# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1a[PF6]
_database_code_depnum_ccdc_archive 'CCDC 2108903'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla la Mancha
Spain
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;

_audit_creation_date             2021-07-22
_audit_creation_method           SHELX16
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H26 Ir N6 O S, F6 P'
_chemical_formula_sum            'C34 H26 F6 Ir N6 O P S'
_chemical_formula_weight         903.84
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   20.828(10)
_cell_length_b                   13.963(7)
_cell_length_c                   24.739(13)
_cell_angle_alpha                90
_cell_angle_beta                 105.879(19)
_cell_angle_gamma                90
_cell_volume                     6920(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7452
_cell_measurement_temperature    216(2)
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.92
_shelx_estimated_absorpt_T_max   0.738
_shelx_estimated_absorpt_T_min   0.583
_exptl_absorpt_coefficient_mu    4.036
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.3899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1917 before and 0.0965 after correction.
The Ratio of minimum to maximum transmission is 0.5227.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1084
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46662
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        24.712
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_min         2.267
_diffrn_ambient_temperature      216.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4570
_reflns_number_total             5832
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'APEX3 v. 2016.1.0 (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.664
_refine_diff_density_min         -2.271
_refine_diff_density_rms         0.167
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0670
_refine_ls_restrained_S_all      1.117
_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)+(0.0849P)²+95.0471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1675
_refine_ls_wR_factor_ref         0.1827
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), C11(C6,C7,C8,C9,C10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.66683(2) 0.44901(3) 0.69412(2) 0.04792(19) Uani 1 1 d . . . . .
S1 S 0.75073(18) 0.7319(2) 0.63864(17) 0.0722(9) Uani 1 1 d . . . . .
P1 P 0.6404(3) 0.9361(3) 0.4665(2) 0.0959(14) Uani 1 1 d . . . . .
N3 N 0.5781(5) 0.4987(6) 0.6344(4) 0.048(2) Uani 1 1 d . . . . .
N5 N 0.6968(5) 0.5807(6) 0.6618(4) 0.053(2) Uani 1 1 d . . . . .
N1 N 0.6549(4) 0.5239(5) 0.7621(3) 0.056(2) Uani 1 1 d G . . . .
C1 C 0.5979(3) 0.5758(6) 0.7620(3) 0.075(4) Uani 1 1 d G . . . .
H1 H 0.561675 0.577378 0.729523 0.090 Uiso 1 1 calc R U . . .
C2 C 0.5946(5) 0.6256(6) 0.8098(4) 0.081(4) Uani 1 1 d G . . . .
H2 H 0.556084 0.660699 0.809712 0.097 Uiso 1 1 calc R U . . .
C3 C 0.6482(6) 0.6233(7) 0.8578(3) 0.095(5) Uani 1 1 d G . . . .
H3 H 0.645986 0.656910 0.890139 0.114 Uiso 1 1 calc R U . . .
C4 C 0.7052(5) 0.5713(7) 0.8579(3) 0.087(5) Uani 1 1 d G . . . .
H4 H 0.741478 0.569800 0.890377 0.105 Uiso 1 1 calc R U . . .
C5 C 0.7085(3) 0.5216(6) 0.8101(3) 0.067(4) Uani 1 1 d G . . . .
N4 N 0.5294(5) 0.5987(6) 0.5641(4) 0.052(2) Uani 1 1 d . . . . .
C22 C 0.6309(5) 0.3245(8) 0.7148(5) 0.051(3) Uani 1 1 d . . . . .
N2 N 0.6805(5) 0.3637(7) 0.6305(4) 0.056(2) Uani 1 1 d . . . . .
C32 C 0.7523(7) 0.6279(8) 0.6760(6) 0.065(3) Uani 1 1 d . . . . .
H32 H 0.789982 0.607261 0.704075 0.078 Uiso 1 1 calc R U . . .
C29 C 0.5849(6) 0.5772(7) 0.6049(4) 0.045(2) Uani 1 1 d . . . . .
C21 C 0.6085(6) 0.3056(9) 0.7642(6) 0.063(3) Uani 1 1 d . . . . .
H21 H 0.611013 0.353491 0.791376 0.076 Uiso 1 1 calc R U . . .
C25 C 0.4144(6) 0.3760(10) 0.5923(6) 0.065(3) Uani 1 1 d . . . . .
H25 H 0.390360 0.323243 0.600089 0.079 Uiso 1 1 calc R U . . .
O1 O 0.4651(8) 0.7465(8) 0.5953(7) 0.129(5) Uani 1 1 d . . . . .
C23 C 0.5134(5) 0.4668(8) 0.6105(5) 0.050(3) Uani 1 1 d . . . . .
C24 C 0.4789(6) 0.3901(9) 0.6239(5) 0.058(3) Uani 1 1 d . . . . .
H24 H 0.498971 0.348786 0.653721 0.069 Uiso 1 1 calc R U . . .
C16 C 0.6506(6) 0.2748(8) 0.6262(5) 0.057(3) Uani 1 1 d . . . . .
C33 C 0.5171(7) 0.6809(8) 0.5282(5) 0.064(3) Uani 1 1 d . . . . .
H33A H 0.485279 0.664626 0.492267 0.077 Uiso 1 1 calc R U . . .
H33B H 0.558755 0.702025 0.520846 0.077 Uiso 1 1 calc R U . . .
C20 C 0.5836(6) 0.2169(10) 0.7706(7) 0.073(4) Uani 1 1 d . . . . .
H20 H 0.569024 0.205120 0.802789 0.087 Uiso 1 1 calc R U . . .
C11 C 0.7543(3) 0.4202(6) 0.7497(3) 0.064(3) Uani 1 1 d G . . . .
C6 C 0.7624(4) 0.4643(5) 0.8015(4) 0.066(3) Uani 1 1 d G . . . .
C7 C 0.8220(5) 0.4539(7) 0.8434(3) 0.092(6) Uani 1 1 d G . . . .
