# Electronic Supplementary Material (ESI) for RSC Sustainability.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_[Ru]-4
_database_code_depnum_ccdc_archive 'CCDC 1971292'
loop_
_audit_author_name
_audit_author_address
'Dr. SANJAY KUMAR Sanjay Kumar Singh'
;Professor 
India
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_chemical_name_systematic        '[Ru]-4'
_chemical_formula_moiety         'C20 H30 Cl N2 Ru, F6 P'
_chemical_formula_sum            'C20 H30 Cl F6 N2 P Ru'
_chemical_formula_weight         579.96
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Ru 0.07491 3.26787 19.26740 12.91820 4.86337 1.56756 0.80852 8.43467 24.79970
94.29280 5.37873983383
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
F 0.07537 0.05506 3.53920 2.64120 1.51700 1.02430 10.28250 4.29440 0.26150
26.14760 0.277599990368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
P 0.30360 0.43703 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11489999294
'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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   9.3898(7)
_cell_length_b                   11.9327(9)
_cell_length_c                   12.8169(7)
_cell_angle_alpha                100.642(6)
_cell_angle_beta                 109.691(7)
_cell_angle_gamma                107.961(7)
_cell_volume                     1217.62(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2916
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.8920
_cell_measurement_theta_min      4.6550
_exptl_absorpt_coefficient_mu    7.354
_exptl_absorpt_correction_T_max  0.4258
_exptl_absorpt_correction_T_min  0.2826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.5817
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             591.3053
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8535
_diffrn_reflns_theta_full        71.4603
_diffrn_reflns_theta_max         71.46
_diffrn_reflns_theta_min         3.87
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.9764
_diffrn_measured_fraction_theta_max 0.9764
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3796
_reflns_number_total             4635
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.7329
_refine_diff_density_min         -1.4163
_refine_diff_density_rms         0.1516
_refine_ls_d_res_high            0.8131
_refine_ls_d_res_low             11.4239
_refine_ls_goodness_of_fit_ref   1.0194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4635
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.0193
_refine_ls_shift/su_max          0.0065
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1701
_refine_ls_wR_factor_ref         0.1865
_olex2_refinement_description    
;
;
_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
C11 C 0.7213(10) 0.6573(7) 0.3099(8) 0.074(2) Uani 1.000000 .
H11 H 0.6387(10) 0.6594(7) 0.3338(8) 0.089(3) Uiso 1.000000 R
C12 C 0.8230(12) 0.7652(8) 0.3048(9) 0.087(3) Uani 1.000000 .
H12 H 0.8068(12) 0.8383(8) 0.3217(9) 0.104(3) Uiso 1.000000 R
C13 C 0.9488(11) 0.7628(8) 0.2742(8) 0.076(2) Uani 1.000000 .
H13 H 1.0204(11) 0.8348(8) 0.2711(8) 0.091(3) Uiso 1.000000 R
C14 C 0.9676(10) 0.6550(8) 0.2485(7) 0.071(2) Uani 1.000000 .
H14 H 1.0545(10) 0.6530(8) 0.2297(7) 0.085(2) Uiso 1.000000 R
C15 C 0.8593(8) 0.5482(6) 0.2500(6) 0.0519(15) Uani 1.000000 .
C16 C 0.8667(9) 0.4237(7) 0.2202(6) 0.0546(16) Uani 1.000000 .
H16a H 0.8001(9) 0.3796(7) 0.1373(6) 0.0656(19) Uiso 1.000000 R
H16b H 0.9798(9) 0.4345(7) 0.2371(6) 0.0656(19) Uiso 1.000000 R
C17 C 0.7826(9) 0.2181(7) 0.2441(7) 0.0606(17) Uani 1.000000 .
H17a H 0.6873(9) 0.1779(7) 0.1691(7) 0.073(2) Uiso 1.000000 R
H17b H 0.7576(9) 0.1766(7) 0.2980(7) 0.073(2) Uiso 1.000000 R
C18 C 0.9268(12) 0.1987(8) 0.2294(9) 0.082(3) Uani 1.000000 .
H18a H 0.9496(12) 0.2345(8) 0.1718(9) 0.098(3) Uiso 1.000000 R
H18b H 1.0244(12) 0.2392(8) 0.3031(9) 0.098(3) Uiso 1.000000 R
C19 C 0.882(2) 0.0539(12) 0.1879(15) 0.148(7) Uani 1.000000 D
H19a H 0.916(2) 0.0285(12) 0.2567(15) 0.177(8) Uiso 1.000000 R
H19b H 0.763(2) 0.0107(12) 0.1460(15) 0.177(8) Uiso 1.000000 R
C20 C 0.952(2) 0.0155(14) 0.1174(13) 0.193(8) Uani 1.000000 D
H20a H 0.918(2) -0.0732(14) 0.0970(13) 0.289(12) Uiso 1.000000 R
H20b H 0.917(2) 0.0375(14) 0.0475(13) 0.289(12) Uiso 1.000000 R
H20c H 1.070(2) 0.0552(14) 0.1585(13) 0.289(12) Uiso 1.000000 R
C1 C 0.3491(12) 0.3936(10) 0.0507(8) 0.091(3) Uani 1.000000 .
H1a H 0.380(9) 0.353(5) -0.004(3) 0.136(4) Uiso 1.000000 GR
H1b H 0.234(2) 0.378(7) 0.013(4) 0.136(4) Uiso 1.000000 GR
H1c H 0.414(8) 0.4816(16) 0.0784(12) 0.136(4) Uiso 1.000000 GR
C2 C 0.3781(8) 0.3435(7) 0.1538(6) 0.0575(17) Uani 1.000000 .
C7 C 0.4067(8) 0.2366(6) 0.1519(6) 0.0545(16) Uani 1.000000 .
H7 H 0.4057(8) 0.1919(6) 0.0838(6) 0.0654(19) Uiso 1.000000 R
C6 C 0.4369(7) 0.1923(6) 0.2473(5) 0.0495(14) Uani 1.000000 .
H6 H 0.4594(7) 0.1213(6) 0.2420(5) 0.0594(17) Uiso 1.000000 R
C5 C 0.4341(8) 0.2526(6) 0.3499(5) 0.0505(15) Uani 1.000000 .
C4 C 0.3977(8) 0.3606(6) 0.3511(6) 0.0550(16) Uani 1.000000 .
H4 H 0.3945(8) 0.4035(6) 0.4180(6) 0.066(2) Uiso 1.000000 R
C3 C 0.3670(8) 0.4032(6) 0.2554(7) 0.0588(17) Uani 1.000000 .
H3 H 0.3390(8) 0.4716(6) 0.2580(7) 0.071(2) Uiso 1.000000 R
C8 C 0.4704(9) 0.2146(7) 0.4585(6) 0.0621(18) Uani 1.000000 .
H8 H 0.5142(9) 0.2892(7) 0.5261(6) 0.075(2) Uiso 1.000000 R
C9 C 0.3106(11) 0.1237(10) 0.4529(8) 0.088(3) Uani 1.000000 .
H9a H 0.3339(11) 0.0996(10) 0.5222(8) 0.131(4) Uiso 1.000000 R
H9b H 0.2345(11) 0.1630(10) 0.4478(8) 0.131(4) Uiso 1.000000 R
H9c H 0.2629(11) 0.0513(10) 0.3853(8) 0.131(4) Uiso 1.000000 R
C10 C 0.5983(12) 0.1572(9) 0.4772(7) 0.080(2) Uani 1.000000 .
