . ?
C11 N4 C10 Ru1 -177.2(13) . . . . ?
C11 N4 C10 N5 -1.0(17) . . . . ?
C9 N3 C1 Ru1 -6(3) . . . . ?
C9 N3 C1 N2 177.4(16) . . . . ?
C9 N3 C2 C3 -178.4(15) . . . . ?
C1 N2 C3 C2 -2(2) . . . . ?
C1 N2 C4 N1 -2(2) . . . . ?
C1 N2 C4 C5 171.0(15) . . . . ?
C1 N3 C2 C3 1.3(19) . . . . ?
C2 N3 C1 Ru1 174.7(14) . . . . ?
C2 N3 C1 N2 -2.3(19) . . . . ?
C22 N4 C10 Ru1 3(3) . . . . ?
C22 N4 C10 N5 179.3(15) . . . . ?
C22 N4 C11 C12 -179.8(17) . . . . ?
C5 C6 C7 C8 4(3) . . . . ?
C7 C6 C5 C4 -3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 13.884
_oxdiff_exptl_absorpt_empirical_full_min 0.113

# start Validation Reply Form
_vrf_PLAT084_aks187a-3a          
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: Due to weak diffraction the wR2 value is high.
;
_vrf_PLAT234_aks187a-3a          
;
PROBLEM: Large Hirshfeld Difference P1       --F1       .       0.28 Ang.  
RESPONSE: This is due to disorder.
;
_vrf_PLAT342_aks187a-3a          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02636 Ang.  
RESPONSE: Due to weak diffraction data the structure model has low 
C-C bond precision.
;
_vrf_PLAT971_aks187a-3a          
;
PROBLEM: Check Calcd Resid. Dens.  0.95Ang From I1              2.60 eA-3  
RESPONSE: Cu source was used due to very weak diffractions. The weak 
diffraction data coupled with inefficient absorption correction (due 
to use of Cu-source) is responsible for the residual densities around Ru & I.
;
# 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_aks230a2-2c
_database_code_depnum_ccdc_archive 'CCDC 2177436'
loop_
_audit_author_name
_audit_author_address
'Amrendra Singh'
;Indian Institute of Technology Indore
India
;
_audit_update_record             
;
2023-02-11 deposited with the CCDC.	2023-02-22 downloaded from the CCDC.
;
_audit_creation_date             2023-02-11
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C51 H44 Cl N4 P2 Ru, Cl, 2[CH3CN]'
_chemical_formula_sum            'C55 H50 Cl2 N6 P2 Ru'
_chemical_formula_weight         1028.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPRuCl
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'
P P 0.1023 0.0942 '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                   11.8605(4)
_cell_length_b                   23.0124(7)
_cell_length_c                   19.4293(6)
_cell_angle_alpha                90
_cell_angle_beta                 100.884(4)
_cell_angle_gamma                90
_cell_volume                     5207.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7066
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.7580
_cell_measurement_theta_min      3.1710
_shelx_estimated_absorpt_T_max   0.917
_shelx_estimated_absorpt_T_min   0.877
_exptl_absorpt_coefficient_mu    0.507
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2120
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0923
1 1 0 0.1073
-1 -1 0 0.0886
-1 -1 1 0.1240
0 1 1 0.1352
0 -1 -1 0.0624
-1 1 1 0.1193
0 -1 1 0.1268
0 1 -1 0.1136
-1 0 1 0.1291
1 0 -1 0.1088
-1 1 -1 0.1046
1 -1 1 0.1293
-1 0 0 0.0968
-1 1 0 0.0838
1 0 0 0.0781
0 0 1 0.1142
1 -1 -1 0.1065
1 1 -1 0.1167

_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.175
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0028 0.9870 0.0016 0.0281 -0.0112 0.0032
0.9708 0.9878 0.0127 0.0410 0.0327 0.0410
-0.9708 -0.9878 -0.0127 -0.0410 -0.0327 -0.0410
-0.9665 -0.9682 0.9506 -0.0278 -0.0077 -0.0631
0.0014 1.0066 0.9649 0.0413 0.0138 -0.0189
-0.0014 -1.0066 -0.9649 -0.0413 -0.0138 0.0189
-0.9722 1.0058 0.9538 0.0284 -0.0301 -0.0567
0.0071 -0.9675 0.9617 -0.0149 0.0362 -0.0253
-0.0071 0.9675 -0.9617 0.0149 -0.0362 0.0253
-0.9694 0.0188 0.9522 0.0003 -0.0189 -0.0599
0.9694 -0.0188 -0.9522 -0.0003 0.0189 0.0599
-0.9808 0.9667 -0.9728 0.0020 -0.0801 -0.0126
0.9808 -0.9667 0.9728 -0.0020 0.0801 0.0126
-0.9736 -0.0008 -0.0111 -0.0129 -0.0439 -0.0378
-0.9765 0.9863 -0.0095 0.0152 -0.0551 -0.0346
0.9736 0.0008 0.0111 0.0129 0.0439 0.0378
0.0043 0.0196 0.9633 0.0132 0.0250 -0.0221
0.9722 -1.0058 -0.9538 -0.0284 0.0301 0.0567
0.9665 0.9682 -0.9506 0.0278 0.0077 0.0631