H7 H 0.827444 0.483826 0.878436 0.110 Uiso 1 1 calc R U . . .
C8 C 0.8734(4) 0.3994(8) 0.8336(5) 0.103(7) Uani 1 1 d G . . . .
H8 H 0.913713 0.392333 0.861929 0.124 Uiso 1 1 calc R U . . .
C9 C 0.8653(4) 0.3552(7) 0.7818(5) 0.114(7) Uani 1 1 d G . . . .
H9 H 0.900144 0.318274 0.775121 0.137 Uiso 1 1 calc R U . . .
C10 C 0.8058(5) 0.3656(7) 0.7398(4) 0.081(4) Uani 1 1 d G . . . .
H10 H 0.800306 0.335708 0.704820 0.098 Uiso 1 1 calc R U . . .
N6 N 0.4888(7) 0.8479(8) 0.5339(6) 0.092(4) Uani 1 1 d . . . . .
H6A H 0.471305 0.896346 0.546809 0.111 Uiso 1 1 calc R U . . .
H6B H 0.506335 0.855947 0.506035 0.111 Uiso 1 1 calc R U . . .
C28 C 0.4834(6) 0.5285(7) 0.5677(5) 0.051(3) Uani 1 1 d . . . . .
C30 C 0.6485(6) 0.6271(7) 0.6200(5) 0.051(3) Uani 1 1 d . . . . .
C12 C 0.7089(7) 0.3903(10) 0.5903(6) 0.071(4) Uani 1 1 d . . . . .
H12 H 0.729470 0.450709 0.593131 0.086 Uiso 1 1 calc R U . . .
C13 C 0.7091(8) 0.3328(13) 0.5451(7) 0.087(5) Uani 1 1 d . . . . .
H13 H 0.730339 0.353290 0.518130 0.105 Uiso 1 1 calc R U . . .
C27 C 0.4177(7) 0.5160(11) 0.5348(6) 0.071(4) Uani 1 1 d . . . . .
H27 H 0.397606 0.557422 0.505001 0.085 Uiso 1 1 calc R U . . .
C19 C 0.5788(7) 0.1443(10) 0.7323(7) 0.081(4) Uani 1 1 d . . . . .
H19 H 0.562378 0.083707 0.738300 0.097 Uiso 1 1 calc R U . . .
C26 C 0.3840(6) 0.4381(11) 0.5490(6) 0.072(4) Uani 1 1 d . . . . .
H26 H 0.339351 0.427208 0.528760 0.087 Uiso 1 1 calc R U . . .
C17 C 0.6279(8) 0.2510(8) 0.6761(7) 0.072(4) Uani 1 1 d . . . . .
C31 C 0.6712(7) 0.7101(8) 0.6029(6) 0.064(3) Uani 1 1 d . . . . .
H31 H 0.645580 0.750146 0.574609 0.077 Uiso 1 1 calc R U . . .
C14 C 0.6783(8) 0.2466(12) 0.5399(7) 0.089(5) Uani 1 1 d . . . . .
H14 H 0.675750 0.207519 0.508398 0.107 Uiso 1 1 calc R U . . .
C18 C 0.5994(7) 0.1633(9) 0.6836(7) 0.078(4) Uani 1 1 d . . . . .
H18 H 0.593729 0.115978 0.655672 0.094 Uiso 1 1 calc R U . . .
C15 C 0.6510(7) 0.2177(10) 0.5813(7) 0.077(4) Uani 1 1 d . . . . .
H15 H 0.631749 0.156457 0.579043 0.092 Uiso 1 1 calc R U . . .
C34 C 0.4888(8) 0.7613(11) 0.5567(9) 0.086(5) Uani 1 1 d . . . . .
F6 F 0.6198(15) 0.982(2) 0.5150(8) 0.276(12) Uani 1 1 d . . . . .
F2 F 0.7096(11) 0.930(2) 0.500(2) 0.39(2) Uani 1 1 d . . . . .
F1 F 0.6297(14) 0.8467(13) 0.4893(12) 0.295(14) Uani 1 1 d . . . . .
F4 F 0.6432(18) 1.0352(13) 0.4491(19) 0.36(2) Uani 1 1 d . . . . .
F5 F 0.5658(10) 0.9505(17) 0.4397(10) 0.243(10) Uani 1 1 d . . . . .
F3 F 0.648(2) 0.8960(19) 0.4162(12) 0.36(2) 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 N3 2.141(9) . ?
Ir1 N5 2.164(9) . ?
Ir1 N1 2.052(6) . ?
Ir1 C22 2.013(12) . ?
Ir1 N2 2.054(10) . ?
Ir1 C11 2.000(6) . ?
S1 C32 1.716(13) . ?
S1 C31 1.678(14) . ?
P1 F6 1.52(2) . ?
P1 F2 1.45(2) . ?
P1 F1 1.412(15) . ?
P1 F4 1.46(2) . ?
P1 F5 1.53(2) . ?
P1 F3 1.41(2) . ?
N3 C29 1.346(13) . ?
N3 C23 1.389(14) . ?
N5 C32 1.293(15) . ?
N5 C30 1.391(15) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 H1 0.9400 . ?
C1 C2 1.3900 . ?
C2 H2 0.9400 . ?
C2 C3 1.3900 . ?
C3 H3 0.9400 . ?
C3 C4 1.3900 . ?
C4 H4 0.9400 . ?
C4 C5 1.3900 . ?
C5 C6 1.440(10) . ?
N4 C29 1.344(14) . ?
N4 C33 1.431(14) . ?
N4 C28 1.390(15) . ?
C22 C21 1.446(17) . ?
C22 C17 1.393(17) . ?
N2 C16 1.379(15) . ?
N2 C12 1.341(16) . ?
C32 H32 0.9400 . ?
C29 C30 1.452(16) . ?
C21 H21 0.9400 . ?
C21 C20 1.370(17) . ?
C25 H25 0.9400 . ?
