# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_SKP_TN_X22_A
_database_code_depnum_ccdc_archive 'CCDC 2505752'
loop_
_audit_author_name
_audit_author_address
'Dr. Sumanta Kumar Padhi'
;Indian Institute of Technology (ISM), Dhanbad
India
;
_audit_update_record             
;
2025-11-26 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2025-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
loop_
_audit_author_email
sumanta@iitism.ac.in
_chemical_formula_moiety         'C17 H23 Cl N3 Ru, Cl, 3(H2 O)'
_chemical_formula_sum            'C17 H29 Cl2 N3 O3 Ru'
_chemical_formula_weight         495.408
_chemical_oxdiff_formula         'C68 H92 Cl8 N24 Ru4 '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.3950(7)
_cell_length_b                   17.1279(9)
_cell_length_c                   11.6609(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.596(7)
_cell_angle_gamma                90
_cell_volume                     2130.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4785
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.8380
_cell_measurement_theta_min      2.2560
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       block
_exptl_crystal_F_000             1012.721
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_Laue_measured_fraction_full 1.0000
_diffrn_reflns_Laue_measured_fraction_max 0.8425
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10263
_diffrn_reflns_point_group_measured_fraction_full 1.0000
_diffrn_reflns_point_group_measured_fraction_max 0.8425
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.35
_diffrn_reflns_theta_min         2.15
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 0.8425
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  28.00   1.00   21.50    --   13.76 -38.00 -60.00   78
  2  ω      8.00  34.00   1.00   21.50    --   13.76  77.00 150.00   26
  3  ω    -68.00 -42.00   1.00   21.50    --  -15.95 127.00-103.00   26
  4  ω    -82.00  -5.00   1.00   21.50    --  -15.95 -57.00-180.00   77
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0360424000
_diffrn_orient_matrix_UB_12      -0.0323181000
_diffrn_orient_matrix_UB_13      -0.0313181000
_diffrn_orient_matrix_UB_21      0.0481508000
_diffrn_orient_matrix_UB_22      -0.0257185000
_diffrn_orient_matrix_UB_23      0.0349638000
_diffrn_orient_matrix_UB_31      -0.0285303000
_diffrn_orient_matrix_UB_32      -0.0025099000
_diffrn_orient_matrix_UB_33      0.0449692000
_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         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -15
_reflns_limit_k_max              23
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -7
_reflns_number_gt                3737
_reflns_number_total             4931
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.5867
_refine_diff_density_min         -0.4615
_refine_diff_density_rms         0.1067
_refine_ls_d_res_high            0.7250
_refine_ls_d_res_low             9.4748
_refine_ls_goodness_of_fit_ref   1.0322
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    42
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4931
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0337
_refine_ls_restrained_S_all      1.0314
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+1.0839P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0821
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1b
 0.84 with sigma of 0.02
 O1-H1a
 0.84 with sigma of 0.02
 H2b-O2
 0.84 with sigma of 0.02
 O2-H2a
 0.84 with sigma of 0.02
 H2a-H3a
 2.3 with sigma of 0.02
 H1b-H1a
 1.39 with sigma of 0.04
 H2a-H2b
 1.39 with sigma of 0.04
3.a Free rotating group:
 O3(H3a,H3b)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C8(H8a,H8b), C11(H11a,H11b), C6(H6a,H6b), C10(H10a,H10b)
3.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C15(H15), C12(H12), C16(H16), C1(H1), C13(H13), C2(H2), C14(H14),
 C4(H4), C3(H3)
3.d Idealised Me refined as rotating group:
 C9(H9a,H9b,H9c)
;
_atom_sites_solution_primary     dual
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_refinement_flags_posn
Ru1 Ru 0.63817(2) 0.752581(12) 0.473912(19) 0.03196(8) Uani 1.000000 .
Cl2 Cl 0.52593(8) 0.78516(5) 0.26126(7) 0.04940(19) Uani 1.000000 .
Cl1 Cl 0.71880(10) 0.53333(5) 0.82136(9) 0.0717(3) Uani 1.000000 .
N2 N 0.70146(19) 0.64693(12) 0.40599(18) 0.0305(5) Uani 1.000000 .
N1 N 0.8018(2) 0.79135(13) 0.4452(2) 0.0384(5) Uani 1.000000 .
N3 N 0.7262(2) 0.47628(13) 0.4037(2) 0.0427(6) Uani 1.000000 .
C7 C 0.5953(3) 0.59317(16) 0.3398(2) 0.0364(6) Uani 1.000000 .
H7a H 0.5491(3) 0.58099(16) 0.3933(2) 0.0437(7) Uiso 1.000000 R
H7b H 0.5387(3) 0.61996(16) 0.2685(2) 0.0437(7) Uiso 1.000000 R
C8 C 0.6374(3) 0.51784(17) 0.2990(3) 0.0420(7) Uani 1.000000 .
H8a H 0.6770(3) 0.52914(17) 0.2396(3) 0.0503(8) Uiso 1.000000 R
H8b H 0.5651(3) 0.48495(17) 0.2597(3) 0.0503(8) Uiso 1.000000 R
C11 C 0.7928(3) 0.60119(15) 0.5082(2) 0.0356(6) Uani 1.000000 .
H11a H 0.8659(3) 0.63330(15) 0.5481(2) 0.0427(7) Uiso 1.000000 R
H11b H 0.7545(3) 0.58911(15) 0.5684(2) 0.0427(7) Uiso 1.000000 R
O3 O 1.0143(4) 0.47124(17) 1.2106(3) 0.0987(9) Uani 1.000000 .
H3a H 1.056(4) 0.467(2) 1.163(3) 0.1480(14) Uiso 1.000000 DG
H3b H 1.000(5) 0.4243(8) 1.226(5) 0.1480(14) Uiso 1.000000 G
C6 C 0.7656(3) 0.67552(17) 0.3219(2) 0.0403(7) Uani 1.000000 .
H6a H 0.8157(3) 0.63389(17) 0.3061(2) 0.0483(8) Uiso 1.000000 R
H6b H 0.7036(3) 0.69133(17) 0.2443(2) 0.0483(8) Uiso 1.000000 R
C5 C 0.8476(3) 0.74308(16) 0.3794(3) 0.0411(7) Uani 1.000000 .
O1 O 0.6763(4) 0.4145(2) 0.6040(3) 0.1021(12) Uani 1.000000 D
C10 C 0.8344(3) 0.52582(17) 0.4663(3) 0.0442(7) Uani 1.000000 .
H10a H 0.8913(3) 0.49824(17) 0.5365(3) 0.0530(8) Uiso 1.000000 R
H10b H 0.8789(3) 0.53752(17) 0.4111(3) 0.0530(8) Uiso 1.000000 R
C17 C 0.4687(3) 0.73544(19) 0.5193(3) 0.0482(8) Uani 1.000000 .
H17 H 0.3917(3) 0.71409(19) 0.4726(3) 0.0578(9) Uiso 1.000000 R
C15 C 0.6072(4) 0.84846(18) 0.5844(3) 0.0544(9) Uani 1.000000 .
H15 H 0.6214(4) 0.90176(18) 0.5814(3) 0.0653(10) Uiso 1.000000 R
C12 C 0.5643(3) 0.68807(18) 0.5952(3) 0.0465(8) Uani 1.000000 .
H12 H 0.5502(3) 0.63480(18) 0.5987(3) 0.0559(9) Uiso 1.000000 R
C16 C 0.4910(3) 0.81637(19) 0.5146(3) 0.0526(8) Uani 1.000000 .
H16 H 0.4279(3) 0.84856(19) 0.4647(3) 0.0631(10) Uiso 1.000000 R
C1 C 0.8678(3) 0.85645(18) 0.4922(3) 0.0508(8) Uani 1.000000 .
H1 H 0.8364(3) 0.89106(18) 0.5357(3) 0.0609(10) Uiso 1.000000 R
C13 C 0.6813(3) 0.7192(2) 0.6663(3) 0.0487(8) Uani 1.000000 .
H13 H 0.7438(3) 0.6871(2) 0.7173(3) 0.0585(9) Uiso 1.000000 R
C2 C 0.9801(4) 0.8736(2) 0.4782(3) 0.0628(10) Uani 1.000000 .
H2 H 1.0234(4) 0.9189(2) 0.5119(3) 0.0753(12) Uiso 1.000000 R
C14 C 0.7024(3) 0.7992(2) 0.6592(3) 0.0527(8) Uani 1.000000 .
H14 H 0.7803(3) 0.8202(2) 0.7044(3) 0.0632(10) Uiso 1.000000 R
O2 O 0.8058(4) 0.5664(2) 1.1045(4) 0.1125(12) Uani 1.000000 D
C9 C 0.7673(4) 0.4032(2) 0.3634(4) 0.0711(11) Uani 1.000000 .
H9a H 0.6959(5) 0.3702(7) 0.326(2) 0.1066(17) Uiso 1.000000 GR
H9b H 0.807(2) 0.4148(2) 0.3052(19) 0.1066(17) Uiso 1.000000 GR
H9c H 0.8256(19) 0.3770(8) 0.4328(5) 0.1066(17) Uiso 1.000000 GR
C4 C 0.9601(3) 0.75718(19) 0.3637(3) 0.0564(9) Uani 1.000000 .
H4 H 0.9903(3) 0.72242(19) 0.3194(3) 0.0677(11) Uiso 1.000000 R
C3 C 1.0273(4) 0.8233(2) 0.4142(3) 0.0702(11) Uani 1.000000 .
H3 H 1.1037(4) 0.8335(2) 0.4050(3) 0.0843(13) Uiso 1.000000 R
H2a H 0.877(3) 0.538(2) 1.138(3) 0.084(15) Uiso 1.000000 D
H1a H 0.672(5) 0.449(2) 0.652(4) 0.12(2) Uiso 1.000000 D
H2b H 0.770(7) 0.541(5) 1.038(5) 0.36(7) Uiso 1.000000 D
H1b H 0.728(7) 0.422(5) 0.568(8) 0.30(5) Uiso 1.000000 D


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 2.4218(8) . ?
