# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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. 
# 
#######################################################################

data_d19734_c
_audit_block_doi                 10.5517/ccdc.csd.cc22h9pl
_database_code_depnum_ccdc_archive 'CCDC 1921339'
loop_
_audit_author_name
_audit_author_address
'Manmath Narwane'
;acadmic
Taiwan
;
_audit_update_record             
;
2019-06-06 deposited with the CCDC.	2024-06-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H21 F6 N4 O2 P Ru'
_chemical_formula_sum            'C18 H21 F6 N4 O2 P Ru'
_chemical_formula_weight         571.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   13.5961(4)
_cell_length_b                   14.7808(5)
_cell_length_c                   10.8245(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.1970(10)
_cell_angle_gamma                90
_cell_volume                     2162.59(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    9962
_cell_measurement_theta_min      2.341
_cell_measurement_theta_max      25.031

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_F_000             1144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.61
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    0.873
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6178
_exptl_absorpt_correction_T_max  0.9743
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10613
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_av_R_equivalents  0.0350
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.341
_diffrn_reflns_theta_max         25.051
_diffrn_reflns_theta_full        25.051
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_point_group_measured_fraction_full 0.967
_reflns_number_total             3704
_reflns_number_gt                3179
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0081P)²+2.9632P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3704
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0579
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.23686(2) 0.41857(2) 0.29496(2) 0.01658(8) Uani 1 1 d . . . . .
N1 N 0.12838(19) 0.50019(17) 0.1944(2) 0.0219(6) Uani 1 1 d . . . . .
N2 N 0.11430(18) 0.40547(16) 0.3906(2) 0.0213(6) Uani 1 1 d . . . . .
N3 N 0.09196(19) 0.35103(17) 0.4833(2) 0.0233(6) Uani 1 1 d . . . . .
H9 H 0.1339 0.3182 0.5284 0.028 Uiso 1 1 calc R U . . .
N4 N 0.1747(2) 0.31221(17) 0.1869(2) 0.0227(6) Uani 1 1 d . . . . .
O1 O 0.08733(18) 0.29021(18) 0.1857(2) 0.0428(7) Uani 1 1 d . . . . .
O2 O 0.22559(17) 0.26927(17) 0.1168(2) 0.0379(6) Uani 1 1 d . . . . .
P1 P 0.67050(7) 0.47009(6) 0.17985(8) 0.0327(2) Uani 1 1 d . . . . .
C1 C 0.1430(2) 0.5514(2) 0.0950(3) 0.0261(7) Uani 1 1 d . . . . .
H1 H 0.2034 0.5482 0.0623 0.031 Uiso 1 1 calc R U . . .
C2 C 0.0709(3) 0.6083(2) 0.0406(3) 0.0317(8) Uani 1 1 d . . . . .
H2 H 0.0824 0.6433 -0.0278 0.038 Uiso 1 1 calc R U . . .
C3 C -0.0193(3) 0.6128(2) 0.0893(3) 0.0332(8) Uani 1 1 d . . . . .
H3 H -0.0682 0.6521 0.0550 0.040 Uiso 1 1 calc R U . . .
C4 C -0.0363(2) 0.5590(2) 0.1882(3) 0.0299(8) Uani 1 1 d . . . . .
H4 H -0.0972 0.5603 0.2200 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0383(2) 0.5031(2) 0.2399(3) 0.0219(7) Uani 1 1 d . . . . .
C6 C 0.0300(2) 0.4435(2) 0.3430(3) 0.0234(7) Uani 1 1 d . . . . .
C7 C -0.0494(2) 0.4135(2) 0.4081(3) 0.0276(7) Uani 1 1 d . . . . .
H7 H -0.1158 0.4297 0.3947 0.033 Uiso 1 1 calc R U . . .
C8 C -0.0051(2) 0.3554(2) 0.4950(3) 0.0253(7) Uani 1 1 d . . . . .
H8 H -0.0372 0.3238 0.5531 0.030 Uiso 1 1 calc R U . . .
C9 C 0.3729(2) 0.3411(2) 0.3583(3) 0.0232(7) Uani 1 1 d . . . . .
C10 C 0.3446(2) 0.3946(2) 0.4562(3) 0.0229(7) Uani 1 1 d . . . . .
H10 H 0.3342 0.3670 0.5309 0.027 Uiso 1 1 calc R U . . .
C11 C 0.3314(2) 0.4898(2) 0.4436(3) 0.0222(7) Uani 1 1 d . . . . .
H11 H 0.3144 0.5235 0.5107 0.027 Uiso 1 1 calc R U . . .
C12 C 0.3437(2) 0.5333(2) 0.3316(3) 0.0196(7) Uani 1 1 d . . . . .