C25 C24 1.370(17) . ?
C25 C26 1.390(19) . ?
O1 C34 1.207(19) . ?
C23 C24 1.379(16) . ?
C23 C28 1.375(16) . ?
C24 H24 0.9400 . ?
C16 C17 1.474(18) . ?
C16 C15 1.369(18) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 C34 1.525(18) . ?
C20 H20 0.9400 . ?
C20 C19 1.37(2) . ?
C11 C6 1.3900 . ?
C11 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 H7 0.9400 . ?
C7 C8 1.3900 . ?
C8 H8 0.9400 . ?
C8 C9 1.3900 . ?
C9 H9 0.9400 . ?
C9 C10 1.3900 . ?
C10 H10 0.9400 . ?
N6 H6A 0.8700 . ?
N6 H6B 0.8700 . ?
N6 C34 1.335(19) . ?
C28 C27 1.400(18) . ?
C30 C31 1.361(16) . ?
C12 H12 0.9400 . ?
C12 C13 1.38(2) . ?
C13 H13 0.9400 . ?
C13 C14 1.35(2) . ?
C27 H27 0.9400 . ?
C27 C26 1.39(2) . ?
C19 H19 0.9400 . ?
C19 C18 1.41(2) . ?
C26 H26 0.9400 . ?
C17 C18 1.397(17) . ?
C31 H31 0.9400 . ?
C14 H14 0.9400 . ?
C14 C15 1.36(2) . ?
C18 H18 0.9400 . ?
C15 H15 0.9400 . ?

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
N3 Ir1 N5 75.6(3) . . ?
N1 Ir1 N3 97.2(3) . . ?
N1 Ir1 N5 89.0(3) . . ?
N1 Ir1 N2 175.0(3) . . ?
C22 Ir1 N3 98.3(4) . . ?
C22 Ir1 N5 172.9(4) . . ?
C22 Ir1 N1 95.5(4) . . ?
C22 Ir1 N2 80.4(4) . . ?
N2 Ir1 N3 86.2(4) . . ?
N2 Ir1 N5 95.5(4) . . ?
C11 Ir1 N3 172.4(3) . . ?
C11 Ir1 N5 97.1(4) . . ?
C11 Ir1 N1 80.3(3) . . ?
C11 Ir1 C22 89.1(4) . . ?
C11 Ir1 N2 96.8(4) . . ?
C31 S1 C32 90.1(6) . . ?
F6 P1 F5 79.3(13) . . ?
F2 P1 F6 92(2) . . ?
F2 P1 F4 96(2) . . ?
F2 P1 F5 171(2) . . ?
F1 P1 F6 87.0(15) . . ?
F1 P1 F2 88.1(18) . . ?
F1 P1 F4 169.2(15) . . ?
F1 P1 F5 92.1(15) . . ?
F4 P1 F6 82.9(16) . . ?
F4 P1 F5 82.2(17) . . ?
F3 P1 F6 170(2) . . ?
F3 P1 F2 98(2) . . ?
F3 P1 F1 93.9(16) . . ?
F3 P1 F4 95.4(18) . . ?
F3 P1 F5 90.6(19) . . ?
C29 N3 Ir1 116.0(7) . . ?
C29 N3 C23 105.3(9) . . ?
C23 N3 Ir1 138.1(7) . . ?
C32 N5 Ir1 131.3(9) . . ?
C32 N5 C30 112.0(10) . . ?
C30 N5 Ir1 116.6(7) . . ?
C1 N1 Ir1 124.0(4) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Ir1 116.0(4) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C6 111.3(6) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 128.7(6) . . ?
C29 N4 C33 128.1(10) . . ?
C29 N4 C28 105.1(9) . . ?
C28 N4 C33 126.5(10) . . ?
C21 C22 Ir1 126.9(9) . . ?
C17 C22 Ir1 114.3(9) . . ?
C17 C22 C21 118.8(11) . . ?
C16 N2 Ir1 115.3(8) . . ?
C12 N2 Ir1 126.1(9) . . ?
C12 N2 C16 118.3(11) . . ?
S1 C32 H32 123.2 . . ?
N5 C32 S1 113.7(11) . . ?
N5 C32 H32 123.2 . . ?
N3 C29 C30 118.4(10) . . ?
N4 C29 N3 113.1(10) . . ?
N4 C29 C30 128.5(10) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 C22 118.9(13) . . ?
C20 C21 H21 120.5 . . ?
C24 C25 H25 119.4 . . ?
C24 C25 C26 121.3(13) . . ?
C26 C25 H25 119.4 . . ?
C24 C23 N3 130.9(11) . . ?
C28 C23 N3 108.1(10) . . ?
C28 C23 C24 121.0(11) . . ?
C25 C24 C23 117.9(12) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
N2 C16 C17 112.3(10) . . ?
C15 C16 N2 118.9(12) . . ?
C15 C16 C17 128.4(12) . . ?
N4 C33 H33A 109.8 . . ?
N4 C33 H33B 109.8 . . ?
N4 C33 C34 109.3(11) . . ?
H33A C33 H33B 108.3 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C21 C20 H20 118.5 . . ?
C21 C20 C19 123.0(14) . . ?
C19 C20 H20 118.5 . . ?
C6 C11 Ir1 113.7(5) . . ?
C6 C11 C10 120.0 . . ?
C10 C11 Ir1 126.2(5) . . ?
C11 C6 C5 118.7(7) . . ?
C7 C6 C5 121.3(7) . . ?
C7 C6 C11 120.0 . . ?
C6 C7 H7 120.0 . . ?
C6 C7 C8 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C34 N6 H6A 120.0 . . ?
C34 N6 H6B 120.0 . . ?
N4 C28 C27 129.2(11) . . ?
C23 C28 N4 108.4(10) . . ?
C23 C28 C27 122.3(12) . . ?
N5 C30 C29 113.0(9) . . ?
C31 C30 N5 112.6(11) . . ?
C31 C30 C29 134.4(11) . . ?