H10a H 0.6168(12) 0.1347(9) 0.5473(7) 0.120(4) Uiso 1.000000 R
H10b H 0.5583(12) 0.0843(9) 0.4115(7) 0.120(4) Uiso 1.000000 R
H10c H 0.7000(12) 0.2165(9) 0.4844(7) 0.120(4) Uiso 1.000000 R
Ru1 Ru 0.60583(5) 0.38658(4) 0.30589(4) 0.04404(19) Uani 1.000000 .
Cl1 Cl 0.7952(2) 0.48982(18) 0.50881(14) 0.0630(5) Uani 1.000000 .
F1 F 0.3538(10) 0.7069(7) 0.2221(6) 0.130(2) Uani 1.000000 .
F2 F 0.4392(9) 0.7344(7) 0.0814(6) 0.131(3) Uani 1.000000 .
F3 F 0.3676(11) 0.8931(8) 0.0785(7) 0.149(3) Uani 1.000000 .
F4 F 0.2793(8) 0.8642(6) 0.2163(6) 0.1090(19) Uani 1.000000 .
F5 F 0.1829(8) 0.7083(7) 0.0533(5) 0.137(3) Uani 1.000000 .
F6 F 0.5355(8) 0.8933(7) 0.2447(5) 0.123(2) Uani 1.000000 .
P1 P 0.3592(3) 0.7989(2) 0.14886(17) 0.0662(5) Uani 1.000000 .
N1 N 0.7368(7) 0.5502(5) 0.2822(5) 0.0534(13) Uani 1.000000 .
N2 N 0.8059(6) 0.3504(5) 0.2880(4) 0.0464(11) Uani 1.000000 .
H2 H 0.8889(6) 0.3824(5) 0.3614(4) 0.0557(14) Uiso 1.000000 R


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
C11 H11 0.9300 . ?
C11 C12 1.375(11) . ?
C11 N1 1.327(9) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(12) . ?
C13 H13 0.9300 . ?
C13 C14 1.349(12) . ?
C14 H14 0.9300 . ?
C14 C15 1.372(10) . ?
C15 C16 1.492(10) . ?
C15 N1 1.352(8) . ?
C16 H16a 0.9700 . ?
C16 H16b 0.9700 . ?
C16 N2 1.467(8) . ?
C17 H17a 0.9700 . ?
C17 H17b 0.9700 . ?
C17 C18 1.507(11) . ?
C17 N2 1.494(8) . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C18 C19 1.583(14) . ?
C19 H19a 0.9700 . ?
C19 H19b 0.9700 . ?
C19 C20 1.373(13) . ?
C20 H20a 0.9600 . ?
C20 H20b 0.9600 . ?
C20 H20c 0.9600 . ?
C1 H1a 0.9600 . ?
C1 H1b 0.9600 . ?
C1 H1c 0.9600 . ?
C1 C2 1.526(11) . ?
C2 C7 1.380(10) . ?
C2 C3 1.417(10) . ?
C2 Ru1 2.186(7) . ?
C7 H7 0.9300 . ?
C7 C6 1.397(9) . ?
C7 Ru1 2.177(6) . ?
C6 H6 0.9300 . ?
C6 C5 1.391(9) . ?
C6 Ru1 2.177(6) . ?
C5 C4 1.430(10) . ?
C5 C8 1.506(9) . ?
C5 Ru1 2.198(7) . ?
C4 H4 0.9300 . ?
C4 C3 1.389(10) . ?
C4 Ru1 2.169(7) . ?
C3 H3 0.9300 . ?
C3 Ru1 2.198(6) . ?
C8 H8 0.9800 . ?
C8 C9 1.525(11) . ?
C8 C10 1.531(11) . ?
C9 H9a 0.9600 . ?
C9 H9b 0.9600 . ?
C9 H9c 0.9600 . ?
C10 H10a 0.9600 . ?
C10 H10b 0.9600 . ?
C10 H10c 0.9600 . ?
Ru1 Cl1 2.4068(16) . ?
Ru1 N1 2.099(6) . ?
Ru1 N2 2.127(5) . ?
F1 P1 1.570(6) . ?
F2 P1 1.566(6) . ?
F3 P1 1.567(7) . ?
F4 P1 1.570(6) . ?
F5 P1 1.565(6) . ?
F6 P1 1.577(6) . ?
N2 H2 0.9100 . ?

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
C12 C11 H11 118.8(5) . . ?
N1 C11 H11 118.8(4) . . ?
N1 C11 C12 122.4(8) . . ?
H12 C12 C11 120.7(5) . . ?
C13 C12 C11 118.6(8) . . ?
C13 C12 H12 120.7(5) . . ?
H13 C13 C12 120.4(5) . . ?
C14 C13 C12 119.3(8) . . ?
C14 C13 H13 120.4(5) . . ?
H14 C14 C13 119.9(5) . . ?
C15 C14 C13 120.3(8) . . ?
C15 C14 H14 119.9(5) . . ?
C16 C15 C14 124.5(7) . . ?
N1 C15 C14 120.8(7) . . ?
N1 C15 C16 114.7(6) . . ?
H16a C16 C15 109.5(4) . . ?
H16b C16 C15 109.5(4) . . ?
H16b C16 H16a 108.1 . . ?
N2 C16 C15 110.5(5) . . ?
N2 C16 H16a 109.5(3) . . ?
N2 C16 H16b 109.5(3) . . ?
H17b C17 H17a 107.4 . . ?
C18 C17 H17a 108.3(5) . . ?
C18 C17 H17b 108.3(5) . . ?
N2 C17 H17a 108.3(4) . . ?
N2 C17 H17b 108.3(4) . . ?
N2 C17 C18 115.9(6) . . ?
H18a C18 C17 110.0(5) . . ?
H18b C18 C17 110.0(5) . . ?
H18b C18 H18a 108.4 . . ?
C19 C18 C17 108.6(8) . . ?
C19 C18 H18a 110.0(7) . . ?
C19 C18 H18b 110.0(8) . . ?
H19a C19 C18 108.3(8) . . ?
H19b C19 C18 108.3(7) . . ?
H19b C19 H19a 107.4 . . ?
C20 C19 C18 115.8(11) . . ?
C20 C19 H19a 108.3(10) . . ?
C20 C19 H19b 108.3(11) . . ?
H20a C20 C19 109.5 . . ?
H20b C20 C19 109.5 . . ?
H20b C20 H20a 109.5 . . ?
H20c C20 C19 109.5 . . ?
H20c C20 H20a 109.5 . . ?
H20c C20 H20b 109.5 . . ?
H1b C1 H1a 109.5 . . ?
H1c C1 H1a 109.5 . . ?
H1c C1 H1b 109.5 . . ?
C2 C1 H1a 109.5 . . ?
C2 C1 H1b 109.5 . . ?
C2 C1 H1c 109.5 . . ?
C7 C2 C1 123.1(7) . . ?
C3 C2 C1 120.1(7) . . ?
C3 C2 C7 116.7(6) . . ?
Ru1 C2 C1 130.4(6) . . ?
Ru1 C2 C7 71.2(4) . . ?
Ru1 C2 C3 71.6(4) . . ?
H7 C7 C2 118.5(4) . . ?
C6 C7 C2 123.1(7) . . ?
C6 C7 H7 118.5(4) . . ?
Ru1 C7 C2 71.9(4) . . ?