Ru1 N2 2.196(2) . ?
Ru1 N1 2.113(2) . ?
Ru1 C17 2.194(3) . ?
Ru1 C15 2.191(3) . ?
Ru1 C12 2.183(3) . ?
Ru1 C16 2.189(3) . ?
Ru1 C13 2.196(3) . ?
Ru1 C14 2.175(3) . ?
N2 C7 1.500(3) . ?
N2 C11 1.498(3) . ?
N2 C6 1.497(3) . ?
N1 C5 1.352(4) . ?
N1 C1 1.349(4) . ?
N3 C8 1.467(4) . ?
N3 C10 1.463(4) . ?
N3 C9 1.470(4) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.511(4) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C10 1.515(4) . ?
O3 H3a 0.8501 . ?
O3 H3b 0.8501 . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C6 C5 1.490(4) . ?
C5 C4 1.378(4) . ?
O1 H1a 0.829(18) . ?
O1 H1b 0.840(19) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C17 H17 0.9300 . ?
C17 C12 1.396(4) . ?
C17 C16 1.414(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.400(5) . ?
C15 C14 1.409(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.404(4) . ?
C16 H16 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.377(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.399(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.368(5) . ?
C14 H14 0.9300 . ?
O2 H2a 0.909(17) . ?
O2 H2b 0.858(19) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C4 H4 0.9300 . ?
C4 C3 1.378(5) . ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ru1 Cl2 86.72(6) . . ?
N1 Ru1 Cl2 86.73(6) . . ?
N1 Ru1 N2 77.41(8) . . ?
C17 Ru1 Cl2 94.89(9) . . ?
C17 Ru1 N2 113.90(10) . . ?
C17 Ru1 N1 168.63(10) . . ?
C15 Ru1 Cl2 107.04(10) . . ?
C15 Ru1 N2 166.12(11) . . ?
C15 Ru1 N1 101.01(11) . . ?
C15 Ru1 C17 67.73(12) . . ?
C12 Ru1 Cl2 126.50(9) . . ?
C12 Ru1 N2 93.84(9) . . ?
C12 Ru1 N1 145.50(11) . . ?
C12 Ru1 C17 37.20(12) . . ?
C12 Ru1 C15 79.63(11) . . ?
C16 Ru1 Cl2 86.44(9) . . ?
C16 Ru1 N2 149.68(11) . . ?
C16 Ru1 N1 131.54(11) . . ?
C16 Ru1 C17 37.64(11) . . ?
C16 Ru1 C15 37.28(12) . . ?
C16 Ru1 C12 67.23(12) . . ?
C13 Ru1 Cl2 162.47(9) . . ?
C13 Ru1 N2 99.79(10) . . ?
C13 Ru1 N1 110.51(11) . . ?
C13 Ru1 C17 67.58(13) . . ?
C13 Ru1 C15 67.61(12) . . ?
C13 Ru1 C12 37.41(12) . . ?
C13 Ru1 C16 79.74(12) . . ?
C14 Ru1 Cl2 143.58(10) . . ?
C14 Ru1 N2 128.49(11) . . ?
C14 Ru1 N1 91.96(11) . . ?
C14 Ru1 C17 80.04(12) . . ?
C14 Ru1 C15 37.65(12) . . ?
C14 Ru1 C12 67.31(12) . . ?
C14 Ru1 C16 67.51(13) . . ?
C14 Ru1 C13 37.32(13) . . ?
C7 N2 Ru1 112.57(15) . . ?
C11 N2 Ru1 111.60(15) . . ?
C11 N2 C7 107.3(2) . . ?
C6 N2 Ru1 105.36(15) . . ?
C6 N2 C7 110.8(2) . . ?
C6 N2 C11 109.3(2) . . ?
C5 N1 Ru1 115.86(18) . . ?
C1 N1 Ru1 126.3(2) . . ?
C1 N1 C5 117.7(3) . . ?
C10 N3 C8 110.3(2) . . ?
C9 N3 C8 110.5(2) . . ?
C9 N3 C10 110.2(3) . . ?
H7a C7 N2 108.87(13) . . ?
H7b C7 N2 108.87(13) . . ?
H7b C7 H7a 107.7 . . ?
C8 C7 N2 113.5(2) . . ?
C8 C7 H7a 108.87(15) . . ?
C8 C7 H7b 108.87(15) . . ?
C7 C8 N3 110.8(2) . . ?
H8a C8 N3 109.49(14) . . ?
H8a C8 C7 109.49(15) . . ?
H8b C8 N3 109.49(15) . . ?
H8b C8 C7 109.49(15) . . ?
H8b C8 H8a 108.1 . . ?
H11a C11 N2 108.89(13) . . ?
H11b C11 N2 108.89(13) . . ?
H11b C11 H11a 107.7 . . ?
C10 C11 N2 113.4(2) . . ?
C10 C11 H11a 108.89(15) . . ?
C10 C11 H11b 108.89(15) . . ?
H3b O3 H3a 104.5 . . ?
H6a C6 N2 109.79(14) . . ?
H6b C6 N2 109.79(14) . . ?
H6b C6 H6a 108.2 . . ?
C5 C6 N2 109.4(2) . . ?
C5 C6 H6a 109.79(16) . . ?
C5 C6 H6b 109.79(16) . . ?
C6 C5 N1 115.1(2) . . ?
C4 C5 N1 122.1(3) . . ?
C4 C5 C6 122.8(3) . . ?
H1b O1 H1a 116(5) . . ?
C11 C10 N3 110.5(2) . . ?
H10a C10 N3 109.55(15) . . ?
H10a C10 C11 109.55(15) . . ?
H10b C10 N3 109.55(15) . . ?
H10b C10 C11 109.55(15) . . ?
H10b C10 H10a 108.1 . . ?
H17 C17 Ru1 129.86(9) . . ?
C12 C17 Ru1 71.00(17) . . ?
C12 C17 H17 120.52(19) . . ?
C16 C17 Ru1 71.00(18) . . ?
C16 C17 H17 120.5(2) . . ?
C16 C17 C12 119.0(3) . . ?
H15 C15 Ru1 130.36(9) . . ?
C16 C15 Ru1 71.28(17) . . ?
C16 C15 H15 120.3(2) . . ?
C14 C15 Ru1 70.55(16) . . ?
C14 C15 H15 120.3(2) . . ?
C14 C15 C16 119.4(3) . . ?
C17 C12 Ru1 71.80(17) . . ?
H12 C12 Ru1 129.62(8) . . ?
H12 C12 C17 119.33(19) . . ?
C13 C12 Ru1 71.79(17) . . ?
C13 C12 C17 121.3(3) . . ?
C13 C12 H12 119.33(19) . . ?
C17 C16 Ru1 71.36(17) . . ?
C15 C16 Ru1 71.43(18) . . ?
C15 C16 C17 120.5(3) . . ?
H16 C16 Ru1 130.03(9) . . ?
H16 C16 C17 119.7(2) . . ?
H16 C16 C15 119.7(2) . . ?
H1 C1 N1 118.76(18) . . ?
C2 C1 N1 122.5(3) . . ?
C2 C1 H1 118.8(2) . . ?
C12 C13 Ru1 70.80(16) . . ?
H13 C13 Ru1 130.76(9) . . ?
H13 C13 C12 120.50(19) . . ?
C14 C13 Ru1 70.51(17) . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5(2) . . ?
H2 C2 C1 120.3(2) . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3(2) . . ?
C15 C14 Ru1 71.80(17) . . ?
C13 C14 Ru1 72.18(16) . . ?
C13 C14 C15 120.8(3) . . ?
H14 C14 Ru1 128.75(9) . . ?
H14 C14 C15 119.6(2) . . ?
H14 C14 C13 119.6(2) . . ?
H2b O2 H2a 101(4) . . ?
H9a C9 N3 109.5 . . ?
H9b C9 N3 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 N3 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H4 C4 C5 120.32(19) . . ?
C3 C4 C5 119.4(3) . . ?
C3 C4 H4 120.3(2) . . ?
C4 C3 C2 119.0(3) . . ?
H3 C3 C2 120.5(2) . . ?
H3 C3 C4 120.5(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N2 C7 C8 -176.49(17) . . . . ?
Ru1 N2 C11 C10 177.35(17) . . . . ?
Ru1 N2 C6 C5 43.78(17) . . . . ?
Ru1 N1 C5 C6 8.5(2) . . . . ?
Ru1 N1 C5 C4 -173.6(2) . . . . ?
Ru1 N1 C1 C2 173.7(3) . . . . ?
Ru1 C17 C12 C13 54.18(19) . . . . ?
Ru1 C17 C16 C15 -53.9(2) . . . . ?
Ru1 C15 C16 C17 53.9(2) . . . . ?
Ru1 C15 C14 C13 -55.18(19) . . . . ?
Ru1 C12 C17 C16 -54.27(19) . . . . ?
Ru1 C12 C13 C14 53.33(18) . . . . ?
Ru1 C16 C17 C12 54.27(19) . . . . ?
Ru1 C16 C15 C14 -53.56(19) . . . . ?
Ru1 C13 C12 C17 -54.18(19) . . . . ?
Ru1 C13 C14 C15 55.0(2) . . . . ?
Ru1 C14 C15 C16 53.90(19) . . . . ?
Ru1 C14 C13 C12 -53.47(19) . . . . ?
N2 C7 C8 N3 57.0(2) . . . . ?
N2 C11 C10 N3 -57.6(2) . . . . ?
N2 C6 C5 N1 -36.3(3) . . . . ?
N2 C6 C5 C4 145.8(2) . . . . ?
N1 C5 C4 C3 -1.4(4) . . . . ?
N1 C1 C2 C3 0.1(4) . . . . ?
C6 C5 C4 C3 176.4(3) . . . . ?
C5 C4 C3 C2 -0.4(4) . . . . ?
C17 C12 C13 C14 -0.8(3) . . . . ?
C17 C16 C15 C14 0.3(3) . . . . ?
C15 C14 C13 C12 1.5(3) . . . . ?
C1 C2 C3 C4 1.0(4) . . . . ?