N2 C12 H12 118.6 . . ?
N2 C12 C13 122.7(14) . . ?
C13 C12 H12 118.6 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.2(15) . . ?
C14 C13 H13 120.4 . . ?
C28 C27 H27 122.2 . . ?
C26 C27 C28 115.6(12) . . ?
C26 C27 H27 122.2 . . ?
C20 C19 H19 121.0 . . ?
C20 C19 C18 118.1(12) . . ?
C18 C19 H19 121.0 . . ?
C25 C26 C27 121.9(12) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C22 C17 C16 116.4(10) . . ?
C22 C17 C18 119.7(13) . . ?
C18 C17 C16 123.7(12) . . ?
S1 C31 H31 124.2 . . ?
C30 C31 S1 111.6(10) . . ?
C30 C31 H31 124.2 . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(15) . . ?
C15 C14 H14 120.8 . . ?
C19 C18 H18 119.4 . . ?
C17 C18 C19 121.3(14) . . ?
C17 C18 H18 119.4 . . ?
C16 C15 H15 118.8 . . ?
C14 C15 C16 122.4(14) . . ?
C14 C15 H15 118.8 . . ?
O1 C34 C33 122.2(14) . . ?
O1 C34 N6 122.5(14) . . ?
N6 C34 C33 115.3(15) . . ?

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 N3 C29 N4 173.2(7) . . . . ?
Ir1 N3 C29 C30 -6.7(12) . . . . ?
Ir1 N3 C23 C24 10.5(19) . . . . ?
Ir1 N3 C23 C28 -171.0(8) . . . . ?
Ir1 N5 C32 S1 -178.0(5) . . . . ?
Ir1 N5 C30 C29 -0.3(11) . . . . ?
Ir1 N5 C30 C31 178.8(8) . . . . ?
Ir1 N1 C1 C2 -179.1(6) . . . . ?
Ir1 N1 C5 C4 179.2(5) . . . . ?
Ir1 N1 C5 C6 -0.6(7) . . . . ?
Ir1 C22 C21 C20 178.1(9) . . . . ?
Ir1 C22 C17 C16 -0.5(16) . . . . ?
Ir1 C22 C17 C18 -175.4(11) . . . . ?
Ir1 N2 C16 C17 -13.0(12) . . . . ?
Ir1 N2 C16 C15 172.9(9) . . . . ?
Ir1 N2 C12 C13 -171.9(11) . . . . ?
Ir1 C11 C6 C5 1.8(7) . . . . ?
Ir1 C11 C6 C7 -177.3(6) . . . . ?
Ir1 C11 C10 C9 176.9(6) . . . . ?
N3 C29 C30 N5 4.6(13) . . . . ?
N3 C29 C30 C31 -174.3(12) . . . . ?
N3 C23 C24 C25 180.0(11) . . . . ?
N3 C23 C28 N4 0.8(12) . . . . ?
N3 C23 C28 C27 179.7(10) . . . . ?
N5 C30 C31 S1 -1.0(13) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N1 C5 C6 C11 -0.7(8) . . . . ?
N1 C5 C6 C7 178.3(5) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C6 -179.8(7) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C5 C6 179.8(9) . . . . ?
C4 C5 C6 C11 179.5(5) . . . . ?
C4 C5 C6 C7 -1.5(9) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C6 C7 C8 -179.0(8) . . . . ?
N4 C29 C30 N5 -175.3(10) . . . . ?
N4 C29 C30 C31 6(2) . . . . ?
N4 C33 C34 O1 -18(2) . . . . ?
N4 C33 C34 N6 165.8(14) . . . . ?
N4 C28 C27 C26 -179.9(11) . . . . ?
C22 C21 C20 C19 0(2) . . . . ?
C22 C17 C18 C19 -6(2) . . . . ?
N2 C16 C17 C22 8.9(17) . . . . ?
N2 C16 C17 C18 -176.5(13) . . . . ?
N2 C16 C15 C14 -2(2) . . . . ?
N2 C12 C13 C14 1(2) . . . . ?
C32 S1 C31 C30 0.4(10) . . . . ?
C32 N5 C30 C29 -177.7(10) . . . . ?
C32 N5 C30 C31 1.4(14) . . . . ?
C29 N3 C23 C24 -179.2(11) . . . . ?
C29 N3 C23 C28 -0.7(11) . . . . ?
C29 N4 C33 C34 -88.0(15) . . . . ?
C29 N4 C28 C23 -0.5(11) . . . . ?
C29 N4 C28 C27 -179.3(11) . . . . ?
C29 C30 C31 S1 177.8(10) . . . . ?
C21 C22 C17 C16 179.3(11) . . . . ?
C21 C22 C17 C18 4(2) . . . . ?
C21 C20 C19 C18 -1(2) . . . . ?
C23 N3 C29 N4 0.4(12) . . . . ?
C23 N3 C29 C30 -179.5(9) . . . . ?
C23 C28 C27 C26 1.5(18) . . . . ?
C24 C25 C26 C27 2(2) . . . . ?
C24 C23 C28 N4 179.5(10) . . . . ?
C24 C23 C28 C27 -1.6(17) . . . . ?
C16 N2 C12 C13 0.3(19) . . . . ?
C16 C17 C18 C19 179.7(13) . . . . ?
C33 N4 C29 N3 174.1(10) . . . . ?
C33 N4 C29 C30 -6.0(18) . . . . ?
C33 N4 C28 C23 -174.7(10) . . . . ?
C33 N4 C28 C27 6.5(19) . . . . ?
C20 C19 C18 C17 4(2) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C10 C11 C6 C5 179.1(8) . . . . ?
C10 C11 C6 C7 0.0 . . . . ?
C28 N4 C29 N3 0.1(12) . . . . ?
C28 N4 C29 C30 180.0(10) . . . . ?
C28 N4 C33 C34 84.8(14) . . . . ?
C28 C23 C24 C25 1.6(17) . . . . ?