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            39492
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         3.057
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     17.00  54.00   0.50    7.00    --   18.01-154.00 -40.00   74
  2  ω     -1.00  37.00   0.50    7.00    --   18.01-120.00 117.00   76
  3  ω    -73.00 -48.00   0.50    7.00    --  -19.26 120.00-158.00   50
  4  ω     -8.00  90.00   0.50    7.00    --   18.01  37.00 -30.00  196
  5  ω     35.00  60.00   0.50    7.00    --   18.01 178.00  90.00   50
  6  ω      8.00  46.00   0.50    7.00    --   18.01  37.00  90.00   76
  7  ω      9.00  35.00   0.50    7.00    --   18.01  57.00  60.00   52
  8  ω    -19.00  59.00   0.50    7.00    --   18.01 -99.00 150.00  156
  9  ω    -69.00 -42.00   0.50    7.00    --  -19.26 -37.00-120.00   54
;
_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      0.0130932000
_diffrn_orient_matrix_UB_12      0.0284727000
_diffrn_orient_matrix_UB_13      0.0130681000
_diffrn_orient_matrix_UB_21      0.0448104000
_diffrn_orient_matrix_UB_22      -0.0112838000
_diffrn_orient_matrix_UB_23      0.0259931000
_diffrn_orient_matrix_UB_31      0.0391155000
_diffrn_orient_matrix_UB_32      0.0033891000
_diffrn_orient_matrix_UB_33      -0.0231644000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6710
_reflns_number_total             11693
_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 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         11693
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0625
_refine_ls_restrained_S_all      0.990
_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)+(0.0778P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1844
_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:
 C00C(H00C), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O),
 C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V), C00W(H00W), C00X(H00X), C00Z(H00Z), C010(H010), C012(H012),
 C013(H013), C014(H014), C015(H015), C016(H016), C018(H018), C019(H019),
 C01A(H01D), C01B(H01E), C01C(H01F), C01D(H01G), C01E(H01H), C01F(H01I),
 C01G(H01J), C01H(H01K), C01I(H01L), C01J(H01M), C01K(H01N), C01L(H01O),
 C01M(H01P), C01N(H01Q)
2.b Idealised Me refined as rotating group:
 C011(H01A,H01B,H01C), C01O(H01R,H01S,H01T)
;
_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
Ru01 Ru 0.50030(3) 0.40609(2) 0.32422(2) 0.03929(13) Uani 1 1 d . . . . .
Cl02 Cl 0.47952(9) 0.49974(4) 0.38431(6) 0.0527(3) Uani 1 1 d . . . . .
P003 P 0.70263(9) 0.40838(4) 0.36615(6) 0.0414(3) Uani 1 1 d . . . . .
P04 P 0.29516(9) 0.40721(4) 0.28226(6) 0.0422(3) Uani 1 1 d . . . . .
Cl05 Cl 0.4680(2) 0.39276(8) -0.00286(11) 0.1364(8) Uani 1 1 d . . . . .
N006 N 0.5315(3) 0.44773(16) 0.2367(2) 0.0498(9) Uani 1 1 d . . . . .
N007 N 0.4746(3) 0.35817(14) 0.41063(18) 0.0427(8) Uani 1 1 d . . . . .
N008 N 0.4955(3) 0.28284(14) 0.33734(19) 0.0474(9) Uani 1 1 d . . . . .
N009 N 0.5289(3) 0.29869(15) 0.23301(19) 0.0501(9) Uani 1 1 d . . . . .
C00A C 0.5101(3) 0.32677(17) 0.2903(2) 0.0450(10) Uani 1 1 d . . . . .
C00B C 0.7487(3) 0.38446(18) 0.4574(2) 0.0469(10) Uani 1 1 d . . . . .
C00C C 0.4543(4) 0.3789(2) 0.4717(2) 0.0532(11) Uani 1 1 d . . . . .
H00C H 0.458607 0.418850 0.479137 0.064 Uiso 1 1 calc R U . . .
C00D C 0.4730(3) 0.29996(19) 0.4017(2) 0.0484(10) Uani 1 1 d . . . . .
C00E C 0.7790(3) 0.47840(18) 0.3676(2) 0.0497(11) Uani 1 1 d . . . . .
C00F C 0.2243(4) 0.4761(2) 0.2529(2) 0.0534(11) Uani 1 1 d . . . . .
C00G C 0.2154(3) 0.38649(19) 0.3513(2) 0.0498(11) Uani 1 1 d . . . . .
C00H C 0.7819(3) 0.3640(2) 0.3119(3) 0.0561(12) Uani 1 1 d . . . . .
C00I C 0.2429(4) 0.3596(2) 0.2070(3) 0.0586(12) Uani 1 1 d . . . . .
C00J C 0.7266(4) 0.52782(19) 0.3359(3) 0.0585(12) Uani 1 1 d . . . . .
H00J H 0.649063 0.527202 0.315582 0.070 Uiso 1 1 calc R U . . .
C00K C 0.7902(4) 0.5783(2) 0.3344(3) 0.0671(14) Uani 1 1 d . . . . .
H00K H 0.754403 0.611690 0.313942 0.080 Uiso 1 1 calc R U . . .
C00L C 0.8148(4) 0.3362(2) 0.4797(3) 0.0639(13) Uani 1 1 d . . . . .
H00L H 0.842125 0.313349 0.446949 0.077 Uiso 1 1 calc R U . . .
