# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2055599'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2022-06-01 downloaded from the CCDC.
;
_audit_creation_date             2021-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6219)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H27 Cl N5 Ru, F6 P'
_chemical_formula_sum            'C28 H27 Cl F6 N5 P Ru'
_chemical_formula_weight         715.03
_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      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                   7.6846(2)
_cell_length_b                   31.8058(6)
_cell_length_c                   12.2255(4)
_cell_angle_alpha                90
_cell_angle_beta                 105.629(2)
_cell_angle_gamma                90
_cell_volume                     2877.61(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41601
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      72.28
_cell_measurement_theta_min      4.00
_shelx_estimated_absorpt_T_max   0.740
_shelx_estimated_absorpt_T_min   0.334
_exptl_absorpt_coefficient_mu    6.395
_exptl_absorpt_correction_T_max  0.2395
_exptl_absorpt_correction_T_min  0.1201
_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   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30076
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.822
_diffrn_reflns_theta_min         4.004
_diffrn_ambient_temperature      150
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.981
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4621
_reflns_number_total             5541
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    
;
Superflip  (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         2.099
_refine_diff_density_min         -1.985
_refine_diff_density_rms         0.188
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.095
_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)+(0.1537P)²+4.1029P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(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:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27),
  C28(H28)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.44794(5) 0.63400(2) 0.27981(4) 0.0379(2) Uani 1 1 d . . . . .
Cl1 Cl 0.18357(18) 0.66626(4) 0.31267(13) 0.0472(4) Uani 1 1 d . . . . .
N2 N 0.5828(6) 0.65307(15) 0.4441(4) 0.0407(10) Uani 1 1 d . . . . .
N3 N 0.6662(7) 0.63891(16) 0.6296(5) 0.0465(12) Uani 1 1 d . . . . .
H3 H 0.678520 0.625585 0.694281 0.056 Uiso 1 1 calc R U . . .
N1 N 0.3922(6) 0.58533(14) 0.3824(4) 0.0383(10) Uani 1 1 d . . . . .
N4 N 0.1175(7) 0.49095(15) 0.3632(5) 0.0470(12) Uani 1 1 d . . . . .
N5 N 0.1104(6) 0.46056(15) 0.4276(5) 0.0457(11) Uani 1 1 d . . . . .
C1 C 0.4074(8) 0.66993(18) 0.1196(5) 0.0401(12) Uani 1 1 d . . . . .
C2 C 0.5907(8) 0.67279(19) 0.1823(5) 0.0448(13) Uani 1 1 d . . . . .
H2 H 0.645983 0.699632 0.197975 0.054 Uiso 1 1 calc R U . . .
C3 C 0.6945(9) 0.63560(19) 0.2228(6) 0.0507(15) Uani 1 1 d . . . . .
H3A H 0.816543 0.638091 0.266694 0.061 Uiso 1 1 calc R U . . .
C4 C 0.6158(9) 0.5952(2) 0.1974(6) 0.0492(14) Uani 1 1 d . . . . .
C5 C 0.4308(10) 0.5931(2) 0.1347(5) 0.0504(14) Uani 1 1 d . . . . .
H5 H 0.375122 0.566288 0.118210 0.060 Uiso 1 1 calc R U . . .
C6 C 0.3294(9) 0.62896(19) 0.0970(6) 0.0473(14) Uani 1 1 d . . . . .
H6 H 0.206155 0.626238 0.055494 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2925(8) 0.70850(18) 0.0781(5) 0.0462(13) Uani 1 1 d . . . . .
H7 H 0.168042 0.702420 0.084585 0.055 Uiso 1 1 calc R U . . .
C8 C 0.2797(10) 0.7144(2) -0.0475(6) 0.0602(17) Uani 1 1 d . . . . .
H8A H 0.398921 0.721779 -0.056469 0.090 Uiso 1 1 calc R U . . .
H8B H 0.194030 0.737096 -0.078336 0.090 Uiso 1 1 calc R U . . .
H8C H 0.237744 0.688284 -0.088509 0.090 Uiso 1 1 calc R U . . .
C9 C 0.3579(9) 0.7478(2) 0.1461(6) 0.0554(16) Uani 1 1 d . . . . .
H9A H 0.388018 0.741146 0.227309 0.083 Uiso 1 1 calc R U . . .
H9B H 0.262542 0.769131 0.128180 0.083 Uiso 1 1 calc R U . . .
H9C H 0.465504 0.758488 0.126855 0.083 Uiso 1 1 calc R U . . .
C10 C 0.7225(11) 0.5560(2) 0.2402(6) 0.066(2) Uani 1 1 d . . . . .
H10A H 0.792265 0.560088 0.319311 0.099 Uiso 1 1 calc R U . . .
H10B H 0.805023 0.550040 0.193439 0.099 Uiso 1 1 calc R U . . .
H10C H 0.639426 0.532251 0.235717 0.099 Uiso 1 1 calc R U . . .
C11 C 0.6830(7) 0.68683(18) 0.4976(5) 0.0429(13) Uani 1 1 d . . . . .
C12 C 0.7291(8) 0.7250(2) 0.4554(6) 0.0506(15) Uani 1 1 d . . . . .
H12 H 0.691361 0.731616 0.376756 0.061 Uiso 1 1 calc R U . . .
C13 C 0.8329(9) 0.7528(2) 0.5346(7) 0.0595(17) Uani 1 1 d . . . . .
H13 H 0.865619 0.779196 0.509496 0.071 Uiso 1 1 calc R U . . .
C14 C 0.8900(8) 0.7429(2) 0.6499(7) 0.0589(18) Uani 1 1 d . . . . .
H14 H 0.963304 0.762432 0.700771 0.071 Uiso 1 1 calc R U . . .
C15 C 0.8446(8) 0.7063(2) 0.6918(6) 0.0556(17) Uani 1 1 d . . . . .
H15 H 0.883098 0.699984 0.770590 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7377(8) 0.67809(19) 0.6131(6) 0.0474(14) Uani 1 1 d . . . . .
C17 C 0.5757(8) 0.62611(18) 0.5265(5) 0.0415(12) Uani 1 1 d . . . . .
C18 C 0.4712(7) 0.58766(17) 0.4959(5) 0.0400(12) Uani 1 1 d . . . . .
C19 C 0.4435(8) 0.55768(18) 0.5719(5) 0.0439(13) Uani 1 1 d . . . . .
H19 H 0.502745 0.560035 0.650565 0.053 Uiso 1 1 calc R U . . .
C20 C 0.3293(8) 0.52456(18) 0.5320(5) 0.0445(13) Uani 1 1 d . . . . .
H20 H 0.310191 0.503442 0.582489 0.053 Uiso 1 1 calc R U . . .
C21 C 0.2423(7) 0.52241(17) 0.4170(5) 0.0422(12) Uani 1 1 d . . . . .
C22 C 0.2756(7) 0.55316(17) 0.3448(5) 0.0415(12) Uani 1 1 d . . . . .
H22 H 0.214695 0.551632 0.266196 0.050 Uiso 1 1 calc R U . . .
C23 C -0.0175(8) 0.42805(18) 0.3768(6) 0.0448(13) Uani 1 1 d . . . . .
C24 C -0.1237(9) 0.4298(2) 0.2631(6) 0.0500(14) Uani 1 1 d . . . . .
H24 H -0.113720 0.452558 0.214748 0.060 Uiso 1 1 calc R U . . .
C25 C -0.2421(10) 0.3972(2) 0.2253(6) 0.0574(16) Uani 1 1 d . . . . .
H25 H -0.317168 0.397861 0.149582 0.069 Uiso 1 1 calc R U . . .
C26 C -0.2552(10) 0.3636(2) 0.2943(7) 0.0541(17) Uani 1 1 d . . . . .
H26 H -0.336202 0.341121 0.265537 0.065 Uiso 1 1 calc R U . . .
C27 C -0.1497(10) 0.36281(17) 0.4051(7) 0.0491(15) Uani 1 1 d . . . . .
H27 H -0.159569 0.340134 0.453645 0.059 Uiso 1 1 calc R U . . .
C28 C -0.0309(8) 0.39488(18) 0.4448(6) 0.0471(14) Uani 1 1 d . . . . .
H28 H 0.043259 0.394030 0.520722 0.056 Uiso 1 1 calc R U . . .
P1 P 0.7993(5) 0.6079(2) -0.0691(4) 0.1386(16) Uani 1 1 d . . . . .
F1 F 0.6659(15) 0.5758(6) -0.0250(8) 0.227(7) Uani 1 1 d . . . . .
F2 F 0.8760(15) 0.6281(4) 0.0518(10) 0.203(6) Uani 1 1 d . . . . .
F3 F 0.6533(16) 0.6421(4) -0.1068(14) 0.219(6) Uani 1 1 d . . . . .
F4 F 0.9287(17) 0.6354(3) -0.1198(10) 0.165(4) Uani 1 1 d . . . . .
F5 F 0.7252(10) 0.5876(3) -0.1813(6) 0.135(3) Uani 1 1 d . . . . .
