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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 2266585'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-08-10 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         ?
_chemical_formula_sum            'C21 H21 Cl F6 N3 O P Ru S'
_chemical_formula_weight         644.96

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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_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, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   8.8814(6)
_cell_length_b                   22.8613(13)
_cell_length_c                   12.7791(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.276(5)
_cell_angle_gamma                90
_cell_volume                     2449.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6802
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      71.89
_cell_measurement_theta_min      3.87
_exptl_absorpt_correction_T_max  0.1848
_exptl_absorpt_correction_T_min  0.0565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    8.215
_shelx_estimated_absorpt_T_min   0.319
_shelx_estimated_absorpt_T_max   0.853


_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_diffrn_reflns_number            20435
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         5.331
_diffrn_reflns_theta_max         66.602
_diffrn_reflns_theta_full        66.602
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4115
_reflns_number_gt                3329
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.994
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0353P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.594(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4115
_refine_ls_number_parameters     320
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0842
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_restrained_S_all      0.895
_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 -0.60354(8) -0.50950(3) -0.58073(7) 0.01463(18) Uani 1 1 d . . . . .
Cl1 Cl -0.8287(3) -0.51446(11) -0.74720(19) 0.0208(6) Uani 1 1 d . . . . .
S1 S -0.5148(3) -0.68992(11) -0.6853(2) 0.0216(6) Uani 1 1 d . . . . .
O1 O -0.2587(9) -0.7150(3) -0.7807(7) 0.034(2) Uani 1 1 d . . . . .
N1 N -0.5241(11) -0.5826(4) -0.6398(8) 0.015(2) Uani 1 1 d . . . . .
N2 N -0.4052(11) -0.5855(4) -0.6864(8) 0.019(2) Uani 1 1 d . . . . .
N3 N -0.7213(11) -0.5800(4) -0.5333(8) 0.017(2) Uani 1 1 d . . . . .
C1 C -0.5635(15) -0.4183(6) -0.6157(10) 0.025(3) Uani 1 1 d . . . . .
H1 H -0.6013 -0.3975 -0.6838 0.030 Uiso 1 1 calc R U . . .
C2 C -0.6575(15) -0.4187(5) -0.5438(11) 0.018(3) Uani 1 1 d . . . . .
C3 C -0.5966(12) -0.4500(4) -0.4443(8) 0.020(2) Uani 1 1 d . . . . .
H3 H -0.6548 -0.4503 -0.3939 0.024 Uiso 1 1 calc R U . . .
C4 C -0.4511(12) -0.4812(4) -0.4167(8) 0.018(2) Uani 1 1 d . . . . .
H4 H -0.4155 -0.5033 -0.3501 0.022 Uiso 1 1 calc R U . . .
C5 C -0.3588(11) -0.4797(4) -0.4875(8) 0.021(2) Uani 1 1 d . . . . .
C6 C -0.4187(13) -0.4474(4) -0.5886(9) 0.022(2) Uani 1 1 d . . . . .
H6 H -0.3587 -0.4459 -0.6378 0.026 Uiso 1 1 calc R U . . .
C7 C -0.8135(13) -0.3848(4) -0.5772(9) 0.024(3) Uani 1 1 d . . . . .
H7 H -0.8554 -0.3830 -0.6600 0.028 Uiso 1 1 calc R U . . .
C8 C -0.9404(13) -0.4135(5) -0.5387(9) 0.033(3) Uani 1 1 d . . . . .
H8A H -0.9628 -0.4528 -0.5704 0.049 Uiso 1 1 calc R U . . .
H8B H -1.0381 -0.3900 -0.5632 0.049 Uiso 1 1 calc R U . . .
H8C H -0.9021 -0.4161 -0.4576 0.049 Uiso 1 1 calc R U . . .
C9 C -0.7783(16) -0.3228(5) -0.5343(11) 0.043(3) Uani 1 1 d . . . . .
H9A H -0.7461 -0.3229 -0.4532 0.065 Uiso 1 1 calc R U . . .
H9B H -0.8741 -0.2987 -0.5648 0.065 Uiso 1 1 calc R U . . .
H9C H -0.6918 -0.3066 -0.5572 0.065 Uiso 1 1 calc R U . . .
C10 C -0.2037(11) -0.5127(5) -0.4606(9) 0.026(2) Uani 1 1 d . . . . .
H10A H -0.2002 -0.5434 -0.4062 0.040 Uiso 1 1 calc R U . . .
H10B H -0.1144 -0.4857 -0.4297 0.040 Uiso 1 1 calc R U . . .
H10C H -0.1958 -0.5306 -0.5283 0.040 Uiso 1 1 calc R U . . .
C11 C -0.8190(13) -0.5748(5) -0.4720(10) 0.017(3) Uani 1 1 d . . . . .
H11 H -0.8296 -0.5379 -0.4409 0.020 Uiso 1 1 calc R U . . .
C12 C -0.9046(14) -0.6227(5) -0.4535(9) 0.029(3) Uani 1 1 d . . . . .
H12 H -0.9726 -0.6183 -0.4101 0.034 Uiso 1 1 calc R U . . .
C13 C -0.8901(13) -0.6764(5) -0.4984(9) 0.024(3) Uani 1 1 d . . . . .
H13 H -0.9489 -0.7092 -0.4877 0.029 Uiso 1 1 calc R U . . .
C14 C -0.7870(12) -0.6813(4) -0.5600(9) 0.024(3) Uani 1 1 d . . . . .
H14 H -0.7744 -0.7177 -0.5918 0.029 Uiso 1 1 calc R U . . .
C15 C -0.7039(12) -0.6332(4) -0.5744(9) 0.016(2) Uani 1 1 d . . . . .
C16 C -0.5900(13) -0.6330(4) -0.6329(8) 0.018(2) Uani 1 1 d . . . . .
C17 C -0.3864(12) -0.6389(4) -0.7117(8) 0.017(2) Uani 1 1 d . . . . .
C18 C -0.2659(13) -0.6558(5) -0.7598(9) 0.024(3) Uani 1 1 d . . . . .
C19 C -0.1486(12) -0.6267(5) -0.7804(9) 0.028(3) Uani 1 1 d . . . . .
H19 H -0.1274 -0.5859 -0.7715 0.034 Uiso 1 1 calc R U . . .
C20 C -0.0626(14) -0.6686(6) -0.8180(10) 0.031(3) Uani 1 1 d . . . . .
H20 H 0.0282 -0.6613 -0.8396 0.037 Uiso 1 1 calc R U . . .
C21 C -0.1320(13) -0.7209(6) -0.8180(10) 0.034(3) Uani 1 1 d . . . . .
H21 H -0.0979 -0.7567 -0.8406 0.040 Uiso 1 1 calc R U . . .
P1 P -0.2858(3) -0.66610(12) -0.3078(3) 0.0243(7) Uani 1 1 d . . . . .
F1 F -0.4699(7) -0.6516(3) -0.3268(6) 0.0422(19) Uani 1 1 d . . . . .
F2 F -0.2394(7) -0.6002(2) -0.2655(5) 0.0307(15) Uani 1 1 d . . . . .
F3 F -0.2626(8) -0.6864(3) -0.1835(6) 0.0411(19) Uani 1 1 d . . . . .
F4 F -0.1036(8) -0.6800(3) -0.2891(6) 0.0367(19) Uani 1 1 d . . . . .
F5 F -0.3323(7) -0.7313(3) -0.3501(6) 0.0396(18) Uani 1 1 d . . . . .
F6 F -0.3090(8) -0.6454(3) -0.4314(5) 0.0386(17) 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 N1 2.052(10) . ?
Ru1 N3 2.116(10) . ?
Ru1 C4 2.184(10) . ?
Ru1 C1 2.186(14) . ?
Ru1 C3 2.196(10) . ?
Ru1 C6 2.197(10) . ?
Ru1 C5 2.213(9) . ?
Ru1 C2 2.215(12) . ?
Ru1 Cl1 2.394(2) . ?
S1 C16 1.698(10) . ?
S1 C17 1.740(11) . ?
O1 C21 1.365(12) . ?
O1 C18 1.386(12) . ?
N1 C16 1.309(13) . ?
N1 N2 1.375(13) . ?
N2 C17 1.288(14) . ?
N3 C15 1.352(14) . ?
N3 C11 1.353(15) . ?
C1 C6 1.387(16) . ?
C1 C2 1.431(13) . ?
C1 H1 0.9500 . ?
C2 C3 1.402(16) . ?
C2 C7 1.522(16) . ?
C3 C4 1.415(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.407(14) . ?
C4 H4 0.9500 . ?
C5 C6 1.430(14) . ?
C5 C10 1.508(14) . ?
C6 H6 0.9500 . ?
C7 C9 1.515(15) . ?
C7 C8 1.520(15) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.397(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(14) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(13) . ?
C14 H14 0.9500 . ?
C15 C16 1.443(14) . ?
C17 C18 1.451(15) . ?
C18 C19 1.334(15) . ?
C19 C20 1.405(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.346(16) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
P1 F4 1.588(7) . ?
P1 F5 1.593(6) . ?
P1 F6 1.596(7) . ?
P1 F3 1.601(7) . ?
P1 F1 1.606(7) . ?
P1 F2 1.607(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ru1 N3 75.4(3) . . ?
N1 Ru1 C4 114.5(4) . . ?
N3 Ru1 C4 99.2(4) . . ?
N1 Ru1 C1 127.1(5) . . ?
N3 Ru1 C1 156.1(5) . . ?
C4 Ru1 C1 79.8(4) . . ?
N1 Ru1 C3 150.9(4) . . ?
N3 Ru1 C3 97.6(4) . . ?
C4 Ru1 C3 37.7(4) . . ?
C1 Ru1 C3 66.9(4) . . ?
N1 Ru1 C6 99.0(4) . . ?
N3 Ru1 C6 162.3(4) . . ?
C4 Ru1 C6 67.5(4) . . ?
C1 Ru1 C6 36.9(4) . . ?
C3 Ru1 C6 79.1(4) . . ?
N1 Ru1 C5 93.0(4) . . ?
N3 Ru1 C5 124.8(4) . . ?
C4 Ru1 C5 37.3(4) . . ?
C1 Ru1 C5 67.6(4) . . ?
C3 Ru1 C5 67.5(4) . . ?
C6 Ru1 C5 37.8(4) . . ?
N1 Ru1 C2 165.0(5) . . ?
N3 Ru1 C2 119.4(5) . . ?
C4 Ru1 C2 68.1(4) . . ?
C1 Ru1 C2 37.9(3) . . ?
C3 Ru1 C2 37.1(4) . . ?
C6 Ru1 C2 67.8(4) . . ?
C5 Ru1 C2 80.8(4) . . ?
N1 Ru1 Cl1 85.5(3) . . ?
N3 Ru1 Cl1 82.6(3) . . ?
C4 Ru1 Cl1 159.8(3) . . ?
C1 Ru1 Cl1 90.5(3) . . ?
C3 Ru1 Cl1 122.1(3) . . ?
C6 Ru1 Cl1 114.0(3) . . ?
C5 Ru1 Cl1 151.3(3) . . ?
C2 Ru1 Cl1 93.3(3) . . ?
C16 S1 C17 86.1(5) . . ?
C21 O1 C18 105.0(9) . . ?
C16 N1 N2 114.3(10) . . ?
C16 N1 Ru1 118.5(7) . . ?
N2 N1 Ru1 127.3(7) . . ?
C17 N2 N1 109.6(10) . . ?
C15 N3 C11 118.7(10) . . ?
C15 N3 Ru1 116.3(8) . . ?
C11 N3 Ru1 124.8(8) . . ?
C6 C1 C2 121.7(11) . . ?
C6 C1 Ru1 72.0(7) . . ?
C2 C1 Ru1 72.1(9) . . ?
C6 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
Ru1 C1 H1 129.3 . . ?
C3 C2 C1 117.0(11) . . ?
C3 C2 C7 123.9(11) . . ?
C1 C2 C7 119.1(11) . . ?
C3 C2 Ru1 70.7(6) . . ?
C1 C2 Ru1 69.9(9) . . ?
C7 C2 Ru1 131.2(8) . . ?
C2 C3 C4 122.0(10) . . ?
C2 C3 Ru1 72.2(6) . . ?
C4 C3 Ru1 70.7(6) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
Ru1 C3 H3 131.0 . . ?
C5 C4 C3 120.4(9) . . ?
C5 C4 Ru1 72.5(6) . . ?
C3 C4 Ru1 71.6(6) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
Ru1 C4 H4 128.3 . . ?
C4 C5 C6 118.1(10) . . ?
C4 C5 C10 121.5(9) . . ?
C6 C5 C10 120.3(10) . . ?
C4 C5 Ru1 70.2(6) . . ?
C6 C5 Ru1 70.5(5) . . ?
C10 C5 Ru1 129.0(7) . . ?
C1 C6 C5 120.8(11) . . ?
C1 C6 Ru1 71.1(7) . . ?
C5 C6 Ru1 71.7(6) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
Ru1 C6 H6 130.1 . . ?
C9 C7 C8 111.9(10) . . ?
C9 C7 C2 108.4(10) . . ?
C8 C7 C2 113.1(9) . . ?
C9 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C2 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 121.2(11) . . ?
N3 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C13 C12 C11 119.8(11) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 118.3(10) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 119.6(10) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
N3 C15 C14 122.2(10) . . ?
N3 C15 C16 112.8(10) . . ?
C14 C15 C16 124.9(10) . . ?
N1 C16 C15 116.3(10) . . ?
N1 C16 S1 113.9(8) . . ?
C15 C16 S1 129.5(8) . . ?
N2 C17 C18 122.2(10) . . ?
N2 C17 S1 116.1(8) . . ?
C18 C17 S1 121.7(8) . . ?
C19 C18 O1 111.1(10) . . ?
C19 C18 C17 133.2(10) . . ?
O1 C18 C17 115.4(9) . . ?
C18 C19 C20 106.0(10) . . ?
C18 C19 H19 127.0 . . ?
C20 C19 H19 127.0 . . ?
C21 C20 C19 107.8(11) . . ?
C21 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
C20 C21 O1 110.0(10) . . ?
C20 C21 H21 125.0 . . ?
O1 C21 H21 125.0 . . ?
F4 P1 F5 90.0(4) . . ?
F4 P1 F6 90.0(4) . . ?
F5 P1 F6 90.4(4) . . ?
F4 P1 F3 90.1(4) . . ?
F5 P1 F3 89.9(4) . . ?
F6 P1 F3 179.6(4) . . ?
F4 P1 F1 179.7(4) . . ?
F5 P1 F1 90.3(4) . . ?
F6 P1 F1 89.8(4) . . ?
F3 P1 F1 90.1(4) . . ?
F4 P1 F2 90.1(4) . . ?
F5 P1 F2 179.8(5) . . ?
F6 P1 F2 89.4(3) . . ?
F3 P1 F2 90.2(3) . . ?
F1 P1 F2 89.6(4) . . ?