C28 C27 C26 C25 -1.4(19) . . . . ?
C30 N5 C32 S1 -1.1(13) . . . . ?
C12 N2 C16 C17 173.9(11) . . . . ?
C12 N2 C16 C15 -0.2(17) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C13 C14 C15 C16 4(2) . . . . ?
C26 C25 C24 C23 -1.6(18) . . . . ?
C17 C22 C21 C20 -1.6(18) . . . . ?
C17 C16 C15 C14 -174.8(14) . . . . ?
C31 S1 C32 N5 0.5(10) . . . . ?
C15 C16 C17 C22 -177.7(13) . . . . ?
C15 C16 C17 C18 -3(2) . . . . ?

_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 0.000 0.413 0.750 113.9 44.7 ?
2 0.000 0.587 0.250 113.9 44.6 ?
3 0.250 0.250 0.500 11.0 2.8 ?
4 0.250 0.750 0.000 11.0 2.8 ?
5 0.500 0.087 0.250 113.9 44.6 ?
6 0.500 0.913 0.750 113.9 44.7 ?
7 0.750 0.250 0.000 11.0 2.8 ?
8 0.750 0.750 0.500 11.0 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_2a[PF6]
_database_code_depnum_ccdc_archive 'CCDC 2108904'
loop_
_audit_author_name
_audit_author_address
'Ana Maria Rodriguez'
;Universidad de Castilla la Mancha
Spain
;
_audit_update_record             
;
2021-09-09 deposited with the CCDC.	2021-10-12 downloaded from the CCDC.
;


_audit_creation_date             2021-07-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 Ir N6 O, F6 P'
_chemical_formula_sum            'C36 H28 F6 Ir N6 O P'
_chemical_formula_weight         897.81
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   8.7979(12)
_cell_length_b                   38.644(6)
_cell_length_c                   10.9895(16)
_cell_angle_alpha                90
_cell_angle_beta                 102.083(4)
_cell_angle_gamma                90
_cell_volume                     3653.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      22.72
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.753
_exptl_absorpt_coefficient_mu    3.766
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.3508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            64491
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        24.808
_diffrn_reflns_theta_max         24.808
_diffrn_reflns_theta_min         2.367
_diffrn_ambient_temperature      180.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5156
_reflns_number_total             6239
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 

 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-1997  (Sheldrick, 2008)'
_refine_diff_density_max         3.907
_refine_diff_density_min         -4.309
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.217
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1040
_refine_ls_R_factor_gt           0.0882
_refine_ls_restrained_S_all      1.217
_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)+78.6465P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.1866
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 H30-H34A
 1.95 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C30(H30), C31(H31), C32(H32), C33(H33),
 C15(H15), C14(H14), C13(H13), C12(H12), C7(H7), C8(H8), C9(H9), C10(H10),
 C24(H24), C25(H25), C26(H26), C36(H36), C21(H21), C20(H20), C19(H19), C18(H18)
3.c Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N5(C29,C30,C31,C32,C33), N2(C16,C15,C14,C13,C12), C11(C6,
 C7,C8,C9,C10), C23(C24,C25,C26,C36,C27), C22(C21,C20,C19,C18,C17)
3.d X=CH2 refined with riding coordinates:
 N6(H6A,H6B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.65275(7) 0.66026(2) 0.38201(5) 0.0465(2) Uani 1 1 d . . . . .
P1 P 0.3819(6) 0.57315(13) -0.0678(4) 0.0686(13) Uani 1 1 d . . . . .
N3 N 0.5815(13) 0.6089(3) 0.3333(10) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.5449(9) 0.6836(2) 0.2217(6) 0.041(3) Uani 1 1 d G . . . .
C1 C 0.4472(11) 0.66647(18) 0.1246(8) 0.060(4) Uani 1 1 d G . . . .
H1 H 0.426904 0.642476 0.131466 0.072 Uiso 1 1 calc R U . . .
C2 C 0.3790(12) 0.6844(3) 0.0174(7) 0.067(5) Uani 1 1 d G . . . .
H2 H 0.312230 0.672718 -0.048907 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4087(12) 0.7195(3) 0.0074(7) 0.073(5) Uani 1 1 d G . . . .
H3 H 0.362109 0.731807 -0.065857 0.088 Uiso 1 1 calc R U . . .
C4 C 0.5064(12) 0.73667(18) 0.1044(9) 0.060(4) Uani 1 1 d G . . . .
H4 H 0.526662 0.760655 0.097567 0.072 Uiso 1 1 calc R U . . .
C5 C 0.5745(10) 0.7187(2) 0.2116(7) 0.050(4) Uani 1 1 d G . . . .
N5 N 0.8216(10) 0.6410(2) 0.2811(8) 0.057(3) Uani 1 1 d G . . . .
C29 C 0.8084(10) 0.6065(2) 0.2448(9) 0.055(4) Uani 1 1 d G . . . .
C30 C 0.9110(13) 0.5925(2) 0.1775(10) 0.071(5) Uani 1 1 d G . . . .
H30 H 0.902034 0.568949 0.152750 0.086 Uiso 1 1 calc DR U . . .
C31 C 1.0268(11) 0.6131(3) 0.1465(10) 0.087(6) Uani 1 1 d G . . . .
H31 H 1.096979 0.603589 0.100495 0.105 Uiso 1 1 calc R U . . .
C32 C 1.0400(11) 0.6476(3) 0.1827(10) 0.078(5) Uani 1 1 d G . . . .
H32 H 1.119139 0.661698 0.161524 0.093 Uiso 1 1 calc R U . . .
C33 C 0.9374(12) 0.6616(2) 0.2500(10) 0.066(4) Uani 1 1 d G . . . .
H33 H 0.946355 0.685167 0.274808 0.079 Uiso 1 1 calc R U . . .
O1 O 0.8860(14) 0.5355(3) 0.4357(11) 0.076(4) Uani 1 1 d . . . . .