F6 F 0.9583(13) 0.5699(4) -0.0284(12) 0.208(5) 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 2.4044(14) . ?
Ru1 N2 2.087(5) . ?
Ru1 N1 2.108(5) . ?
Ru1 C1 2.216(6) . ?
Ru1 C2 2.202(6) . ?
Ru1 C3 2.189(7) . ?
Ru1 C4 2.213(6) . ?
Ru1 C5 2.176(6) . ?
Ru1 C6 2.181(7) . ?
N2 C11 1.379(7) . ?
N2 C17 1.334(8) . ?
N3 H3 0.8800 . ?
N3 C16 1.398(8) . ?
N3 C17 1.329(8) . ?
N1 C18 1.359(8) . ?
N1 C22 1.356(7) . ?
N4 N5 1.257(7) . ?
N4 C21 1.418(7) . ?
N5 C23 1.446(7) . ?
C1 C2 1.414(8) . ?
C1 C6 1.430(8) . ?
C1 C7 1.516(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.438(8) . ?
C3 H3A 0.9500 . ?
C3 C4 1.417(9) . ?
C4 C5 1.424(9) . ?
C4 C10 1.508(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(9) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.524(9) . ?
C7 C9 1.509(9) . ?
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 1.402(9) . ?
C11 C16 1.388(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.354(11) . ?
C15 H15 0.9500 . ?
C15 C16 1.407(8) . ?
C17 C18 1.456(8) . ?
C18 C19 1.387(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(9) . ?
C21 C22 1.387(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.411(9) . ?
C23 C28 1.364(9) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.384(10) . ?
C26 H26 0.9500 . ?
C26 C27 1.379(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.368(9) . ?
C28 H28 0.9500 . ?
P1 F1 1.636(12) . ?
P1 F2 1.573(11) . ?
P1 F3 1.541(13) . ?
P1 F4 1.572(11) . ?
P1 F5 1.484(9) . ?
P1 F6 1.695(13) . ?

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 Cl1 86.44(14) . . ?
N2 Ru1 N1 76.61(18) . . ?
N2 Ru1 C1 128.0(2) . . ?
N2 Ru1 C2 99.7(2) . . ?
N2 Ru1 C3 93.0(2) . . ?
N2 Ru1 C4 113.6(2) . . ?
N2 Ru1 C5 149.8(2) . . ?
N2 Ru1 C6 166.0(2) . . ?
N1 Ru1 Cl1 84.12(13) . . ?
N1 Ru1 C1 154.4(2) . . ?
N1 Ru1 C2 160.8(2) . . ?
N1 Ru1 C3 122.6(2) . . ?
N1 Ru1 C4 95.7(2) . . ?
N1 Ru1 C5 93.9(2) . . ?
N1 Ru1 C6 117.4(2) . . ?
C1 Ru1 Cl1 90.22(15) . . ?
C2 Ru1 Cl1 114.70(16) . . ?
C2 Ru1 C1 37.3(2) . . ?
C2 Ru1 C4 68.2(3) . . ?
C3 Ru1 Cl1 152.41(16) . . ?
C3 Ru1 C1 68.5(2) . . ?
C3 Ru1 C2 38.2(2) . . ?
C3 Ru1 C4 37.5(2) . . ?
C4 Ru1 Cl1 159.40(19) . . ?
C4 Ru1 C1 81.1(2) . . ?
C5 Ru1 Cl1 121.56(19) . . ?
C5 Ru1 C1 68.0(2) . . ?
C5 Ru1 C2 79.8(3) . . ?
C5 Ru1 C3 67.8(3) . . ?
C5 Ru1 C4 37.8(3) . . ?
C5 Ru1 C6 37.2(2) . . ?
C6 Ru1 Cl1 93.68(19) . . ?
C6 Ru1 C1 37.9(2) . . ?
C6 Ru1 C2 67.5(2) . . ?
C6 Ru1 C3 80.4(3) . . ?
C6 Ru1 C4 68.1(2) . . ?
C11 N2 Ru1 138.7(4) . . ?
C17 N2 Ru1 115.4(4) . . ?
C17 N2 C11 105.9(5) . . ?
C16 N3 H3 127.4 . . ?
C17 N3 H3 127.4 . . ?
C17 N3 C16 105.2(5) . . ?
C18 N1 Ru1 117.4(4) . . ?
C22 N1 Ru1 125.0(4) . . ?
C22 N1 C18 117.4(5) . . ?
N5 N4 C21 113.0(5) . . ?
N4 N5 C23 114.9(5) . . ?
C2 C1 Ru1 70.8(3) . . ?
C2 C1 C6 117.9(5) . . ?
C2 C1 C7 122.3(5) . . ?
C6 C1 Ru1 69.7(3) . . ?
C6 C1 C7 119.8(5) . . ?
C7 C1 Ru1 130.0(4) . . ?
Ru1 C2 H2 130.9 . . ?
C1 C2 Ru1 71.9(3) . . ?
C1 C2 H2 119.6 . . ?
C1 C2 C3 120.9(6) . . ?
C3 C2 Ru1 70.4(4) . . ?
C3 C2 H2 119.6 . . ?
Ru1 C3 H3A 129.0 . . ?
C2 C3 Ru1 71.4(3) . . ?
C2 C3 H3A 119.8 . . ?
C4 C3 Ru1 72.2(4) . . ?
C4 C3 C2 120.3(6) . . ?
C4 C3 H3A 119.8 . . ?
C3 C4 Ru1 70.3(4) . . ?
C3 C4 C5 117.9(5) . . ?
C3 C4 C10 120.9(6) . . ?
C5 C4 Ru1 69.6(3) . . ?
C5 C4 C10 121.1(6) . . ?
C10 C4 Ru1 129.2(5) . . ?
Ru1 C5 H5 129.4 . . ?
C4 C5 Ru1 72.5(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 Ru1 71.6(4) . . ?
C6 C5 C4 121.9(6) . . ?
C6 C5 H5 119.1 . . ?
Ru1 C6 H6 129.4 . . ?
C1 C6 Ru1 72.4(3) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 Ru1 71.2(4) . . ?
C5 C6 C1 121.1(6) . . ?
C5 C6 H6 119.5 . . ?
C1 C7 H7 107.5 . . ?
C1 C7 C8 108.1(5) . . ?
C8 C7 H7 107.5 . . ?
C9 C7 C1 114.1(5) . . ?
C9 C7 H7 107.5 . . ?
C9 C7 C8 112.0(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 131.6(6) . . ?
N2 C11 C16 107.7(5) . . ?
C16 C11 C12 120.7(6) . . ?
C11 C12 H12 121.7 . . ?
C13 C12 C11 116.6(7) . . ?
C13 C12 H12 121.7 . . ?
C12 C13 H13 119.2 . . ?
C12 C13 C14 121.6(7) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.3(6) . . ?
C15 C14 H14 118.9 . . ?
C14 C15 H15 121.6 . . ?
C14 C15 C16 116.9(7) . . ?
C16 C15 H15 121.6 . . ?
N3 C16 C15 130.5(7) . . ?
C11 C16 N3 107.6(5) . . ?
C11 C16 C15 121.9(6) . . ?
N2 C17 C18 118.5(5) . . ?
N3 C17 N2 113.7(5) . . ?
N3 C17 C18 127.8(6) . . ?
N1 C18 C17 111.9(5) . . ?
N1 C18 C19 122.6(5) . . ?
C19 C18 C17 125.4(6) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.0(6) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 N4 125.8(5) . . ?
C20 C21 C22 119.3(5) . . ?
C22 C21 N4 114.9(5) . . ?
N1 C22 C21 122.4(5) . . ?
N1 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 N5 122.7(6) . . ?
C28 C23 N5 116.5(6) . . ?
C28 C23 C24 120.8(6) . . ?
C23 C24 H24 121.4 . . ?
C25 C24 C23 117.1(6) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.9(7) . . ?
C26 C25 H25 119.0 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.5(6) . . ?
C27 C26 H26 120.3 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 120.9(7) . . ?
C23 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
F1 P1 F6 85.7(8) . . ?
F2 P1 F1 93.1(6) . . ?
F2 P1 F6 87.6(7) . . ?
F3 P1 F1 93.9(8) . . ?
F3 P1 F2 92.9(8) . . ?
F3 P1 F4 88.6(8) . . ?
F3 P1 F6 179.4(8) . . ?
F4 P1 F1 174.6(7) . . ?
F4 P1 F2 91.5(6) . . ?
F4 P1 F6 91.7(6) . . ?
F5 P1 F1 85.2(5) . . ?
F5 P1 F2 178.2(7) . . ?
F5 P1 F3 87.9(7) . . ?
F5 P1 F4 90.2(5) . . ?
F5 P1 F6 91.6(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 N2 C11 C12 2.8(10) . . . . ?
Ru1 N2 C11 C16 -178.5(4) . . . . ?
Ru1 N2 C17 N3 178.6(4) . . . . ?
Ru1 N2 C17 C18 -2.5(7) . . . . ?