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
C16 N1 N2 C17 -0.5(13) . . . . ?
Ru1 N1 N2 C17 178.8(7) . . . . ?
C6 C1 C2 C3 0(2) . . . . ?
Ru1 C1 C2 C3 54.5(10) . . . . ?
C6 C1 C2 C7 178.7(10) . . . . ?
Ru1 C1 C2 C7 -126.9(11) . . . . ?
C6 C1 C2 Ru1 -54.5(11) . . . . ?
C1 C2 C3 C4 -1.7(17) . . . . ?
C7 C2 C3 C4 179.8(10) . . . . ?
Ru1 C2 C3 C4 52.4(9) . . . . ?
C1 C2 C3 Ru1 -54.1(11) . . . . ?
C7 C2 C3 Ru1 127.3(11) . . . . ?
C2 C3 C4 C5 2.6(15) . . . . ?
Ru1 C3 C4 C5 55.7(8) . . . . ?
C2 C3 C4 Ru1 -53.1(9) . . . . ?
C3 C4 C5 C6 -1.9(14) . . . . ?
Ru1 C4 C5 C6 53.5(8) . . . . ?
C3 C4 C5 C10 -179.7(9) . . . . ?
Ru1 C4 C5 C10 -124.4(9) . . . . ?
C3 C4 C5 Ru1 -55.3(8) . . . . ?
C2 C1 C6 C5 0.6(18) . . . . ?
Ru1 C1 C6 C5 -53.9(9) . . . . ?
C2 C1 C6 Ru1 54.5(12) . . . . ?
C4 C5 C6 C1 0.3(14) . . . . ?
C10 C5 C6 C1 178.1(10) . . . . ?
Ru1 C5 C6 C1 53.6(9) . . . . ?
C4 C5 C6 Ru1 -53.4(8) . . . . ?
C10 C5 C6 Ru1 124.5(9) . . . . ?
C3 C2 C7 C9 90.1(13) . . . . ?
C1 C2 C7 C9 -88.5(14) . . . . ?
Ru1 C2 C7 C9 -176.5(9) . . . . ?
C3 C2 C7 C8 -34.7(15) . . . . ?
C1 C2 C7 C8 146.8(12) . . . . ?
Ru1 C2 C7 C8 58.8(14) . . . . ?
C15 N3 C11 C12 -1.9(17) . . . . ?
Ru1 N3 C11 C12 173.6(8) . . . . ?
N3 C11 C12 C13 -0.1(18) . . . . ?
C11 C12 C13 C14 1.1(17) . . . . ?
C12 C13 C14 C15 -0.1(16) . . . . ?
C11 N3 C15 C14 2.9(17) . . . . ?
Ru1 N3 C15 C14 -172.9(8) . . . . ?
C11 N3 C15 C16 -176.8(10) . . . . ?
Ru1 N3 C15 C16 7.3(13) . . . . ?
C13 C14 C15 N3 -1.9(17) . . . . ?
C13 C14 C15 C16 177.8(11) . . . . ?
N2 N1 C16 C15 173.9(10) . . . . ?
Ru1 N1 C16 C15 -5.5(13) . . . . ?
N2 N1 C16 S1 -1.0(12) . . . . ?
Ru1 N1 C16 S1 179.6(5) . . . . ?
N3 C15 C16 N1 -1.4(15) . . . . ?
C14 C15 C16 N1 178.9(9) . . . . ?
N3 C15 C16 S1 172.5(7) . . . . ?
C14 C15 C16 S1 -7.2(19) . . . . ?
C17 S1 C16 N1 1.6(8) . . . . ?
C17 S1 C16 C15 -172.4(12) . . . . ?
N1 N2 C17 C18 -178.3(9) . . . . ?
N1 N2 C17 S1 1.9(12) . . . . ?
C16 S1 C17 N2 -2.0(9) . . . . ?
C16 S1 C17 C18 178.1(9) . . . . ?
C21 O1 C18 C19 -1.3(13) . . . . ?
C21 O1 C18 C17 -176.1(9) . . . . ?
N2 C17 C18 C19 6(2) . . . . ?
S1 C17 C18 C19 -174.5(11) . . . . ?
N2 C17 C18 O1 178.9(10) . . . . ?
S1 C17 C18 O1 -1.2(13) . . . . ?
O1 C18 C19 C20 0.9(13) . . . . ?
C17 C18 C19 C20 174.4(12) . . . . ?
C18 C19 C20 C21 -0.2(14) . . . . ?
C19 C20 C21 O1 -0.7(14) . . . . ?
C18 O1 C21 C20 1.2(13) . . . . ?