C00M C 0.2211(4) 0.4239(2) 0.4074(3) 0.0599(12) Uani 1 1 d . . . . .
H00M H 0.261017 0.458654 0.407552 0.072 Uiso 1 1 calc R U . . .
C00N C 0.5024(4) 0.22766(19) 0.3073(3) 0.0550(12) Uani 1 1 d . . . . .
C00O C 0.8413(5) 0.3213(2) 0.5499(3) 0.0737(15) Uani 1 1 d . . . . .
H00O H 0.885753 0.288548 0.563752 0.088 Uiso 1 1 calc R U . . .
C00P C 0.8946(4) 0.4805(2) 0.3971(3) 0.0596(12) Uani 1 1 d . . . . .
H00P H 0.930453 0.447540 0.418671 0.071 Uiso 1 1 calc R U . . .
C00Q C 0.4277(4) 0.3444(2) 0.5233(3) 0.0650(13) Uani 1 1 d . . . . .
H00Q H 0.412943 0.360627 0.564523 0.078 Uiso 1 1 calc R U . . .
C00R C 0.1516(4) 0.3362(2) 0.3513(3) 0.0670(14) Uani 1 1 d . . . . .
H00R H 0.143421 0.310784 0.313523 0.080 Uiso 1 1 calc R U . . .
C00S C 0.1698(4) 0.4112(2) 0.4624(3) 0.0629(13) Uani 1 1 d . . . . .
H00S H 0.175991 0.436751 0.499957 0.075 Uiso 1 1 calc R U . . .
C00T C 0.7771(4) 0.3029(2) 0.3148(3) 0.0633(13) Uani 1 1 d . . . . .
H00T H 0.737998 0.284284 0.345763 0.076 Uiso 1 1 calc R U . . .
C00U C 0.7127(4) 0.4185(2) 0.5086(2) 0.0537(11) Uani 1 1 d . . . . .
H00U H 0.669766 0.451821 0.495311 0.064 Uiso 1 1 calc R U . . .
C00V C 0.7397(4) 0.4035(2) 0.5787(3) 0.0654(13) Uani 1 1 d . . . . .
H00V H 0.715230 0.426750 0.612123 0.078 Uiso 1 1 calc R U . . .
C00W C 0.9043(5) 0.5795(2) 0.3626(3) 0.0732(15) Uani 1 1 d . . . . .
H00W H 0.946416 0.613204 0.360097 0.088 Uiso 1 1 calc R U . . .
C00X C 0.8027(4) 0.3542(2) 0.5989(3) 0.0664(14) Uani 1 1 d . . . . .
H00X H 0.818999 0.343405 0.645837 0.080 Uiso 1 1 calc R U . . .
C00Y C 0.5255(4) 0.23805(19) 0.2413(3) 0.0557(12) Uani 1 1 d . . . . .
C00Z C 0.5289(5) 0.1379(2) 0.2187(3) 0.0805(17) Uani 1 1 d . . . . .
H00Z H 0.535394 0.106813 0.189053 0.097 Uiso 1 1 calc R U . . .
C010 C 0.4230(4) 0.2857(2) 0.5138(3) 0.0673(13) Uani 1 1 d . . . . .
H010 H 0.403795 0.261618 0.548173 0.081 Uiso 1 1 calc R U . . .
C011 C 0.5462(5) 0.3263(2) 0.1675(3) 0.0702(14) Uani 1 1 d . . . . .
H01A H 0.481136 0.350285 0.149348 0.105 Uiso 1 1 calc R U . . .
H01B H 0.554529 0.296878 0.133866 0.105 Uiso 1 1 calc R U . . .
H01C H 0.614233 0.349856 0.176693 0.105 Uiso 1 1 calc R U . . .
C012 C 0.4468(4) 0.2624(2) 0.4529(3) 0.0624(13) Uani 1 1 d . . . . .
H012 H 0.445508 0.222374 0.446007 0.075 Uiso 1 1 calc R U . . .
C013 C 0.5422(4) 0.1943(2) 0.1959(3) 0.0701(14) Uani 1 1 d . . . . .
H013 H 0.561279 0.202098 0.152539 0.084 Uiso 1 1 calc R U . . .
C014 C 0.8394(4) 0.3905(2) 0.2634(3) 0.0684(14) Uani 1 1 d . . . . .
H014 H 0.843023 0.430830 0.260707 0.082 Uiso 1 1 calc R U . . .
C015 C 0.4934(4) 0.1707(2) 0.3301(3) 0.0663(14) Uani 1 1 d . . . . .
H015 H 0.479327 0.162855 0.374672 0.080 Uiso 1 1 calc R U . . .
C016 C 0.2543(4) 0.3004(2) 0.2122(3) 0.0710(15) Uani 1 1 d . . . . .
H016 H 0.287619 0.283895 0.254965 0.085 Uiso 1 1 calc R U . . .
C017 C 0.5624(5) 0.4662(2) 0.1945(3) 0.0725(15) Uani 1 1 d . . . . .
C018 C 0.1092(4) 0.3608(3) 0.4623(3) 0.0740(15) Uani 1 1 d . . . . .
H018 H 0.074164 0.351924 0.500007 0.089 Uiso 1 1 calc R U . . .