Ru1 C7 H7 131.52(19) . . ?
Ru1 C7 C6 71.3(4) . . ?
H6 C6 C7 119.4(4) . . ?
C5 C6 C7 121.1(7) . . ?
C5 C6 H6 119.4(4) . . ?
Ru1 C6 C7 71.3(4) . . ?
Ru1 C6 H6 129.49(17) . . ?
Ru1 C6 C5 72.3(4) . . ?
C4 C5 C6 116.2(6) . . ?
C8 C5 C6 125.1(7) . . ?
C8 C5 C4 118.7(6) . . ?
Ru1 C5 C6 70.7(4) . . ?
Ru1 C5 C4 69.8(4) . . ?
Ru1 C5 C8 128.4(5) . . ?
H4 C4 C5 119.0(4) . . ?
C3 C4 C5 122.1(6) . . ?
C3 C4 H4 119.0(4) . . ?
Ru1 C4 C5 72.0(4) . . ?
Ru1 C4 H4 128.96(17) . . ?
Ru1 C4 C3 72.6(4) . . ?
C4 C3 C2 120.6(7) . . ?
H3 C3 C2 119.7(4) . . ?
H3 C3 C4 119.7(4) . . ?
Ru1 C3 C2 70.7(4) . . ?
Ru1 C3 C4 70.3(4) . . ?
Ru1 C3 H3 132.31(18) . . ?
H8 C8 C5 108.0(4) . . ?
C9 C8 C5 109.6(6) . . ?
C9 C8 H8 108.0(5) . . ?
C10 C8 C5 112.9(6) . . ?
C10 C8 H8 108.0(4) . . ?
C10 C8 C9 110.1(8) . . ?
H9a C9 C8 109.5 . . ?
H9b C9 C8 109.5 . . ?
H9b C9 H9a 109.5 . . ?
H9c C9 C8 109.5 . . ?
H9c C9 H9a 109.5 . . ?
H9c C9 H9b 109.5 . . ?
H10a C10 C8 109.5 . . ?
H10b C10 C8 109.5 . . ?
H10b C10 H10a 109.5 . . ?
H10c C10 C8 109.5 . . ?
H10c C10 H10a 109.5 . . ?
H10c C10 H10b 109.5 . . ?
C7 Ru1 C2 36.9(3) . . ?
C6 Ru1 C2 68.1(3) . . ?
C6 Ru1 C7 37.4(2) . . ?
C5 Ru1 C2 81.8(2) . . ?
C5 Ru1 C7 67.4(2) . . ?
C5 Ru1 C6 37.1(2) . . ?
C4 Ru1 C2 68.1(3) . . ?
C4 Ru1 C7 78.4(3) . . ?
C4 Ru1 C6 66.9(2) . . ?
C4 Ru1 C5 38.2(3) . . ?
C3 Ru1 C2 37.7(3) . . ?
C3 Ru1 C7 65.9(3) . . ?
C3 Ru1 C6 79.0(3) . . ?
C3 Ru1 C5 68.3(3) . . ?
C3 Ru1 C4 37.1(3) . . ?
Cl1 Ru1 C2 152.8(2) . . ?
Cl1 Ru1 C7 157.53(19) . . ?
Cl1 Ru1 C6 120.16(17) . . ?
Cl1 Ru1 C5 91.80(16) . . ?
Cl1 Ru1 C4 90.61(18) . . ?
Cl1 Ru1 C3 115.5(2) . . ?
N1 Ru1 C2 93.7(2) . . ?
N1 Ru1 C7 118.1(2) . . ?
N1 Ru1 C6 154.5(2) . . ?
N1 Ru1 C5 162.1(2) . . ?
N1 Ru1 C4 124.2(2) . . ?
N1 Ru1 C3 97.7(2) . . ?
N1 Ru1 Cl1 84.31(16) . . ?
N2 Ru1 C2 121.7(2) . . ?
N2 Ru1 C7 97.8(2) . . ?
N2 Ru1 C6 95.9(2) . . ?
N2 Ru1 C5 118.9(2) . . ?
N2 Ru1 C4 156.6(3) . . ?
N2 Ru1 C3 159.2(3) . . ?
N2 Ru1 Cl1 84.56(14) . . ?
N2 Ru1 N1 78.2(2) . . ?
F2 P1 F1 91.3(4) . . ?
F3 P1 F1 178.7(5) . . ?
F3 P1 F2 89.2(4) . . ?
F4 P1 F1 89.0(4) . . ?
F4 P1 F2 179.6(4) . . ?
F4 P1 F3 90.5(4) . . ?
F5 P1 F1 90.4(5) . . ?
F5 P1 F2 90.4(4) . . ?
F5 P1 F3 90.9(4) . . ?
F5 P1 F4 89.8(4) . . ?
F6 P1 F1 90.9(4) . . ?
F6 P1 F2 90.6(4) . . ?
F6 P1 F3 87.9(4) . . ?
F6 P1 F4 89.3(4) . . ?
F6 P1 F5 178.4(5) . . ?
C15 N1 C11 118.5(6) . . ?
Ru1 N1 C11 124.9(5) . . ?
Ru1 N1 C15 116.0(4) . . ?
C17 N2 C16 111.4(5) . . ?
Ru1 N2 C16 109.2(4) . . ?
Ru1 N2 C17 118.4(4) . . ?
H2 N2 C16 105.6(3) . . ?
H2 N2 C17 105.6(4) . . ?
H2 N2 Ru1 105.62(13) . . ?


_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
;
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
C19 C20 1 1.4900 0.0200 0.1166

####################################################################### 
# 
# 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_[Ru]-8
_database_code_depnum_ccdc_archive 'CCDC 1971294'
loop_
_audit_author_name
_audit_author_address
'Dr. SANJAY KUMAR Sanjay Kumar Singh'
;Professor 
India
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
_audit_creation_date             2023-06-26
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Ru]-8'
_chemical_formula_moiety         'C21 H32 Cl N2 Ru, F6 P'
_chemical_formula_sum            'C21 H32 Cl F6 N2 P Ru'
_chemical_formula_weight         593.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_symmetry_Int_Tables_number      61
_cell_length_a                   17.5759(4)
_cell_length_b                   15.4169(2)
_cell_length_c                   18.4534(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5000.23(17)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8714
_cell_measurement_temperature    298
_cell_measurement_theta_max      70.8200
_cell_measurement_theta_min      4.4920
_shelx_estimated_absorpt_T_max   0.358
_shelx_estimated_absorpt_T_min   0.214
_exptl_absorpt_coefficient_mu    7.178
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.9085
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32327
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        62.492
_diffrn_reflns_theta_max         62.492
_diffrn_reflns_theta_min         4.505
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near,Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3006
_reflns_number_total             3980
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.160
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0680
_refine_ls_restrained_S_all      1.096
_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)+(0.1263P)²+2.5496P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1904
_refine_ls_wR_factor_ref         0.2126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 N1, C11, C12, C13, C14, C15, C5, C4, C3, C2, C7, C6, C1, C21, C17, C20, C18,
 C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F3
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 N2(H2), C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C18(H18A,H18B)
3.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C4(H4), C12(H12), C7(H7), C3(H3), C6(H6), C13(H13), C14(H14)
3.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C9(H9A,H9B,H9C), C1(H1A,H1B,H1C),
 C20(H20A,H20B,H20C), C19(H19A,H19B,H19C)
;
_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
Ru Ru 0.69715(3) 0.32387(3) 0.51546(3) 0.0470(3) Uani 1 1 d . . . . .