_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 1.435
_oxdiff_exptl_absorpt_empirical_full_min 0.763
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
O1 H1a 1 0.8400 0.0200 0.0106
O1 H1b 1 0.8400 0.0200 0.0004
O2 H2a 1 0.8400 0.0200 -0.0693
H2a H3a 1 2.3000 0.0200 0.0016
H2a H2b 1 1.3900 0.0400 0.0256
H2b O2 1 0.8400 0.0200 -0.0180
H1b H1a 1 1.3900 0.0400 -0.0241

####################################################################### 
# 
# 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_SKP_TN_X_25_R_A
_database_code_depnum_ccdc_archive 'CCDC 2505753'
loop_
_audit_author_name
_audit_author_address
'Dr. Sumanta Kumar Padhi'
;Indian Institute of Technology (ISM), Dhanbad
India
;
_audit_update_record             
;
2025-11-26 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2025-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
loop_
_audit_author_email
sumanta@iitism.ac.in
_chemical_formula_moiety         
'C17 H21 Cl N2 Ru, C17 H19 Cl N2 Ru, 2(F6 P), 1[OH2]'
_chemical_formula_sum            'C34 H40 Cl2 F12 N4 P2 Ru2'
_chemical_formula_weight         1067.687
_chemical_oxdiff_formula         'C H N Ru Cl P F'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   9.4601(16)
_cell_length_b                   15.895(2)
_cell_length_c                   26.358(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.147(17)
_cell_angle_gamma                90
_cell_volume                     3953.0(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2667
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.9250
_cell_measurement_theta_min      2.5610
_exptl_absorpt_coefficient_mu    1.069
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       block
_exptl_crystal_F_000             2121.616
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.1655
_diffrn_reflns_Laue_measured_fraction_full 0.9690
_diffrn_reflns_Laue_measured_fraction_max 0.9690
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            18943
_diffrn_reflns_point_group_measured_fraction_full 0.9690
_diffrn_reflns_point_group_measured_fraction_max 0.9690
_diffrn_reflns_theta_full        24.9995
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.01
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9690
_diffrn_measured_fraction_theta_max 0.9690
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00   9.00   1.00   55.50    --  -16.64 -77.00-150.00   39
  2  ω    -81.00   0.00   1.00   55.50    --  -16.64 -57.00   0.00   81
  3  ω    -83.00   5.00   1.00   55.50    --  -16.64 -19.00  60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0027701000
_diffrn_orient_matrix_UB_12      -0.0108895000
_diffrn_orient_matrix_UB_13      0.0260636000
_diffrn_orient_matrix_UB_21      0.0751139000
_diffrn_orient_matrix_UB_22      -0.0008729000
_diffrn_orient_matrix_UB_23      0.0027822000
_diffrn_orient_matrix_UB_31      0.0008515000
_diffrn_orient_matrix_UB_32      0.0432934000
_diffrn_orient_matrix_UB_33      0.0066165000
_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         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              18
_reflns_limit_k_min              0
_reflns_limit_l_max              31
_reflns_limit_l_min              0
_reflns_number_gt                4075
_reflns_number_total             6741
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.0587
_refine_diff_density_min         -1.0718
_refine_diff_density_rms         0.2635
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             10.1295
_refine_ls_goodness_of_fit_ref   0.9069
_refine_ls_matrix_type           full
_refine_ls_number_constraints    68
_refine_ls_number_parameters     505
_refine_ls_number_reflns         6741
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1113
_refine_ls_R_factor_gt           0.0503
_refine_ls_restrained_S_all      0.9069
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0526
_refine_ls_wR_factor_ref         0.0663
_olex2_refinement_description    
;
;
_atom_sites_solution_primary     iterative
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Ru4 Ru -0.39508(4) 0.36631(2) 0.138230(19) 0.03162(13) Uani 1.000000
Ru1 Ru 0.52149(4) 0.41294(2) 0.390202(19) 0.03180(14) Uani 1.000000
Cl2 Cl 0.58000(14) 0.34024(8) 0.46919(6) 0.0452(4) Uani 1.000000
Cl1 Cl -0.46675(15) 0.44710(8) 0.20971(6) 0.0518(4) Uani 1.000000
P1 P 0.11678(17) 0.23199(9) 0.24682(9) 0.0480(5) Uani 1.000000
P2 P 1.09531(19) 0.23177(11) 0.49771(10) 0.0626(6) Uani 1.000000
F6 F 0.0075(4) 0.30321(19) 0.26082(15) 0.0806(13) Uani 1.000000
N1 N -0.4764(5) 0.4684(2) 0.09412(18) 0.0344(12) Uani 1.000000
N3 N 0.5910(4) 0.3031(2) 0.35511(18) 0.0336(12) Uani 1.000000
F5 F -0.0073(3) 0.16497(19) 0.24539(16) 0.0797(13) Uani 1.000000
F3 F 0.2400(4) 0.2995(2) 0.24805(16) 0.0883(13) Uani 1.000000
N4 N 0.7492(4) 0.4356(2) 0.38671(18) 0.0343(12) Uani 1.000000
F2 F 0.1502(4) 0.2146(2) 0.30644(16) 0.0797(12) Uani 1.000000
F1 F 0.2262(3) 0.1613(2) 0.23347(17) 0.0927(15) Uani 1.000000
N2 N -0.2131(4) 0.4500(2) 0.13618(18) 0.0334(12) Uani 1.000000
F4 F 0.0829(4) 0.2504(2) 0.18796(16) 0.0740(12) Uani 1.000000
C22 C 0.7325(5) 0.2886(3) 0.3605(2) 0.0336(15) Uani 1.000000
C18 C 0.5043(6) 0.2467(3) 0.3286(2) 0.0406(16) Uani 1.000000
C4 C -0.4500(6) 0.6133(3) 0.0736(2) 0.0455(17) Uani 1.000000
H4 H -0.3963(6) 0.6623(3) 0.0756(2) 0.055(2) Uiso 1.000000
C7 C -0.1307(5) 0.4314(3) 0.0912(2) 0.0461(17) Uani 1.000000
H7a H -0.1081(5) 0.3719(3) 0.0912(2) 0.055(2) Uiso 1.000000
H7b H -0.1900(5) 0.4433(3) 0.0605(2) 0.055(2) Uiso 1.000000
C23 C 0.8190(5) 0.3507(3) 0.3913(2) 0.0373(15) Uani 1.000000
H23a H 0.8275(5) 0.3333(3) 0.4266(2) 0.0447(18) Uiso 1.000000
H23b H 0.9134(5) 0.3537(3) 0.3793(2) 0.0447(18) Uiso 1.000000
C24 C 0.8078(5) 0.4909(3) 0.4293(2) 0.0432(17) Uani 1.000000
H24a H 0.7956(5) 0.4629(3) 0.4614(2) 0.052(2) Uiso 1.000000
H24b H 0.7538(5) 0.5428(3) 0.4289(2) 0.052(2) Uiso 1.000000
C5 C -0.4028(6) 0.5407(3) 0.0979(2) 0.0368(16) Uani 1.000000
C20 C 0.7013(6) 0.1608(3) 0.3125(2) 0.0474(18) Uani 1.000000
H20 H 0.7402(6) 0.1138(3) 0.2978(2) 0.057(2) Uiso 1.000000
C17 C -0.3357(6) 0.2625(3) 0.0882(3) 0.0422(17) Uani 1.000000
H17 H -0.2860(6) 0.2631(3) 0.0591(3) 0.051(2) Uiso 1.000000
C21 C 0.7880(5) 0.2169(3) 0.3399(2) 0.0450(18) Uani 1.000000
H21 H 0.8848(5) 0.2063(3) 0.3445(2) 0.054(2) Uiso 1.000000
C19 C 0.5556(6) 0.1746(3) 0.3069(2) 0.0450(17) Uani 1.000000
C32 C 0.2932(6) 0.4007(4) 0.3720(4) 0.064(2) Uani 1.000000
H32 H 0.2361(6) 0.3532(4) 0.3680(4) 0.076(3) Uiso 1.000000
C16 C -0.4828(6) 0.2725(3) 0.0848(3) 0.0463(18) Uani 1.000000
H16 H -0.5308(6) 0.2812(3) 0.0532(3) 0.056(2) Uiso 1.000000