Ru1 N1 C18 C17 3.2(6) . . . . ?
Ru1 N1 C18 C19 179.5(4) . . . . ?
Ru1 N1 C22 C21 -178.9(4) . . . . ?
Ru1 C1 C2 C3 52.6(6) . . . . ?
Ru1 C1 C6 C5 -54.1(6) . . . . ?
Ru1 C1 C7 C8 -167.4(5) . . . . ?
Ru1 C1 C7 C9 67.3(7) . . . . ?
Ru1 C2 C3 C4 55.1(6) . . . . ?
Ru1 C3 C4 C5 52.6(5) . . . . ?
Ru1 C3 C4 C10 -124.6(6) . . . . ?
Ru1 C4 C5 C6 54.1(6) . . . . ?
Ru1 C5 C6 C1 54.7(6) . . . . ?
N2 C11 C12 C13 179.5(6) . . . . ?
N2 C11 C16 N3 -1.2(6) . . . . ?
N2 C11 C16 C15 179.3(5) . . . . ?
N2 C17 C18 N1 -0.5(7) . . . . ?
N2 C17 C18 C19 -176.6(5) . . . . ?
N3 C17 C18 N1 178.2(5) . . . . ?
N3 C17 C18 C19 2.1(9) . . . . ?
N1 C18 C19 C20 -1.2(8) . . . . ?
N4 N5 C23 C24 1.2(8) . . . . ?
N4 N5 C23 C28 -179.0(5) . . . . ?
N4 C21 C22 N1 -179.6(5) . . . . ?
N5 N4 C21 C20 -9.9(8) . . . . ?
N5 N4 C21 C22 170.3(5) . . . . ?
N5 C23 C24 C25 -179.1(6) . . . . ?
N5 C23 C28 C27 179.1(6) . . . . ?
C1 C2 C3 Ru1 -53.3(5) . . . . ?
C1 C2 C3 C4 1.8(10) . . . . ?
C2 C1 C6 Ru1 53.6(5) . . . . ?
C2 C1 C6 C5 -0.5(9) . . . . ?
C2 C1 C7 C8 101.3(7) . . . . ?
C2 C1 C7 C9 -24.0(8) . . . . ?
C2 C3 C4 Ru1 -54.8(6) . . . . ?
C2 C3 C4 C5 -2.2(10) . . . . ?
C2 C3 C4 C10 -179.4(6) . . . . ?
C3 C4 C5 Ru1 -52.9(6) . . . . ?
C3 C4 C5 C6 1.2(10) . . . . ?
C4 C5 C6 Ru1 -54.5(6) . . . . ?
C4 C5 C6 C1 0.1(10) . . . . ?
C6 C1 C2 Ru1 -53.1(5) . . . . ?
C6 C1 C2 C3 -0.5(9) . . . . ?
C6 C1 C7 C8 -79.8(7) . . . . ?
C6 C1 C7 C9 154.9(6) . . . . ?
C7 C1 C2 Ru1 125.8(6) . . . . ?
C7 C1 C2 C3 178.5(6) . . . . ?
C7 C1 C6 Ru1 -125.3(5) . . . . ?
C7 C1 C6 C5 -179.4(6) . . . . ?
C10 C4 C5 Ru1 124.3(6) . . . . ?
C10 C4 C5 C6 178.4(6) . . . . ?
C11 N2 C17 N3 -1.4(7) . . . . ?
C11 N2 C17 C18 177.5(5) . . . . ?
C11 C12 C13 C14 0.8(9) . . . . ?
C12 C11 C16 N3 177.7(5) . . . . ?
C12 C11 C16 C15 -1.7(9) . . . . ?
C12 C13 C14 C15 -1.6(11) . . . . ?
C13 C14 C15 C16 0.7(10) . . . . ?
C14 C15 C16 N3 -178.4(6) . . . . ?
C14 C15 C16 C11 0.9(9) . . . . ?
C16 N3 C17 N2 0.6(7) . . . . ?
C16 N3 C17 C18 -178.2(5) . . . . ?
C16 C11 C12 C13 0.8(8) . . . . ?
C17 N2 C11 C12 -177.2(6) . . . . ?
C17 N2 C11 C16 1.5(6) . . . . ?
C17 N3 C16 C11 0.4(6) . . . . ?
C17 N3 C16 C15 179.8(6) . . . . ?
C17 C18 C19 C20 174.6(5) . . . . ?
C18 N1 C22 C21 -2.8(8) . . . . ?
C18 C19 C20 C21 -1.1(8) . . . . ?
C19 C20 C21 N4 -178.4(5) . . . . ?
C19 C20 C21 C22 1.4(8) . . . . ?
C20 C21 C22 N1 0.6(8) . . . . ?
C21 N4 N5 C23 179.0(5) . . . . ?
C22 N1 C18 C17 -173.2(5) . . . . ?
C22 N1 C18 C19 3.1(8) . . . . ?
C23 C24 C25 C26 -1.3(10) . . . . ?
C24 C23 C28 C27 -1.1(9) . . . . ?
C24 C25 C26 C27 1.4(11) . . . . ?
C25 C26 C27 C28 -1.4(10) . . . . ?
C26 C27 C28 C23 1.2(10) . . . . ?
C28 C23 C24 C25 1.1(9) . . . . ?

_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_2
_database_code_depnum_ccdc_archive 'CCDC 2055600'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2022-06-01 downloaded from the CCDC.
;
_audit_creation_date             2020-02-08
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 Cl Ir N5, F6 P, 2(C H4 O), H2 O'
_chemical_formula_sum            'C30 H38 Cl F6 Ir N5 O3 P'
_chemical_formula_weight         889.27
_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'
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'

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

_cell_length_a                   11.4394(3)
_cell_length_b                   11.8383(2)
_cell_length_c                   24.4773(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.977(2)
_cell_angle_gamma                90
_cell_volume                     3306.81(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    54889
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      72.35
_cell_measurement_theta_min      3.62
_shelx_estimated_absorpt_T_max   0.643
_shelx_estimated_absorpt_T_min   0.275
_exptl_absorpt_coefficient_mu    9.678
_exptl_absorpt_correction_T_max  0.1382
_exptl_absorpt_correction_T_min  0.0316
_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   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41261
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         72.007
_diffrn_reflns_theta_min         3.620
_diffrn_ambient_temperature      100
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5662
_reflns_number_total             6353
_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       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.882
_refine_diff_density_min         -1.188
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         6353
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0442P)²+12.7543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.0973
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 O4, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Free rotating group:
 O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 N3(H3), C12(H12), C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C22(H22),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29)
3.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1), O4(H4)
;
_atom_sites_solution_hydrogens   mixed
_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
Ir1 Ir 0.70931(2) 0.67452(2) 0.37903(2) 0.03083(8) Uani 1 1 d . . . . .
Cl1 Cl 0.52830(12) 0.75992(11) 0.40060(6) 0.0426(3) Uani 1 1 d . . . . .
N1 N 0.6876(4) 0.5746(4) 0.44970(16) 0.0333(9) Uani 1 1 d . . . . .
N2 N 0.6084(3) 0.5361(3) 0.34891(16) 0.0297(8) Uani 1 1 d . . . . .
N3 N 0.5238(4) 0.3705(4) 0.36466(17) 0.0335(9) Uani 1 1 d . . . . .
H3 H 0.500596 0.310871 0.382434 0.040 Uiso 1 1 calc R U . . .
N4 N 0.7542(4) 0.5749(4) 0.59778(17) 0.0387(10) Uani 1 1 d . . . . .
N5 N 0.7521(4) 0.4988(4) 0.63311(17) 0.0373(10) Uani 1 1 d . . . . .
C1 C 0.8979(4) 0.6825(4) 0.3849(2) 0.0350(11) Uani 1 1 d . . . . .
C2 C 0.8566(4) 0.6640(4) 0.3289(2) 0.0328(11) Uani 1 1 d . . . . .
C3 C 0.7846(4) 0.7592(4) 0.3110(2) 0.0339(11) Uani 1 1 d . . . . .
C4 C 0.7823(5) 0.8366(4) 0.3560(2) 0.0330(11) Uani 1 1 d . . . . .
C5 C 0.8509(5) 0.7890(5) 0.4021(2) 0.0367(11) Uani 1 1 d . . . . .
C6 C 0.9797(5) 0.6083(5) 0.4187(2) 0.0426(13) Uani 1 1 d . . . . .
H6A H 0.962140 0.613734 0.457240 0.064 Uiso 1 1 calc R U . . .
H6B H 1.060577 0.632478 0.414756 0.064 Uiso 1 1 calc R U . . .
H6C H 0.969996 0.529904 0.406335 0.064 Uiso 1 1 calc R U . . .
C7 C 0.8875(5) 0.5671(5) 0.2940(2) 0.0384(12) Uani 1 1 d . . . . .
H7A H 0.903190 0.500283 0.317036 0.058 Uiso 1 1 calc R U . . .
H7B H 0.957502 0.585798 0.274947 0.058 Uiso 1 1 calc R U . . .