N6 N 0.9084(17) 0.4855(4) 0.3362(14) 0.082(5) Uani 1 1 d . . . . .
H6A H 0.982513 0.477575 0.396183 0.098 Uiso 1 1 calc R U . . .
H6B H 0.874927 0.472930 0.269174 0.098 Uiso 1 1 calc R U . . .
N4 N 0.6343(16) 0.5560(3) 0.2710(12) 0.060(3) Uani 1 1 d . . . . .
N2 N 0.7547(11) 0.6412(2) 0.5515(7) 0.051(3) Uani 1 1 d G . . . .
C16 C 0.6688(11) 0.6433(3) 0.6440(9) 0.069(5) Uani 1 1 d G . . . .
C15 C 0.7290(17) 0.6300(4) 0.7617(8) 0.098(7) Uani 1 1 d G . . . .
H15 H 0.670291 0.631389 0.824924 0.118 Uiso 1 1 calc R U . . .
C14 C 0.8752(18) 0.6147(4) 0.7870(9) 0.133(11) Uani 1 1 d G . . . .
H14 H 0.916385 0.605601 0.867504 0.159 Uiso 1 1 calc R U . . .
C13 C 0.9611(13) 0.6126(4) 0.6946(12) 0.109(8) Uani 1 1 d G . . . .
H13 H 1.061053 0.602176 0.711838 0.131 Uiso 1 1 calc R U . . .
C12 C 0.9009(12) 0.6259(3) 0.5768(10) 0.086(6) Uani 1 1 d G . . . .
H12 H 0.959631 0.624538 0.513590 0.104 Uiso 1 1 calc R U . . .
F2 F 0.2135(15) 0.5567(4) -0.1081(12) 0.121(5) Uani 1 1 d . . . . .
C28 C 0.6794(15) 0.5901(4) 0.2814(13) 0.046(3) Uani 1 1 d . . . . .
C35 C 0.8476(18) 0.5161(4) 0.3466(14) 0.056(4) Uani 1 1 d . . . . .
F6 F 0.3526(16) 0.5816(4) 0.0633(10) 0.116(4) Uani 1 1 d . . . . .
C11 C 0.7376(11) 0.70907(19) 0.4144(8) 0.044(3) Uani 1 1 d G . . . .
C6 C 0.6821(11) 0.7320(2) 0.3178(7) 0.055(4) Uani 1 1 d G . . . .
C7 C 0.7305(13) 0.7663(2) 0.3269(9) 0.070(5) Uani 1 1 d G . . . .
H7 H 0.692566 0.781981 0.260914 0.084 Uiso 1 1 calc R U . . .
C8 C 0.8343(14) 0.7777(2) 0.4325(11) 0.081(6) Uani 1 1 d G . . . .
H8 H 0.867377 0.801159 0.438748 0.097 Uiso 1 1 calc R U . . .
C9 C 0.8898(12) 0.7548(3) 0.5291(9) 0.072(5) Uani 1 1 d G . . . .
H9 H 0.960762 0.762563 0.601282 0.086 Uiso 1 1 calc R U . . .
C10 C 0.8414(11) 0.7205(3) 0.5200(7) 0.061(4) Uani 1 1 d G . . . .
H10 H 0.879337 0.704789 0.585983 0.073 Uiso 1 1 calc R U . . .
F4 F 0.5466(17) 0.5904(5) -0.0288(13) 0.149(6) Uani 1 1 d . . . . .
F3 F 0.307(2) 0.6087(4) -0.1124(15) 0.173(8) Uani 1 1 d . . . . .
C23 C 0.4750(11) 0.5865(2) 0.3600(9) 0.052(4) Uani 1 1 d G . . . .
C24 C 0.3477(12) 0.5919(3) 0.4143(10) 0.063(4) Uani 1 1 d G . . . .
H24 H 0.323557 0.614543 0.437862 0.076 Uiso 1 1 calc R U . . .
C25 C 0.2559(12) 0.5640(4) 0.4342(12) 0.087(6) Uani 1 1 d G . . . .
H25 H 0.168886 0.567683 0.471316 0.105 Uiso 1 1 calc R U . . .
C26 C 0.2912(16) 0.5309(3) 0.3998(13) 0.111(8) Uani 1 1 d G . . . .
H26 H 0.228453 0.511851 0.413333 0.133 Uiso 1 1 calc R U . . .
C36 C 0.4185(18) 0.5255(2) 0.3454(12) 0.098(8) Uani 1 1 d G . . . .
H36 H 0.442691 0.502879 0.321895 0.118 Uiso 1 1 calc R U . . .
C27 C 0.5104(13) 0.5534(3) 0.3256(10) 0.068(5) Uani 1 1 d G . . . .
F5 F 0.409(3) 0.5647(6) -0.1966(13) 0.202(9) Uani 1 1 d . . . . .
F1 F 0.4492(19) 0.5373(3) -0.0183(16) 0.148(6) Uani 1 1 d . . . . .
C34 C 0.7177(19) 0.5259(4) 0.2373(15) 0.073(5) Uani 1 1 d . . . . .
H34A H 0.761838 0.531391 0.163771 0.088 Uiso 1 1 calc DR U . . .
H34B H 0.645052 0.506212 0.215736 0.088 Uiso 1 1 calc R U . . .
C22 C 0.4900(10) 0.6730(3) 0.4787(8) 0.048(3) Uani 1 1 d G . . . .
C21 C 0.3497(11) 0.6896(3) 0.4331(8) 0.058(4) Uani 1 1 d G . . . .
H21 H 0.326131 0.697821 0.349753 0.070 Uiso 1 1 calc R U . . .
C20 C 0.2438(10) 0.6943(3) 0.5094(12) 0.087(6) Uani 1 1 d G . . . .
H20 H 0.147866 0.705751 0.478267 0.104 Uiso 1 1 calc R U . . .
C19 C 0.2782(13) 0.6824(4) 0.6314(11) 0.095(7) Uani 1 1 d G . . . .