C3 C -0.5808(7) 0.6107(4) 0.0461(3) 0.060(2) Uani 1.000000
H3 H -0.6169(7) 0.6590(4) 0.0300(3) 0.072(2) Uiso 1.000000
C13 C -0.3404(7) 0.2502(3) 0.1808(3) 0.0490(19) Uani 1.000000
H13 H -0.2918(7) 0.2430(3) 0.2125(3) 0.059(2) Uiso 1.000000
C11 C -0.1165(5) 0.4400(3) 0.1838(2) 0.0414(16) Uani 1.000000
H11a H -0.1669(5) 0.4576(3) 0.2128(2) 0.0497(19) Uiso 1.000000
H11b H -0.0932(5) 0.3809(3) 0.1883(2) 0.0497(19) Uiso 1.000000
C28 C 0.7811(5) 0.4761(3) 0.3372(2) 0.0395(16) Uani 1.000000
H28a H 0.7511(5) 0.4381(3) 0.3097(2) 0.0475(19) Uiso 1.000000
H28b H 0.7250(5) 0.5269(3) 0.3328(2) 0.0475(19) Uiso 1.000000
C31 C 0.3527(6) 0.4347(4) 0.3293(3) 0.0530(19) Uani 1.000000
C1 C -0.6028(6) 0.4687(3) 0.0666(2) 0.0466(17) Uani 1.000000
H1 H -0.6552(6) 0.4191(3) 0.0641(2) 0.056(2) Uiso 1.000000
C12 C -0.2646(6) 0.2518(3) 0.1359(3) 0.0432(18) Uani 1.000000
H12 H -0.1666(6) 0.2456(3) 0.1386(3) 0.052(2) Uiso 1.000000
C6 C -0.2713(5) 0.5387(3) 0.1318(2) 0.0426(16) Uani 1.000000
H6a H -0.2012(5) 0.5754(3) 0.1183(2) 0.051(2) Uiso 1.000000
H6b H -0.2909(5) 0.5591(3) 0.1652(2) 0.051(2) Uiso 1.000000
C34 C 0.4001(7) 0.5113(4) 0.4267(3) 0.060(2) Uani 1.000000
H34 H 0.4139(7) 0.5373(4) 0.4583(3) 0.072(2) Uiso 1.000000
C33 C 0.3173(6) 0.4364(4) 0.4204(3) 0.067(2) Uani 1.000000
H33 H 0.2796(6) 0.4114(4) 0.4484(3) 0.080(3) Uiso 1.000000
F12 F 1.0199(6) 0.3162(2) 0.4956(2) 0.173(3) Uani 1.000000
C25 C 0.9628(5) 0.5118(3) 0.4263(2) 0.0490(18) Uani 1.000000
H25a H 1.0182(5) 0.4606(3) 0.4305(2) 0.059(2) Uiso 1.000000
H25b H 0.9927(5) 0.5495(3) 0.4540(2) 0.059(2) Uiso 1.000000
F7 F 1.1704(6) 0.1446(4) 0.4970(2) 0.183(3) Uani 1.000000
C30 C 0.4349(6) 0.5079(4) 0.3357(3) 0.0533(19) Uani 1.000000
H30 H 0.4728(6) 0.5322(4) 0.3076(3) 0.064(2) Uiso 1.000000
C29 C 0.4606(6) 0.5446(3) 0.3833(3) 0.060(2) Uani 1.000000
H29 H 0.5184(6) 0.5919(3) 0.3867(3) 0.072(3) Uiso 1.000000
C14 C -0.4882(7) 0.2594(3) 0.1772(3) 0.050(2) Uani 1.000000
C8 C 0.0065(6) 0.4815(3) 0.0899(3) 0.0517(18) Uani 1.000000
H8a H 0.0566(6) 0.4640(3) 0.0608(3) 0.062(2) Uiso 1.000000
H8b H -0.0155(6) 0.5409(3) 0.0861(3) 0.062(2) Uiso 1.000000
C27 C 0.9355(5) 0.4985(3) 0.3325(2) 0.0512(19) Uani 1.000000
H27a H 0.9448(5) 0.5281(3) 0.3008(2) 0.061(2) Uiso 1.000000
H27b H 0.9913(5) 0.4473(3) 0.3319(2) 0.061(2) Uiso 1.000000
C15 C -0.5595(6) 0.2695(3) 0.1286(3) 0.053(2) Uani 1.000000
H15 H -0.6578(6) 0.2742(3) 0.1255(3) 0.064(3) Uiso 1.000000
C26 C 0.9916(6) 0.5529(3) 0.3762(3) 0.053(2) Uani 1.000000
H26a H 0.9463(6) 0.6077(3) 0.3738(3) 0.064(2) Uiso 1.000000
H26b H 1.0928(6) 0.5610(3) 0.3746(3) 0.064(2) Uiso 1.000000
C2 C -0.6561(6) 0.5382(4) 0.0424(2) 0.0551(19) Uani 1.000000
H2 H -0.7431(6) 0.5362(4) 0.0236(2) 0.066(2) Uiso 1.000000
C9 C 0.1002(6) 0.4681(3) 0.1381(3) 0.059(2) Uani 1.000000
H9a H 0.1309(6) 0.4099(3) 0.1402(3) 0.070(2) Uiso 1.000000
H9b H 0.1837(6) 0.5034(3) 0.1377(3) 0.070(2) Uiso 1.000000
C10 C 0.0193(6) 0.4897(3) 0.1834(3) 0.058(2) Uani 1.000000
H10a H 0.0780(6) 0.4780(3) 0.2144(3) 0.070(2) Uiso 1.000000
H10b H -0.0026(6) 0.5493(3) 0.1829(3) 0.070(2) Uiso 1.000000
F8 F 1.0895(5) 0.2231(3) 0.5570(2) 0.1251(18) Uani 1.000000
F10 F 1.0997(5) 0.2368(3) 0.4375(2) 0.1315(19) Uani 1.000000
F11 F 0.9524(4) 0.1841(3) 0.4888(2) 0.137(2) Uani 1.000000
F9 F 1.2359(6) 0.2759(4) 0.5064(3) 0.246(4) Uani 1.000000


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru4 Cl1 2.4172(16) . ?
Ru4 N1 2.109(4) . ?
Ru4 N2 2.179(4) . ?
Ru4 C17 2.209(5) . ?
Ru4 C16 2.173(5) . ?
Ru4 C13 2.203(5) . ?
Ru4 C12 2.203(5) . ?
Ru4 C14 2.202(5) . ?
Ru4 C15 2.190(5) . ?
Ru1 Cl2 2.4103(16) . ?
Ru1 N3 2.103(4) . ?
Ru1 N4 2.193(4) . ?
Ru1 C32 2.187(6) . ?
Ru1 C31 2.208(6) . ?
Ru1 C34 2.202(5) . ?
Ru1 C33 2.174(6) . ?
Ru1 C30 2.201(6) . ?
Ru1 C29 2.175(5) . ?
P1 F6 1.594(3) . ?
P1 F5 1.584(3) . ?
P1 F3 1.582(3) . ?
P1 F2 1.604(4) . ?
P1 F1 1.585(3) . ?
P1 F4 1.589(4) . ?
P2 F12 1.520(4) . ?
P2 F7 1.557(5) . ?
P2 F8 1.574(5) . ?
P2 F10 1.593(5) . ?
P2 F11 1.552(4) . ?
P2 F9 1.506(4) . ?
N1 C5 1.344(6) . ?
N1 C1 1.353(6) . ?
N3 C22 1.355(5) . ?
N3 C18 1.372(6) . ?
N4 C23 1.503(5) . ?
N4 C24 1.501(6) . ?
N4 C28 1.505(6) . ?
N2 C7 1.495(6) . ?
N2 C11 1.507(6) . ?
N2 C6 1.515(5) . ?
C22 C23 1.486(6) . ?
C22 C21 1.383(6) . ?
C18 C19 1.384(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(7) . ?
C4 C3 1.389(7) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.526(6) . ?
C23 H23a 0.9700 . ?
C23 H23b 0.9700 . ?
C24 H24a 0.9700 . ?
C24 H24b 0.9700 . ?
C24 C25 1.511(6) . ?
C5 C6 1.478(7) . ?
C20 H20 0.9300 . ?
C20 C21 1.378(7) . ?
C20 C19 1.393(6) . ?
C17 H17 0.9300 . ?
C17 C16 1.397(7) . ?
C17 C12 1.393(8) . ?
C21 H21 0.9300 . ?
C32 H32 0.9300 . ?
C32 C31 1.402(9) . ?
C32 C33 1.401(9) . ?
C16 H16 0.9300 . ?
C16 C15 1.407(8) . ?
C3 H3 0.9300 . ?
C3 C2 1.354(7) . ?
C13 H13 0.9300 . ?
C13 C12 1.427(8) . ?
C13 C14 1.402(7) . ?
C11 H11a 0.9700 . ?
C11 H11b 0.9700 . ?
C11 C10 1.508(6) . ?
C28 H28a 0.9700 . ?
C28 H28b 0.9700 . ?
C28 C27 1.517(6) . ?
C31 C30 1.403(8) . ?
C1 H1 0.9300 . ?
C1 C2 1.354(7) . ?
C12 H12 0.9300 . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C34 H34 0.9300 . ?
C34 C33 1.428(8) . ?
C34 C29 1.420(9) . ?
C33 H33 0.9300 . ?
C25 H25a 0.9700 . ?
C25 H25b 0.9700 . ?
C25 C26 1.516(7) . ?
C30 H30 0.9300 . ?
C30 C29 1.389(8) . ?
C29 H29 0.9300 . ?
C14 C15 1.414(8) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C8 C9 1.511(8) . ?
C27 H27a 0.9700 . ?
C27 H27b 0.9700 . ?
C27 C26 1.506(7) . ?
C15 H15 0.9300 . ?
C26 H26a 0.9700 . ?
C26 H26b 0.9700 . ?
C2 H2 0.9300 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C9 C10 1.504(7) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru4 Cl1 84.78(13) . . ?
N2 Ru4 Cl1 87.81(12) . . ?
N2 Ru4 N1 76.95(17) . . ?
C17 Ru4 Cl1 163.61(17) . . ?
C17 Ru4 N1 110.1(2) . . ?
C17 Ru4 N2 101.85(18) . . ?
C16 Ru4 Cl1 138.90(18) . . ?
C16 Ru4 N1 93.7(2) . . ?
C16 Ru4 N2 131.9(2) . . ?
C16 Ru4 C17 37.18(18) . . ?
C13 Ru4 Cl1 96.70(18) . . ?
C13 Ru4 N1 171.4(2) . . ?
C13 Ru4 N2 111.6(2) . . ?
C13 Ru4 C17 67.5(2) . . ?
C13 Ru4 C16 79.6(2) . . ?
C12 Ru4 Cl1 130.5(2) . . ?
C12 Ru4 N1 143.5(2) . . ?
C12 Ru4 N2 93.34(18) . . ?
C12 Ru4 C17 36.8(2) . . ?
C12 Ru4 C16 66.7(2) . . ?
C12 Ru4 C13 37.8(2) . . ?
C14 Ru4 Cl1 84.36(17) . . ?
C14 Ru4 N1 135.1(2) . . ?
C14 Ru4 N2 145.7(2) . . ?
C14 Ru4 C17 80.2(2) . . ?
C14 Ru4 C16 68.0(2) . . ?
C14 Ru4 C13 37.11(19) . . ?
C14 Ru4 C12 67.6(2) . . ?
C15 Ru4 Cl1 103.09(19) . . ?
C15 Ru4 N1 104.4(2) . . ?
C15 Ru4 N2 169.1(2) . . ?
C15 Ru4 C17 67.4(2) . . ?
C15 Ru4 C16 37.6(2) . . ?
C15 Ru4 C13 67.0(2) . . ?
C15 Ru4 C12 79.1(2) . . ?