_refine_diff_density_max         0.552
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2266586'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-08-10 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         ?
_chemical_formula_sum            'C21 H22 Cl F6 Ir N3 O P S'
_chemical_formula_weight         737.09

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'
Ir Ir -4.7710 6.5667 '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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 '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                   12.5825(5)
_cell_length_b                   12.3006(3)
_cell_length_c                   15.4471(6)
_cell_angle_alpha                90
_cell_angle_beta                 90.752(3)
_cell_angle_gamma                90
_cell_volume                     2390.58(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    31228
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.37
_cell_measurement_theta_min      3.51


_exptl_crystal_description       block
_exptl_crystal_colour            orange

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.048
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    13.922
_shelx_estimated_absorpt_T_min   0.246
_shelx_estimated_absorpt_T_max   0.606
_exptl_absorpt_correction_T_max  0.3104
_exptl_absorpt_correction_T_min  0.0332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;

_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50

_diffrn_reflns_number            26304
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.513
_diffrn_reflns_theta_max         72.354
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4541
_reflns_number_gt                4022
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0314P)²+7.1784P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4541
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0687
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.106
_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
Ir1 Ir 0.17084(2) 0.90571(2) 0.28523(2) 0.02139(7) Uani 1 1 d . . . . .
Cl1 Cl 0.06781(9) 0.84490(10) 0.16385(7) 0.0303(2) Uani 1 1 d . . . . .
S1 S 0.33399(9) 0.58091(9) 0.27686(8) 0.0294(3) Uani 1 1 d . . . . .
O1 O 0.1295(3) 0.5001(3) 0.4621(2) 0.0361(8) Uani 1 1 d . . . . .
N1 N 0.2205(3) 0.7472(3) 0.3020(2) 0.0245(8) Uani 1 1 d . . . . .
N2 N 0.1849(3) 0.6751(3) 0.3618(2) 0.0267(8) Uani 1 1 d . . . . .
N3 N 0.2957(3) 0.8875(3) 0.1962(2) 0.0247(8) Uani 1 1 d . . . . .
C1 C 0.0831(4) 0.9384(4) 0.4009(3) 0.0249(9) Uani 1 1 d . . . . .
C2 C 0.1958(4) 0.9608(4) 0.4169(3) 0.0264(10) Uani 1 1 d . . . . .
C3 C 0.2257(4) 1.0458(4) 0.3575(3) 0.0263(10) Uani 1 1 d . . . . .
C4 C 0.1339(4) 1.0748(3) 0.3050(3) 0.0240(9) Uani 1 1 d . . . . .
C5 C 0.0460(3) 1.0106(4) 0.3349(3) 0.0240(9) Uani 1 1 d . . . . .
C6 C 0.0178(4) 0.8577(4) 0.4502(3) 0.0334(11) Uani 1 1 d . . . . .
H6A H -0.0436 0.8355 0.4147 0.050 Uiso 1 1 calc R U . . .
H6B H -0.0069 0.8910 0.5039 0.050 Uiso 1 1 calc R U . . .
H6C H 0.0613 0.7938 0.4640 0.050 Uiso 1 1 calc R U . . .
C7 C 0.2625(4) 0.9091(4) 0.4841(3) 0.0340(11) Uani 1 1 d . . . . .
H7A H 0.2415 0.8329 0.4906 0.051 Uiso 1 1 calc R U . . .
H7B H 0.2534 0.9472 0.5392 0.051 Uiso 1 1 calc R U . . .
H7C H 0.3373 0.9128 0.4672 0.051 Uiso 1 1 calc R U . . .
C8 C 0.3338(4) 1.0944(4) 0.3494(4) 0.0334(11) Uani 1 1 d . . . . .
H8A H 0.3877 1.0395 0.3639 0.050 Uiso 1 1 calc R U . . .
H8B H 0.3409 1.1561 0.3892 0.050 Uiso 1 1 calc R U . . .
H8C H 0.3439 1.1194 0.2899 0.050 Uiso 1 1 calc R U . . .
C9 C 0.1259(4) 1.1655(4) 0.2412(3) 0.0337(11) Uani 1 1 d . . . . .
H9A H 0.1919 1.1701 0.2084 0.051 Uiso 1 1 calc R U . . .
H9B H 0.1143 1.2341 0.2719 0.051 Uiso 1 1 calc R U . . .
H9C H 0.0661 1.1520 0.2013 0.051 Uiso 1 1 calc R U . . .
C10 C -0.0650(4) 1.0179(4) 0.3001(3) 0.0323(11) Uani 1 1 d . . . . .
H10A H -0.0639 1.0161 0.2367 0.048 Uiso 1 1 calc R U . . .
H10B H -0.0974 1.0860 0.3193 0.048 Uiso 1 1 calc R U . . .
H10C H -0.1066 0.9563 0.3214 0.048 Uiso 1 1 calc R U . . .
C11 C 0.3252(4) 0.9648(4) 0.1401(3) 0.0264(10) Uani 1 1 d . . . . .
H11 H 0.2953 1.0354 0.1448 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3973(4) 0.9447(4) 0.0763(3) 0.0342(11) Uani 1 1 d . . . . .
H12 H 0.4175 1.0012 0.0380 0.041 Uiso 1 1 calc R U . . .
C13 C 0.4404(4) 0.8421(4) 0.0680(3) 0.0327(11) Uani 1 1 d . . . . .
H13 H 0.4901 0.8272 0.0238 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4101(4) 0.7610(4) 0.1253(3) 0.0317(11) Uani 1 1 d . . . . .
H14 H 0.4382 0.6896 0.1206 0.038 Uiso 1 1 calc R U . . .
C15 C 0.3386(3) 0.7861(4) 0.1888(3) 0.0232(9) Uani 1 1 d . . . . .
C16 C 0.2975(4) 0.7119(4) 0.2529(3) 0.0256(9) Uani 1 1 d . . . . .
C17 C 0.2371(4) 0.5830(4) 0.3558(3) 0.0278(10) Uani 1 1 d . . . . .
C18 C 0.2126(4) 0.4896(4) 0.4073(3) 0.0289(10) Uani 1 1 d . . . . .
C19 C 0.2557(4) 0.3887(4) 0.4134(3) 0.0341(11) Uani 1 1 d . . . . .
H19 H 0.3146 0.3614 0.3822 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1949(4) 0.3322(4) 0.4756(3) 0.0375(12) Uani 1 1 d . . . . .
H20 H 0.2053 0.2595 0.4946 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1194(5) 0.4021(4) 0.5024(3) 0.0387(12) Uani 1 1 d . . . . .
H21 H 0.0665 0.3854 0.5437 0.046 Uiso 1 1 calc R U . . .
P1 P 0.58606(9) 0.83406(10) 0.36627(8) 0.0266(3) Uani 1 1 d . . . . .
F1 F 0.4614(2) 0.8126(3) 0.3629(2) 0.0461(8) Uani 1 1 d . . . . .
F2 F 0.5666(2) 0.9621(2) 0.3731(2) 0.0405(7) Uani 1 1 d . . . . .
F3 F 0.7107(2) 0.8559(3) 0.3696(2) 0.0518(9) Uani 1 1 d . . . . .
F4 F 0.6062(3) 0.7060(2) 0.3609(2) 0.0528(9) Uani 1 1 d . . . . .
F5 F 0.5885(3) 0.8425(3) 0.2637(2) 0.0541(9) Uani 1 1 d . . . . .
F6 F 0.5837(3) 0.8267(3) 0.46900(19) 0.0549(9) 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
Ir1 N1 2.063(4) . ?
Ir1 N3 2.114(4) . ?
Ir1 C1 2.151(4) . ?
Ir1 C4 2.154(4) . ?
Ir1 C3 2.162(5) . ?
Ir1 C2 2.162(4) . ?
Ir1 C5 2.180(4) . ?
Ir1 Cl1 2.3857(11) . ?
S1 C16 1.714(5) . ?
S1 C17 1.736(5) . ?
O1 C18 1.360(6) . ?
O1 C21 1.363(6) . ?
N1 C16 1.311(6) . ?
N1 N2 1.361(5) . ?
N2 C17 1.314(6) . ?
N3 C11 1.341(6) . ?
N3 C15 1.365(6) . ?
C1 C5 1.426(6) . ?