Cl1 Cl 0.71843(12) 0.47703(11) 0.51122(10) 0.0669(5) Uani 1 1 d . . . . .
P1 P 0.50244(18) 0.10825(19) 0.76878(13) 0.1028(9) Uani 1 1 d . . . . .
N1 N 0.5858(3) 0.3553(3) 0.5429(3) 0.0503(10) Uani 1 1 d . U . . .
N2 N 0.7021(3) 0.3463(5) 0.6329(4) 0.0684(16) Uani 1 1 d . . . . .
H2 H 0.697948 0.409641 0.635506 0.082 Uiso 1 1 calc R . . . .
C11 C 0.5329(4) 0.3824(5) 0.4950(4) 0.0608(14) Uani 1 1 d . U . . .
H11 H 0.546931 0.389910 0.446860 0.073 Uiso 1 1 calc R . . . .
C5 C 0.6585(4) 0.2027(4) 0.4622(4) 0.0609(14) Uani 1 1 d . U . . .
F6 F 0.5633(5) 0.0687(5) 0.8217(4) 0.155(3) Uani 1 1 d . . . . .
C15 C 0.5650(4) 0.3467(5) 0.6127(4) 0.0623(14) Uani 1 1 d . U . . .
C4 C 0.7196(5) 0.1838(4) 0.5076(5) 0.0636(15) Uani 1 1 d . U . . .
H4 H 0.714359 0.141232 0.542982 0.076 Uiso 1 1 calc R . . . .
C12 C 0.4588(5) 0.3995(5) 0.5148(5) 0.0734(17) Uani 1 1 d . U . . .
H12 H 0.423142 0.417726 0.480810 0.088 Uiso 1 1 calc R . . . .
C7 C 0.7379(5) 0.3164(5) 0.4053(5) 0.0755(17) Uani 1 1 d . U . . .
H7 H 0.742441 0.361985 0.372589 0.091 Uiso 1 1 calc R . . . .
C3 C 0.7913(5) 0.2295(5) 0.5005(5) 0.0733(17) Uani 1 1 d . U . . .
H3 H 0.831624 0.215124 0.530837 0.088 Uiso 1 1 calc R . . . .
C8 C 0.5830(5) 0.1562(5) 0.4658(5) 0.072(2) Uani 1 1 d . . . . .
H8 H 0.542493 0.199914 0.466050 0.086 Uiso 1 1 calc R . . . .
C6 C 0.6680(5) 0.2696(4) 0.4104(4) 0.0710(16) Uani 1 1 d . U . . .
H6 H 0.628140 0.283211 0.379262 0.085 Uiso 1 1 calc R . . . .
C2 C 0.8005(5) 0.2935(6) 0.4499(5) 0.0804(18) Uani 1 1 d . U . . .
C13 C 0.4394(5) 0.3889(5) 0.5856(5) 0.0849(19) Uani 1 1 d . U . . .
H13 H 0.389529 0.399257 0.600185 0.102 Uiso 1 1 calc R . . . .
C16 C 0.6268(4) 0.3184(5) 0.6620(4) 0.074(2) Uani 1 1 d . . . . .
H16A H 0.625835 0.255796 0.666817 0.089 Uiso 1 1 calc R . . . .
H16B H 0.619054 0.343548 0.709601 0.089 Uiso 1 1 calc R . . . .
C14 C 0.4918(4) 0.3635(6) 0.6350(5) 0.0806(19) Uani 1 1 d . U . . .
H14 H 0.478503 0.357548 0.683531 0.097 Uiso 1 1 calc R . . . .
C10 C 0.5748(6) 0.1010(6) 0.5337(6) 0.095(3) Uani 1 1 d . . . . .
H10A H 0.611063 0.054440 0.532238 0.143 Uiso 1 1 calc GR . . . .
H10B H 0.524284 0.077539 0.535889 0.143 Uiso 1 1 calc GR . . . .
H10C H 0.583978 0.136171 0.575702 0.143 Uiso 1 1 calc GR . . . .
C21 C 0.8399(5) 0.3667(8) 0.6486(5) 0.110(3) Uani 1 1 d . U . . .
H21A H 0.851999 0.335023 0.605369 0.164 Uiso 1 1 calc GR . . . .
H21B H 0.881276 0.362120 0.682356 0.164 Uiso 1 1 calc GR . . . .
H21C H 0.831668 0.426630 0.636750 0.164 Uiso 1 1 calc GR . . . .
C17 C 0.7676(5) 0.3291(7) 0.6828(5) 0.096(2) Uani 1 1 d . U . . .
C9 C 0.5737(6) 0.1002(6) 0.3974(6) 0.116(4) Uani 1 1 d . . . . .
H9A H 0.568950 0.137125 0.355795 0.174 Uiso 1 1 calc GR . . . .
H9B H 0.528884 0.065017 0.401965 0.174 Uiso 1 1 calc GR . . . .
H9C H 0.617441 0.063527 0.391896 0.174 Uiso 1 1 calc GR . . . .
F2 F 0.4375(9) 0.1432(9) 0.7220(6) 0.279(7) Uani 1 1 d . . . . .
C1 C 0.8734(5) 0.3442(6) 0.4436(6) 0.106(3) Uani 1 1 d . U . . .
H1A H 0.861928 0.404355 0.435896 0.159 Uiso 1 1 calc GR . . . .
H1B H 0.902530 0.322563 0.403459 0.159 Uiso 1 1 calc GR . . . .
H1C H 0.902319 0.337921 0.487437 0.159 Uiso 1 1 calc GR . . . .
C18 C 0.7570(7) 0.3679(9) 0.7578(5) 0.121(3) Uani 1 1 d . U . . .
H18A H 0.801140 0.354496 0.787269 0.145 Uiso 1 1 calc R . . . .
H18B H 0.712903 0.341624 0.780571 0.145 Uiso 1 1 calc R . . . .
F1 F 0.4462(6) 0.0813(11) 0.8253(7) 0.275(7) Uani 1 1 d . . . . .
F3 F 0.5059(9) 0.1935(7) 0.8087(8) 0.282(9) Uani 1 1 d . U . . .
F5 F 0.4987(7) 0.0217(7) 0.7319(6) 0.267(7) Uani 1 1 d . . . . .
F4 F 0.5625(10) 0.1331(11) 0.7165(10) 0.347(9) Uani 1 1 d . . . . .
C20 C 0.7751(6) 0.2291(8) 0.6961(6) 0.123(3) Uani 1 1 d . U . . .
H20A H 0.729944 0.208084 0.719540 0.185 Uiso 1 1 calc GR . . . .
H20B H 0.818417 0.218017 0.726438 0.185 Uiso 1 1 calc GR . . . .
H20C H 0.781536 0.199944 0.650575 0.185 Uiso 1 1 calc GR . . . .
C19 C 0.7458(8) 0.4696(10) 0.7551(7) 0.164(5) Uani 1 1 d . U . . .
H19A H 0.790189 0.496096 0.734388 0.246 Uiso 1 1 calc GR . . . .
H19B H 0.738226 0.491295 0.803319 0.246 Uiso 1 1 calc GR . . . .
H19C H 0.702165 0.483186 0.725914 0.246 Uiso 1 1 calc GR . . . .


_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
Ru Cl1 2.3920(18) . ?
Ru N1 2.079(5) . ?
Ru N2 2.196(7) . ?