C15 Ru4 C14 37.6(2) . . ?
N3 Ru1 Cl2 85.55(13) . . ?
N4 Ru1 Cl2 87.13(12) . . ?
N4 Ru1 N3 77.19(15) . . ?
C32 Ru1 Cl2 108.0(2) . . ?
C32 Ru1 N3 99.5(2) . . ?
C32 Ru1 N4 164.4(3) . . ?
C31 Ru1 Cl2 144.3(2) . . ?
C31 Ru1 N3 92.46(19) . . ?
C31 Ru1 N4 127.2(2) . . ?
C31 Ru1 C32 37.2(2) . . ?
C34 Ru1 Cl2 93.3(2) . . ?
C34 Ru1 N3 166.2(2) . . ?
C34 Ru1 N4 116.6(2) . . ?
C34 Ru1 C32 67.7(2) . . ?
C34 Ru1 C31 80.5(2) . . ?
C33 Ru1 Cl2 85.43(19) . . ?
C33 Ru1 N3 128.2(2) . . ?
C33 Ru1 N4 152.7(3) . . ?
C33 Ru1 C32 37.5(2) . . ?
C33 Ru1 C31 68.0(3) . . ?
C33 Ru1 C34 38.1(2) . . ?
C30 Ru1 Cl2 160.76(19) . . ?
C30 Ru1 N3 113.3(2) . . ?
C30 Ru1 N4 100.41(19) . . ?
C30 Ru1 C32 66.6(2) . . ?
C30 Ru1 C31 37.1(2) . . ?
C30 Ru1 C34 67.5(2) . . ?
C30 Ru1 C33 79.8(2) . . ?
C29 Ru1 Cl2 125.2(2) . . ?
C29 Ru1 N3 148.3(3) . . ?
C29 Ru1 N4 95.38(19) . . ?
C29 Ru1 C32 79.4(2) . . ?
C29 Ru1 C31 67.4(2) . . ?
C29 Ru1 C34 37.9(2) . . ?
C29 Ru1 C33 68.2(2) . . ?
C29 Ru1 C30 37.0(2) . . ?
F5 P1 F6 89.50(19) . . ?
F3 P1 F6 90.2(2) . . ?
F3 P1 F5 179.6(2) . . ?
F2 P1 F6 88.9(2) . . ?
F2 P1 F5 90.0(2) . . ?
F2 P1 F3 90.2(2) . . ?
F1 P1 F6 179.4(3) . . ?
F1 P1 F5 90.70(19) . . ?
F1 P1 F3 89.6(2) . . ?
F1 P1 F2 90.5(2) . . ?
F4 P1 F6 90.4(2) . . ?
F4 P1 F5 90.2(2) . . ?
F4 P1 F3 89.5(2) . . ?
F4 P1 F2 179.2(2) . . ?
F4 P1 F1 90.2(2) . . ?
F7 P2 F12 177.1(4) . . ?
F8 P2 F12 93.7(3) . . ?
F8 P2 F7 89.0(3) . . ?
F10 P2 F12 88.0(3) . . ?
F10 P2 F7 89.4(3) . . ?
F10 P2 F8 177.8(3) . . ?
F11 P2 F12 91.4(3) . . ?
F11 P2 F7 87.5(3) . . ?
F11 P2 F8 90.8(3) . . ?
F11 P2 F10 87.7(3) . . ?
F9 P2 F12 90.1(4) . . ?
F9 P2 F7 91.0(4) . . ?
F9 P2 F8 89.1(3) . . ?
F9 P2 F10 92.4(3) . . ?
F9 P2 F11 178.5(4) . . ?
C5 N1 Ru4 116.8(4) . . ?
C1 N1 Ru4 124.8(3) . . ?
C1 N1 C5 118.0(4) . . ?
C22 N3 Ru1 115.7(3) . . ?
C18 N3 Ru1 124.9(3) . . ?
C18 N3 C22 119.4(4) . . ?
C23 N4 Ru1 106.0(3) . . ?
C24 N4 Ru1 112.0(3) . . ?
C24 N4 C23 109.3(4) . . ?
C28 N4 Ru1 111.4(3) . . ?
C28 N4 C23 109.8(4) . . ?
C28 N4 C24 108.2(4) . . ?
C7 N2 Ru4 110.9(3) . . ?
C11 N2 Ru4 110.4(3) . . ?
C11 N2 C7 108.7(4) . . ?
C6 N2 Ru4 106.6(3) . . ?
C6 N2 C7 109.3(4) . . ?
C6 N2 C11 110.9(4) . . ?
C23 C22 N3 116.4(4) . . ?
C21 C22 N3 120.0(5) . . ?
C21 C22 C23 123.5(5) . . ?
C19 C18 N3 122.5(5) . . ?
C5 C4 H4 121.1(3) . . ?
C3 C4 H4 121.1(3) . . ?
C3 C4 C5 117.7(5) . . ?
H7a C7 N2 108.7(3) . . ?
H7b C7 N2 108.7(3) . . ?
H7b C7 H7a 107.6 . . ?
C8 C7 N2 114.1(4) . . ?
C8 C7 H7a 108.7(3) . . ?
C8 C7 H7b 108.7(3) . . ?
C22 C23 N4 109.4(4) . . ?
H23a C23 N4 109.8(3) . . ?
H23a C23 C22 109.8(3) . . ?
H23b C23 N4 109.8(2) . . ?
H23b C23 C22 109.8(3) . . ?
H23b C23 H23a 108.3 . . ?
H24a C24 N4 108.9(3) . . ?
H24b C24 N4 108.9(2) . . ?
H24b C24 H24a 107.7 . . ?
C25 C24 N4 113.4(4) . . ?
C25 C24 H24a 108.9(3) . . ?
C25 C24 H24b 108.9(3) . . ?
C4 C5 N1 122.2(5) . . ?
C6 C5 N1 115.8(5) . . ?
C6 C5 C4 122.0(5) . . ?
C21 C20 H20 120.0(3) . . ?
C19 C20 H20 120.0(3) . . ?
C19 C20 C21 120.1(5) . . ?
H17 C17 Ru4 130.69(15) . . ?
C16 C17 Ru4 70.0(3) . . ?
C16 C17 H17 120.5(4) . . ?
C12 C17 Ru4 71.3(3) . . ?
C12 C17 H17 120.5(4) . . ?
C12 C17 C16 119.0(6) . . ?
C20 C21 C22 120.6(5) . . ?
H21 C21 C22 119.7(3) . . ?
H21 C21 C20 119.7(3) . . ?
C20 C19 C18 117.4(5) . . ?
H32 C32 Ru1 130.75(15) . . ?
C31 C32 Ru1 72.2(4) . . ?
C31 C32 H32 119.1(4) . . ?
C33 C32 Ru1 70.8(4) . . ?
C33 C32 H32 119.1(4) . . ?
C33 C32 C31 121.8(6) . . ?
C17 C16 Ru4 72.8(3) . . ?
H16 C16 Ru4 128.07(15) . . ?
H16 C16 C17 119.5(4) . . ?
C15 C16 Ru4 71.8(4) . . ?
C15 C16 C17 120.9(6) . . ?
C15 C16 H16 119.5(4) . . ?
H3 C3 C4 119.8(3) . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8(4) . . ?
H13 C13 Ru4 130.01(16) . . ?
C12 C13 Ru4 71.1(3) . . ?
C12 C13 H13 120.0(4) . . ?
C14 C13 Ru4 71.4(3) . . ?
C14 C13 H13 120.0(4) . . ?
C14 C13 C12 120.0(6) . . ?
H11a C11 N2 108.8(3) . . ?
H11b C11 N2 108.8(2) . . ?
H11b C11 H11a 107.7 . . ?
C10 C11 N2 113.9(5) . . ?
C10 C11 H11a 108.8(3) . . ?
C10 C11 H11b 108.8(3) . . ?
H28a C28 N4 108.5(3) . . ?
H28b C28 N4 108.5(2) . . ?
H28b C28 H28a 107.5 . . ?
C27 C28 N4 115.2(5) . . ?
C27 C28 H28a 108.5(3) . . ?
C27 C28 H28b 108.5(3) . . ?
C32 C31 Ru1 70.6(4) . . ?
C30 C31 Ru1 71.2(3) . . ?
C30 C31 C32 118.3(7) . . ?
H1 C1 N1 118.7(3) . . ?
C2 C1 N1 122.6(5) . . ?
C2 C1 H1 118.7(4) . . ?
C17 C12 Ru4 71.8(3) . . ?
C13 C12 Ru4 71.1(3) . . ?
C13 C12 C17 120.8(6) . . ?
H12 C12 Ru4 130.03(14) . . ?
H12 C12 C17 119.6(4) . . ?
H12 C12 C13 119.6(4) . . ?
C5 C6 N2 110.6(4) . . ?
H6a C6 N2 109.5(2) . . ?
H6a C6 C5 109.5(3) . . ?
H6b C6 N2 109.5(3) . . ?
H6b C6 C5 109.5(3) . . ?
H6b C6 H6a 108.1 . . ?
H34 C34 Ru1 131.55(17) . . ?
C33 C34 Ru1 69.9(3) . . ?
C33 C34 H34 121.1(5) . . ?
C29 C34 Ru1 70.0(3) . . ?
C29 C34 H34 121.1(4) . . ?
C29 C34 C33 117.8(7) . . ?
C32 C33 Ru1 71.8(4) . . ?
C34 C33 Ru1 72.0(3) . . ?
C34 C33 C32 119.7(7) . . ?
H33 C33 Ru1 128.23(18) . . ?
H33 C33 C32 120.2(4) . . ?
H33 C33 C34 120.2(5) . . ?
H25a C25 C24 109.2(3) . . ?
H25b C25 C24 109.2(3) . . ?
H25b C25 H25a 107.9 . . ?
C26 C25 C24 112.1(5) . . ?
C26 C25 H25a 109.2(3) . . ?
C26 C25 H25b 109.2(3) . . ?
C31 C30 Ru1 71.7(3) . . ?
H30 C30 Ru1 131.18(16) . . ?