H7C H 0.822139 0.551218 0.267083 0.058 Uiso 1 1 calc R U . . .
C8 C 0.7370(5) 0.7839(5) 0.2539(2) 0.0384(12) Uani 1 1 d . . . . .
H8A H 0.743105 0.716115 0.231299 0.058 Uiso 1 1 calc R U . . .
H8B H 0.782128 0.845334 0.238715 0.058 Uiso 1 1 calc R U . . .
H8C H 0.654653 0.806389 0.254273 0.058 Uiso 1 1 calc R U . . .
C9 C 0.7200(5) 0.9460(5) 0.3553(2) 0.0402(12) Uani 1 1 d . . . . .
H9A H 0.649812 0.941595 0.330093 0.060 Uiso 1 1 calc R U . . .
H9B H 0.771708 1.005661 0.343254 0.060 Uiso 1 1 calc R U . . .
H9C H 0.697079 0.963378 0.392272 0.060 Uiso 1 1 calc R U . . .
C10 C 0.8771(6) 0.8491(5) 0.4553(2) 0.0441(13) Uani 1 1 d . . . . .
H10A H 0.803871 0.876787 0.469070 0.066 Uiso 1 1 calc R U . . .
H10B H 0.929318 0.913104 0.449781 0.066 Uiso 1 1 calc R U . . .
H10C H 0.915179 0.796876 0.482052 0.066 Uiso 1 1 calc R U . . .
C11 C 0.5561(4) 0.4981(4) 0.29952(19) 0.0329(11) Uani 1 1 d . . . . .
C12 C 0.5500(5) 0.5415(5) 0.2464(2) 0.0376(11) Uani 1 1 d . . . . .
H12 H 0.584954 0.611925 0.238565 0.045 Uiso 1 1 calc R U . . .
C13 C 0.4917(5) 0.4790(5) 0.2057(2) 0.0397(12) Uani 1 1 d . . . . .
H13 H 0.485329 0.508577 0.169544 0.048 Uiso 1 1 calc R U . . .
C14 C 0.4416(5) 0.3738(5) 0.2152(2) 0.0384(12) Uani 1 1 d . . . . .
H14 H 0.403645 0.333154 0.185574 0.046 Uiso 1 1 calc R U . . .
C15 C 0.4467(5) 0.3278(5) 0.2679(2) 0.0383(12) Uani 1 1 d . . . . .
H15 H 0.413240 0.256214 0.274980 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5032(4) 0.3919(4) 0.3096(2) 0.0341(11) Uani 1 1 d . . . . .
C17 C 0.5861(4) 0.4580(4) 0.3861(2) 0.0321(10) Uani 1 1 d . . . . .
C18 C 0.6278(4) 0.4764(4) 0.44227(19) 0.0312(10) Uani 1 1 d . . . . .
C19 C 0.6058(4) 0.4050(4) 0.4854(2) 0.0346(11) Uani 1 1 d . . . . .
H19 H 0.562426 0.337247 0.479108 0.042 Uiso 1 1 calc R U . . .
C20 C 0.6483(5) 0.4346(5) 0.5373(2) 0.0360(11) Uani 1 1 d . . . . .
H20 H 0.636145 0.386633 0.567471 0.043 Uiso 1 1 calc R U . . .
C21 C 0.7086(4) 0.5344(5) 0.5450(2) 0.0343(11) Uani 1 1 d . . . . .
C22 C 0.7257(4) 0.6026(5) 0.5010(2) 0.0352(11) Uani 1 1 d . . . . .
H22 H 0.765850 0.672226 0.507075 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7958(4) 0.5318(5) 0.6870(2) 0.0365(11) Uani 1 1 d . . . . .
C24 C 0.8535(5) 0.6334(5) 0.6996(2) 0.0431(13) Uani 1 1 d . . . . .
H24 H 0.865363 0.687767 0.671956 0.052 Uiso 1 1 calc R U . . .
C25 C 0.8935(5) 0.6525(6) 0.7543(2) 0.0478(14) Uani 1 1 d . . . . .
H25 H 0.933311 0.720768 0.764030 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8757(5) 0.5735(6) 0.7940(2) 0.0501(15) Uani 1 1 d . . . . .
H26 H 0.904140 0.587692 0.830708 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8168(5) 0.4731(5) 0.7812(2) 0.0461(13) Uani 1 1 d . . . . .
H28 H 0.803428 0.419684 0.809042 0.055 Uiso 1 1 calc R U . . .
C29 C 0.7782(5) 0.4525(5) 0.7275(2) 0.0416(12) Uani 1 1 d . . . . .
H29 H 0.739326 0.383533 0.718080 0.050 Uiso 1 1 calc R U . . .
P1 P 0.87513(12) 0.24975(12) 0.41384(5) 0.0360(3) Uani 1 1 d . . . . .
F1 F 0.8511(3) 0.2985(4) 0.47247(14) 0.0632(10) Uani 1 1 d . . . . .
F2 F 0.8355(3) 0.3663(3) 0.38638(15) 0.0535(8) Uani 1 1 d . . . . .
F3 F 0.9029(4) 0.2005(4) 0.35619(14) 0.0635(10) Uani 1 1 d . . . . .
F4 F 0.9158(3) 0.1319(3) 0.44154(16) 0.0577(9) Uani 1 1 d . . . . .
F5 F 1.0081(3) 0.2940(3) 0.42291(15) 0.0501(8) Uani 1 1 d . . . . .
F6 F 0.7440(3) 0.2057(3) 0.40641(17) 0.0586(9) Uani 1 1 d . . . . .
O1 O 0.5716(4) 0.8046(4) 0.5833(2) 0.0555(11) Uani 1 1 d . . . . .
H1 H 0.644832 0.809742 0.583456 0.083 Uiso 1 1 calc R U . . .
C30 C 0.5194(7) 0.8960(6) 0.5541(3) 0.0650(18) Uani 1 1 d . . . . .
H30A H 0.544578 0.896005 0.516678 0.098 Uiso 1 1 calc R U . . .
H30B H 0.543408 0.966936 0.572294 0.098 Uiso 1 1 calc R U . . .
H30C H 0.433952 0.888848 0.553123 0.098 Uiso 1 1 calc R U . . .
O3 O 0.7994(4) 0.8638(4) 0.5937(2) 0.0583(11) Uani 1 1 d G . . . .
H3A H 0.860022 0.821122 0.589460 0.087 Uiso 1 1 d G U . . .
H3B H 0.811494 0.930523 0.580290 0.087 Uiso 1 1 d G U . . .
O4 O 0.8292(8) 1.0688(6) 0.5486(4) 0.126(3) Uani 1 1 d . . . . .
H4 H 0.852632 1.092344 0.518836 0.190 Uiso 1 1 calc R U . . .
C32 C 0.7594(7) 1.1459(7) 0.5690(3) 0.0691(19) Uani 1 1 d . . . . .
H32A H 0.686920 1.152072 0.545405 0.104 Uiso 1 1 calc R U . . .
H32B H 0.799326 1.219227 0.570803 0.104 Uiso 1 1 calc R U . . .
H32C H 0.740622 1.123222 0.605908 0.104 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
Ir1 Cl1 2.3959(13) . ?
Ir1 N1 2.124(4) . ?
Ir1 N2 2.108(4) . ?
Ir1 C1 2.154(5) . ?
Ir1 C2 2.155(5) . ?
Ir1 C3 2.173(5) . ?
Ir1 C4 2.183(5) . ?
Ir1 C5 2.157(5) . ?
N1 C18 1.355(6) . ?
N1 C22 1.343(6) . ?
N2 C11 1.386(6) . ?
N2 C17 1.335(6) . ?
N3 H3 0.8800 . ?
N3 C16 1.375(6) . ?
N3 C17 1.343(6) . ?
N4 N5 1.251(6) . ?
N4 C21 1.441(7) . ?
N5 C23 1.433(7) . ?
C1 C2 1.434(7) . ?
C1 C5 1.444(8) . ?
C1 C6 1.492(7) . ?
C2 C3 1.446(7) . ?
C2 C7 1.488(7) . ?
C3 C4 1.435(7) . ?
C3 C8 1.492(7) . ?
C4 C5 1.443(7) . ?
C4 C9 1.478(7) . ?
C5 C10 1.498(7) . ?
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 1.396(7) . ?
C11 C16 1.424(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.397(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.398(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(7) . ?
C17 C18 1.440(7) . ?
C18 C19 1.388(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(8) . ?
C21 C22 1.371(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(8) . ?
C23 C29 1.390(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(9) . ?
C26 H26 0.9500 . ?
C26 C28 1.391(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(8) . ?
C29 H29 0.9500 . ?
P1 F1 1.588(4) . ?
P1 F2 1.587(4) . ?
P1 F3 1.579(4) . ?
P1 F4 1.606(4) . ?
P1 F5 1.610(4) . ?
P1 F6 1.587(4) . ?
O1 H1 0.8400 . ?
O1 C30 1.407(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
O3 H3A 0.8695 . ?