C1 C2 1.462(7) . ?
C1 C6 1.502(7) . ?
C2 C3 1.444(7) . ?
C2 C7 1.471(6) . ?
C3 C4 1.448(6) . ?
C3 C8 1.492(7) . ?
C4 C5 1.440(6) . ?
C4 C9 1.491(6) . ?
C5 C10 1.493(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.370(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.391(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.448(7) . ?
C17 C18 1.434(7) . ?
C18 C19 1.357(7) . ?
C19 C20 1.417(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.351(8) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
P1 F5 1.589(3) . ?
P1 F6 1.590(3) . ?
P1 F1 1.591(3) . ?
P1 F3 1.591(3) . ?
P1 F2 1.598(3) . ?
P1 F4 1.598(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 Ir1 N3 75.81(15) . . ?
N1 Ir1 C1 103.34(16) . . ?
N3 Ir1 C1 162.64(17) . . ?
N1 Ir1 C4 163.88(16) . . ?
N3 Ir1 C4 110.96(16) . . ?
C1 Ir1 C4 65.65(17) . . ?
N1 Ir1 C3 126.49(16) . . ?
N3 Ir1 C3 100.67(16) . . ?
C1 Ir1 C3 65.51(17) . . ?
C4 Ir1 C3 39.20(17) . . ?
N1 Ir1 C2 97.96(16) . . ?
N3 Ir1 C2 123.03(17) . . ?
C1 Ir1 C2 39.62(18) . . ?
C4 Ir1 C2 65.99(17) . . ?
C3 Ir1 C2 39.01(18) . . ?
N1 Ir1 C5 137.21(16) . . ?
N3 Ir1 C5 146.81(16) . . ?
C1 Ir1 C5 38.44(17) . . ?
C4 Ir1 C5 38.82(17) . . ?
C3 Ir1 C5 64.73(17) . . ?
C2 Ir1 C5 65.16(17) . . ?
N1 Ir1 Cl1 87.86(11) . . ?
N3 Ir1 Cl1 81.74(11) . . ?
C1 Ir1 Cl1 115.61(13) . . ?
C4 Ir1 Cl1 107.34(13) . . ?
C3 Ir1 Cl1 145.34(13) . . ?
C2 Ir1 Cl1 155.23(13) . . ?
C5 Ir1 Cl1 94.34(12) . . ?
C16 S1 C17 87.1(2) . . ?
C18 O1 C21 106.1(4) . . ?
C16 N1 N2 115.4(4) . . ?
C16 N1 Ir1 117.7(3) . . ?
N2 N1 Ir1 126.8(3) . . ?
C17 N2 N1 110.1(4) . . ?
C11 N3 C15 118.7(4) . . ?
C11 N3 Ir1 124.0(3) . . ?
C15 N3 Ir1 116.7(3) . . ?
C5 C1 C2 108.1(4) . . ?
C5 C1 C6 126.7(4) . . ?
C2 C1 C6 125.1(4) . . ?
C5 C1 Ir1 71.9(2) . . ?
C2 C1 Ir1 70.6(2) . . ?
C6 C1 Ir1 125.9(3) . . ?
C3 C2 C1 106.9(4) . . ?
C3 C2 C7 127.6(4) . . ?
C1 C2 C7 125.5(4) . . ?
C3 C2 Ir1 70.5(2) . . ?
C1 C2 Ir1 69.8(2) . . ?
C7 C2 Ir1 127.1(3) . . ?
C2 C3 C4 108.7(4) . . ?
C2 C3 C8 126.1(4) . . ?
C4 C3 C8 125.2(4) . . ?
C2 C3 Ir1 70.5(3) . . ?
C4 C3 Ir1 70.1(2) . . ?
C8 C3 Ir1 124.1(3) . . ?
C5 C4 C3 107.2(4) . . ?
C5 C4 C9 125.2(4) . . ?
C3 C4 C9 127.0(4) . . ?
C5 C4 Ir1 71.6(2) . . ?
C3 C4 Ir1 70.7(2) . . ?
C9 C4 Ir1 129.9(3) . . ?
C1 C5 C4 109.0(4) . . ?
C1 C5 C10 126.2(4) . . ?
C4 C5 C10 124.8(4) . . ?
C1 C5 Ir1 69.7(2) . . ?
C4 C5 Ir1 69.6(2) . . ?
C10 C5 Ir1 125.7(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 121.9(4) . . ?
N3 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 119.1(4) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 118.7(5) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N3 C15 C14 121.9(4) . . ?
N3 C15 C16 112.0(4) . . ?
C14 C15 C16 126.1(4) . . ?
N1 C16 C15 117.4(4) . . ?
N1 C16 S1 112.6(3) . . ?
C15 C16 S1 130.0(3) . . ?
N2 C17 C18 122.7(5) . . ?
N2 C17 S1 114.8(4) . . ?
C18 C17 S1 122.4(4) . . ?
C19 C18 O1 110.7(4) . . ?
C19 C18 C17 133.0(5) . . ?
O1 C18 C17 116.2(4) . . ?
C18 C19 C20 106.0(5) . . ?
C18 C19 H19 127.0 . . ?
C20 C19 H19 127.0 . . ?
C21 C20 C19 106.5(5) . . ?
C21 C20 H20 126.7 . . ?
C19 C20 H20 126.7 . . ?
C20 C21 O1 110.6(5) . . ?
C20 C21 H21 124.7 . . ?
O1 C21 H21 124.7 . . ?
F5 P1 F6 179.6(2) . . ?
F5 P1 F1 90.61(19) . . ?
F6 P1 F1 89.51(19) . . ?
F5 P1 F3 89.4(2) . . ?
F6 P1 F3 90.5(2) . . ?
F1 P1 F3 179.8(2) . . ?
F5 P1 F2 90.41(18) . . ?
F6 P1 F2 89.17(19) . . ?
F1 P1 F2 90.80(17) . . ?
F3 P1 F2 89.05(17) . . ?
F5 P1 F4 90.4(2) . . ?
F6 P1 F4 90.0(2) . . ?
F1 P1 F4 89.49(18) . . ?
F3 P1 F4 90.66(18) . . ?
F2 P1 F4 179.1(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
C16 N1 N2 C17 -0.7(5) . . . . ?
Ir1 N1 N2 C17 -177.6(3) . . . . ?
C5 C1 C2 C3 -1.4(5) . . . . ?
C6 C1 C2 C3 -178.1(4) . . . . ?
Ir1 C1 C2 C3 61.1(3) . . . . ?
C5 C1 C2 C7 175.8(4) . . . . ?
C6 C1 C2 C7 -0.9(7) . . . . ?
Ir1 C1 C2 C7 -121.7(5) . . . . ?
C5 C1 C2 Ir1 -62.5(3) . . . . ?
C6 C1 C2 Ir1 120.9(4) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C7 C2 C3 C4 -177.8(4) . . . . ?
Ir1 C2 C3 C4 59.9(3) . . . . ?
C1 C2 C3 C8 -179.2(4) . . . . ?
C7 C2 C3 C8 3.7(8) . . . . ?
Ir1 C2 C3 C8 -118.6(5) . . . . ?
C1 C2 C3 Ir1 -60.6(3) . . . . ?
C7 C2 C3 Ir1 122.3(5) . . . . ?
C2 C3 C4 C5 2.5(5) . . . . ?
C8 C3 C4 C5 -179.0(4) . . . . ?
Ir1 C3 C4 C5 62.7(3) . . . . ?
C2 C3 C4 C9 173.8(4) . . . . ?
C8 C3 C4 C9 -7.7(7) . . . . ?
Ir1 C3 C4 C9 -126.0(5) . . . . ?
C2 C3 C4 Ir1 -60.1(3) . . . . ?
C8 C3 C4 Ir1 118.3(5) . . . . ?
C2 C1 C5 C4 3.0(5) . . . . ?
C6 C1 C5 C4 179.6(4) . . . . ?
Ir1 C1 C5 C4 -58.7(3) . . . . ?
C2 C1 C5 C10 -178.3(4) . . . . ?
C6 C1 C5 C10 -1.7(7) . . . . ?
Ir1 C1 C5 C10 120.0(5) . . . . ?
C2 C1 C5 Ir1 61.7(3) . . . . ?
C6 C1 C5 Ir1 -121.7(5) . . . . ?
C3 C4 C5 C1 -3.4(5) . . . . ?
C9 C4 C5 C1 -174.9(4) . . . . ?
Ir1 C4 C5 C1 58.7(3) . . . . ?
C3 C4 C5 C10 177.9(4) . . . . ?
C9 C4 C5 C10 6.4(7) . . . . ?
Ir1 C4 C5 C10 -120.0(4) . . . . ?
C3 C4 C5 Ir1 -62.1(3) . . . . ?
C9 C4 C5 Ir1 126.4(5) . . . . ?
C15 N3 C11 C12 -0.4(7) . . . . ?
Ir1 N3 C11 C12 -171.5(4) . . . . ?
N3 C11 C12 C13 0.9(7) . . . . ?
C11 C12 C13 C14 -0.4(7) . . . . ?
C12 C13 C14 C15 -0.5(7) . . . . ?
C11 N3 C15 C14 -0.6(6) . . . . ?
Ir1 N3 C15 C14 171.2(3) . . . . ?
C11 N3 C15 C16 -179.0(4) . . . . ?
Ir1 N3 C15 C16 -7.2(5) . . . . ?
C13 C14 C15 N3 1.0(7) . . . . ?
C13 C14 C15 C16 179.2(4) . . . . ?
N2 N1 C16 C15 -179.4(4) . . . . ?
Ir1 N1 C16 C15 -2.2(5) . . . . ?
N2 N1 C16 S1 0.3(5) . . . . ?
Ir1 N1 C16 S1 177.52(19) . . . . ?
N3 C15 C16 N1 6.1(6) . . . . ?
C14 C15 C16 N1 -172.2(4) . . . . ?
N3 C15 C16 S1 -173.5(3) . . . . ?
C14 C15 C16 S1 8.2(7) . . . . ?
C17 S1 C16 N1 0.1(3) . . . . ?
C17 S1 C16 C15 179.8(4) . . . . ?
N1 N2 C17 C18 -176.3(4) . . . . ?
N1 N2 C17 S1 0.7(5) . . . . ?
C16 S1 C17 N2 -0.5(4) . . . . ?
C16 S1 C17 C18 176.5(4) . . . . ?
C21 O1 C18 C19 -1.0(5) . . . . ?
C21 O1 C18 C17 178.7(4) . . . . ?
N2 C17 C18 C19 -178.7(5) . . . . ?
S1 C17 C18 C19 4.5(8) . . . . ?
N2 C17 C18 O1 1.7(7) . . . . ?
S1 C17 C18 O1 -175.1(3) . . . . ?
O1 C18 C19 C20 0.4(6) . . . . ?
C17 C18 C19 C20 -179.2(5) . . . . ?
C18 C19 C20 C21 0.3(6) . . . . ?
C19 C20 C21 O1 -1.0(6) . . . . ?
C18 O1 C21 C20 1.2(6) . . . . ?