H30 C30 C31 119.4(4) . . ?
C29 C30 Ru1 70.5(4) . . ?
C29 C30 C31 121.1(7) . . ?
C29 C30 H30 119.4(4) . . ?
C34 C29 Ru1 72.1(3) . . ?
C30 C29 Ru1 72.5(3) . . ?
C30 C29 C34 121.1(6) . . ?
H29 C29 Ru1 128.22(16) . . ?
H29 C29 C34 119.4(4) . . ?
H29 C29 C30 119.4(4) . . ?
C13 C14 Ru4 71.5(3) . . ?
C15 C14 Ru4 70.7(3) . . ?
C15 C14 C13 118.8(6) . . ?
H8a C8 C7 109.5(3) . . ?
H8b C8 C7 109.5(3) . . ?
H8b C8 H8a 108.1 . . ?
C9 C8 C7 110.8(5) . . ?
C9 C8 H8a 109.5(3) . . ?
C9 C8 H8b 109.5(3) . . ?
H27a C27 C28 109.4(3) . . ?
H27b C27 C28 109.4(3) . . ?
H27b C27 H27a 108.0 . . ?
C26 C27 C28 111.2(5) . . ?
C26 C27 H27a 109.4(3) . . ?
C26 C27 H27b 109.4(3) . . ?
C16 C15 Ru4 70.6(3) . . ?
C14 C15 Ru4 71.7(3) . . ?
C14 C15 C16 120.4(6) . . ?
H15 C15 Ru4 130.61(15) . . ?
H15 C15 C16 119.8(4) . . ?
H15 C15 C14 119.8(4) . . ?
C27 C26 C25 110.1(5) . . ?
H26a C26 C25 109.6(3) . . ?
H26a C26 C27 109.6(3) . . ?
H26b C26 C25 109.6(3) . . ?
H26b C26 C27 109.6(3) . . ?
H26b C26 H26a 108.2 . . ?
C1 C2 C3 119.0(6) . . ?
H2 C2 C3 120.5(4) . . ?
H2 C2 C1 120.5(4) . . ?
H9a C9 C8 109.8(3) . . ?
H9b C9 C8 109.8(3) . . ?
H9b C9 H9a 108.2 . . ?
C10 C9 C8 109.6(5) . . ?
C10 C9 H9a 109.8(3) . . ?
C10 C9 H9b 109.8(3) . . ?
C9 C10 C11 111.6(5) . . ?
H10a C10 C11 109.3(3) . . ?
H10a C10 C9 109.3(4) . . ?
H10b C10 C11 109.3(3) . . ?
H10b C10 C9 109.3(3) . . ?
H10b C10 H10a 108.0 . . ?

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
Ru4 N1 C5 C4 -175.6(4) . . . . ?
Ru4 N1 C5 C6 1.4(4) . . . . ?
Ru4 N1 C1 C2 174.1(5) . . . . ?
Ru4 N2 C7 C8 -174.3(4) . . . . ?
Ru4 N2 C11 C10 174.6(3) . . . . ?
Ru4 N2 C6 C5 -38.3(4) . . . . ?
Ru4 C17 C16 C15 -55.5(3) . . . . ?
Ru4 C17 C12 C13 53.7(3) . . . . ?
Ru4 C16 C17 C12 53.8(3) . . . . ?
Ru4 C16 C15 C14 -53.6(3) . . . . ?
Ru4 C13 C12 C17 -54.0(3) . . . . ?
Ru4 C13 C14 C15 54.5(4) . . . . ?
Ru4 C12 C17 C16 -53.1(3) . . . . ?
Ru4 C12 C13 C14 54.1(3) . . . . ?
Ru4 C14 C13 C12 -53.9(3) . . . . ?
Ru4 C14 C15 C16 53.1(3) . . . . ?
Ru4 C15 C16 C17 56.0(3) . . . . ?
Ru4 C15 C14 C13 -54.8(3) . . . . ?
Ru1 N3 C22 C23 1.4(4) . . . . ?
Ru1 N3 C22 C21 178.3(4) . . . . ?
Ru1 N3 C18 C19 -178.9(5) . . . . ?
Ru1 N4 C23 C22 41.2(3) . . . . ?
Ru1 N4 C24 C25 -176.7(3) . . . . ?
Ru1 N4 C28 C27 176.8(3) . . . . ?
Ru1 C32 C31 C30 -54.6(3) . . . . ?
Ru1 C32 C33 C34 55.8(3) . . . . ?
Ru1 C31 C32 C33 52.7(4) . . . . ?
Ru1 C31 C30 C29 -52.4(4) . . . . ?
Ru1 C34 C33 C32 -55.7(4) . . . . ?
Ru1 C34 C29 C30 55.7(4) . . . . ?
Ru1 C33 C32 C31 -53.3(4) . . . . ?
Ru1 C33 C34 C29 52.8(4) . . . . ?
Ru1 C30 C31 C32 54.4(4) . . . . ?
Ru1 C30 C29 C34 -55.5(4) . . . . ?
Ru1 C29 C34 C33 -52.8(4) . . . . ?
Ru1 C29 C30 C31 53.0(4) . . . . ?
N1 C5 C4 C3 2.3(7) . . . . ?
N1 C5 C6 N2 25.7(5) . . . . ?
N1 C1 C2 C3 -0.4(7) . . . . ?
N3 C22 C23 N4 -29.8(5) . . . . ?
N3 C22 C21 C20 1.9(6) . . . . ?
N3 C18 C19 C20 -0.7(7) . . . . ?
N4 C23 C22 C21 153.3(4) . . . . ?
N4 C24 C25 C26 56.5(5) . . . . ?
N4 C28 C27 C26 -54.6(5) . . . . ?
N2 C7 C8 C9 56.0(5) . . . . ?
N2 C11 C10 C9 -56.1(5) . . . . ?
N2 C6 C5 C4 -157.3(4) . . . . ?
C22 C21 C20 C19 -2.3(7) . . . . ?
C18 C19 C20 C21 1.6(7) . . . . ?
C4 C3 C2 C1 0.9(7) . . . . ?
C7 C8 C9 C10 -55.4(5) . . . . ?
C24 C25 C26 C27 -54.5(5) . . . . ?
C17 C16 C15 C14 2.3(5) . . . . ?
C17 C12 C13 C14 0.0(6) . . . . ?
C32 C31 C30 C29 1.9(6) . . . . ?
C32 C33 C34 C29 -2.8(6) . . . . ?
C16 C15 C14 C13 -1.7(6) . . . . ?
C11 C10 C9 C8 55.8(5) . . . . ?
C28 C27 C26 C25 52.7(5) . . . . ?
C31 C30 C29 C34 -2.5(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 5.021
_oxdiff_exptl_absorpt_empirical_full_min 0.519
####################################################################### 
# 
# 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_SKP_RD_04_A
_database_code_depnum_ccdc_archive 'CCDC 2505754'
loop_
_audit_author_name
_audit_author_address
'Dr. Sumanta Kumar Padhi'
;Indian Institute of Technology (ISM), Dhanbad
India
;
_audit_update_record             
;
2025-11-26 deposited with the CCDC.	2026-02-19 downloaded from the CCDC.
;
_audit_creation_date             2025-11-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
loop_
_audit_author_email
sumanta@iitism.ac.in
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H20 Cl N2 O Ru, 2(F3 P0.5)'
_chemical_formula_sum            'C16 H20 Cl F6 N2 O P Ru'
_chemical_formula_weight         538.840
_chemical_oxdiff_formula         'C H N O Cl Ru'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.14873 0.16029 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55740 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.01794 0.01033 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.27760 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.10434 0.09671 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Ru -1.23940 0.83517 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37874 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2ybc (x-z,y,z)'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   11.3484(5)
_cell_length_b                   15.5897(6)
_cell_length_c                   11.7304(5)
_cell_angle_alpha                90
_cell_angle_beta                 110.020(5)
_cell_angle_gamma                90
_cell_volume                     1949.92(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4956
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.7660
_cell_measurement_theta_min      2.3160
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.69a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       block
_exptl_crystal_F_000             1072.841
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.9997
_diffrn_reflns_Laue_measured_fraction_max 0.8560
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9821
_diffrn_reflns_point_group_measured_fraction_full 0.9997
_diffrn_reflns_point_group_measured_fraction_max 0.8560
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.19
_diffrn_reflns_theta_min         2.16
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.9997
_diffrn_measured_fraction_theta_max 0.8560
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     56.00  84.00   1.00   10.00    --   14.69 178.00 120.00   28
  2  ω     56.00  86.00   1.00   10.00    --   14.69 178.00  90.00   30
  3  ω    -50.00  64.00   1.00   10.00    --   14.69   0.00-180.00  114
  4  ω    -57.00  -4.00   1.00   10.00    --   14.69 -19.00 -30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0141564000
_diffrn_orient_matrix_UB_12      0.0366788000
_diffrn_orient_matrix_UB_13      -0.0286718000
_diffrn_orient_matrix_UB_21      0.0553269000
_diffrn_orient_matrix_UB_22      0.0066670000
_diffrn_orient_matrix_UB_23      0.0506882000
_diffrn_orient_matrix_UB_31      0.0340959000
_diffrn_orient_matrix_UB_32      -0.0260554000
_diffrn_orient_matrix_UB_33      -0.0274284000
_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         0.0
_reflns_limit_h_max              8
_reflns_limit_h_min              -15
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              15
_reflns_limit_l_min              -7
_reflns_number_gt                3763
_reflns_number_total             4519
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.69a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.69a (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  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.8727
_refine_diff_density_min         -0.9293
_refine_diff_density_rms         0.1182
_refine_ls_d_res_high            0.7287
_refine_ls_d_res_low             9.4484
_refine_ls_goodness_of_fit_ref   0.9757
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    35
_refine_ls_number_parameters     265
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0369
_refine_ls_restrained_S_all      0.9757
_refine_ls_shift/su_max          -0.0005
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1107
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Others
 Fixed Sof: F6(0.5) F7(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C10(H10a,H10b), C6(H6a,H6b), C8(H8a,H8b), C9(H9a,H9b)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C14(H14), C4(H4), C12(H12), C13(H13), C11(H11), C1(H1),
 C3(H3), C2(H2)
;
_atom_sites_solution_primary     dual
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_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_group
Ru1 Ru 0.42441(2) 0.205570(14) 0.53815(2) 0.02509(10) Uani 1.000000 1 . . . .