Ru C5 2.218(7) . ?
Ru C4 2.200(6) . ?
Ru C7 2.159(8) . ?
Ru C3 2.220(8) . ?
Ru C6 2.173(7) . ?
Ru C2 2.232(8) . ?
P1 F6 1.572(7) . ?
P1 F2 1.529(10) . ?
P1 F1 1.496(10) . ?
P1 F3 1.507(9) . ?
P1 F5 1.500(9) . ?
P1 F4 1.481(11) . ?
N1 C11 1.348(9) . ?
N1 C15 1.346(9) . ?
N2 H2 0.9800 . ?
N2 C16 1.492(9) . ?
N2 C17 1.498(10) . ?
C11 H11 0.9300 . ?
C11 C12 1.378(11) . ?
C5 C4 1.394(12) . ?
C5 C8 1.510(10) . ?
C5 C6 1.415(10) . ?
C15 C16 1.483(10) . ?
C15 C14 1.375(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.449(11) . ?
C12 H12 0.9300 . ?
C12 C13 1.359(12) . ?
C7 H7 0.9300 . ?
C7 C6 1.428(11) . ?
C7 C2 1.418(13) . ?
C3 H3 0.9300 . ?
C3 C2 1.369(13) . ?
C8 H8 0.9800 . ?
C8 C10 1.521(12) . ?
C8 C9 1.537(13) . ?
C6 H6 0.9300 . ?
C2 C1 1.505(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.355(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C14 H14 0.9300 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C21 C17 1.532(12) . ?
C17 C18 1.519(14) . ?
C17 C20 1.567(15) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.581(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
N1 Ru Cl1 85.68(14) . . ?
N1 Ru N2 76.1(2) . . ?
N1 Ru C5 90.9(2) . . ?
N1 Ru C4 114.5(3) . . ?
N1 Ru C7 123.7(3) . . ?
N1 Ru C3 152.2(3) . . ?
N1 Ru C6 94.9(3) . . ?
N1 Ru C2 161.2(3) . . ?
N2 Ru Cl1 82.55(19) . . ?
N2 Ru C5 125.6(3) . . ?
N2 Ru C4 102.3(3) . . ?
N2 Ru C3 101.3(3) . . ?
N2 Ru C2 122.4(3) . . ?
C5 Ru Cl1 149.9(2) . . ?
C5 Ru C3 67.7(3) . . ?
C5 Ru C2 80.3(3) . . ?
C4 Ru Cl1 159.8(2) . . ?
C4 Ru C5 36.8(3) . . ?
C4 Ru C3 38.3(3) . . ?
C4 Ru C2 67.2(3) . . ?
C7 Ru Cl1 88.3(2) . . ?
C7 Ru N2 157.6(3) . . ?
C7 Ru C5 68.8(3) . . ?
C7 Ru C4 80.0(3) . . ?
C7 Ru C3 66.5(3) . . ?
C7 Ru C6 38.5(3) . . ?
C7 Ru C2 37.6(3) . . ?
C3 Ru Cl1 121.8(2) . . ?
C3 Ru C2 35.8(3) . . ?
C6 Ru Cl1 112.8(2) . . ?
C6 Ru N2 161.9(2) . . ?
C6 Ru C5 37.6(3) . . ?
C6 Ru C4 66.8(3) . . ?
C6 Ru C3 79.2(3) . . ?
C6 Ru C2 68.1(3) . . ?
C2 Ru Cl1 93.5(2) . . ?
F2 P1 F6 174.7(7) . . ?
F1 P1 F6 84.8(6) . . ?
F1 P1 F2 89.9(8) . . ?
F1 P1 F3 85.9(9) . . ?
F1 P1 F5 92.3(8) . . ?
F3 P1 F6 90.4(5) . . ?
F3 P1 F2 89.9(6) . . ?
F5 P1 F6 88.1(5) . . ?
F5 P1 F2 91.4(6) . . ?
F5 P1 F3 177.8(9) . . ?
F4 P1 F6 91.1(8) . . ?
F4 P1 F2 94.2(9) . . ?
F4 P1 F1 175.9(9) . . ?
F4 P1 F3 93.6(10) . . ?
F4 P1 F5 88.1(9) . . ?
C11 N1 Ru 124.2(5) . . ?
C15 N1 Ru 117.8(5) . . ?
C15 N1 C11 118.0(6) . . ?
Ru N2 H2 101.7 . . ?
C16 N2 Ru 105.9(4) . . ?
C16 N2 H2 101.7 . . ?
C16 N2 C17 114.2(6) . . ?
C17 N2 Ru 127.5(5) . . ?
C17 N2 H2 101.7 . . ?
N1 C11 H11 118.7 . . ?
N1 C11 C12 122.5(7) . . ?
C12 C11 H11 118.7 . . ?
C4 C5 Ru 70.9(4) . . ?
C4 C5 C8 123.5(7) . . ?
C4 C5 C6 117.9(7) . . ?
C8 C5 Ru 130.5(5) . . ?
C6 C5 Ru 69.5(4) . . ?
C6 C5 C8 118.6(7) . . ?
N1 C15 C16 114.6(6) . . ?
N1 C15 C14 121.5(7) . . ?
C14 C15 C16 123.9(7) . . ?
Ru C4 H4 128.9 . . ?
C5 C4 Ru 72.3(4) . . ?
C5 C4 H4 119.5 . . ?
C5 C4 C3 120.9(8) . . ?
C3 C4 Ru 71.6(4) . . ?
C3 C4 H4 119.5 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.0(8) . . ?
C13 C12 H12 121.0 . . ?
Ru C7 H7 126.8 . . ?
C6 C7 Ru 71.3(4) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 Ru 74.0(5) . . ?
C2 C7 H7 119.9 . . ?
C2 C7 C6 120.2(8) . . ?
Ru C3 H3 130.5 . . ?
C4 C3 Ru 70.1(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 Ru 72.6(5) . . ?
C2 C3 C4 121.0(9) . . ?
C2 C3 H3 119.5 . . ?
C5 C8 H8 108.2 . . ?
C5 C8 C10 112.7(7) . . ?
C5 C8 C9 108.9(7) . . ?
C10 C8 H8 108.2 . . ?
C10 C8 C9 110.6(8) . . ?
C9 C8 H8 108.2 . . ?
Ru C6 H6 129.9 . . ?
C5 C6 Ru 72.9(4) . . ?
C5 C6 C7 120.9(8) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 Ru 70.2(4) . . ?
C7 C6 H6 119.5 . . ?
C7 C2 Ru 68.4(4) . . ?
C7 C2 C1 119.1(9) . . ?
C3 C2 Ru 71.6(5) . . ?
C3 C2 C7 118.9(8) . . ?
C3 C2 C1 121.8(9) . . ?
C1 C2 Ru 128.8(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(8) . . ?
C14 C13 H13 119.7 . . ?
N2 C16 H16A 109.6 . . ?
N2 C16 H16B 109.6 . . ?
C15 C16 N2 110.2(6) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C15 C14 H14 120.4 . . ?
C13 C14 C15 119.3(8) . . ?
C13 C14 H14 120.4 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
N2 C17 C21 108.5(7) . . ?
N2 C17 C18 113.3(9) . . ?
N2 C17 C20 109.6(8) . . ?
C21 C17 C20 111.6(9) . . ?
C18 C17 C21 109.1(9) . . ?
C18 C17 C20 104.8(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C17 C18 H18A 109.2 . . ?