_refine_diff_density_max         0.656
_refine_diff_density_min         -1.246
_refine_diff_density_rms         0.136

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2266587'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-08-10 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         ?
_chemical_formula_sum            'C21 H21 F6 I N3 O P Ru S'
_chemical_formula_weight         736.41

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'
O O 0.0492 0.0322 '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'
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   9.1768(2)
_cell_length_b                   10.2321(2)
_cell_length_c                   15.0893(2)
_cell_angle_alpha                73.270(2)
_cell_angle_beta                 75.493(2)
_cell_angle_gamma                78.754(2)
_cell_volume                     1302.03(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6223
_cell_measurement_theta_min      3.236
_cell_measurement_theta_max      68.256

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.878
_exptl_crystal_F_000             716
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    16.092
_shelx_estimated_absorpt_T_min   0.076
_shelx_estimated_absorpt_T_max   0.359
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_T_max  0.410
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12025
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.126
_diffrn_reflns_theta_max         68.251
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4723
_reflns_number_gt                4453
_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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0733P)²+0.2872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00224(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4723
_refine_ls_number_parameters     320
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.1117
_refine_ls_wR_factor_gt          0.1101
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_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 0.56745(3) 0.53129(2) 0.19336(2) 0.03944(13) Uani 1 1 d . . . . .
I1 I 0.78356(3) 0.43141(3) 0.06257(2) 0.06279(14) Uani 1 1 d . . . . .
S1 S 0.46873(12) 0.09469(9) 0.31121(7) 0.0513(2) Uani 1 1 d . . . . .
P1 P 0.25241(15) 0.25350(12) 0.53933(8) 0.0604(3) Uani 1 1 d . . . . .
N2 N 0.4860(4) 0.3450(3) 0.2277(2) 0.0446(6) Uani 1 1 d . . . . .
F3 F 0.3929(4) 0.1369(3) 0.5257(3) 0.0946(10) Uani 1 1 d . . . . .
N1 N 0.6932(4) 0.4018(3) 0.2935(2) 0.0432(6) Uani 1 1 d . . . . .
N3 N 0.3711(4) 0.3164(3) 0.1974(2) 0.0481(7) Uani 1 1 d . . . . .
O1 O 0.2100(5) -0.0009(3) 0.2700(3) 0.0843(11) Uani 1 1 d . . . . .
F4 F 0.2183(5) 0.1842(6) 0.6496(2) 0.1250(18) Uani 1 1 d . . . . .
F2 F 0.1463(5) 0.1582(5) 0.5274(3) 0.1177(14) Uani 1 1 d . . . . .
C16 C 0.6134(5) 0.7496(4) 0.1283(3) 0.0513(9) Uani 1 1 d . . . . .
C5 C 0.6645(4) 0.2688(4) 0.3260(2) 0.0448(7) Uani 1 1 d . . . . .
C6 C 0.5482(4) 0.2422(4) 0.2873(2) 0.0436(7) Uani 1 1 d . . . . .
F1 F 0.2910(6) 0.3198(4) 0.4309(3) 0.133(2) Uani 1 1 d . . . . .
C17 C 0.5711(5) 0.7269(4) 0.2268(3) 0.0503(8) Uani 1 1 d . . . . .
H17 H 0.6334 0.7476 0.2596 0.060 Uiso 1 1 calc R U . . .
F6 F 0.3585(5) 0.3441(5) 0.5574(3) 0.1203(14) Uani 1 1 d . . . . .
F5 F 0.1121(5) 0.3701(5) 0.5489(4) 0.1264(16) Uani 1 1 d . . . . .
C8 C 0.2253(5) 0.1331(4) 0.2238(3) 0.0542(9) Uani 1 1 d . . . . .
C15 C 0.5151(5) 0.7135(4) 0.0817(3) 0.0546(9) Uani 1 1 d . . . . .
H15 H 0.5421 0.7256 0.0164 0.065 Uiso 1 1 calc R U . . .
C1 C 0.7984(5) 0.4396(4) 0.3253(3) 0.0542(9) Uani 1 1 d . . . . .
H1 H 0.8191 0.5301 0.3035 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3483(4) 0.1888(4) 0.2373(3) 0.0500(8) Uani 1 1 d . . . . .
C18 C 0.4330(5) 0.6721(4) 0.2776(3) 0.0553(9) Uani 1 1 d . . . . .
H18 H 0.4072 0.6573 0.3431 0.066 Uiso 1 1 calc R U . . .
C13 C 0.3363(5) 0.6405(4) 0.2306(3) 0.0589(10) Uani 1 1 d . . . . .
C14 C 0.3793(5) 0.6604(4) 0.1309(3) 0.0603(11) Uani 1 1 d . . . . .
H14 H 0.3177 0.6383 0.0984 0.072 Uiso 1 1 calc R U . . .
C4 C 0.7385(5) 0.1733(4) 0.3915(3) 0.0592(10) Uani 1 1 d . . . . .
H4 H 0.7155 0.0834 0.4138 0.071 Uiso 1 1 calc R U . . .
C2 C 0.8774(6) 0.3466(5) 0.3902(3) 0.0639(11) Uani 1 1 d . . . . .
H2 H 0.9504 0.3748 0.4111 0.077 Uiso 1 1 calc R U . . .
C19 C 0.7564(6) 0.8106(5) 0.0710(3) 0.0667(12) Uani 1 1 d . . . . .
H19 H 0.7860 0.7794 0.0126 0.080 Uiso 1 1 calc R U . . .
C11 C 0.1089(5) 0.1893(5) 0.1788(3) 0.0636(10) Uani 1 1 d . . . . .
H11 H 0.0925 0.2797 0.1434 0.076 Uiso 1 1 calc R U . . .
C3 C 0.8469(6) 0.2138(5) 0.4228(4) 0.0678(12) Uani 1 1 d . . . . .
H3 H 0.8992 0.1509 0.4660 0.081 Uiso 1 1 calc R U . . .
C12 C 0.1910(5) 0.5823(5) 0.2832(5) 0.0854(18) Uani 1 1 d . . . . .
H12A H 0.1910 0.4972 0.2683 0.128 Uiso 1 1 calc R U . . .
H12B H 0.1061 0.6467 0.2647 0.128 Uiso 1 1 calc R U . . .
H12C H 0.1834 0.5661 0.3500 0.128 Uiso 1 1 calc R U . . .
C10 C 0.0184(6) 0.0874(6) 0.1951(5) 0.0773(14) Uani 1 1 d . . . . .
H10 H -0.0683 0.0955 0.1715 0.093 Uiso 1 1 calc R U . . .
C21 C 0.8905(6) 0.7682(7) 0.1186(4) 0.0863(17) Uani 1 1 d . . . . .
H21A H 0.8607 0.7848 0.1805 0.129 Uiso 1 1 calc R U . . .
H21B H 0.9709 0.8208 0.0817 0.129 Uiso 1 1 calc R U . . .
H21C H 0.9252 0.6720 0.1240 0.129 Uiso 1 1 calc R U . . .
C9 C 0.0803(7) -0.0244(6) 0.2511(5) 0.0915(18) Uani 1 1 d . . . . .
H9 H 0.0406 -0.1075 0.2744 0.110 Uiso 1 1 calc R U . . .
C20 C 0.7162(10) 0.9669(7) 0.0431(8) 0.139(4) Uani 1 1 d . . . . .
H20A H 0.6333 0.9905 0.0107 0.209 Uiso 1 1 calc R U . . .
H20B H 0.8028 1.0075 0.0020 0.209 Uiso 1 1 calc R U . . .
H20C H 0.6873 1.0010 0.0989 0.209 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 N2 2.063(3) . ?
Ru1 N1 2.120(3) . ?
Ru1 C18 2.189(4) . ?
Ru1 C15 2.190(3) . ?
Ru1 C14 2.196(4) . ?
Ru1 C17 2.209(4) . ?
Ru1 C13 2.214(4) . ?
Ru1 C16 2.243(3) . ?
Ru1 I1 2.6986(4) . ?
S1 C6 1.710(4) . ?
S1 C7 1.725(4) . ?
P1 F1 1.557(4) . ?
P1 F2 1.579(4) . ?
P1 F5 1.584(4) . ?
P1 F6 1.585(4) . ?
P1 F4 1.586(3) . ?
P1 F3 1.593(4) . ?
N2 C6 1.311(5) . ?
N2 N3 1.358(4) . ?
N1 C1 1.341(5) . ?
N1 C5 1.360(5) . ?
N3 C7 1.305(5) . ?
O1 C8 1.364(5) . ?
O1 C9 1.369(7) . ?
C16 C17 1.402(6) . ?
C16 C15 1.429(6) . ?
C16 C19 1.516(6) . ?
C5 C4 1.383(5) . ?
C5 C6 1.439(5) . ?
C17 C18 1.432(6) . ?
C8 C11 1.353(6) . ?
C8 C7 1.440(6) . ?
C15 C14 1.403(6) . ?
C1 C2 1.393(6) . ?
C18 C13 1.398(7) . ?
C13 C14 1.420(7) . ?
C13 C12 1.506(6) . ?
C4 C3 1.376(7) . ?
C2 C3 1.364(7) . ?
C19 C21 1.508(8) . ?
C19 C20 1.527(9) . ?
C11 C10 1.386(7) . ?
C10 C9 1.333(9) . ?