C13 C 0.3713(2) 0.4795(2) 0.2315(3) 0.0232(7) Uani 1 1 d . . . . .
H13 H 0.3797 0.5069 0.1561 0.028 Uiso 1 1 calc R U . . .
C14 C 0.3859(2) 0.3866(2) 0.2450(3) 0.0248(7) Uani 1 1 d . . . . .
H14 H 0.4046 0.3534 0.1784 0.030 Uiso 1 1 calc R U . . .
C15 C 0.3851(3) 0.2407(2) 0.3711(3) 0.0363(9) Uani 1 1 d . . . . .
H15A H 0.4540 0.2264 0.3898 0.054 Uiso 1 1 calc R U . . .
H15B H 0.3600 0.2119 0.2946 0.054 Uiso 1 1 calc R U . . .
H15C H 0.3492 0.2194 0.4370 0.054 Uiso 1 1 calc R U . . .
C16 C 0.3310(2) 0.6344(2) 0.3168(3) 0.0289(8) Uani 1 1 d . . . . .
H16 H 0.3176 0.6473 0.2278 0.035 Uiso 1 1 calc R U . . .
C17 C 0.2471(3) 0.6741(3) 0.3807(4) 0.0483(10) Uani 1 1 d . . . . .
H17A H 0.1868 0.6428 0.3536 0.072 Uiso 1 1 calc R U . . .
H17B H 0.2398 0.7371 0.3599 0.072 Uiso 1 1 calc R U . . .
H17C H 0.2616 0.6678 0.4691 0.072 Uiso 1 1 calc R U . . .
C18 C 0.4295(3) 0.6793(3) 0.3638(4) 0.0513(11) Uani 1 1 d . . . . .
H18A H 0.4423 0.6712 0.4520 0.077 Uiso 1 1 calc R U . . .
H18B H 0.4262 0.7428 0.3449 0.077 Uiso 1 1 calc R U . . .
H18C H 0.4819 0.6521 0.3238 0.077 Uiso 1 1 calc R U . . .
F1 F 0.57919(17) 0.53093(17) 0.2031(3) 0.0728(8) Uani 1 1 d . . . . .
F2 F 0.6088(2) 0.41504(18) 0.0744(2) 0.0831(9) Uani 1 1 d . . . . .
F3 F 0.6414(2) 0.39950(16) 0.2809(2) 0.0610(7) Uani 1 1 d . . . . .
F4 F 0.76616(19) 0.41091(16) 0.1605(2) 0.0624(7) Uani 1 1 d . . . . .
F5 F 0.73653(16) 0.52541(16) 0.28637(18) 0.0515(6) Uani 1 1 d . . . . .
F6 F 0.70271(18) 0.54071(14) 0.07992(19) 0.0491(6) 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 N2 2.064(2) . ?
Ru1 N4 2.083(2) . ?
Ru1 N1 2.114(2) . ?
Ru1 C10 2.183(3) . ?
Ru1 C14 2.204(3) . ?
Ru1 C13 2.213(3) . ?
Ru1 C11 2.214(3) . ?
Ru1 C9 2.221(3) . ?
Ru1 C12 2.240(3) . ?
N1 C1 1.348(4) . ?
N1 C5 1.369(4) . ?
N2 C6 1.330(4) . ?
N2 N3 1.346(3) . ?
N3 C8 1.341(4) . ?
N3 H9 0.8600 . ?
N4 O1 1.230(3) . ?
N4 O2 1.253(3) . ?
P1 F2 1.569(2) . ?
P1 F1 1.575(2) . ?
P1 F3 1.593(2) . ?
P1 F6 1.598(2) . ?
P1 F4 1.600(2) . ?
P1 F5 1.606(2) . ?
C1 C2 1.374(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.388(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.379(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.436(4) . ?
C6 C7 1.423(4) . ?
C7 C8 1.365(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.409(4) . ?
C9 C14 1.426(4) . ?
C9 C15 1.498(4) . ?
C10 C11 1.423(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.398(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.426(4) . ?
C12 C16 1.510(4) . ?
C13 C14 1.393(4) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.515(5) . ?
C16 C18 1.532(5) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 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
N2 Ru1 N4 84.86(10) . . ?
N2 Ru1 N1 75.87(10) . . ?
N4 Ru1 N1 85.60(10) . . ?
N2 Ru1 C10 95.28(11) . . ?
N4 Ru1 C10 121.52(11) . . ?
N1 Ru1 C10 151.05(10) . . ?
N2 Ru1 C14 156.41(11) . . ?
N4 Ru1 C14 91.65(11) . . ?
N1 Ru1 C14 127.21(11) . . ?
C10 Ru1 C14 66.79(11) . . ?
N2 Ru1 C13 158.86(10) . . ?