O3 H3B 0.8700 . ?
O4 H4 0.8400 . ?
O4 C32 1.334(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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 Cl1 84.49(12) . . ?
N1 Ir1 C1 98.25(18) . . ?
N1 Ir1 C2 124.84(18) . . ?
N1 Ir1 C3 162.97(18) . . ?
N1 Ir1 C4 140.21(18) . . ?
N1 Ir1 C5 105.36(18) . . ?
N2 Ir1 Cl1 86.81(11) . . ?
N2 Ir1 N1 76.10(15) . . ?
N2 Ir1 C1 125.39(18) . . ?
N2 Ir1 C2 100.78(17) . . ?
N2 Ir1 C3 109.11(17) . . ?
N2 Ir1 C4 143.45(17) . . ?
N2 Ir1 C5 164.39(19) . . ?
C1 Ir1 Cl1 147.52(15) . . ?
C1 Ir1 C2 38.9(2) . . ?
C1 Ir1 C3 65.30(19) . . ?
C1 Ir1 C4 65.1(2) . . ?
C1 Ir1 C5 39.1(2) . . ?
C2 Ir1 Cl1 150.63(14) . . ?
C2 Ir1 C3 39.04(19) . . ?
C2 Ir1 C4 64.88(19) . . ?
C2 Ir1 C5 65.3(2) . . ?
C3 Ir1 Cl1 111.64(14) . . ?
C3 Ir1 C4 38.46(19) . . ?
C4 Ir1 Cl1 92.18(14) . . ?
C5 Ir1 Cl1 108.79(16) . . ?
C5 Ir1 C3 65.17(19) . . ?
C5 Ir1 C4 38.8(2) . . ?
C18 N1 Ir1 117.1(3) . . ?
C22 N1 Ir1 125.1(4) . . ?
C22 N1 C18 117.8(4) . . ?
C11 N2 Ir1 138.6(3) . . ?
C17 N2 Ir1 115.2(3) . . ?
C17 N2 C11 106.2(4) . . ?
C16 N3 H3 126.5 . . ?
C17 N3 H3 126.5 . . ?
C17 N3 C16 106.9(4) . . ?
N5 N4 C21 110.9(5) . . ?
N4 N5 C23 114.7(5) . . ?
C2 C1 Ir1 70.6(3) . . ?
C2 C1 C5 107.9(4) . . ?
C2 C1 C6 126.3(5) . . ?
C5 C1 Ir1 70.5(3) . . ?
C5 C1 C6 125.7(5) . . ?
C6 C1 Ir1 126.7(4) . . ?
C1 C2 Ir1 70.5(3) . . ?
C1 C2 C3 108.3(4) . . ?
C1 C2 C7 126.2(5) . . ?
C3 C2 Ir1 71.1(3) . . ?
C3 C2 C7 125.4(5) . . ?
C7 C2 Ir1 126.7(3) . . ?
C2 C3 Ir1 69.8(3) . . ?
C2 C3 C8 126.8(5) . . ?
C4 C3 Ir1 71.1(3) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 C8 124.7(5) . . ?
C8 C3 Ir1 132.0(4) . . ?
C3 C4 Ir1 70.4(3) . . ?
C3 C4 C5 108.2(4) . . ?
C3 C4 C9 125.9(5) . . ?
C5 C4 Ir1 69.6(3) . . ?
C5 C4 C9 125.9(5) . . ?
C9 C4 Ir1 125.5(4) . . ?
C1 C5 Ir1 70.3(3) . . ?
C1 C5 C10 127.8(5) . . ?
C4 C5 Ir1 71.5(3) . . ?
C4 C5 C1 107.8(4) . . ?
C4 C5 C10 124.0(5) . . ?
C10 C5 Ir1 128.9(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 133.1(5) . . ?
N2 C11 C16 107.3(4) . . ?
C12 C11 C16 119.5(5) . . ?
C11 C12 H12 121.1 . . ?
C13 C12 C11 117.8(5) . . ?
C13 C12 H12 121.1 . . ?
C12 C13 H13 118.6 . . ?
C12 C13 C14 122.9(5) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 121.6 . . ?
C16 C15 C14 116.8(5) . . ?
C16 C15 H15 121.6 . . ?
N3 C16 C11 106.7(4) . . ?
N3 C16 C15 131.0(5) . . ?
C15 C16 C11 122.3(5) . . ?
N2 C17 N3 112.9(4) . . ?
N2 C17 C18 118.7(4) . . ?
N3 C17 C18 128.4(5) . . ?
N1 C18 C17 112.9(4) . . ?
N1 C18 C19 122.5(4) . . ?
C19 C18 C17 124.6(5) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 C18 118.4(5) . . ?
C20 C19 H19 120.8 . . ?
C19 C20 H20 120.4 . . ?
C21 C20 C19 119.3(5) . . ?
C21 C20 H20 120.4 . . ?
C20 C21 N4 123.9(5) . . ?
C22 C21 N4 116.4(5) . . ?
C22 C21 C20 119.7(5) . . ?
N1 C22 C21 122.3(5) . . ?
N1 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C24 C23 N5 124.6(5) . . ?
C29 C23 N5 114.4(5) . . ?
C29 C23 C24 121.0(5) . . ?
C23 C24 H24 121.1 . . ?
C23 C24 C25 117.8(6) . . ?
C25 C24 H24 121.1 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.7(6) . . ?
C26 C25 H25 119.6 . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C28 121.1(5) . . ?
C28 C26 H26 119.4 . . ?
C26 C28 H28 120.5 . . ?
C29 C28 C26 118.9(6) . . ?
C29 C28 H28 120.5 . . ?
C23 C29 H29 119.8 . . ?
C28 C29 C23 120.4(6) . . ?
C28 C29 H29 119.8 . . ?
F1 P1 F4 89.8(2) . . ?
F1 P1 F5 88.7(2) . . ?
F2 P1 F1 90.3(2) . . ?
F2 P1 F4 179.8(2) . . ?
F2 P1 F5 90.85(19) . . ?
F3 P1 F1 178.3(2) . . ?
F3 P1 F2 90.7(2) . . ?
F3 P1 F4 89.2(2) . . ?
F3 P1 F5 89.8(2) . . ?
F3 P1 F6 91.3(2) . . ?
F4 P1 F5 88.94(19) . . ?
F6 P1 F1 90.1(2) . . ?
F6 P1 F2 89.8(2) . . ?
F6 P1 F4 90.4(2) . . ?
F6 P1 F5 178.7(2) . . ?
C30 O1 H1 109.5 . . ?
O1 C30 H30A 109.5 . . ?
O1 C30 H30B 109.5 . . ?
O1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
H3A O3 H3B 109.5 . . ?
C32 O4 H4 109.5 . . ?
O4 C32 H32A 109.5 . . ?
O4 C32 H32B 109.5 . . ?
O4 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
Ir1 N1 C18 C17 -1.3(5) . . . . ?
Ir1 N1 C18 C19 -178.7(4) . . . . ?
Ir1 N1 C22 C21 179.8(4) . . . . ?
Ir1 N2 C11 C12 -0.3(9) . . . . ?
Ir1 N2 C11 C16 178.1(4) . . . . ?
Ir1 N2 C17 N3 -178.6(3) . . . . ?
Ir1 N2 C17 C18 2.2(6) . . . . ?
Ir1 C1 C2 C3 61.4(3) . . . . ?
Ir1 C1 C2 C7 -121.8(5) . . . . ?
Ir1 C1 C5 C4 -62.1(3) . . . . ?
Ir1 C1 C5 C10 124.5(6) . . . . ?
Ir1 C2 C3 C4 61.4(3) . . . . ?
Ir1 C2 C3 C8 -128.0(5) . . . . ?
Ir1 C3 C4 C5 59.6(3) . . . . ?
Ir1 C3 C4 C9 -120.2(5) . . . . ?
Ir1 C4 C5 C1 61.3(3) . . . . ?
Ir1 C4 C5 C10 -125.0(5) . . . . ?
N1 C18 C19 C20 -1.1(8) . . . . ?
N2 C11 C12 C13 178.5(5) . . . . ?
N2 C11 C16 N3 0.8(5) . . . . ?
N2 C11 C16 C15 -177.4(5) . . . . ?
N2 C17 C18 N1 -0.6(6) . . . . ?
N2 C17 C18 C19 176.7(5) . . . . ?
N3 C17 C18 N1 -179.6(5) . . . . ?
N3 C17 C18 C19 -2.4(8) . . . . ?
N4 N5 C23 C24 -9.8(7) . . . . ?
N4 N5 C23 C29 171.4(5) . . . . ?
N4 C21 C22 N1 179.9(4) . . . . ?
N5 N4 C21 C20 12.9(7) . . . . ?
N5 N4 C21 C22 -168.5(5) . . . . ?
N5 C23 C24 C25 -178.6(5) . . . . ?
N5 C23 C29 C28 179.5(5) . . . . ?
C1 C2 C3 Ir1 -61.1(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C1 C2 C3 C8 170.9(5) . . . . ?