C019 C 0.9576(4) 0.5306(2) 0.3949(3) 0.0646(14) Uani 1 1 d . . . . .
H019 H 1.035229 0.531456 0.415077 0.078 Uiso 1 1 calc R U . . .
C01A C 0.0999(5) 0.3238(3) 0.4079(4) 0.0821(17) Uani 1 1 d . . . . .
H01D H 0.058261 0.289623 0.408210 0.098 Uiso 1 1 calc R U . . .
C01B C 0.5061(5) 0.1272(2) 0.2849(4) 0.0890(18) Uani 1 1 d . . . . .
H01E H 0.499190 0.088880 0.298937 0.107 Uiso 1 1 calc R U . . .
C01C C 0.1110(5) 0.4848(3) 0.2552(3) 0.0844(18) Uani 1 1 d . . . . .
H01F H 0.071255 0.456746 0.275604 0.101 Uiso 1 1 calc R U . . .
C01D C 0.8887(5) 0.2967(4) 0.2234(4) 0.101(2) Uani 1 1 d . . . . .
H01G H 0.925386 0.274293 0.194490 0.121 Uiso 1 1 calc R U . . .
C01E C 0.8330(5) 0.2712(3) 0.2697(4) 0.0853(18) Uani 1 1 d . . . . .
H01H H 0.831691 0.230857 0.271772 0.102 Uiso 1 1 calc R U . . .
C01F C 0.8907(5) 0.3560(4) 0.2195(3) 0.093(2) Uani 1 1 d . . . . .
H01I H 0.927364 0.373560 0.186660 0.112 Uiso 1 1 calc R U . . .
C01G C 0.2167(5) 0.2642(3) 0.1546(4) 0.097(2) Uani 1 1 d . . . . .
H01J H 0.226320 0.224196 0.158773 0.116 Uiso 1 1 calc R U . . .
C01H C 0.2807(4) 0.5185(2) 0.2231(4) 0.098(2) Uani 1 1 d . . . . .
H01K H 0.358214 0.513994 0.221702 0.117 Uiso 1 1 calc R U . . .
C01I C 0.0546(6) 0.5346(3) 0.2277(4) 0.104(2) Uani 1 1 d . . . . .
H01L H -0.022645 0.539934 0.229232 0.125 Uiso 1 1 calc R U . . .
C01J C 0.1668(7) 0.2877(4) 0.0933(4) 0.123(3) Uani 1 1 d . . . . .
H01M H 0.141506 0.263918 0.054752 0.148 Uiso 1 1 calc R U . . .
C01K C 0.1903(7) 0.3816(3) 0.1429(3) 0.108(2) Uani 1 1 d . . . . .
H01N H 0.179874 0.421570 0.137653 0.130 Uiso 1 1 calc R U . . .
C01L C 0.1122(6) 0.5755(3) 0.1985(4) 0.101(2) Uani 1 1 d . . . . .
H01O H 0.074651 0.609264 0.180756 0.121 Uiso 1 1 calc R U . . .
C01M C 0.2231(6) 0.5679(3) 0.1949(5) 0.127(3) Uani 1 1 d . . . . .
H01P H 0.261377 0.595883 0.173488 0.152 Uiso 1 1 calc R U . . .
C01N C 0.1532(9) 0.3460(4) 0.0873(4) 0.155(4) Uani 1 1 d . . . . .
H01Q H 0.118075 0.361942 0.044583 0.186 Uiso 1 1 calc R U . . .
C01O C 0.6188(8) 0.4911(3) 0.1346(4) 0.136(3) Uani 1 1 d . . . . .
H01R H 0.651573 0.459877 0.112137 0.204 Uiso 1 1 calc R U . . .
H01S H 0.678021 0.518137 0.153880 0.204 Uiso 1 1 calc R U . . .
H01T H 0.561642 0.510557 0.100938 0.204 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
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 0.000 0.500 604.3 86.4 '4 CH3CN'
2 0.000 0.500 0.000 604.3 86.4 '4 CH3CN'

_smtbx_masks_special_details     ?

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru01 Cl02 2.4853(10) . ?
Ru01 P003 2.3847(11) . ?
Ru01 P04 2.4159(11) . ?
Ru01 N006 2.045(4) . ?
Ru01 N007 2.079(3) . ?
Ru01 C00A 1.951(4) . ?
P003 C00B 1.838(4) . ?
P003 C00E 1.846(4) . ?
P003 C00H 1.848(5) . ?
P04 C00F 1.835(4) . ?
P04 C00G 1.845(5) . ?
P04 C00I 1.839(5) . ?
N006 C017 1.050(6) . ?
N007 C00C 1.342(5) . ?
N007 C00D 1.351(5) . ?
N008 C00A 1.395(5) . ?
N008 C00D 1.384(5) . ?
N008 C00N 1.407(5) . ?
N009 C00A 1.343(5) . ?
N009 C00Y 1.406(5) . ?
N009 C011 1.471(6) . ?
C00B C00L 1.381(6) . ?
C00B C00U 1.394(6) . ?
C00C H00C 0.9300 . ?
C00C C00Q 1.363(6) . ?
C00D C012 1.397(6) . ?
C00E C00J 1.384(6) . ?
C00E C00P 1.383(6) . ?
C00F C01C 1.369(6) . ?
C00F C01H 1.371(7) . ?
C00G C00M 1.380(6) . ?