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 N1 76.09(11) . . ?
N2 Ru1 C18 113.48(15) . . ?
N1 Ru1 C18 99.00(14) . . ?
N2 Ru1 C15 126.81(14) . . ?
N1 Ru1 C15 156.06(14) . . ?
C18 Ru1 C15 79.13(16) . . ?
N2 Ru1 C14 97.61(14) . . ?
N1 Ru1 C14 161.47(16) . . ?
C18 Ru1 C14 67.15(18) . . ?
C15 Ru1 C14 37.32(16) . . ?
N2 Ru1 C17 150.16(14) . . ?
N1 Ru1 C17 97.01(13) . . ?
C18 Ru1 C17 38.00(16) . . ?
C15 Ru1 C17 66.69(15) . . ?
C14 Ru1 C17 79.70(16) . . ?
N2 Ru1 C13 91.88(14) . . ?
N1 Ru1 C13 124.33(15) . . ?
C18 Ru1 C13 37.03(18) . . ?
C15 Ru1 C13 67.37(17) . . ?
C14 Ru1 C13 37.57(19) . . ?
C17 Ru1 C13 67.77(16) . . ?
N2 Ru1 C16 164.36(14) . . ?
N1 Ru1 C16 119.51(13) . . ?
C18 Ru1 C16 67.49(15) . . ?
C15 Ru1 C16 37.60(15) . . ?
C14 Ru1 C16 67.94(15) . . ?
C17 Ru1 C16 36.69(15) . . ?
C13 Ru1 C16 80.22(16) . . ?
N2 Ru1 I1 85.76(9) . . ?
N1 Ru1 I1 85.93(9) . . ?
C18 Ru1 I1 160.75(11) . . ?
C15 Ru1 I1 88.81(13) . . ?
C14 Ru1 I1 111.25(14) . . ?
C17 Ru1 I1 123.15(11) . . ?
C13 Ru1 I1 148.14(13) . . ?
C16 Ru1 I1 93.83(11) . . ?
C6 S1 C7 86.64(18) . . ?
F1 P1 F2 92.3(3) . . ?
F1 P1 F5 89.2(3) . . ?
F2 P1 F5 89.9(3) . . ?
F1 P1 F6 90.9(3) . . ?
F2 P1 F6 176.7(3) . . ?
F5 P1 F6 90.8(3) . . ?
F1 P1 F4 178.3(3) . . ?
F2 P1 F4 88.4(2) . . ?
F5 P1 F4 92.3(3) . . ?
F6 P1 F4 88.3(2) . . ?
F1 P1 F3 88.9(2) . . ?
F2 P1 F3 89.1(2) . . ?
F5 P1 F3 177.8(3) . . ?
F6 P1 F3 90.2(3) . . ?
F4 P1 F3 89.6(3) . . ?
C6 N2 N3 115.3(3) . . ?
C6 N2 Ru1 117.3(3) . . ?
N3 N2 Ru1 127.4(2) . . ?
C1 N1 C5 118.4(3) . . ?
C1 N1 Ru1 125.6(3) . . ?
C5 N1 Ru1 116.0(2) . . ?
C7 N3 N2 109.6(3) . . ?
C8 O1 C9 105.2(4) . . ?
C17 C16 C15 117.3(4) . . ?
C17 C16 C19 122.7(4) . . ?
C15 C16 C19 119.9(4) . . ?
C17 C16 Ru1 70.35(19) . . ?
C15 C16 Ru1 69.2(2) . . ?
C19 C16 Ru1 132.0(3) . . ?
N1 C5 C4 122.1(4) . . ?
N1 C5 C6 112.8(3) . . ?
C4 C5 C6 125.1(4) . . ?
N2 C6 C5 117.7(3) . . ?
N2 C6 S1 112.7(3) . . ?
C5 C6 S1 129.6(3) . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 Ru1 73.0(2) . . ?
C18 C17 Ru1 70.2(2) . . ?
C11 C8 O1 109.6(4) . . ?
C11 C8 C7 133.2(4) . . ?
O1 C8 C7 116.9(4) . . ?
C14 C15 C16 122.3(4) . . ?
C14 C15 Ru1 71.6(2) . . ?
C16 C15 Ru1 73.2(2) . . ?
N1 C1 C2 121.6(4) . . ?
N3 C7 C8 121.6(3) . . ?
N3 C7 S1 115.7(3) . . ?
C8 C7 S1 122.6(3) . . ?
C13 C18 C17 121.2(4) . . ?
C13 C18 Ru1 72.5(3) . . ?
C17 C18 Ru1 71.8(2) . . ?
C18 C13 C14 118.7(4) . . ?
C18 C13 C12 121.8(5) . . ?
C14 C13 C12 119.5(5) . . ?
C18 C13 Ru1 70.5(2) . . ?
C14 C13 Ru1 70.5(2) . . ?
C12 C13 Ru1 129.3(3) . . ?
C15 C14 C13 119.8(4) . . ?
C15 C14 Ru1 71.1(2) . . ?
C13 C14 Ru1 71.9(2) . . ?
C3 C4 C5 118.6(4) . . ?
C3 C2 C1 119.4(4) . . ?
C21 C19 C16 115.0(4) . . ?
C21 C19 C20 111.6(6) . . ?
C16 C19 C20 107.9(5) . . ?
C8 C11 C10 107.5(4) . . ?
C2 C3 C4 119.8(4) . . ?
C9 C10 C11 106.4(5) . . ?
C10 C9 O1 111.2(5) . . ?

_refine_diff_density_max         0.919
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.109

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

data_4
_database_code_depnum_ccdc_archive 'CCDC 2266588'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2023-05-31 deposited with the CCDC.	2023-08-10 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         ?
_chemical_formula_sum            'C21 H22 F6 I Ir N3 O P S'
_chemical_formula_weight         828.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 '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'
O O 0.0492 0.0322 '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'
S S 0.3331 0.5567 '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                   12.5694(2)
_cell_length_b                   12.32870(10)
_cell_length_c                   15.6996(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.5490(10)
_cell_angle_gamma                90
_cell_volume                     2432.77(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    103109
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.36
_cell_measurement_theta_min      2.81


_exptl_crystal_description       block
_exptl_crystal_colour            orange

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_F_000             1568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    22.635
_shelx_estimated_absorpt_T_min   0.144
_shelx_estimated_absorpt_T_max   0.265
_exptl_absorpt_correction_T_max  0.4239
_exptl_absorpt_correction_T_min  0.1249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, J. Koziskova, F. Hahn, J. Richter, J. Kozisek, 
Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;

_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'Stoe Stadivari with Xenocs Genix3D Cu HF'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'Genix3D Cu HF'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50