C2 C1 C5 Ir1 61.0(3) . . . . ?
C2 C1 C5 C4 -1.1(6) . . . . ?
C2 C1 C5 C10 -174.5(5) . . . . ?
C2 C3 C4 Ir1 -60.5(3) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C2 C3 C4 C9 179.3(5) . . . . ?
C3 C4 C5 Ir1 -60.0(3) . . . . ?
C3 C4 C5 C1 1.3(6) . . . . ?
C3 C4 C5 C10 175.0(5) . . . . ?
C5 C1 C2 Ir1 -61.0(3) . . . . ?
C5 C1 C2 C3 0.5(5) . . . . ?
C5 C1 C2 C7 177.2(5) . . . . ?
C6 C1 C2 Ir1 121.8(5) . . . . ?
C6 C1 C2 C3 -176.7(5) . . . . ?
C6 C1 C2 C7 0.0(8) . . . . ?
C6 C1 C5 Ir1 -121.7(5) . . . . ?
C6 C1 C5 C4 176.2(5) . . . . ?
C6 C1 C5 C10 2.7(9) . . . . ?
C7 C2 C3 Ir1 122.1(5) . . . . ?
C7 C2 C3 C4 -176.5(5) . . . . ?
C7 C2 C3 C8 -5.9(8) . . . . ?
C8 C3 C4 Ir1 128.6(5) . . . . ?
C8 C3 C4 C5 -171.8(5) . . . . ?
C8 C3 C4 C9 8.5(8) . . . . ?
C9 C4 C5 Ir1 119.7(5) . . . . ?
C9 C4 C5 C1 -179.0(5) . . . . ?
C9 C4 C5 C10 -5.3(8) . . . . ?
C11 N2 C17 N3 0.6(6) . . . . ?
C11 N2 C17 C18 -178.5(4) . . . . ?
C11 C12 C13 C14 -1.6(8) . . . . ?
C12 C11 C16 N3 179.5(4) . . . . ?
C12 C11 C16 C15 1.3(8) . . . . ?
C12 C13 C14 C15 1.3(8) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C14 C15 C16 N3 -179.2(5) . . . . ?
C14 C15 C16 C11 -1.5(8) . . . . ?
C16 N3 C17 N2 -0.1(6) . . . . ?
C16 N3 C17 C18 179.0(5) . . . . ?
C16 C11 C12 C13 0.3(7) . . . . ?
C17 N2 C11 C12 -179.2(5) . . . . ?
C17 N2 C11 C16 -0.9(5) . . . . ?
C17 N3 C16 C11 -0.5(5) . . . . ?
C17 N3 C16 C15 177.5(5) . . . . ?
C17 C18 C19 C20 -178.1(5) . . . . ?
C18 N1 C22 C21 1.7(7) . . . . ?
C18 C19 C20 C21 1.4(8) . . . . ?
C19 C20 C21 N4 178.4(5) . . . . ?
C19 C20 C21 C22 -0.2(8) . . . . ?
C20 C21 C22 N1 -1.5(8) . . . . ?
C21 N4 N5 C23 -179.8(4) . . . . ?
C22 N1 C18 C17 176.9(4) . . . . ?
C22 N1 C18 C19 -0.4(7) . . . . ?
C23 C24 C25 C26 -0.2(8) . . . . ?
C24 C23 C29 C28 0.6(8) . . . . ?
C24 C25 C26 C28 -0.6(9) . . . . ?
C25 C26 C28 C29 1.4(9) . . . . ?
C26 C28 C29 C23 -1.3(8) . . . . ?
C29 C23 C24 C25 0.2(8) . . . . ?

_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_3
_database_code_depnum_ccdc_archive 'CCDC 2055601'
loop_
_audit_author_name
_audit_author_address
'Jan Moncol'
;Slovak University of Technology in Bratislava
Slovakia
;
_audit_update_record             
;
2021-01-12 deposited with the CCDC.	2022-06-01 downloaded from the CCDC.
;
_audit_creation_date             2021-01-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6219)
;
_chemical_formula_moiety         'C28 H28 Cl Ir N5, F6 P [+ solvent]'
_chemical_formula_sum            'C28 H28 Cl F6 Ir N5 P [+ solvent]'

_chemical_formula_weight         807.201
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.01920 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 0.69944 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'
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'
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'
Ir -4.39619 6.81630 27.30490 16.72960 15.61150 5.83377 1.59279 8.86553 0.41792
45.00110 11.4722003937
'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 0.03257 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 0.43704 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                   10.0327(8)
_cell_length_b                   12.7759(7)
_cell_length_c                   13.3366(8)
_cell_angle_alpha                106.522(5)
_cell_angle_beta                 107.084(5)
_cell_angle_gamma                92.766(5)
_cell_volume                     1550.26(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    37153
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.22
_cell_measurement_theta_min      3.42
_exptl_absorpt_coefficient_mu    10.180
_exptl_absorpt_correction_T_max  0.2026
_exptl_absorpt_correction_T_min  0.0824
_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_colour            yellow
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       needle
_exptl_crystal_F_000             783.332
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0923
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.9934
_diffrn_reflns_Laue_measured_fraction_max 0.9934
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            32676
_diffrn_reflns_point_group_measured_fraction_full 0.9934
_diffrn_reflns_point_group_measured_fraction_max 0.9934
_diffrn_reflns_theta_full        65.0843
_diffrn_reflns_theta_max         65.08
_diffrn_reflns_theta_min         4.66
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Pilatus3R 300K'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS3R 300K'
_diffrn_measured_fraction_theta_full 0.9934
_diffrn_measured_fraction_theta_max 0.9934
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_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
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -15
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                4798
_reflns_number_total             5262
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         5.2973
_refine_diff_density_min         -4.5014
_refine_diff_density_rms         0.5086
_refine_ls_d_res_high            0.8500
_refine_ls_d_res_low             9.4903
_refine_ls_goodness_of_fit_ref   1.1367
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    49
_refine_ls_number_parameters     331
_refine_ls_number_reflns         5262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.1161
_refine_ls_restrained_S_all      1.1367
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2800P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3058
_refine_ls_wR_factor_ref         0.3217
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N2) = Uanis(N3) = Uanis(N4) = Uanis(N5)
Uanis(C6) = Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10)
Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22)
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C12(H12), C13(H13), C14(H14), C15(H15), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25), C26(H26), C28(H28), C29(H29)
4.b Idealised Me refined as rotating group:
 C6(H6a,H6b,H6c), C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c), C10(H10a,
 H10b,H10c)
;
_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
_atom_site_refinement_flags_adp
_atom_site_disorder_group
Ir1 Ir 0.35888(6) 0.30240(5) 0.18558(4) 0.0450(4) Uani 1.000000 . U 1
Cl1 Cl 0.4938(4) 0.2113(3) 0.3074(3) 0.0540(8) Uani 1.000000 . U .
N1 N 0.2949(13) 0.4015(10) 0.3231(10) 0.0511(11) Uani 1.000000 . U 1
N2 N 0.5199(12) 0.4408(9) 0.2649(9) 0.0511(11) Uani 1.000000 . U 1
N3 N 0.5855(12) 0.6097(9) 0.3731(9) 0.0511(11) Uani 1.000000 . U .
H3 H 0.5852(12) 0.6734(9) 0.4209(9) 0.0613(13) Uiso 1.000000 R . .
N4 N 0.1331(12) 0.2607(9) 0.3147(9) 0.0511(11) Uani 1.000000 . U .
N5 N 0.0193(12) 0.2436(9) 0.3326(9) 0.0511(11) Uani 1.000000 . U .