C00G C00R 1.383(6) . ?
C00H C00T 1.408(6) . ?
C00H C014 1.402(7) . ?
C00I C016 1.372(7) . ?
C00I C01K 1.379(8) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.388(6) . ?
C00K H00K 0.9300 . ?
C00K C00W 1.361(7) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.384(7) . ?
C00M H00M 0.9300 . ?
C00M C00S 1.356(6) . ?
C00N C00Y 1.381(6) . ?
C00N C015 1.394(6) . ?
C00O H00O 0.9300 . ?
C00O C00X 1.361(7) . ?
C00P H00P 0.9300 . ?
C00P C019 1.378(6) . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.362(7) . ?
C00R H00R 0.9300 . ?
C00R C01A 1.385(7) . ?
C00S H00S 0.9300 . ?
C00S C018 1.365(7) . ?
C00T H00T 0.9300 . ?
C00T C01E 1.401(7) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.383(7) . ?
C00V H00V 0.9300 . ?
C00V C00X 1.374(6) . ?
C00W H00W 0.9300 . ?
C00W C019 1.382(7) . ?
C00X H00X 0.9300 . ?
C00Y C013 1.376(6) . ?
C00Z H00Z 0.9300 . ?
C00Z C013 1.392(7) . ?
C00Z C01B 1.386(8) . ?
C010 H010 0.9300 . ?
C010 C012 1.376(7) . ?
C011 H01A 0.9600 . ?
C011 H01B 0.9600 . ?
C011 H01C 0.9600 . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C014 H014 0.9300 . ?
C014 C01F 1.388(7) . ?
C015 H015 0.9300 . ?
C015 C01B 1.360(7) . ?
C016 H016 0.9300 . ?
C016 C01G 1.398(8) . ?
C017 C01O 1.556(8) . ?
C018 H018 0.9300 . ?
C018 C01A 1.345(8) . ?
C019 H019 0.9300 . ?
C01A H01D 0.9300 . ?
C01B H01E 0.9300 . ?
C01C H01F 0.9300 . ?
C01C C01I 1.384(7) . ?
C01D H01G 0.9300 . ?
C01D C01E 1.347(8) . ?
C01D C01F 1.365(9) . ?
C01E H01H 0.9300 . ?
C01F H01I 0.9300 . ?
C01G H01J 0.9300 . ?
C01G C01J 1.340(10) . ?
C01H H01K 0.9300 . ?
C01H C01M 1.385(7) . ?
C01I H01L 0.9300 . ?
C01I C01L 1.347(8) . ?
C01J H01M 0.9300 . ?
C01J C01N 1.354(10) . ?
C01K H01N 0.9300 . ?
C01K C01N 1.363(9) . ?
C01L H01O 0.9300 . ?
C01L C01M 1.342(8) . ?
C01M H01P 0.9300 . ?
C01N H01Q 0.9300 . ?
C01O H01R 0.9600 . ?
C01O H01S 0.9600 . ?
C01O H01T 0.9600 . ?

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
P003 Ru01 Cl02 90.17(4) . . ?
P003 Ru01 P04 178.10(4) . . ?
P04 Ru01 Cl02 88.07(4) . . ?
N006 Ru01 Cl02 91.93(10) . . ?
N006 Ru01 P003 86.87(11) . . ?
N006 Ru01 P04 92.47(11) . . ?
N006 Ru01 N007 175.61(13) . . ?
N007 Ru01 Cl02 92.17(9) . . ?
N007 Ru01 P003 91.58(9) . . ?
N007 Ru01 P04 89.20(9) . . ?
C00A Ru01 Cl02 170.80(13) . . ?
C00A Ru01 P003 90.89(12) . . ?
C00A Ru01 P04 90.96(12) . . ?
C00A Ru01 N006 97.25(16) . . ?
C00A Ru01 N007 78.66(16) . . ?
C00B P003 Ru01 114.80(14) . . ?
C00B P003 C00E 101.0(2) . . ?
C00B P003 C00H 107.1(2) . . ?
C00E P003 Ru01 118.94(14) . . ?
C00E P003 C00H 101.0(2) . . ?
C00H P003 Ru01 112.36(15) . . ?
C00F P04 Ru01 119.13(15) . . ?
C00F P04 C00G 100.5(2) . . ?
C00F P04 C00I 101.6(2) . . ?
C00G P04 Ru01 111.95(14) . . ?
C00I P04 Ru01 115.39(15) . . ?
C00I P04 C00G 106.4(2) . . ?
C017 N006 Ru01 169.8(5) . . ?
C00C N007 Ru01 127.1(3) . . ?
C00C N007 C00D 117.8(4) . . ?
C00D N007 Ru01 115.0(3) . . ?
C00A N008 C00N 111.0(4) . . ?
C00D N008 C00A 117.0(3) . . ?
C00D N008 C00N 132.0(4) . . ?
C00A N009 C00Y 111.7(4) . . ?
C00A N009 C011 125.6(4) . . ?
C00Y N009 C011 122.7(4) . . ?
N008 C00A Ru01 115.7(3) . . ?
N009 C00A Ru01 139.5(3) . . ?
N009 C00A N008 104.8(3) . . ?
C00L C00B P003 126.2(4) . . ?
C00L C00B C00U 117.4(4) . . ?