Cl02 Cl 0.27341(9) 0.28113(6) 0.37364(8) 0.0426(2) Uani 1.000000 1 . . . .
P2 P 0.0 0.5 0.5 0.0394(3) Uani 1.000000 2 S T P .
P1 P 0.5 0.5 1.0 0.0437(3) Uani 1.000000 2 S T P .
F2 F 0.5405(2) 0.41867(15) 0.9395(2) 0.0621(7) Uani 1.000000 1 . . . .
O1 O 0.2063(2) 0.23182(19) 0.8329(2) 0.0492(6) Uani 1.000000 1 . . . .
F1 F 0.3725(2) 0.50413(18) 0.8882(2) 0.0764(8) Uani 1.000000 1 . . . .
N1 N 0.5142(2) 0.32512(17) 0.5811(2) 0.0313(6) Uani 1.000000 1 . . . .
N2 N 0.3337(2) 0.26132(16) 0.6588(2) 0.0269(5) Uani 1.000000 1 . . . .
F3 F 0.5639(3) 0.5620(2) 0.9306(3) 0.0854(9) Uani 1.000000 1 . . . .
F4 F -0.1254(3) 0.4858(2) 0.3930(3) 0.1163(13) Uani 1.000000 1 . . . .
C5 C 0.4605(3) 0.3823(2) 0.6331(3) 0.0320(7) Uani 1.000000 1 . . . .
C7 C 0.3999(3) 0.2367(2) 0.7878(3) 0.0316(7) Uani 1.000000 1 . . . .
H7a H 0.4098(3) 0.1748(2) 0.7927(3) 0.0379(8) Uiso 1.000000 1 R . . .
H7b H 0.4830(3) 0.2620(2) 0.8150(3) 0.0379(8) Uiso 1.000000 1 R . . .
C10 C 0.2007(3) 0.2315(2) 0.6244(3) 0.0378(8) Uani 1.000000 1 . . . .
H10a H 0.1532(3) 0.2535(2) 0.5445(3) 0.0454(9) Uiso 1.000000 1 R . . .
H10b H 0.1987(3) 0.1694(2) 0.6201(3) 0.0454(9) Uiso 1.000000 1 R . . .
C6 C 0.3387(3) 0.3564(2) 0.6445(3) 0.0334(7) Uani 1.000000 1 . . . .
H6a H 0.2703(3) 0.3744(2) 0.5728(3) 0.0401(8) Uiso 1.000000 1 R . . .
H6b H 0.3286(3) 0.3846(2) 0.7143(3) 0.0401(8) Uiso 1.000000 1 R . . .
C15 C 0.6006(3) 0.1359(2) 0.5877(3) 0.0377(7) Uani 1.000000 1 . . . .
H15 H 0.6813(3) 0.1567(2) 0.6262(3) 0.0453(9) Uiso 1.000000 1 R . . .
C16 C 0.5333(3) 0.1027(2) 0.6562(3) 0.0406(8) Uani 1.000000 1 . . . .
H16 H 0.5696(3) 0.0990(2) 0.7402(3) 0.0487(10) Uiso 1.000000 1 R . . .
C14 C 0.5474(3) 0.1385(2) 0.4592(3) 0.0417(8) Uani 1.000000 1 . . . .
H14 H 0.5940(3) 0.1586(2) 0.4132(3) 0.0501(10) Uiso 1.000000 1 R . . .
C8 C 0.3314(3) 0.2649(3) 0.8726(3) 0.0435(8) Uani 1.000000 1 . . . .
H8a H 0.3288(3) 0.3271(3) 0.8748(3) 0.0522(10) Uiso 1.000000 1 R . . .
H8b H 0.3766(3) 0.2446(3) 0.9541(3) 0.0522(10) Uiso 1.000000 1 R . . .
C9 C 0.1392(3) 0.2606(3) 0.7137(3) 0.0480(9) Uani 1.000000 1 . . . .
H9a H 0.0542(3) 0.2387(3) 0.6885(3) 0.0576(11) Uiso 1.000000 1 R . . .
H9b H 0.1349(3) 0.3228(3) 0.7133(3) 0.0576(11) Uiso 1.000000 1 R . . .
C4 C 0.5125(4) 0.4636(2) 0.6666(3) 0.0438(9) Uani 1.000000 1 . . . .
H4 H 0.4750(4) 0.5026(2) 0.7034(3) 0.0526(10) Uiso 1.000000 1 R . . .
C12 C 0.3543(3) 0.0776(2) 0.4713(4) 0.0464(9) Uani 1.000000 1 . . . .
H12 H 0.2728(3) 0.0582(2) 0.4330(4) 0.0557(11) Uiso 1.000000 1 R . . .
C13 C 0.4242(4) 0.1106(2) 0.4029(3) 0.0466(9) Uani 1.000000 1 . . . .
H13 H 0.3878(4) 0.1139(2) 0.3189(3) 0.0559(11) Uiso 1.000000 1 R . . .
C11 C 0.4083(4) 0.0742(2) 0.5969(3) 0.0427(8) Uani 1.000000 1 . . . .
H11 H 0.3620(4) 0.0531(2) 0.6427(3) 0.0512(10) Uiso 1.000000 1 R . . .
C1 C 0.6195(3) 0.3472(2) 0.5595(3) 0.0419(8) Uani 1.000000 1 . . . .
H1 H 0.6564(3) 0.3075(2) 0.5232(3) 0.0503(10) Uiso 1.000000 1 R . . .
F5 F -0.0729(3) 0.5653(3) 0.5491(3) 0.163(2) Uani 1.000000 1 . . . .
C3 C 0.6199(4) 0.4848(2) 0.6442(3) 0.0543(10) Uani 1.000000 1 . . . .
H3 H 0.6556(4) 0.5387(2) 0.6662(3) 0.0651(13) Uiso 1.000000 1 R . . .
C2 C 0.6746(4) 0.4274(3) 0.5898(4) 0.0535(10) Uani 1.000000 1 . . . .
H2 H 0.7468(4) 0.4416(3) 0.5735(4) 0.0642(12) Uiso 1.000000 1 R . . .
F6 F -0.0373(8) 0.4103(4) 0.5355(7) 0.089(2) Uani 0.500000 1 . . . 1
F7 F -0.0240(7) 0.4531(7) 0.6091(7) 0.124(3) Uani 0.500000 1 . . . 2


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 Cl02 2.4050(9) . ?
Ru1 N1 2.101(3) . ?
Ru1 N2 2.194(2) . ?
Ru1 C15 2.172(3) . ?
Ru1 C16 2.202(3) . ?
Ru1 C14 2.187(3) . ?
Ru1 C12 2.191(3) . ?
Ru1 C13 2.169(3) . ?
Ru1 C11 2.188(3) . ?
P2 F4 1.557(3) . ?
P2 F4 1.557(3) 3_566 ?
P2 F5 1.543(3) . ?
P2 F5 1.543(3) 3_566 ?
P2 F6 1.559(6) . ?
P2 F6 1.559(6) 3_566 ?
P2 F7 1.577(6) . ?
P2 F7 1.577(6) 3_566 ?
P1 F2 1.595(2) 3_667 ?
P1 F2 1.595(2) . ?
P1 F1 1.587(2) . ?
P1 F1 1.587(2) 3_667 ?
P1 F3 1.590(3) . ?
P1 F3 1.590(3) 3_667 ?
O1 C8 1.431(4) . ?
O1 C9 1.417(5) . ?
N1 C5 1.340(4) . ?
N1 C1 1.348(4) . ?
N2 C7 1.491(4) . ?
N2 C10 1.497(4) . ?
N2 C6 1.495(4) . ?
C5 C6 1.489(4) . ?
C5 C4 1.395(4) . ?
C7 H7a 0.9700 . ?
C7 H7b 0.9700 . ?
C7 C8 1.522(4) . ?
C10 H10a 0.9700 . ?
C10 H10b 0.9700 . ?
C10 C9 1.513(5) . ?
C6 H6a 0.9700 . ?
C6 H6b 0.9700 . ?
C15 H15 0.9300 . ?
C15 C16 1.385(5) . ?
C15 C14 1.420(5) . ?
C16 H16 0.9300 . ?
C16 C11 1.420(5) . ?
C14 H14 0.9300 . ?
C14 C13 1.396(5) . ?
C8 H8a 0.9700 . ?
C8 H8b 0.9700 . ?
C9 H9a 0.9700 . ?
C9 H9b 0.9700 . ?
C4 H4 0.9300 . ?
C4 C3 1.373(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.405(5) . ?
C12 C11 1.389(5) . ?
C13 H13 0.9300 . ?
C11 H11 0.9300 . ?
C1 H1 0.9300 . ?
C1 C2 1.388(5) . ?
C3 H3 0.9300 . ?
C3 C2 1.366(6) . ?
C2 H2 0.9300 . ?

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
N1 Ru1 Cl02 84.94(7) . . ?
N2 Ru1 Cl02 87.76(7) . . ?
N2 Ru1 N1 77.89(9) . . ?
C15 Ru1 Cl02 142.87(9) . . ?
C15 Ru1 N1 93.03(11) . . ?
C15 Ru1 N2 128.12(11) . . ?
C16 Ru1 Cl02 162.55(10) . . ?
C16 Ru1 N1 111.96(12) . . ?
C16 Ru1 N2 99.73(11) . . ?
C16 Ru1 C15 36.91(13) . . ?
C14 Ru1 Cl02 106.08(9) . . ?
C14 Ru1 N1 101.41(12) . . ?
C14 Ru1 N2 166.08(11) . . ?
C14 Ru1 C15 38.01(13) . . ?
C14 Ru1 C16 67.42(13) . . ?
C12 Ru1 Cl02 95.01(11) . . ?