C1 C 0.1571(13) 0.2206(10) 0.0587(10) 0.047(3) Uani 1.000000 . U 1
C2 C 0.2588(16) 0.1498(11) 0.0527(10) 0.053(3) Uani 1.000000 . U 1
C3 C 0.3734(15) 0.1969(10) 0.0309(11) 0.051(3) Uani 1.000000 . U 1
C4 C 0.3327(15) 0.3043(11) 0.0163(9) 0.050(3) Uani 1.000000 . U 1
C5 C 0.2046(17) 0.3191(13) 0.0414(11) 0.058(3) Uani 1.000000 . U 1
C6 C 0.0167(16) 0.1964(11) 0.0690(12) 0.0574(15) Uani 1.000000 . U 1
H6a H 0.018(4) 0.139(8) 0.104(10) 0.086(2) Uiso 1.000000 GR . 1
H6b H -0.007(6) 0.263(3) 0.114(9) 0.086(2) Uiso 1.000000 GR . 1
H6c H -0.054(3) 0.171(11) -0.0046(15) 0.086(2) Uiso 1.000000 GR . 1
C7 C 0.2533(17) 0.0379(12) 0.0676(12) 0.0574(15) Uani 1.000000 . U 1
H7a H 0.260(14) 0.0454(15) 0.144(3) 0.086(2) Uiso 1.000000 GR . 1
H7b H 0.164(6) -0.008(4) 0.018(8) 0.086(2) Uiso 1.000000 GR . 1
H7c H 0.332(8) 0.003(5) 0.051(10) 0.086(2) Uiso 1.000000 GR . 1
C8 C 0.5006(17) 0.1475(12) 0.0186(12) 0.0574(15) Uani 1.000000 . U 1
H8a H 0.577(4) 0.2062(14) 0.033(11) 0.086(2) Uiso 1.000000 GR . 1
H8b H 0.530(8) 0.106(9) 0.071(7) 0.086(2) Uiso 1.000000 GR . 1
H8c H 0.479(4) 0.097(8) -0.057(3) 0.086(2) Uiso 1.000000 GR . 1
C9 C 0.4158(16) 0.3853(11) -0.0092(12) 0.0574(15) Uani 1.000000 . U 1
H9a H 0.408(11) 0.4601(12) 0.033(8) 0.086(2) Uiso 1.000000 GR . 1
H9b H 0.515(3) 0.374(7) 0.011(10) 0.086(2) Uiso 1.000000 GR . 1
H9c H 0.380(9) 0.376(7) -0.088(2) 0.086(2) Uiso 1.000000 GR . 1
C10 C 0.1304(17) 0.4136(12) 0.0314(12) 0.0574(15) Uani 1.000000 . U 1
H10a H 0.103(12) 0.444(7) 0.098(5) 0.086(2) Uiso 1.000000 GR . 1
H10b H 0.193(5) 0.470(5) 0.024(11) 0.086(2) Uiso 1.000000 GR . 1
H10c H 0.046(7) 0.390(2) -0.034(6) 0.086(2) Uiso 1.000000 GR . 1
C11 C 0.6445(14) 0.4748(11) 0.2569(10) 0.048(3) Uani 1.000000 . U .
C12 C 0.7260(16) 0.4172(14) 0.1941(12) 0.058(3) Uani 1.000000 . U .
H12 H 0.6987(16) 0.3427(14) 0.1477(12) 0.069(4) Uiso 1.000000 R . .
C13 C 0.8561(18) 0.4846(14) 0.2087(15) 0.067(4) Uani 1.000000 . U .
H13 H 0.9172(18) 0.4522(14) 0.1700(15) 0.080(5) Uiso 1.000000 R . .
C14 C 0.8937(16) 0.5892(15) 0.2733(13) 0.058(4) Uani 1.000000 . U .
H14 H 0.9798(16) 0.6276(15) 0.2777(13) 0.070(4) Uiso 1.000000 R . .
C15 C 0.8134(16) 0.6452(12) 0.3348(13) 0.057(3) Uani 1.000000 . U .
H15 H 0.8420(16) 0.7197(12) 0.3808(13) 0.069(4) Uiso 1.000000 R . .
C16 C 0.6861(14) 0.5832(13) 0.3237(11) 0.056(3) Uani 1.000000 . U .
C17 C 0.4915(15) 0.5242(12) 0.3368(11) 0.0524(12) Uani 1.000000 . U .
C18 C 0.3657(15) 0.5076(11) 0.3680(11) 0.0524(12) Uani 1.000000 . U .
C19 C 0.3295(15) 0.5859(11) 0.4451(11) 0.0524(12) Uani 1.000000 . U .
H19 H 0.3810(15) 0.6582(11) 0.4761(11) 0.0628(14) Uiso 1.000000 R . .
C20 C 0.2169(15) 0.5592(11) 0.4780(11) 0.0524(12) Uani 1.000000 . U .
H20 H 0.1882(15) 0.6131(11) 0.5299(11) 0.0628(14) Uiso 1.000000 R . .
C21 C 0.1470(15) 0.4511(11) 0.4329(11) 0.0524(12) Uani 1.000000 . U .
H21 H 0.0701(15) 0.4298(11) 0.4542(11) 0.0628(14) Uiso 1.000000 R . .
C22 C 0.1912(16) 0.3754(11) 0.3567(11) 0.0524(12) Uani 1.000000 . U .
C23 C -0.0430(15) 0.1303(11) 0.2992(11) 0.054(3) Uani 1.000000 . U .
C24 C 0.0366(18) 0.0429(13) 0.2743(16) 0.067(4) Uani 1.000000 . U .
H24 H 0.1323(18) 0.0561(13) 0.2784(16) 0.081(5) Uiso 1.000000 R . .
C25 C -0.0366(17) -0.0654(13) 0.2429(14) 0.062(3) Uani 1.000000 . U .
H25 H 0.0096(17) -0.1275(13) 0.2230(14) 0.074(4) Uiso 1.000000 R . .
C26 C -0.173(2) -0.0807(14) 0.2412(14) 0.070(4) Uani 1.000000 . U .
H26 H -0.217(2) -0.1540(14) 0.2229(14) 0.083(5) Uiso 1.000000 R . .
C28 C -0.2499(19) 0.0048(13) 0.2646(14) 0.068(4) Uani 1.000000 . U .
H28 H -0.3465(19) -0.0080(13) 0.2586(14) 0.081(5) Uiso 1.000000 R . .
C29 C -0.1752(17) 0.1125(13) 0.2982(13) 0.062(3) Uani 1.000000 . U .
H29 H -0.2211(17) 0.1740(13) 0.3208(13) 0.074(4) Uiso 1.000000 R . .
P2 P 0.3168(4) 0.7505(3) 0.2001(3) 0.0552(9) Uani 1.000000 . U .
F1 F 0.1632(11) 0.7044(10) 0.1891(8) 0.083(3) Uani 1.000000 . U .
F2 F 0.3614(12) 0.6285(8) 0.1789(8) 0.079(3) Uani 1.000000 . U .
F3 F 0.2681(10) 0.7247(9) 0.0674(7) 0.073(2) Uani 1.000000 . U .
F4 F 0.4723(11) 0.7949(9) 0.2133(10) 0.078(3) Uani 1.000000 . U .
F5 F 0.2821(13) 0.8723(9) 0.2196(9) 0.083(3) Uani 1.000000 . U .
F6 F 0.3639(14) 0.7706(10) 0.3304(8) 0.079(3) Uani 1.000000 . U .


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 Cl1 2.401(3) . ?
Ir1 N1 2.197(13) . ?
Ir1 N2 2.124(11) . ?
Ir1 C1 2.198(12) . ?
Ir1 C2 2.180(13) . ?
Ir1 C3 2.170(13) . ?
Ir1 C4 2.202(11) . ?
Ir1 C5 2.158(15) . ?
N1 C18 1.377(19) . ?
N1 C22 1.31(2) . ?
N2 C11 1.348(18) . ?
N2 C17 1.322(19) . ?
N3 C16 1.37(2) . ?
N3 C17 1.284(19) . ?
N4 N5 1.254(16) . ?
N4 C22 1.435(18) . ?
N5 C23 1.438(18) . ?
C1 C2 1.40(2) . ?
C1 C5 1.43(2) . ?
C1 C6 1.48(2) . ?
C2 C3 1.41(2) . ?
C2 C7 1.498(19) . ?
C3 C4 1.498(18) . ?
C3 C8 1.48(2) . ?
C4 C5 1.43(2) . ?
C4 C9 1.47(2) . ?
C5 C10 1.47(2) . ?
C11 C12 1.42(2) . ?
C11 C16 1.38(2) . ?
C12 C13 1.46(2) . ?
C13 C14 1.33(2) . ?
C14 C15 1.39(3) . ?
C15 C16 1.42(2) . ?
C17 C18 1.46(2) . ?
C18 C19 1.36(2) . ?
C19 C20 1.39(2) . ?
C20 C21 1.40(2) . ?
C21 C22 1.38(2) . ?
C23 C24 1.42(2) . ?
C23 C29 1.33(2) . ?
C24 C25 1.42(2) . ?
C25 C26 1.36(3) . ?
C26 C28 1.38(3) . ?
C28 C29 1.42(2) . ?
P2 F1 1.573(11) . ?
P2 F2 1.613(10) . ?
P2 F3 1.620(9) . ?
P2 F4 1.575(11) . ?
P2 F5 1.577(10) . ?
P2 F6 1.600(10) . ?


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 Cl1 88.7(3) . . ?
N2 Ir1 Cl1 88.1(3) . . ?
N2 Ir1 N1 76.1(5) . . ?
C1 Ir1 Cl1 121.5(3) . . ?
C1 Ir1 N1 103.3(5) . . ?
C1 Ir1 N2 150.3(4) . . ?
C2 Ir1 Cl1 94.4(4) . . ?
C2 Ir1 N1 132.1(5) . . ?
C2 Ir1 N2 151.7(5) . . ?
C2 Ir1 C1 37.3(5) . . ?
C3 Ir1 Cl1 98.8(4) . . ?
C3 Ir1 N1 167.6(5) . . ?
C3 Ir1 N2 113.8(5) . . ?
C3 Ir1 C1 64.4(5) . . ?
C3 Ir1 C2 37.9(5) . . ?
C4 Ir1 Cl1 136.0(4) . . ?
C4 Ir1 N1 134.8(5) . . ?
C4 Ir1 N2 95.8(5) . . ?