C00U C00B P003 116.4(3) . . ?
N007 C00C H00C 118.4 . . ?
N007 C00C C00Q 123.2(5) . . ?
C00Q C00C H00C 118.4 . . ?
N007 C00D N008 113.5(4) . . ?
N007 C00D C012 121.5(4) . . ?
N008 C00D C012 125.0(4) . . ?
C00J C00E P003 122.2(3) . . ?
C00P C00E P003 118.8(3) . . ?
C00P C00E C00J 118.8(4) . . ?
C01C C00F P04 120.7(4) . . ?
C01C C00F C01H 118.2(5) . . ?
C01H C00F P04 121.0(3) . . ?
C00M C00G P04 117.3(3) . . ?
C00M C00G C00R 117.8(4) . . ?
C00R C00G P04 124.9(4) . . ?
C00T C00H P003 119.9(4) . . ?
C014 C00H P003 120.4(4) . . ?
C014 C00H C00T 119.4(5) . . ?
C016 C00I P04 121.3(4) . . ?
C016 C00I C01K 117.0(5) . . ?
C01K C00I P04 121.7(4) . . ?
C00E C00J H00J 120.1 . . ?
C00E C00J C00K 119.8(4) . . ?
C00K C00J H00J 120.1 . . ?
C00J C00K H00K 119.6 . . ?
C00W C00K C00J 120.7(5) . . ?
C00W C00K H00K 119.6 . . ?
C00B C00L H00L 119.4 . . ?
C00B C00L C00O 121.2(5) . . ?
C00O C00L H00L 119.4 . . ?
C00G C00M H00M 119.2 . . ?
C00S C00M C00G 121.7(5) . . ?
C00S C00M H00M 119.2 . . ?
C00Y C00N N008 105.5(4) . . ?
C00Y C00N C015 119.9(4) . . ?
C015 C00N N008 134.6(5) . . ?
C00L C00O H00O 119.8 . . ?
C00X C00O C00L 120.5(5) . . ?
C00X C00O H00O 119.8 . . ?
C00E C00P H00P 119.4 . . ?
C019 C00P C00E 121.2(4) . . ?
C019 C00P H00P 119.4 . . ?
C00C C00Q H00Q 120.4 . . ?
C010 C00Q C00C 119.1(5) . . ?
C010 C00Q H00Q 120.4 . . ?
C00G C00R H00R 120.1 . . ?
C00G C00R C01A 119.8(5) . . ?
C01A C00R H00R 120.1 . . ?
C00M C00S H00S 120.1 . . ?
C00M C00S C018 119.8(5) . . ?
C018 C00S H00S 120.1 . . ?
C00H C00T H00T 121.1 . . ?
C01E C00T C00H 117.8(5) . . ?
C01E C00T H00T 121.1 . . ?
C00B C00U H00U 119.4 . . ?
C00V C00U C00B 121.1(4) . . ?
C00V C00U H00U 119.4 . . ?
C00U C00V H00V 120.0 . . ?
C00X C00V C00U 120.0(5) . . ?
C00X C00V H00V 120.0 . . ?
C00K C00W H00W 119.9 . . ?
C00K C00W C019 120.1(5) . . ?
C019 C00W H00W 119.9 . . ?
C00O C00X C00V 119.7(5) . . ?
C00O C00X H00X 120.1 . . ?
C00V C00X H00X 120.1 . . ?
C00N C00Y N009 107.0(4) . . ?
C013 C00Y N009 129.9(5) . . ?
C013 C00Y C00N 123.1(4) . . ?
C013 C00Z H00Z 119.5 . . ?
C01B C00Z H00Z 119.5 . . ?
C01B C00Z C013 121.0(5) . . ?
C00Q C010 H010 120.2 . . ?
C00Q C010 C012 119.6(5) . . ?
C012 C010 H010 120.2 . . ?
N009 C011 H01A 109.5 . . ?
N009 C011 H01B 109.5 . . ?
N009 C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00D C012 H012 120.7 . . ?
C010 C012 C00D 118.7(4) . . ?
C010 C012 H012 120.7 . . ?
C00Y C013 C00Z 116.1(5) . . ?
C00Y C013 H013 122.0 . . ?
C00Z C013 H013 122.0 . . ?
C00H C014 H014 120.4 . . ?
C01F C014 C00H 119.2(6) . . ?
C01F C014 H014 120.4 . . ?
C00N C015 H015 121.2 . . ?
C01B C015 C00N 117.6(5) . . ?
C01B C015 H015 121.2 . . ?
C00I C016 H016 119.4 . . ?
C00I C016 C01G 121.3(6) . . ?
C01G C016 H016 119.4 . . ?
N006 C017 C01O 174.9(7) . . ?
C00S C018 H018 119.9 . . ?
C01A C018 C00S 120.2(5) . . ?
C01A C018 H018 119.9 . . ?
C00P C019 C00W 119.3(5) . . ?
C00P C019 H019 120.3 . . ?
C00W C019 H019 120.3 . . ?
C00R C01A H01D 119.6 . . ?
C018 C01A C00R 120.7(5) . . ?
C018 C01A H01D 119.6 . . ?
C00Z C01B H01E 118.9 . . ?
C015 C01B C00Z 122.2(5) . . ?
C015 C01B H01E 118.9 . . ?
C00F C01C H01F 119.6 . . ?