C17 C18 H18B 109.2 . . ?
C17 C18 C19 112.1(9) . . ?
H18A C18 H18B 107.9 . . ?
C19 C18 H18A 109.2 . . ?
C19 C18 H18B 109.2 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Ru N1 C11 C12 177.4(5) . . . . ?
Ru N1 C15 C16 2.3(8) . . . . ?
Ru N1 C15 C14 -178.0(6) . . . . ?
Ru N2 C16 C15 -40.8(7) . . . . ?
Ru N2 C17 C21 47.7(11) . . . . ?
Ru N2 C17 C18 169.0(7) . . . . ?
Ru N2 C17 C20 -74.4(9) . . . . ?
Ru C5 C4 C3 -54.8(6) . . . . ?
Ru C5 C8 C10 -80.6(9) . . . . ?
Ru C5 C8 C9 156.4(7) . . . . ?
Ru C5 C6 C7 53.3(6) . . . . ?
Ru C4 C3 C2 -53.9(7) . . . . ?
Ru C7 C6 C5 -54.6(6) . . . . ?
Ru C7 C2 C3 52.7(7) . . . . ?
Ru C7 C2 C1 -123.4(8) . . . . ?
Ru C3 C2 C7 -51.2(7) . . . . ?
Ru C3 C2 C1 124.8(8) . . . . ?
N1 C11 C12 C13 0.5(11) . . . . ?
N1 C15 C16 N2 27.2(9) . . . . ?
N1 C15 C14 C13 0.4(12) . . . . ?
N2 C17 C18 C19 -58.8(13) . . . . ?
C11 N1 C15 C16 -178.7(6) . . . . ?
C11 N1 C15 C14 0.9(10) . . . . ?
C11 C12 C13 C14 0.9(12) . . . . ?
C5 C4 C3 Ru 55.1(6) . . . . ?
C5 C4 C3 C2 1.2(12) . . . . ?
C15 N1 C11 C12 -1.4(10) . . . . ?
C4 C5 C8 C10 12.2(10) . . . . ?
C4 C5 C8 C9 -110.8(9) . . . . ?
C4 C5 C6 Ru -53.6(6) . . . . ?
C4 C5 C6 C7 -0.3(10) . . . . ?
C4 C3 C2 Ru 52.8(7) . . . . ?
C4 C3 C2 C7 1.6(12) . . . . ?
C4 C3 C2 C1 177.6(7) . . . . ?
C12 C13 C14 C15 -1.4(13) . . . . ?
C8 C5 C4 Ru -126.5(7) . . . . ?
C8 C5 C4 C3 178.8(7) . . . . ?
C8 C5 C6 Ru 125.8(6) . . . . ?
C8 C5 C6 C7 179.1(6) . . . . ?
C6 C5 C4 Ru 53.0(6) . . . . ?
C6 C5 C4 C3 -1.8(10) . . . . ?
C6 C5 C8 C10 -167.2(7) . . . . ?
C6 C5 C8 C9 69.8(9) . . . . ?
C6 C7 C2 Ru -56.4(6) . . . . ?
C6 C7 C2 C3 -3.7(12) . . . . ?
C6 C7 C2 C1 -179.8(7) . . . . ?
C2 C7 C6 Ru 57.7(7) . . . . ?
C2 C7 C6 C5 3.1(11) . . . . ?
C16 N2 C17 C21 -175.9(8) . . . . ?
C16 N2 C17 C18 -54.6(12) . . . . ?
C16 N2 C17 C20 62.1(10) . . . . ?
C16 C15 C14 C13 -179.9(7) . . . . ?
C14 C15 C16 N2 -152.4(7) . . . . ?
C21 C17 C18 C19 62.1(13) . . . . ?
C17 N2 C16 C15 173.8(7) . . . . ?
C20 C17 C18 C19 -178.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_[Ru]-5
_database_code_depnum_ccdc_archive 'CCDC 1971295'
loop_
_audit_author_name
_audit_author_address
'Dr. SANJAY KUMAR Sanjay Kumar Singh'
;Professor 
India
;
_audit_update_record             
;
2023-06-27 deposited with the CCDC.	2023-12-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_[Ru]-5              
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        C18 Check
RESPONSE: This alert is generated because of the disorder in structure on attached side chain.
;
_vrf_PLAT973_[Ru]-5              
;
PROBLEM: Check Calcd Positive Resid. Density on       Ru1       1.66 eA-3
RESPONSE: Weak and relatively imprecise diffraction data resulted in slightly high residual density.
;
# Added during the CSD deposition process: Tuesday 27 June 2023 06:51 AM
# end Validation Reply Form

_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        '[Ru]-5'
_chemical_formula_moiety         'C20 H30 Cl N2 Ru, F6 P'
_chemical_formula_sum            'C20 H30 Cl F6 N2 P Ru'
_chemical_formula_weight         579.95
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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                   10.9086(2)
_cell_length_b                   9.2051(2)
_cell_length_c                   24.7878(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.912(2)
_cell_angle_gamma                90
_cell_volume                     2451.91(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8346
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.9200
_cell_measurement_theta_min      4.1110
_shelx_estimated_absorpt_T_max   0.370
_shelx_estimated_absorpt_T_min   0.296
_exptl_absorpt_coefficient_mu    7.304
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57796
_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            'reddish yellow'
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            15956
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.883
_diffrn_reflns_theta_min         3.620
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0309
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.975
_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   9.00   1.00    6.00    --    0.00 103.00 149.00   26
  2  ω      5.00  95.00   1.00    6.00    --   54.00-103.00  47.00   90
  3  ω    124.00 152.00   1.00    6.00    --  108.00 103.00 149.00   28
  4  ω     48.00 111.00   1.00    6.00    --  108.00-103.00  47.00   63
  5  ω    -63.00  15.00   1.00    6.00    --    0.00 -57.00   0.00   78
  6  ω     37.00  67.00   1.00    6.00    --    0.00  57.00 150.00   30
  7  ω    -19.00  10.00   1.00    6.00    --    0.00  57.00 150.00   29
  8  ω     32.00  64.00   1.00    6.00    --   54.00  38.00  30.00   32
  9  ω    -16.00  79.00   1.00    6.00    --   54.00 -38.00-150.00   95
 10  ω     30.00 126.00   1.00    6.00    --   54.00  38.00-180.00   96
 11  ω     24.00 111.00   1.00    6.00    --   54.00-125.00-120.00   87
 12  ω     29.00  55.00   1.00    6.00    --   54.00 -57.00 -90.00   26
 13  ω     -8.00  18.00   1.00    6.00    --   54.00 -57.00 -90.00   26
 14  ω     28.00  80.00   1.00    6.00    --   54.00 -38.00   0.00   52
 15  ω     79.00 121.00   1.00    6.00    --   54.00  38.00  30.00   42
 16  ω    129.00 177.00   1.00    6.00    --  108.00  77.00  30.00   48
 17  ω     86.00 165.00   1.00    6.00    --  108.00  63.00-150.00   79
 18  ω     67.00 113.00   1.00    6.00    --  108.00-111.00 150.00   46
 19  ω     78.00 110.00   1.00    6.00    --  108.00  77.00  30.00   32
 20  ω     40.00 129.00   1.00    6.00    --  108.00 -50.00  30.00   89
 21  ω     91.00 152.00   1.00    6.00    --  108.00  50.00 120.00   61
 22  ω     38.00  82.00   1.00    6.00    --  108.00 -77.00-180.00   44
 23  ω     74.00 173.00   1.00    6.00    --  108.00  25.00   0.00   99
 24  ω    119.00 178.00   1.00    6.00    --  108.00 111.00 -60.00   59
 25  ω    119.00 145.00   1.00    6.00    --  108.00 -91.00 -30.00   26
 26  ω     95.00 127.00   1.00    6.00    --  108.00 -50.00-120.00   32
 27  ω     41.00  94.00   1.00    6.00    --  108.00 -91.00 -30.00   53
 28  ω     37.00 105.00   1.00    6.00    --  108.00-111.00 -90.00   68
 29  ω     76.00 101.00   1.00    6.00    --  108.00 -50.00  90.00   25
 30  ω    106.00 131.00   1.00    6.00    --  108.00 111.00-120.00   25
 31  ω     60.00 110.00   1.00    6.00    --  108.00-111.00 -60.00   50
 32  ω     99.00 178.00   1.00    6.00    --  108.00  77.00  60.00   79
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3718
_reflns_number_total             4708
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.802
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.176
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.263
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         4708
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.1026
_refine_ls_restrained_S_all      1.263
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2923
_refine_ls_wR_factor_ref         0.3268
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N2(H2), C18(H18), C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C16(H16A,H16B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C3(H3), C11(H11), C14(H14), C12(H12), C13(H13)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C9(H9A,H9B,H9C),
 C20(H20A,H20B,H20C)
;
_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 0.81205(5) 0.58094(7) 0.40053(2) 0.0585(4) Uani 1 1 d . . . . .