H19 H 0.205843 0.685597 0.683576 0.113 Uiso 1 1 calc R U . . .
C18 C 0.4185(15) 0.6657(3) 0.6770(7) 0.089(7) Uani 1 1 d G . . . .
H18 H 0.442085 0.657513 0.760373 0.107 Uiso 1 1 calc R U . . .
C17 C 0.5244(11) 0.6610(3) 0.6007(8) 0.061(4) Uani 1 1 d G . . . .


_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 N3 2.115(12) . ?
Ir1 N1 2.030(6) . ?
Ir1 N5 2.163(7) . ?
Ir1 N2 2.028(7) . ?
Ir1 C11 2.032(7) . ?
Ir1 C22 2.014(7) . ?
P1 F2 1.588(12) . ?
P1 F6 1.551(12) . ?
P1 F4 1.571(13) . ?
P1 F3 1.558(14) . ?
P1 F5 1.520(14) . ?
P1 F1 1.559(14) . ?
N3 C28 1.343(18) . ?
N3 C23 1.351(14) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 C6 1.435(9) . ?
N5 C29 1.3900 . ?
N5 C33 1.3900 . ?
C29 C30 1.3900 . ?
C29 C28 1.429(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C31 C32 1.3900 . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
O1 C35 1.223(17) . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6 C35 1.313(19) . ?
N4 C28 1.373(19) . ?
N4 C27 1.353(17) . ?
N4 C34 1.46(2) . ?
N2 C16 1.3900 . ?
N2 C12 1.3900 . ?
C16 C15 1.3900 . ?
C16 C17 1.433(13) . ?
C15 H15 0.9500 . ?
C15 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C12 1.3900 . ?
C12 H12 0.9500 . ?
C35 C34 1.52(2) . ?
C11 C6 1.3900 . ?
C11 C10 1.3900 . ?
C6 C7 1.3900 . ?
C7 H7 0.9500 . ?
C7 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C23 C24 1.3900 . ?
C23 C27 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
C26 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C27 1.3900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C22 C21 1.3900 . ?
C22 C17 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?

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
N3 Ir1 N5 75.3(4) . . ?
N1 Ir1 N3 97.9(4) . . ?
N1 Ir1 N5 87.4(3) . . ?
N1 Ir1 C11 80.0(3) . . ?
N2 Ir1 N3 86.7(4) . . ?
N2 Ir1 N1 174.1(4) . . ?
N2 Ir1 N5 97.3(4) . . ?
N2 Ir1 C11 95.7(4) . . ?
C11 Ir1 N3 173.3(4) . . ?
C11 Ir1 N5 98.2(4) . . ?
C22 Ir1 N3 99.0(4) . . ?
C22 Ir1 N1 95.5(4) . . ?
C22 Ir1 N5 174.0(4) . . ?
C22 Ir1 N2 80.2(4) . . ?
C22 Ir1 C11 87.5(4) . . ?
F6 P1 F2 90.9(8) . . ?
F6 P1 F4 88.9(8) . . ?
F6 P1 F3 88.0(9) . . ?
F6 P1 F1 89.3(9) . . ?
F4 P1 F2 178.4(10) . . ?
F3 P1 F2 87.5(9) . . ?
F3 P1 F4 90.9(10) . . ?
F5 P1 F2 88.5(9) . . ?
F5 P1 F6 179.5(11) . . ?
F5 P1 F4 91.7(10) . . ?
F5 P1 F3 92.0(12) . . ?
F5 P1 F1 90.7(11) . . ?
F1 P1 F2 90.4(8) . . ?
F1 P1 F4 91.2(10) . . ?
F1 P1 F3 176.6(11) . . ?
C28 N3 Ir1 115.7(10) . . ?
C28 N3 C23 106.3(11) . . ?
C23 N3 Ir1 136.7(9) . . ?
C1 N1 Ir1 123.8(4) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Ir1 116.2(4) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 N1 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C6 112.8(7) . . ?
C4 C5 N1 120.0 . . ?
C4 C5 C6 127.2(7) . . ?
C29 N5 Ir1 116.9(5) . . ?
C29 N5 C33 120.0 . . ?
C33 N5 Ir1 123.1(5) . . ?
N5 C29 C30 120.0 . . ?
N5 C29 C28 111.6(9) . . ?
C30 C29 C28 128.3(9) . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C33 C32 H32 120.0 . . ?
N5 C33 H33 120.0 . . ?
C32 C33 N5 120.0 . . ?
C32 C33 H33 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C35 N6 H6A 120.0 . . ?
C35 N6 H6B 120.0 . . ?
C28 N4 C34 129.2(14) . . ?
C27 N4 C28 106.3(12) . . ?
C27 N4 C34 123.0(13) . . ?
C16 N2 Ir1 116.6(6) . . ?
C16 N2 C12 120.0 . . ?
C12 N2 Ir1 123.4(6) . . ?
N2 C16 C17 111.4(8) . . ?
C15 C16 N2 120.0 . . ?
C15 C16 C17 128.6(8) . . ?
C16 C15 H15 120.0 . . ?
C16 C15 C14 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C14 H14 120.0 . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C12 C13 H13 120.0 . . ?
N2 C12 H12 120.0 . . ?
C13 C12 N2 120.0 . . ?
C13 C12 H12 120.0 . . ?
N3 C28 C29 119.8(12) . . ?
N3 C28 N4 110.8(13) . . ?
N4 C28 C29 129.4(13) . . ?
O1 C35 N6 124.9(15) . . ?
O1 C35 C34 121.0(14) . . ?
N6 C35 C34 114.0(14) . . ?
C6 C11 Ir1 113.6(5) . . ?
C6 C11 C10 120.0 . . ?
C10 C11 Ir1 126.4(5) . . ?
C11 C6 C5 117.3(7) . . ?
C11 C6 C7 120.0 . . ?