C00F C01C C01I 120.9(6) . . ?
C01I C01C H01F 119.6 . . ?
C01E C01D H01G 120.4 . . ?
C01E C01D C01F 119.3(6) . . ?
C01F C01D H01G 120.4 . . ?
C00T C01E H01H 118.6 . . ?
C01D C01E C00T 122.7(6) . . ?
C01D C01E H01H 118.6 . . ?
C014 C01F H01I 119.2 . . ?
C01D C01F C014 121.6(6) . . ?
C01D C01F H01I 119.2 . . ?
C016 C01G H01J 120.2 . . ?
C01J C01G C016 119.5(7) . . ?
C01J C01G H01J 120.2 . . ?
C00F C01H H01K 119.8 . . ?
C00F C01H C01M 120.5(5) . . ?
C01M C01H H01K 119.8 . . ?
C01C C01I H01L 120.2 . . ?
C01L C01I C01C 119.6(6) . . ?
C01L C01I H01L 120.2 . . ?
C01G C01J H01M 119.9 . . ?
C01G C01J C01N 120.1(7) . . ?
C01N C01J H01M 119.9 . . ?
C00I C01K H01N 119.4 . . ?
C01N C01K C00I 121.2(7) . . ?
C01N C01K H01N 119.4 . . ?
C01I C01L H01O 119.6 . . ?
C01M C01L C01I 120.8(6) . . ?
C01M C01L H01O 119.6 . . ?
C01H C01M H01P 120.0 . . ?
C01L C01M C01H 120.1(6) . . ?
C01L C01M H01P 120.0 . . ?
C01J C01N C01K 120.8(8) . . ?
C01J C01N H01Q 119.6 . . ?
C01K C01N H01Q 119.6 . . ?
C017 C01O H01R 109.5 . . ?
C017 C01O H01S 109.5 . . ?
C017 C01O H01T 109.5 . . ?
H01R C01O H01S 109.5 . . ?
H01R C01O H01T 109.5 . . ?
H01S C01O H01T 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru01 P003 C00B C00L 115.7(4) . . . . ?
Ru01 P003 C00B C00U -64.2(4) . . . . ?
Ru01 P003 C00E C00J -9.8(5) . . . . ?
Ru01 P003 C00E C00P 174.9(3) . . . . ?
Ru01 P003 C00H C00T -72.3(4) . . . . ?
Ru01 P003 C00H C014 102.5(4) . . . . ?
Ru01 P04 C00F C01C -154.0(4) . . . . ?
Ru01 P04 C00F C01H 31.1(5) . . . . ?
Ru01 P04 C00G C00M 66.7(4) . . . . ?
Ru01 P04 C00G C00R -112.7(4) . . . . ?
Ru01 P04 C00I C016 64.1(4) . . . . ?
Ru01 P04 C00I C01K -116.1(5) . . . . ?
Ru01 N007 C00C C00Q 173.6(3) . . . . ?
Ru01 N007 C00D N008 3.4(4) . . . . ?
Ru01 N007 C00D C012 -174.4(3) . . . . ?
P003 C00B C00L C00O -177.9(4) . . . . ?
P003 C00B C00U C00V 178.1(4) . . . . ?
P003 C00E C00J C00K -175.6(4) . . . . ?
P003 C00E C00P C019 175.2(4) . . . . ?
P003 C00H C00T C01E 176.3(4) . . . . ?
P003 C00H C014 C01F -175.1(4) . . . . ?
P04 C00F C01C C01I -174.4(5) . . . . ?
P04 C00F C01H C01M 173.7(6) . . . . ?
P04 C00G C00M C00S -176.9(4) . . . . ?
P04 C00G C00R C01A 176.8(4) . . . . ?
P04 C00I C016 C01G -178.6(4) . . . . ?
P04 C00I C01K C01N 179.1(7) . . . . ?
N007 C00C C00Q C010 1.1(8) . . . . ?
N007 C00D C012 C010 -0.5(7) . . . . ?
N008 C00D C012 C010 -178.0(4) . . . . ?
N008 C00N C00Y N009 -1.4(5) . . . . ?
N008 C00N C00Y C013 177.9(4) . . . . ?
N008 C00N C015 C01B -179.6(5) . . . . ?
N009 C00Y C013 C00Z -177.8(5) . . . . ?
C00A N008 C00D N007 -3.2(5) . . . . ?
C00A N008 C00D C012 174.5(4) . . . . ?
C00A N008 C00N C00Y 1.9(5) . . . . ?
C00A N008 C00N C015 -179.5(5) . . . . ?
C00A N009 C00Y C00N 0.5(5) . . . . ?
C00A N009 C00Y C013 -178.7(5) . . . . ?
C00B P003 C00E C00J -136.3(4) . . . . ?
C00B P003 C00E C00P 48.4(4) . . . . ?
C00B P003 C00H C00T 54.7(4) . . . . ?
C00B P003 C00H C014 -130.5(4) . . . . ?
C00B C00L C00O C00X -0.2(9) . . . . ?
C00B C00U C00V C00X -0.2(7) . . . . ?
C00C N007 C00D N008 -179.7(4) . . . . ?
C00C N007 C00D C012 2.5(6) . . . . ?
C00C C00Q C010 C012 1.0(8) . . . . ?
C00D N007 C00C C00Q -2.9(6) . . . . ?