N4 Ru1 C13 115.58(11) . . ?
N1 Ru1 C13 99.30(11) . . ?
C10 Ru1 C13 78.97(11) . . ?
C14 Ru1 C13 36.77(11) . . ?
N2 Ru1 C11 96.69(10) . . ?
N4 Ru1 C11 159.27(11) . . ?
N1 Ru1 C11 114.89(10) . . ?
C10 Ru1 C11 37.77(11) . . ?
C14 Ru1 C11 78.65(11) . . ?
C13 Ru1 C11 66.28(11) . . ?
N2 Ru1 C9 119.19(11) . . ?
N4 Ru1 C9 93.33(11) . . ?
N1 Ru1 C9 164.79(11) . . ?
C10 Ru1 C9 37.31(11) . . ?
C14 Ru1 C9 37.60(11) . . ?
C13 Ru1 C9 67.48(11) . . ?
C11 Ru1 C9 67.80(11) . . ?
N2 Ru1 C12 121.68(10) . . ?
N4 Ru1 C12 152.46(10) . . ?
N1 Ru1 C12 93.56(10) . . ?
C10 Ru1 C12 67.37(11) . . ?
C14 Ru1 C12 67.05(11) . . ?
C13 Ru1 C12 37.36(11) . . ?
C11 Ru1 C12 36.58(11) . . ?
C9 Ru1 C12 80.40(11) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Ru1 125.2(2) . . ?
C5 N1 Ru1 115.74(19) . . ?
C6 N2 N3 106.7(2) . . ?
C6 N2 Ru1 118.3(2) . . ?
N3 N2 Ru1 133.6(2) . . ?
C8 N3 N2 110.2(2) . . ?
C8 N3 H9 124.9 . . ?
N2 N3 H9 124.9 . . ?
O1 N4 O2 117.1(2) . . ?
O1 N4 Ru1 122.5(2) . . ?
O2 N4 Ru1 120.3(2) . . ?
F2 P1 F1 92.48(17) . . ?
F2 P1 F3 90.41(14) . . ?
F1 P1 F3 90.34(14) . . ?
F2 P1 F6 90.59(14) . . ?
F1 P1 F6 90.77(14) . . ?
F3 P1 F6 178.47(15) . . ?
F2 P1 F4 89.99(16) . . ?
F1 P1 F4 177.52(16) . . ?
F3 P1 F4 89.84(13) . . ?
F6 P1 F4 89.01(13) . . ?
F2 P1 F5 178.36(16) . . ?
F1 P1 F5 89.08(14) . . ?
F3 P1 F5 90.07(12) . . ?
F6 P1 F5 88.89(12) . . ?
F4 P1 F5 88.44(14) . . ?
N1 C1 C2 121.7(3) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 114.1(3) . . ?
C4 C5 C6 124.5(3) . . ?
N2 C6 C7 110.2(3) . . ?
N2 C6 C5 115.1(3) . . ?
C7 C6 C5 134.8(3) . . ?
C8 C7 C6 103.6(3) . . ?
C8 C7 H7 128.2 . . ?
C6 C7 H7 128.2 . . ?
N3 C8 C7 109.3(3) . . ?
N3 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
C10 C9 C14 116.8(3) . . ?
C10 C9 C15 121.5(3) . . ?
C14 C9 C15 121.6(3) . . ?
C10 C9 Ru1 69.88(17) . . ?
C14 C9 Ru1 70.57(17) . . ?
C15 C9 Ru1 128.3(2) . . ?
C9 C10 C11 121.7(3) . . ?
C9 C10 Ru1 72.81(17) . . ?
C11 C10 Ru1 72.32(16) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
Ru1 C10 H10 127.9 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 Ru1 72.73(16) . . ?
C10 C11 Ru1 69.92(16) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
Ru1 C11 H11 130.4 . . ?
C11 C12 C13 117.9(3) . . ?
C11 C12 C16 121.6(3) . . ?
C13 C12 C16 120.5(3) . . ?
C11 C12 Ru1 70.69(17) . . ?
C13 C12 Ru1 70.26(17) . . ?
C16 C12 Ru1 131.7(2) . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 Ru1 71.29(18) . . ?
C12 C13 Ru1 72.38(17) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
Ru1 C13 H13 129.3 . . ?
C13 C14 C9 121.8(3) . . ?
C13 C14 Ru1 71.95(18) . . ?
C9 C14 Ru1 71.83(17) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
Ru1 C14 H14 129.7 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 C17 114.8(3) . . ?
C12 C16 C18 107.9(3) . . ?
C17 C16 C18 110.8(3) . . ?
C12 C16 H16 107.7 . . ?
C17 C16 H16 107.7 . . ?
C18 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

_refine_diff_density_max         0.443
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.074