_diffrn_reflns_number            80133
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.517
_diffrn_reflns_theta_max         72.181
_diffrn_reflns_theta_full        67.686
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             80133
_reflns_number_gt                68476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+31.3006P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         80133
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1526
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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
Ir1 Ir 0.82500(3) 0.40513(3) 0.71453(2) 0.02165(18) Uani 1 1 d . . . . .
I1 I 0.93800(7) 0.34240(7) 0.84867(6) 0.0520(3) Uani 1 1 d . . . . .
S1 S 0.66336(19) 0.08022(19) 0.72217(17) 0.0306(5) Uani 1 1 d . . . . .
O1 O 0.8622(7) 0.0032(6) 0.5356(5) 0.0448(19) Uani 1 1 d . . . . .
N1 N 0.7769(6) 0.2473(6) 0.6974(5) 0.0255(17) Uani 1 1 d . . . . .
N2 N 0.8115(6) 0.1755(7) 0.6382(5) 0.0278(17) Uani 1 1 d . . . . .
N3 N 0.6996(7) 0.3864(7) 0.8000(5) 0.0261(17) Uani 1 1 d . . . . .
C1 C 0.9513(8) 0.5108(8) 0.6676(6) 0.026(2) Uani 1 1 d . . . . .
C2 C 0.9152(8) 0.4397(8) 0.6022(6) 0.028(2) Uani 1 1 d . . . . .
C3 C 0.8047(8) 0.4616(8) 0.5856(6) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.7713(8) 0.5445(8) 0.6433(6) 0.028(2) Uani 1 1 d . . . . .
C5 C 0.8620(8) 0.5744(8) 0.6968(6) 0.027(2) Uani 1 1 d . . . . .
C6 C 1.0610(8) 0.5206(9) 0.7009(7) 0.035(2) Uani 1 1 d . . . . .
H6A H 1.0896 0.5920 0.6861 0.052 Uiso 1 1 calc R U . . .
H6B H 1.1055 0.4639 0.6758 0.052 Uiso 1 1 calc R U . . .
H6C H 1.0609 0.5124 0.7630 0.052 Uiso 1 1 calc R U . . .
C7 C 0.9829(9) 0.3613(9) 0.5539(7) 0.033(2) Uani 1 1 d . . . . .
H7A H 1.0471 0.3447 0.5872 0.050 Uiso 1 1 calc R U . . .
H7B H 1.0031 0.3936 0.4993 0.050 Uiso 1 1 calc R U . . .
H7C H 0.9428 0.2944 0.5434 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7376(9) 0.4108(9) 0.5162(7) 0.035(2) Uani 1 1 d . . . . .
H8A H 0.7662 0.3391 0.5021 0.053 Uiso 1 1 calc R U . . .
H8B H 0.7387 0.4571 0.4654 0.053 Uiso 1 1 calc R U . . .
H8C H 0.6642 0.4032 0.5359 0.053 Uiso 1 1 calc R U . . .
C9 C 0.6632(9) 0.5934(9) 0.6478(8) 0.035(2) Uani 1 1 d . . . . .
H9A H 0.6096 0.5384 0.6335 0.052 Uiso 1 1 calc R U . . .
H9B H 0.6579 0.6537 0.6073 0.052 Uiso 1 1 calc R U . . .
H9C H 0.6509 0.6204 0.7056 0.052 Uiso 1 1 calc R U . . .
C10 C 0.8649(9) 0.6642(9) 0.7604(7) 0.036(2) Uani 1 1 d . . . . .
H10A H 0.7960 0.6691 0.7887 0.053 Uiso 1 1 calc R U . . .
H10B H 0.8800 0.7328 0.7314 0.053 Uiso 1 1 calc R U . . .
H10C H 0.9208 0.6498 0.8028 0.053 Uiso 1 1 calc R U . . .
C11 C 0.6672(8) 0.4629(8) 0.8556(6) 0.029(2) Uani 1 1 d . . . . .
H11 H 0.6946 0.5344 0.8502 0.035 Uiso 1 1 calc R U . . .
C12 C 0.5971(8) 0.4424(9) 0.9192(7) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.5761 0.4989 0.9566 0.042 Uiso 1 1 calc R U . . .
C13 C 0.5562(8) 0.3379(9) 0.9290(7) 0.035(2) Uani 1 1 d . . . . .
H13 H 0.5081 0.3217 0.9735 0.042 Uiso 1 1 calc R U . . .
C14 C 0.5871(8) 0.2593(9) 0.8727(7) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.5604 0.1876 0.8780 0.037 Uiso 1 1 calc R U . . .
C15 C 0.6569(7) 0.2843(8) 0.8087(6) 0.0252(19) Uani 1 1 d . . . . .
C16 C 0.6984(7) 0.2098(8) 0.7457(6) 0.026(2) Uani 1 1 d . . . . .
C17 C 0.7606(8) 0.0835(8) 0.6437(6) 0.029(2) Uani 1 1 d . . . . .
C18 C 0.7829(8) -0.0086(8) 0.5915(6) 0.031(2) Uani 1 1 d . . . . .
C19 C 0.7402(9) -0.1096(9) 0.5863(7) 0.035(2) Uani 1 1 d . . . . .
H19 H 0.6835 -0.1377 0.6193 0.042 Uiso 1 1 calc R U . . .
C20 C 0.7971(9) -0.1645(9) 0.5217(8) 0.042(3) Uani 1 1 d . . . . .
H20 H 0.7853 -0.2363 0.5017 0.050 Uiso 1 1 calc R U . . .
C21 C 0.8708(13) -0.0944(10) 0.4948(9) 0.055(4) Uani 1 1 d . . . . .
H21 H 0.9224 -0.1104 0.4528 0.067 Uiso 1 1 calc R U . . .
P1 P 0.41329(18) 0.3341(2) 0.63374(16) 0.0262(5) Uani 1 1 d . . . . .
F1 F 0.5389(5) 0.3165(6) 0.6366(4) 0.0437(15) Uani 1 1 d . . . . .
F2 F 0.3957(6) 0.2062(5) 0.6390(5) 0.0499(17) Uani 1 1 d . . . . .
F3 F 0.4109(6) 0.3421(6) 0.7346(4) 0.0510(17) Uani 1 1 d . . . . .
F4 F 0.2876(5) 0.3537(6) 0.6300(5) 0.0501(17) Uani 1 1 d . . . . .
F5 F 0.4304(5) 0.4631(5) 0.6268(4) 0.0416(14) Uani 1 1 d . . . . .
F6 F 0.4146(6) 0.3278(6) 0.5321(4) 0.0500(17) 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
Ir1 N1 2.054(8) . ?
Ir1 N3 2.093(8) . ?
Ir1 C2 2.148(10) . ?
Ir1 C3 2.153(9) . ?
Ir1 C4 2.154(10) . ?
Ir1 C5 2.156(10) . ?
Ir1 C1 2.187(9) . ?
Ir1 I1 2.6445(9) . ?
S1 C16 1.697(10) . ?
S1 C17 1.744(11) . ?
O1 C18 1.341(14) . ?
O1 C21 1.369(14) . ?
N1 C16 1.334(12) . ?
N1 N2 1.359(12) . ?
N2 C17 1.306(13) . ?
N3 C11 1.352(13) . ?
N3 C15 1.375(13) . ?
C1 C2 1.422(14) . ?
C1 C5 1.447(14) . ?
C1 C6 1.475(14) . ?
C2 C3 1.437(14) . ?
C2 C7 1.499(14) . ?
C3 C4 1.431(14) . ?
C3 C8 1.508(14) . ?
C4 C5 1.456(14) . ?
C4 C9 1.489(15) . ?
C5 C10 1.492(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.360(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(16) . ?
C12 H12 0.9500 . ?
C13 C14 1.370(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.450(15) . ?
C17 C18 1.430(15) . ?
C18 C19 1.358(15) . ?
C19 C20 1.418(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.339(19) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
P1 F3 1.587(7) . ?
P1 F1 1.595(6) . ?
P1 F2 1.595(7) . ?
P1 F4 1.598(6) . ?
P1 F6 1.598(7) . ?
P1 F5 1.608(7) . ?