C12 Ru1 N1 168.63(12) . . ?
C12 Ru1 N2 113.47(12) . . ?
C12 Ru1 C15 80.14(13) . . ?
C12 Ru1 C16 67.56(14) . . ?
C12 Ru1 C14 67.64(14) . . ?
C13 Ru1 Cl02 85.71(10) . . ?
C13 Ru1 N1 131.27(13) . . ?
C13 Ru1 N2 149.16(12) . . ?
C13 Ru1 C15 67.98(13) . . ?
C13 Ru1 C16 79.79(13) . . ?
C13 Ru1 C14 37.38(13) . . ?
C13 Ru1 C12 37.59(13) . . ?
C11 Ru1 Cl02 126.70(11) . . ?
C11 Ru1 N1 147.21(12) . . ?
C11 Ru1 N2 93.40(11) . . ?
C11 Ru1 C15 67.44(13) . . ?
C11 Ru1 C16 37.76(13) . . ?
C11 Ru1 C14 79.66(13) . . ?
C11 Ru1 C12 36.99(14) . . ?
C11 Ru1 C13 67.20(13) . . ?
F4 P2 F4 180.0 . 3_566 ?
F5 P2 F4 93.66(16) 3_566 . ?
F5 P2 F4 86.34(16) 3_566 3_566 ?
F5 P2 F4 93.66(16) . 3_566 ?
F5 P2 F4 86.34(16) . . ?
F5 P2 F5 180.0 3_566 . ?
F6 P2 F4 99.7(3) . 3_566 ?
F6 P2 F4 80.3(3) 3_566 3_566 ?
F6 P2 F4 80.3(3) . . ?
F6 P2 F4 99.7(3) 3_566 . ?
F6 P2 F5 105.3(3) . . ?
F6 P2 F5 74.7(3) . 3_566 ?
F6 P2 F5 74.7(3) 3_566 . ?
F6 P2 F5 105.3(3) 3_566 3_566 ?
F6 P2 F6 180.0 3_566 . ?
F7 P2 F4 102.9(3) 3_566 3_566 ?
F7 P2 F4 77.1(3) 3_566 . ?
F7 P2 F4 102.9(3) . . ?
F7 P2 F4 77.1(3) . 3_566 ?
F7 P2 F5 105.1(4) . 3_566 ?
F7 P2 F5 74.9(4) 3_566 3_566 ?
F7 P2 F5 105.1(4) 3_566 . ?
F7 P2 F5 74.9(4) . . ?
F7 P2 F6 140.4(4) . 3_566 ?
F7 P2 F6 39.6(4) . . ?
F7 P2 F6 140.4(4) 3_566 . ?
F7 P2 F6 39.6(4) 3_566 3_566 ?
F7 P2 F7 180.0 3_566 . ?
F2 P1 F2 180.0 . 3_667 ?
F1 P1 F2 90.88(12) . 3_667 ?
F1 P1 F2 89.12(12) . . ?
F1 P1 F2 89.12(12) 3_667 3_667 ?
F1 P1 F2 90.88(12) 3_667 . ?
F1 P1 F1 180.0 3_667 . ?
F3 P1 F2 89.74(13) 3_667 . ?
F3 P1 F2 90.26(13) . . ?
F3 P1 F2 89.74(13) . 3_667 ?
F3 P1 F2 90.26(13) 3_667 3_667 ?
F3 P1 F1 89.93(16) . . ?
F3 P1 F1 90.07(16) 3_667 . ?
F3 P1 F1 90.07(16) . 3_667 ?
F3 P1 F1 89.93(16) 3_667 3_667 ?
F3 P1 F3 180.0 3_667 . ?
C9 O1 C8 110.2(3) . . ?
C5 N1 Ru1 116.1(2) . . ?
C1 N1 Ru1 124.8(2) . . ?
C1 N1 C5 119.1(3) . . ?
C7 N2 Ru1 111.62(17) . . ?
C10 N2 Ru1 110.83(18) . . ?
C10 N2 C7 107.7(2) . . ?
C6 N2 Ru1 106.07(16) . . ?
C6 N2 C7 110.1(2) . . ?
C6 N2 C10 110.5(2) . . ?
C6 C5 N1 116.2(3) . . ?
C4 C5 N1 121.2(3) . . ?
C4 C5 C6 122.5(3) . . ?
H7a C7 N2 108.90(17) . . ?
H7b C7 N2 108.90(15) . . ?
H7b C7 H7a 107.7 . . ?
C8 C7 N2 113.4(2) . . ?
C8 C7 H7a 108.9(2) . . ?
C8 C7 H7b 108.90(18) . . ?
H10a C10 N2 109.11(17) . . ?
H10b C10 N2 109.11(17) . . ?
H10b C10 H10a 107.8 . . ?
C9 C10 N2 112.5(3) . . ?
C9 C10 H10a 109.1(2) . . ?
C9 C10 H10b 109.1(2) . . ?
C5 C6 N2 110.5(2) . . ?
H6a C6 N2 109.55(15) . . ?
H6a C6 C5 109.55(17) . . ?
H6b C6 N2 109.55(14) . . ?
H6b C6 C5 109.55(16) . . ?
H6b C6 H6a 108.1 . . ?
H15 C15 Ru1 128.27(9) . . ?
C16 C15 Ru1 72.69(19) . . ?
C16 C15 H15 119.7(2) . . ?
C14 C15 Ru1 71.54(19) . . ?
C14 C15 H15 119.7(2) . . ?
C14 C15 C16 120.6(3) . . ?
C15 C16 Ru1 70.40(19) . . ?
H16 C16 Ru1 131.33(9) . . ?
H16 C16 C15 120.3(2) . . ?
C11 C16 Ru1 70.61(19) . . ?
C11 C16 C15 119.3(3) . . ?
C11 C16 H16 120.3(2) . . ?
C15 C14 Ru1 70.45(18) . . ?
H14 C14 Ru1 131.10(10) . . ?
H14 C14 C15 120.4(2) . . ?
C13 C14 Ru1 70.63(19) . . ?
C13 C14 C15 119.1(3) . . ?
C13 C14 H14 120.4(2) . . ?
C7 C8 O1 110.8(3) . . ?
H8a C8 O1 109.5(2) . . ?
H8a C8 C7 109.5(2) . . ?
H8b C8 O1 109.49(18) . . ?
H8b C8 C7 109.49(18) . . ?
H8b C8 H8a 108.1 . . ?
C10 C9 O1 111.6(3) . . ?
H9a C9 O1 109.3(2) . . ?
H9a C9 C10 109.29(19) . . ?
H9b C9 O1 109.3(2) . . ?
H9b C9 C10 109.3(2) . . ?
H9b C9 H9a 108.0 . . ?
H4 C4 C5 120.6(2) . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 H4 120.6(2) . . ?
H12 C12 Ru1 130.42(9) . . ?
C13 C12 Ru1 70.36(19) . . ?
C13 C12 H12 120.4(2) . . ?
C11 C12 Ru1 71.39(19) . . ?
C11 C12 H12 120.4(2) . . ?
C11 C12 C13 119.3(3) . . ?
C14 C13 Ru1 71.99(19) . . ?
C12 C13 Ru1 72.05(19) . . ?
C12 C13 C14 120.9(3) . . ?
H13 C13 Ru1 128.75(10) . . ?
H13 C13 C14 119.5(2) . . ?
H13 C13 C12 119.5(2) . . ?
C16 C11 Ru1 71.63(19) . . ?
C12 C11 Ru1 71.62(19) . . ?
C12 C11 C16 120.8(3) . . ?
H11 C11 Ru1 129.63(9) . . ?
H11 C11 C16 119.6(2) . . ?
H11 C11 C12 119.6(2) . . ?
H1 C1 N1 118.9(2) . . ?
C2 C1 N1 122.2(3) . . ?
C2 C1 H1 118.9(2) . . ?
H3 C3 C4 119.8(2) . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8(2) . . ?
C3 C2 C1 118.2(3) . . ?
H2 C2 C1 120.9(2) . . ?
H2 C2 C3 120.9(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N1 C5 C6 -4.8(2) . . . . ?
Ru1 N1 C5 C4 179.4(2) . . . . ?
Ru1 N1 C1 C2 179.9(3) . . . . ?
Ru1 N2 C7 C8 -173.1(2) . . . . ?
Ru1 N2 C10 C9 173.7(2) . . . . ?
Ru1 N2 C6 C5 -38.73(18) . . . . ?
Ru1 C15 C16 C11 52.9(2) . . . . ?
Ru1 C15 C14 C13 -53.1(2) . . . . ?
Ru1 C16 C15 C14 -55.3(2) . . . . ?
Ru1 C16 C11 C12 54.2(2) . . . . ?
Ru1 C14 C15 C16 55.9(2) . . . . ?
Ru1 C14 C13 C12 -55.1(2) . . . . ?
Ru1 C12 C13 C14 55.1(2) . . . . ?
Ru1 C12 C11 C16 -54.3(2) . . . . ?
Ru1 C13 C14 C15 53.0(2) . . . . ?
Ru1 C13 C12 C11 -53.9(2) . . . . ?
Ru1 C11 C16 C15 -52.8(2) . . . . ?
Ru1 C11 C12 C13 53.4(2) . . . . ?
O1 C8 C7 N2 56.3(3) . . . . ?
O1 C9 C10 N2 -57.6(4) . . . . ?
N1 C5 C6 N2 30.6(3) . . . . ?
N1 C5 C4 C3 0.7(4) . . . . ?
N1 C1 C2 C3 0.6(4) . . . . ?
N2 C6 C5 C4 -153.8(2) . . . . ?
C5 C4 C3 C2 0.1(4) . . . . ?
C15 C16 C11 C12 1.5(4) . . . . ?
C15 C14 C13 C12 -2.1(4) . . . . ?
C16 C11 C12 C13 -0.8(4) . . . . ?
C14 C13 C12 C11 1.1(4) . . . . ?
C4 C3 C2 C1 -0.7(4) . . . . ?


_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 1.443
_oxdiff_exptl_absorpt_empirical_full_min 0.640