Cl1 Cl 0.7995(2) 0.4660(3) 0.48621(8) 0.0780(6) Uani 1 1 d . . . . .
P1 P 0.3599(3) 0.9758(4) 0.32501(13) 0.1000(9) Uani 1 1 d . . . . .
N1 N 0.8795(6) 0.3791(8) 0.3805(2) 0.0630(14) Uani 1 1 d . . . . .
N2 N 0.6460(6) 0.4593(9) 0.3733(3) 0.0701(16) Uani 1 1 d . . . . .
H2 H 0.632027 0.411642 0.407060 0.084 Uiso 1 1 calc R . . . .
F2 F 0.3735(17) 1.0820(13) 0.2781(5) 0.180(6) Uani 1 1 d . . . . .
C4 C 0.7334(8) 0.7973(12) 0.3821(4) 0.077(2) Uani 1 1 d . . . . .
H4 H 0.650289 0.825400 0.376469 0.092 Uiso 1 1 calc R . . . .
C6 C 0.9292(9) 0.7512(10) 0.4412(4) 0.075(2) Uani 1 1 d . . . . .
H6 H 0.976590 0.747163 0.476157 0.090 Uiso 1 1 calc R . . . .
C7 C 0.9814(7) 0.7049(11) 0.3970(4) 0.072(2) Uani 1 1 d . . . . .
H7 H 1.064454 0.676710 0.402587 0.087 Uiso 1 1 calc R . . . .
C3 C 0.7852(9) 0.7469(11) 0.3366(3) 0.073(2) Uani 1 1 d . . . . .
H3 H 0.735648 0.745254 0.302102 0.088 Uiso 1 1 calc R . . . .
C2 C 0.9091(8) 0.6996(11) 0.3425(4) 0.074(2) Uani 1 1 d . . . . .
C11 C 1.0006(8) 0.3387(12) 0.3936(4) 0.079(2) Uani 1 1 d . . . . .
H11 H 1.057824 0.400959 0.413951 0.095 Uiso 1 1 calc R . . . .
C5 C 0.8023(8) 0.8060(10) 0.4345(4) 0.071(2) Uani 1 1 d . . . . .
C15 C 0.7986(8) 0.2872(10) 0.3529(3) 0.0664(18) Uani 1 1 d . . . . .
F5 F 0.3658(16) 0.8569(15) 0.3715(5) 0.201(6) Uani 1 1 d . . . . .
C14 C 0.8359(11) 0.1513(11) 0.3366(4) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.777173 0.087492 0.318015 0.101 Uiso 1 1 calc R . . . .
C17 C 0.5267(9) 0.5315(13) 0.3547(6) 0.095(3) Uani 1 1 d . . . . .
H17A H 0.528190 0.571374 0.318597 0.114 Uiso 1 1 calc R . . . .
H17B H 0.520597 0.612782 0.379019 0.114 Uiso 1 1 calc R . . . .
F4 F 0.2465(17) 0.8995(16) 0.2911(8) 0.223(7) Uani 1 1 d . . . . .
C18 C 0.4103(9) 0.4419(14) 0.3516(6) 0.089(3) Uani 1 1 d . . . . .
H18 H 0.431824 0.344781 0.339935 0.106 Uiso 1 1 calc R . . . .
C12 C 1.0398(10) 0.2047(14) 0.3768(4) 0.093(3) Uani 1 1 d . . . . .
H12 H 1.123221 0.178660 0.385623 0.111 Uiso 1 1 calc R . . . .
C13 C 0.9571(12) 0.1122(13) 0.3477(5) 0.086(3) Uani 1 1 d . . . . .
H13 H 0.983225 0.023583 0.335673 0.103 Uiso 1 1 calc R . . . .
F6 F 0.4447(14) 0.8681(16) 0.3006(5) 0.189(6) Uani 1 1 d . . . . .
C16 C 0.6682(9) 0.3376(16) 0.3396(5) 0.103(4) Uani 1 1 d . . . . .
H16A H 0.649673 0.365688 0.301386 0.123 Uiso 1 1 calc R . . . .
H16B H 0.612942 0.258505 0.345182 0.123 Uiso 1 1 calc R . . . .
C8 C 0.7529(13) 0.8568(15) 0.4844(4) 0.095(3) Uani 1 1 d . . . . .
H8 H 0.792959 0.797434 0.515289 0.114 Uiso 1 1 calc R . . . .
C1 C 0.9629(11) 0.6451(16) 0.2960(5) 0.101(3) Uani 1 1 d . . . . .
H1A H 1.013641 0.561687 0.307248 0.151 Uiso 1 1 calc GR . . . .
H1B H 1.012957 0.719694 0.283602 0.151 Uiso 1 1 calc GR . . . .
H1C H 0.897144 0.618455 0.266724 0.151 Uiso 1 1 calc GR . . . .
C10 C 0.6144(13) 0.837(2) 0.4800(5) 0.130(6) Uani 1 1 d . . . . .
H10A H 0.571642 0.904505 0.453963 0.195 Uiso 1 1 calc GR . . . .
H10B H 0.591184 0.853344 0.515168 0.195 Uiso 1 1 calc GR . . . .
H10C H 0.592200 0.739415 0.468239 0.195 Uiso 1 1 calc GR . . . .
C19 C 0.375(3) 0.423(5) 0.4026(11) 0.33(3) Uani 1 1 d . . . . .
H19A H 0.430576 0.476654 0.429774 0.501 Uiso 1 1 calc GR . . . .
H19B H 0.378107 0.322165 0.411976 0.501 Uiso 1 1 calc GR . . . .
H19C H 0.291610 0.458828 0.401171 0.501 Uiso 1 1 calc GR . . . .
C9 C 0.799(2) 1.015(2) 0.4958(9) 0.176(9) Uani 1 1 d . . . . .
H9A H 0.888228 1.016339 0.502534 0.265 Uiso 1 1 calc GR . . . .