C4 Ir1 C1 63.2(5) . . ?
C4 Ir1 C2 63.4(5) . . ?
C4 Ir1 C3 40.1(5) . . ?
C5 Ir1 Cl1 157.9(4) . . ?
C5 Ir1 N1 103.5(5) . . ?
C5 Ir1 N2 112.4(5) . . ?
C5 Ir1 C1 38.2(5) . . ?
C5 Ir1 C2 63.8(5) . . ?
C5 Ir1 C3 66.3(5) . . ?
C5 Ir1 C4 38.2(6) . . ?
C18 N1 Ir1 112.6(9) . . ?
C22 N1 Ir1 128.1(10) . . ?
C22 N1 C18 118.8(13) . . ?
C11 N2 Ir1 137.8(9) . . ?
C17 N2 Ir1 115.6(10) . . ?
C17 N2 C11 106.3(11) . . ?
C17 N3 C16 107.1(12) . . ?
C22 N4 N5 112.3(11) . . ?
C23 N5 N4 116.5(11) . . ?
C2 C1 Ir1 70.6(7) . . ?
C5 C1 Ir1 69.3(8) . . ?
C5 C1 C2 108.2(12) . . ?
C6 C1 Ir1 130.5(9) . . ?
C6 C1 C2 127.4(12) . . ?
C6 C1 C5 124.1(13) . . ?
C1 C2 Ir1 72.0(7) . . ?
C3 C2 Ir1 70.7(7) . . ?
C3 C2 C1 111.5(12) . . ?
C7 C2 Ir1 124.2(9) . . ?
C7 C2 C1 126.4(14) . . ?
C7 C2 C3 122.1(13) . . ?
C2 C3 Ir1 71.4(8) . . ?
C4 C3 Ir1 71.1(6) . . ?
C4 C3 C2 104.4(12) . . ?
C8 C3 Ir1 124.2(10) . . ?
C8 C3 C2 127.4(12) . . ?
C8 C3 C4 128.2(12) . . ?
C3 C4 Ir1 68.8(7) . . ?
C5 C4 Ir1 69.2(7) . . ?
C5 C4 C3 107.9(12) . . ?
C9 C4 Ir1 123.3(9) . . ?
C9 C4 C3 126.3(13) . . ?
C9 C4 C5 125.6(13) . . ?
C1 C5 Ir1 72.4(8) . . ?
C4 C5 Ir1 72.6(8) . . ?
C4 C5 C1 107.7(13) . . ?
C10 C5 Ir1 128.1(10) . . ?
C10 C5 C1 128.6(14) . . ?
C10 C5 C4 122.9(14) . . ?
C12 C11 N2 130.0(13) . . ?
C16 C11 N2 107.3(12) . . ?
C16 C11 C12 122.7(13) . . ?
C13 C12 C11 112.7(14) . . ?
C14 C13 C12 123.5(16) . . ?
C15 C14 C13 123.4(15) . . ?
C16 C15 C14 115.2(15) . . ?
C11 C16 N3 106.5(12) . . ?
C15 C16 N3 131.1(15) . . ?
C15 C16 C11 122.4(14) . . ?
N3 C17 N2 112.8(13) . . ?
C18 C17 N2 118.3(12) . . ?
C18 C17 N3 128.9(13) . . ?
C17 C18 N1 114.4(12) . . ?
C19 C18 N1 121.7(14) . . ?
C19 C18 C17 123.5(13) . . ?
C20 C19 C18 119.5(13) . . ?
C21 C20 C19 118.3(13) . . ?
C22 C21 C20 119.1(14) . . ?
N4 C22 N1 115.2(12) . . ?
C21 C22 N1 122.6(13) . . ?
C21 C22 N4 122.0(13) . . ?
C24 C23 N5 120.9(13) . . ?
C29 C23 N5 116.6(13) . . ?
C29 C23 C24 122.4(15) . . ?
C25 C24 C23 115.6(15) . . ?
C26 C25 C24 120.3(15) . . ?
C28 C26 C25 123.7(16) . . ?
C29 C28 C26 115.5(16) . . ?
C28 C29 C23 122.2(16) . . ?
F2 P2 F1 91.2(7) . . ?
F3 P2 F1 89.2(5) . . ?
F3 P2 F2 86.8(6) . . ?
F4 P2 F1 178.5(6) . . ?
F4 P2 F2 87.8(6) . . ?
F4 P2 F3 91.9(6) . . ?
F5 P2 F1 92.3(7) . . ?
F5 P2 F2 176.4(7) . . ?
F5 P2 F3 92.4(6) . . ?
F5 P2 F4 88.6(7) . . ?
F6 P2 F1 89.9(6) . . ?
F6 P2 F2 91.1(6) . . ?
F6 P2 F3 177.7(6) . . ?
F6 P2 F4 89.0(6) . . ?
F6 P2 F5 89.8(6) . . ?

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
Ir1 N1 C18 C17 -15.3(10) . . . . ?
Ir1 N1 C18 C19 172.1(8) . . . . ?
Ir1 N1 C22 N4 14.8(11) . . . . ?
Ir1 N1 C22 C21 -169.4(10) . . . . ?
Ir1 N2 C11 C12 -9.2(15) . . . . ?
Ir1 N2 C11 C16 170.6(13) . . . . ?
Ir1 N2 C17 N3 -172.9(9) . . . . ?
Ir1 N2 C17 C18 9.6(10) . . . . ?
Ir1 C1 C2 C3 -59.9(8) . . . . ?
Ir1 C1 C2 C7 119.7(8) . . . . ?
Ir1 C1 C5 C4 64.5(7) . . . . ?
Ir1 C1 C5 C10 -125.1(8) . . . . ?
Ir1 C2 C1 C5 59.4(8) . . . . ?
Ir1 C2 C1 C6 -126.7(8) . . . . ?
Ir1 C2 C3 C4 -64.0(7) . . . . ?
Ir1 C2 C3 C8 119.3(8) . . . . ?
Ir1 C3 C2 C1 60.7(8) . . . . ?
Ir1 C3 C2 C7 -118.9(8) . . . . ?
Ir1 C3 C4 C5 -58.4(8) . . . . ?
Ir1 C3 C4 C9 116.5(8) . . . . ?
Ir1 C4 C3 C2 64.2(8) . . . . ?
Ir1 C4 C3 C8 -119.2(8) . . . . ?
Ir1 C4 C5 C1 -64.4(8) . . . . ?
Ir1 C4 C5 C10 124.5(8) . . . . ?
Ir1 C5 C1 C2 -60.2(8) . . . . ?
Ir1 C5 C1 C6 125.6(8) . . . . ?
Ir1 C5 C4 C3 58.1(8) . . . . ?
Ir1 C5 C4 C9 -116.8(8) . . . . ?
N1 C18 C17 N2 4.3(13) . . . . ?
N1 C18 C17 N3 -172.6(11) . . . . ?
N1 C18 C19 C20 -1.3(15) . . . . ?
N1 C22 N4 N5 -167.8(12) . . . . ?
N1 C22 C21 C20 -1.5(16) . . . . ?
N2 C11 C12 C13 180.0(14) . . . . ?
N2 C11 C16 N3 2.0(11) . . . . ?
N2 C11 C16 C15 -179.8(10) . . . . ?
N2 C17 N3 C16 -0.5(13) . . . . ?
N2 C17 C18 C19 176.8(12) . . . . ?
N3 C16 C11 C12 -178.2(9) . . . . ?
N3 C16 C15 C14 177.7(15) . . . . ?
N3 C17 C18 C19 -0.2(17) . . . . ?
N4 N5 C23 C24 15.6(15) . . . . ?
N4 N5 C23 C29 -167.5(13) . . . . ?
N4 C22 C21 C20 174.1(11) . . . . ?
N5 C23 C24 C25 179.7(15) . . . . ?
N5 C23 C29 C28 178.5(13) . . . . ?
C1 C2 C3 C4 -3.2(11) . . . . ?
C1 C2 C3 C8 -179.9(11) . . . . ?
C1 C5 C4 C3 -6.3(12) . . . . ?
C1 C5 C4 C9 178.8(10) . . . . ?
C2 C3 C4 C5 5.8(11) . . . . ?
C2 C3 C4 C9 -179.3(10) . . . . ?
C3 C4 C5 C10 -177.4(10) . . . . ?
C11 C12 C13 C14 -0.5(14) . . . . ?
C11 C16 C15 C14 0.1(15) . . . . ?
C12 C13 C14 C15 0.6(19) . . . . ?
C13 C14 C15 C16 -0.4(18) . . . . ?
C17 C18 C19 C20 -173.2(12) . . . . ?
C18 C19 C20 C21 2.0(15) . . . . ?
C19 C20 C21 C22 -0.7(14) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C23 C29 C28 C26 4.8(18) . . . . ?
C24 C25 C26 C28 3(2) . . . . ?
C25 C26 C28 C29 -3.9(19) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.008 0.000 0.500 195.7 12.2 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_refine_special_details          SQUEEZE