C7 C6 C5 122.7(7) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
N3 C23 C24 131.0(9) . . ?
N3 C23 C27 109.0(9) . . ?
C24 C23 C27 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 120.0 . . ?
C36 C26 C25 120.0 . . ?
C36 C26 H26 120.0 . . ?
C26 C36 H36 120.0 . . ?
C26 C36 C27 120.0 . . ?
C27 C36 H36 120.0 . . ?
N4 C27 C23 107.3(10) . . ?
N4 C27 C36 132.6(10) . . ?
C36 C27 C23 120.0 . . ?
N4 C34 C35 109.3(12) . . ?
N4 C34 H34A 109.8 . . ?
N4 C34 H34B 109.8 . . ?
C35 C34 H34A 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
C21 C22 Ir1 126.8(5) . . ?
C21 C22 C17 120.0 . . ?
C17 C22 Ir1 113.1(5) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C22 C17 C16 118.6(8) . . ?
C18 C17 C16 121.4(8) . . ?
C18 C17 C22 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N3 C28 C29 -9.7(15) . . . . ?
Ir1 N3 C28 N4 170.9(8) . . . . ?
Ir1 N3 C23 C24 14.4(17) . . . . ?
Ir1 N3 C23 C27 -164.5(9) . . . . ?
Ir1 N1 C1 C2 -179.4(6) . . . . ?
Ir1 N1 C5 C4 179.5(6) . . . . ?
Ir1 N1 C5 C6 1.7(8) . . . . ?
Ir1 N5 C29 C30 178.7(6) . . . . ?
Ir1 N5 C29 C28 0.9(9) . . . . ?
Ir1 N5 C33 C32 -178.7(7) . . . . ?
Ir1 N2 C16 C15 178.3(7) . . . . ?
Ir1 N2 C16 C17 -3.7(10) . . . . ?
Ir1 N2 C12 C13 -178.2(8) . . . . ?
Ir1 C11 C6 C5 0.5(9) . . . . ?
Ir1 C11 C6 C7 -179.9(7) . . . . ?
Ir1 C11 C10 C9 179.8(8) . . . . ?
Ir1 C22 C21 C20 175.2(8) . . . . ?
Ir1 C22 C17 C16 3.0(10) . . . . ?
Ir1 C22 C17 C18 -175.8(7) . . . . ?
N3 C23 C24 C25 -178.8(12) . . . . ?
N3 C23 C27 N4 -3.5(10) . . . . ?
N3 C23 C27 C36 179.0(10) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
N1 C5 C6 C11 -1.4(10) . . . . ?
N1 C5 C6 C7 178.9(6) . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 N1 C5 C6 -177.8(9) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C4 C5 C6 177.4(10) . . . . ?
C4 C5 C6 C11 -179.0(6) . . . . ?
C4 C5 C6 C7 1.3(11) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
C5 C6 C7 C8 179.6(10) . . . . ?
N5 C29 C30 C31 0.0 . . . . ?
N5 C29 C28 N3 5.7(14) . . . . ?
N5 C29 C28 N4 -174.9(12) . . . . ?
C29 N5 C33 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C29 C28 N3 -171.9(9) . . . . ?
C30 C29 C28 N4 7.5(19) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 N5 0.0 . . . . ?
C33 N5 C29 C30 0.0 . . . . ?
C33 N5 C29 C28 -177.9(9) . . . . ?
O1 C35 C34 N4 -12(2) . . . . ?
N6 C35 C34 N4 166.5(15) . . . . ?
N2 C16 C15 C14 0.0 . . . . ?
N2 C16 C17 C22 0.4(12) . . . . ?
N2 C16 C17 C18 179.2(7) . . . . ?
C16 N2 C12 C13 0.0 . . . . ?
C16 C15 C14 C13 0.0 . . . . ?
C15 C16 C17 C22 178.2(7) . . . . ?
C15 C16 C17 C18 -3.1(13) . . . . ?
C15 C14 C13 C12 0.0 . . . . ?
C14 C13 C12 N2 0.0 . . . . ?
C12 N2 C16 C15 0.0 . . . . ?
C12 N2 C16 C17 178.0(11) . . . . ?
C28 N3 C23 C24 179.9(9) . . . . ?
C28 N3 C23 C27 1.0(11) . . . . ?
C28 C29 C30 C31 177.5(11) . . . . ?
C28 N4 C27 C23 4.4(12) . . . . ?
C28 N4 C27 C36 -178.5(9) . . . . ?
C28 N4 C34 C35 74.6(19) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C6 C11 C10 C9 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C10 C11 C6 C5 -179.7(10) . . . . ?
C10 C11 C6 C7 0.0 . . . . ?
C23 N3 C28 C29 -178.7(10) . . . . ?
C23 N3 C28 N4 1.8(14) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C24 C23 C27 N4 177.5(10) . . . . ?
C24 C23 C27 C36 0.0 . . . . ?
C24 C25 C26 C36 0.0 . . . . ?
C25 C26 C36 C27 0.0 . . . . ?
C26 C36 C27 N4 -176.7(13) . . . . ?
C26 C36 C27 C23 0.0 . . . . ?
C27 N4 C28 N3 -4.0(15) . . . . ?
C27 N4 C28 C29 176.6(12) . . . . ?
C27 N4 C34 C35 -89.5(16) . . . . ?
C27 C23 C24 C25 0.0 . . . . ?
C34 N4 C28 N3 -170.1(13) . . . . ?
C34 N4 C28 C29 10(2) . . . . ?
C34 N4 C27 C23 171.7(11) . . . . ?
C34 N4 C27 C36 -11.3(19) . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C22 C17 C16 178.8(11) . . . . ?
C21 C22 C17 C18 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C20 C19 C18 C17 0.0 . . . . ?
C19 C18 C17 C16 -178.7(11) . . . . ?
C19 C18 C17 C22 0.0 . . . . ?
C17 C16 C15 C14 -177.6(13) . . . . ?
C17 C22 C21 C20 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