C00D N008 C00A Ru01 1.5(5) . . . . ?
C00D N008 C00A N009 -179.2(3) . . . . ?
C00D N008 C00N C00Y 179.1(4) . . . . ?
C00D N008 C00N C015 -2.4(8) . . . . ?
C00E P003 C00B C00L -115.1(4) . . . . ?
C00E P003 C00B C00U 65.1(4) . . . . ?
C00E P003 C00H C00T 159.9(4) . . . . ?
C00E P003 C00H C014 -25.3(4) . . . . ?
C00E C00J C00K C00W 1.4(8) . . . . ?
C00E C00P C019 C00W -0.2(8) . . . . ?
C00F P04 C00G C00M -60.8(4) . . . . ?
C00F P04 C00G C00R 119.8(4) . . . . ?
C00F P04 C00I C016 -165.5(4) . . . . ?
C00F P04 C00I C01K 14.3(6) . . . . ?
C00F C01C C01I C01L -0.4(11) . . . . ?
C00F C01H C01M C01L 2.0(13) . . . . ?
C00G P04 C00F C01C -31.4(5) . . . . ?
C00G P04 C00F C01H 153.7(5) . . . . ?
C00G P04 C00I C016 -60.7(4) . . . . ?
C00G P04 C00I C01K 119.0(5) . . . . ?
C00G C00M C00S C018 -1.2(7) . . . . ?
C00G C00R C01A C018 1.3(8) . . . . ?
C00H P003 C00B C00L -9.9(5) . . . . ?
C00H P003 C00B C00U 170.3(3) . . . . ?
C00H P003 C00E C00J 113.6(4) . . . . ?
C00H P003 C00E C00P -61.7(4) . . . . ?
C00H C00T C01E C01D -1.2(8) . . . . ?
C00H C014 C01F C01D -1.4(9) . . . . ?
C00I P04 C00F C01C 77.9(5) . . . . ?
C00I P04 C00F C01H -96.9(5) . . . . ?
C00I P04 C00G C00M -166.4(4) . . . . ?
C00I P04 C00G C00R 14.2(5) . . . . ?
C00I C016 C01G C01J -1.2(9) . . . . ?
C00I C01K C01N C01J 0.1(15) . . . . ?
C00J C00E C00P C019 -0.2(7) . . . . ?
C00J C00K C00W C019 -1.9(8) . . . . ?
C00K C00W C019 C00P 1.3(8) . . . . ?
C00L C00B C00U C00V -1.7(7) . . . . ?
C00L C00O C00X C00V -1.8(8) . . . . ?
C00M C00G C00R C01A -2.5(7) . . . . ?
C00M C00S C018 C01A -0.2(8) . . . . ?
C00N N008 C00A Ru01 179.1(3) . . . . ?
C00N N008 C00A N009 -1.6(5) . . . . ?
C00N N008 C00D N007 179.8(4) . . . . ?
C00N N008 C00D C012 -2.5(7) . . . . ?
C00N C00Y C013 C00Z 3.1(8) . . . . ?
C00N C015 C01B C00Z 1.0(9) . . . . ?
C00P C00E C00J C00K -0.3(7) . . . . ?
C00Q C010 C012 C00D -1.3(7) . . . . ?
C00R C00G C00M C00S 2.5(7) . . . . ?
C00S C018 C01A C00R 0.1(9) . . . . ?
C00T C00H C014 C01F -0.2(7) . . . . ?
C00U C00B C00L C00O 2.0(7) . . . . ?
C00U C00V C00X C00O 2.0(8) . . . . ?
C00Y N009 C00A Ru01 179.7(4) . . . . ?
C00Y N009 C00A N008 0.7(5) . . . . ?
C00Y C00N C015 C01B -1.2(7) . . . . ?
C011 N009 C00A Ru01 -2.8(7) . . . . ?
C011 N009 C00A N008 178.1(4) . . . . ?
C011 N009 C00Y C00N -177.1(4) . . . . ?
C011 N009 C00Y C013 3.7(8) . . . . ?
C013 C00Z C01B C015 1.3(10) . . . . ?
C014 C00H C00T C01E 1.5(7) . . . . ?
C015 C00N C00Y N009 179.8(4) . . . . ?
C015 C00N C00Y C013 -1.0(7) . . . . ?
C016 C00I C01K C01N -1.1(11) . . . . ?
C016 C01G C01J C01N 0.1(12) . . . . ?
C01B C00Z C013 C00Y -3.3(8) . . . . ?
C01C C00F C01H C01M -1.3(10) . . . . ?
C01C C01I C01L C01M 1.1(12) . . . . ?
C01E C01D C01F C014 1.8(10) . . . . ?
C01F C01D C01E C00T -0.4(10) . . . . ?
C01G C01J C01N C01K 0.4(15) . . . . ?
C01H C00F C01C C01I 0.6(10) . . . . ?
C01I C01L C01M C01H -1.9(14) . . . . ?
C01K C00I C016 C01G 1.6(8) . . . . ?

_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 2.947
_oxdiff_exptl_absorpt_empirical_full_min 0.463

# start Validation Reply Form
_vrf_PLAT910_aks230a2-2c         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 17 Note 
RESPONSE: These low angle reflections are probably missing due to the beamstop.
;
# end Validation Reply Form