H9B H 0.768640 1.051549 0.527256 0.265 Uiso 1 1 calc GR . . . .
H9C H 0.768349 1.074356 0.464560 0.265 Uiso 1 1 calc GR . . . .
C20 C 0.309(2) 0.495(3) 0.3080(12) 0.219(14) Uani 1 1 d . . . . .
H20A H 0.287586 0.593034 0.316210 0.329 Uiso 1 1 calc GR . . . .
H20B H 0.237471 0.433947 0.306284 0.329 Uiso 1 1 calc GR . . . .
H20C H 0.337144 0.493636 0.273320 0.329 Uiso 1 1 calc GR . . . .
F1 F 0.4795(13) 1.0479(14) 0.3610(6) 0.187(6) Uani 1 1 d . . . . .
F3 F 0.2861(17) 1.087(2) 0.3497(11) 0.281(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 Cl1 2.398(2) . ?
Ru1 N1 2.089(7) . ?
Ru1 N2 2.138(7) . ?
Ru1 C4 2.185(11) . ?
Ru1 C6 2.159(9) . ?
Ru1 C7 2.185(8) . ?
Ru1 C3 2.184(9) . ?
Ru1 C2 2.215(9) . ?
Ru1 C5 2.246(9) . ?
P1 F2 1.546(11) . ?
P1 F5 1.582(11) . ?
P1 F4 1.540(14) . ?
P1 F6 1.548(12) . ?
P1 F1 1.593(12) . ?
P1 F3 1.497(11) . ?
N1 C11 1.357(11) . ?
N1 C15 1.325(11) . ?
N2 C17 1.463(13) . ?
N2 C16 1.442(13) . ?
C4 C3 1.423(13) . ?
C4 C5 1.387(13) . ?
C6 C7 1.386(13) . ?
C6 C5 1.455(13) . ?
C7 C2 1.443(12) . ?
C3 C2 1.404(13) . ?
C2 C1 1.469(15) . ?
C11 C12 1.392(15) . ?
C5 C8 1.505(14) . ?
C15 C14 1.397(13) . ?
C15 C16 1.478(13) . ?
C14 C13 1.353(16) . ?
C17 C18 1.505(14) . ?
C18 C19 1.40(2) . ?
C18 C20 1.49(3) . ?
C12 C13 1.355(17) . ?
C8 C10 1.507(19) . ?
C8 C9 1.55(3) . ?

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 Cl1 83.89(19) . . ?
N1 Ru1 N2 76.9(3) . . ?
N1 Ru1 C4 154.5(3) . . ?
N1 Ru1 C6 123.5(3) . . ?
N1 Ru1 C7 96.9(3) . . ?
N1 Ru1 C3 117.3(3) . . ?
N1 Ru1 C2 93.3(3) . . ?
N1 Ru1 C5 161.9(3) . . ?
N2 Ru1 Cl1 82.8(2) . . ?
N2 Ru1 C4 97.5(3) . . ?
N2 Ru1 C6 158.2(3) . . ?
N2 Ru1 C7 159.5(3) . . ?
N2 Ru1 C3 97.8(3) . . ?
N2 Ru1 C2 121.8(3) . . ?
N2 Ru1 C5 120.6(3) . . ?
C4 Ru1 Cl1 120.5(2) . . ?
C4 Ru1 C7 79.6(4) . . ?
C4 Ru1 C2 68.2(3) . . ?
C4 Ru1 C5 36.5(3) . . ?
C6 Ru1 Cl1 91.5(3) . . ?
C6 Ru1 C4 67.4(3) . . ?
C6 Ru1 C7 37.2(4) . . ?
C6 Ru1 C3 80.0(4) . . ?
C6 Ru1 C2 68.6(4) . . ?
C6 Ru1 C5 38.5(3) . . ?
C7 Ru1 Cl1 116.3(2) . . ?
C7 Ru1 C2 38.3(3) . . ?
C7 Ru1 C5 68.2(3) . . ?
C3 Ru1 Cl1 158.5(3) . . ?
C3 Ru1 C4 38.0(3) . . ?
C3 Ru1 C7 67.3(3) . . ?
C3 Ru1 C2 37.2(3) . . ?
C3 Ru1 C5 67.5(3) . . ?
C2 Ru1 Cl1 154.1(2) . . ?
C2 Ru1 C5 81.2(4) . . ?
C5 Ru1 Cl1 93.5(2) . . ?
F2 P1 F5 171.1(10) . . ?
F2 P1 F6 88.3(8) . . ?
F2 P1 F1 89.0(8) . . ?
F5 P1 F1 87.3(8) . . ?
F4 P1 F2 92.9(9) . . ?
F4 P1 F5 90.6(8) . . ?
F4 P1 F6 88.4(11) . . ?
F4 P1 F1 177.5(8) . . ?
F6 P1 F5 83.6(9) . . ?
F6 P1 F1 89.9(9) . . ?
F3 P1 F2 90.2(12) . . ?
F3 P1 F5 97.7(12) . . ?
F3 P1 F4 95.6(12) . . ?
F3 P1 F6 175.8(11) . . ?
F3 P1 F1 86.1(11) . . ?
C11 N1 Ru1 123.7(6) . . ?
C15 N1 Ru1 117.4(6) . . ?
C15 N1 C11 118.9(8) . . ?
C17 N2 Ru1 121.4(7) . . ?
C16 N2 Ru1 111.8(6) . . ?
C16 N2 C17 113.6(8) . . ?
C3 C4 Ru1 70.9(6) . . ?
C5 C4 Ru1 74.1(6) . . ?
C5 C4 C3 122.4(8) . . ?
C7 C6 Ru1 72.4(5) . . ?
C7 C6 C5 121.9(8) . . ?
C5 C6 Ru1 74.0(5) . . ?
C6 C7 Ru1 70.4(5) . . ?
C6 C7 C2 121.2(8) . . ?
C2 C7 Ru1 72.0(5) . . ?
C4 C3 Ru1 71.0(5) . . ?
C2 C3 Ru1 72.6(5) . . ?
C2 C3 C4 121.7(8) . . ?
C7 C2 Ru1 69.7(5) . . ?
C7 C2 C1 121.3(9) . . ?
C3 C2 Ru1 70.2(5) . . ?
C3 C2 C7 116.6(8) . . ?
C3 C2 C1 122.1(9) . . ?
C1 C2 Ru1 129.9(8) . . ?
N1 C11 C12 120.6(9) . . ?
C4 C5 Ru1 69.4(6) . . ?
C4 C5 C6 116.0(8) . . ?
C4 C5 C8 125.0(9) . . ?
C6 C5 Ru1 67.5(5) . . ?
C6 C5 C8 118.8(9) . . ?
C8 C5 Ru1 129.9(8) . . ?
N1 C15 C14 121.3(8) . . ?
N1 C15 C16 116.4(8) . . ?
C14 C15 C16 122.3(9) . . ?
C13 C14 C15 120.2(10) . . ?
N2 C17 C18 117.6(10) . . ?
C19 C18 C17 112.5(14) . . ?
C19 C18 C20 114(2) . . ?
C20 C18 C17 111.7(14) . . ?
C13 C12 C11 120.4(10) . . ?
C14 C13 C12 118.7(10) . . ?
N2 C16 C15 111.5(8) . . ?
C5 C8 C10 113.5(10) . . ?
C5 C8 C9 106.9(11) . . ?
C10 C8 C9 114.7(15) . . ?

_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
;