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 Ir1 N3 75.9(3) . . ?
N1 Ir1 C2 103.7(3) . . ?
N3 Ir1 C2 162.7(4) . . ?
N1 Ir1 C3 98.7(3) . . ?
N3 Ir1 C3 123.7(3) . . ?
C2 Ir1 C3 39.0(4) . . ?
N1 Ir1 C4 126.7(3) . . ?
N3 Ir1 C4 100.7(3) . . ?
C2 Ir1 C4 65.2(4) . . ?
C3 Ir1 C4 38.8(4) . . ?
N1 Ir1 C5 164.4(3) . . ?
N3 Ir1 C5 110.8(3) . . ?
C2 Ir1 C5 65.5(4) . . ?
C3 Ir1 C5 65.8(4) . . ?
C4 Ir1 C5 39.5(4) . . ?
N1 Ir1 C1 137.2(3) . . ?
N3 Ir1 C1 146.7(3) . . ?
C2 Ir1 C1 38.3(4) . . ?
C3 Ir1 C1 64.6(4) . . ?
C4 Ir1 C1 64.9(4) . . ?
C5 Ir1 C1 38.9(4) . . ?
N1 Ir1 I1 89.0(2) . . ?
N3 Ir1 I1 81.9(2) . . ?
C2 Ir1 I1 115.4(3) . . ?
C3 Ir1 I1 154.3(3) . . ?
C4 Ir1 I1 144.1(3) . . ?
C5 Ir1 I1 105.7(3) . . ?
C1 Ir1 I1 93.2(3) . . ?
C16 S1 C17 87.1(5) . . ?
C18 O1 C21 105.8(9) . . ?
C16 N1 N2 114.0(8) . . ?
C16 N1 Ir1 118.2(6) . . ?
N2 N1 Ir1 127.7(6) . . ?
C17 N2 N1 111.1(8) . . ?
C11 N3 C15 117.0(8) . . ?
C11 N3 Ir1 124.8(7) . . ?
C15 N3 Ir1 117.5(6) . . ?
C2 C1 C5 108.6(8) . . ?
C2 C1 C6 126.7(9) . . ?
C5 C1 C6 124.7(9) . . ?
C2 C1 Ir1 69.4(5) . . ?
C5 C1 Ir1 69.4(5) . . ?
C6 C1 Ir1 127.5(7) . . ?
C1 C2 C3 108.4(9) . . ?
C1 C2 C7 125.8(9) . . ?
C3 C2 C7 125.6(9) . . ?
C1 C2 Ir1 72.3(5) . . ?
C3 C2 Ir1 70.7(5) . . ?
C7 C2 Ir1 126.5(7) . . ?
C4 C3 C2 108.0(8) . . ?
C4 C3 C8 126.1(9) . . ?
C2 C3 C8 125.9(9) . . ?
C4 C3 Ir1 70.6(5) . . ?
C2 C3 Ir1 70.3(5) . . ?
C8 C3 Ir1 127.3(7) . . ?
C3 C4 C5 108.2(9) . . ?
C3 C4 C9 126.3(9) . . ?
C5 C4 C9 125.4(9) . . ?
C3 C4 Ir1 70.6(5) . . ?
C5 C4 Ir1 70.3(5) . . ?
C9 C4 Ir1 125.5(7) . . ?
C1 C5 C4 106.6(8) . . ?
C1 C5 C10 126.8(9) . . ?
C4 C5 C10 126.0(9) . . ?
C1 C5 Ir1 71.7(5) . . ?
C4 C5 Ir1 70.2(5) . . ?
C10 C5 Ir1 129.5(7) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 123.0(10) . . ?
N3 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 119.6(10) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 118.3(10) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C13 C14 C15 120.0(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
N3 C15 C14 122.0(9) . . ?
N3 C15 C16 111.6(8) . . ?
C14 C15 C16 126.3(9) . . ?
N1 C16 C15 116.2(8) . . ?
N1 C16 S1 113.2(7) . . ?
C15 C16 S1 130.6(7) . . ?
N2 C17 C18 123.5(9) . . ?
N2 C17 S1 114.5(8) . . ?
C18 C17 S1 122.0(8) . . ?
O1 C18 C19 110.9(9) . . ?
O1 C18 C17 116.1(9) . . ?
C19 C18 C17 133.0(10) . . ?
C18 C19 C20 106.2(10) . . ?
C18 C19 H19 126.9 . . ?
C20 C19 H19 126.9 . . ?
C21 C20 C19 105.8(10) . . ?
C21 C20 H20 127.1 . . ?
C19 C20 H20 127.1 . . ?
C20 C21 O1 111.2(11) . . ?
C20 C21 H21 124.4 . . ?
O1 C21 H21 124.4 . . ?
F3 P1 F1 90.5(4) . . ?
F3 P1 F2 90.3(4) . . ?
F1 P1 F2 90.1(4) . . ?
F3 P1 F4 90.0(4) . . ?
F1 P1 F4 179.0(4) . . ?
F2 P1 F4 90.8(4) . . ?
F3 P1 F6 179.1(4) . . ?
F1 P1 F6 90.1(4) . . ?
F2 P1 F6 90.3(4) . . ?
F4 P1 F6 89.4(4) . . ?
F3 P1 F5 90.6(4) . . ?
F1 P1 F5 90.2(4) . . ?
F2 P1 F5 179.1(4) . . ?
F4 P1 F5 88.9(4) . . ?
F6 P1 F5 88.7(4) . . ?

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
C16 N1 N2 C17 -1.6(11) . . . . ?
Ir1 N1 N2 C17 -177.5(7) . . . . ?
C5 C1 C2 C3 3.4(11) . . . . ?
C6 C1 C2 C3 -176.1(9) . . . . ?
Ir1 C1 C2 C3 61.8(7) . . . . ?
C5 C1 C2 C7 178.9(9) . . . . ?
C6 C1 C2 C7 -0.6(16) . . . . ?
Ir1 C1 C2 C7 -122.6(10) . . . . ?
C5 C1 C2 Ir1 -58.5(6) . . . . ?
C6 C1 C2 Ir1 122.1(10) . . . . ?
C1 C2 C3 C4 -2.0(11) . . . . ?
C7 C2 C3 C4 -177.5(9) . . . . ?
Ir1 C2 C3 C4 60.9(6) . . . . ?
C1 C2 C3 C8 174.8(9) . . . . ?
C7 C2 C3 C8 -0.8(16) . . . . ?
Ir1 C2 C3 C8 -122.3(10) . . . . ?
C1 C2 C3 Ir1 -62.9(7) . . . . ?
C7 C2 C3 Ir1 121.6(10) . . . . ?
C2 C3 C4 C5 -0.2(11) . . . . ?
C8 C3 C4 C5 -176.9(9) . . . . ?
Ir1 C3 C4 C5 60.5(6) . . . . ?
C2 C3 C4 C9 179.0(9) . . . . ?
C8 C3 C4 C9 2.3(16) . . . . ?
Ir1 C3 C4 C9 -120.3(10) . . . . ?
C2 C3 C4 Ir1 -60.7(7) . . . . ?
C8 C3 C4 Ir1 122.6(10) . . . . ?
C2 C1 C5 C4 -3.4(10) . . . . ?
C6 C1 C5 C4 176.1(9) . . . . ?
Ir1 C1 C5 C4 -61.9(6) . . . . ?
C2 C1 C5 C10 -175.5(10) . . . . ?
C6 C1 C5 C10 4.0(16) . . . . ?
Ir1 C1 C5 C10 126.1(10) . . . . ?
C2 C1 C5 Ir1 58.5(7) . . . . ?
C6 C1 C5 Ir1 -122.1(9) . . . . ?
C3 C4 C5 C1 2.2(10) . . . . ?
C9 C4 C5 C1 -177.0(9) . . . . ?
Ir1 C4 C5 C1 62.9(6) . . . . ?
C3 C4 C5 C10 174.3(9) . . . . ?
C9 C4 C5 C10 -4.9(16) . . . . ?
Ir1 C4 C5 C10 -125.0(10) . . . . ?
C3 C4 C5 Ir1 -60.7(7) . . . . ?
C9 C4 C5 Ir1 120.1(10) . . . . ?
C15 N3 C11 C12 1.2(14) . . . . ?
Ir1 N3 C11 C12 -169.2(8) . . . . ?
N3 C11 C12 C13 0.5(16) . . . . ?
C11 C12 C13 C14 -1.1(16) . . . . ?
C12 C13 C14 C15 0.1(15) . . . . ?
C11 N3 C15 C14 -2.2(13) . . . . ?
Ir1 N3 C15 C14 168.9(7) . . . . ?
C11 N3 C15 C16 -179.6(8) . . . . ?
Ir1 N3 C15 C16 -8.5(10) . . . . ?
C13 C14 C15 N3 1.6(14) . . . . ?
C13 C14 C15 C16 178.7(9) . . . . ?
N2 N1 C16 C15 -178.6(8) . . . . ?
Ir1 N1 C16 C15 -2.2(11) . . . . ?
N2 N1 C16 S1 1.3(10) . . . . ?
Ir1 N1 C16 S1 177.6(4) . . . . ?
N3 C15 C16 N1 6.9(12) . . . . ?
C14 C15 C16 N1 -170.4(9) . . . . ?
N3 C15 C16 S1 -172.9(7) . . . . ?
C14 C15 C16 S1 9.8(15) . . . . ?
C17 S1 C16 N1 -0.5(7) . . . . ?
C17 S1 C16 C15 179.4(9) . . . . ?
N1 N2 C17 C18 -177.7(9) . . . . ?
N1 N2 C17 S1 1.2(10) . . . . ?
C16 S1 C17 N2 -0.4(8) . . . . ?
C16 S1 C17 C18 178.4(9) . . . . ?
C21 O1 C18 C19 -1.0(13) . . . . ?
C21 O1 C18 C17 178.5(10) . . . . ?
N2 C17 C18 O1 1.1(15) . . . . ?
S1 C17 C18 O1 -177.6(7) . . . . ?
N2 C17 C18 C19 -179.5(11) . . . . ?
S1 C17 C18 C19 1.8(17) . . . . ?
O1 C18 C19 C20 -0.4(12) . . . . ?
C17 C18 C19 C20 -179.8(11) . . . . ?
C18 C19 C20 C21 1.6(14) . . . . ?
C19 C20 C21 O1 -2.3(16) . . . . ?
C18 O1 C21 C20 2.1(15) . . . . ?

_refine_diff_density_max         2.300
_refine_diff_density_min         -5.002
_refine_diff_density_rms         0.285

