# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_b_sq
_database_code_depnum_ccdc_archive 'CCDC 1814116'
_audit_update_record             
;
2017-12-31 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_date             2017-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C28 H21.5 Ir N6), F6 P'
_chemical_formula_sum            'C56 H43 F6 Ir2 N12 P'
_chemical_formula_weight         1413.39
_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'
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           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                   39.183(2)
_cell_length_b                   9.5561(5)
_cell_length_c                   17.8539(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.731(2)
_cell_angle_gamma                90
_cell_volume                     6520.8(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9652
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.474
_exptl_absorpt_coefficient_mu    4.161
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5255
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1203 before and 0.0534 after correction. The Ratio of minimum to maximum transmission is 0.7047. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0492
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            154541
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.424
_diffrn_reflns_theta_min         2.543
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5779
_reflns_number_total             8141
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.487
_refine_diff_density_min         -1.116
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     357
_refine_ls_number_reflns         8141
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.047
_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)+(0.0272P)²+75.0160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0813
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Others
 Fixed Sof: H4(0.75) H6(0.75) F3(0.75) F2(0.75) F4(0.75) F1(0.75)
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C20(H20), C7(H7), C1(H1), C28(H28), C21(H21), N4(H4), C23(H23),
 C19(H19), C27(H27), C14(H14), N6(H6), C24(H24), C8(H8), C9(H9), C4(H4A),
 C18(H18), C12(H12), C15(H15), C13(H13), C2(H2), C3(H3)
;
_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 0.35128(2) 0.50120(2) 0.78169(2) 0.01723(5) Uani 1 1 d . . . . .
P1 P 0.5000 0.07968(19) 0.7500 0.0387(5) Uani 1 2 d S T P . .
C11 C 0.31038(10) 0.5808(4) 0.7062(2) 0.0192(8) Uani 1 1 d . . . . .
N1 N 0.32123(9) 0.3254(4) 0.7575(2) 0.0197(7) Uani 1 1 d . . . . .
N5 N 0.39674(9) 0.3990(4) 0.8496(2) 0.0260(8) Uani 1 1 d . . . . .
N3 N 0.38035(9) 0.4349(4) 0.6983(2) 0.0247(8) Uani 1 1 d . . . . .
C10 C 0.30552(12) 0.7190(5) 0.6790(3) 0.0271(9) Uani 1 1 d . . . . .
H10 H 0.3226 0.7881 0.6986 0.032 Uiso 1 1 calc R . . . .
N2 N 0.37642(9) 0.6872(4) 0.8074(2) 0.0233(7) Uani 1 1 d . . . . .
C20 C 0.29291(13) 0.5498(6) 0.9610(3) 0.0330(11) Uani 1 1 d . . . . .
H20 H 0.2772 0.4972 0.9835 0.040 Uiso 1 1 calc R . . . .
C6 C 0.28388(10) 0.4832(4) 0.6758(2) 0.0183(8) Uani 1 1 d . . . . .
C7 C 0.25412(10) 0.5201(5) 0.6211(2) 0.0233(9) Uani 1 1 d . . . . .
H7 H 0.2366 0.4523 0.6022 0.028 Uiso 1 1 calc R . . . .
C16 C 0.36671(11) 0.7648(5) 0.8632(3) 0.0250(9) Uani 1 1 d . . . . .
C1 C 0.32972(11) 0.1989(4) 0.7905(3) 0.0245(9) Uani 1 1 d . . . . .
H1 H 0.3514 0.1888 0.8265 0.029 Uiso 1 1 calc R . . . .
C5 C 0.28987(11) 0.3412(4) 0.7066(2) 0.0206(8) Uani 1 1 d . . . . .
C28 C 0.41158(14) 0.3718(5) 0.9254(3) 0.0380(12) Uani 1 1 d . . . . .
H28 H 0.4020 0.3969 0.9680 0.046 Uiso 1 1 calc R . . . .
C21 C 0.30580(11) 0.4925(5) 0.9019(2) 0.0260(9) Uani 1 1 d . . . . .
H21 H 0.2982 0.4018 0.8837 0.031 Uiso 1 1 calc R . . . .
N4 N 0.42494(13) 0.3177(5) 0.6725(3) 0.0488(13) Uani 1 1 d . . . . .
H4 H 0.4444 0.2685 0.6789 0.059 Uiso 0.75 1 calc R . . . .
C22 C 0.32961(10) 0.5631(5) 0.8681(2) 0.0227(8) Uani 1 1 d . . . . .
C17 C 0.34002(11) 0.6974(5) 0.8976(3) 0.0244(9) Uani 1 1 d . . . . .
C23 C 0.37711(14) 0.4348(5) 0.6197(3) 0.0360(11) Uani 1 1 d . . . . .
H23 H 0.3588 0.4777 0.5830 0.043 Uiso 1 1 calc R . . . .
C19 C 0.30263(13) 0.6836(6) 0.9877(3) 0.0358(11) Uani 1 1 d . . . . .
H19 H 0.2930 0.7239 1.0271 0.043 Uiso 1 1 calc R . . . .
C27 C 0.44235(16) 0.3029(6) 0.9290(4) 0.0576(19) Uani 1 1 d . . . . .
H27 H 0.4579 0.2711 0.9744 0.069 Uiso 1 1 calc R . . . .
C25 C 0.40939(12) 0.3634(5) 0.7282(3) 0.0306(10) Uani 1 1 d . . . . .
C26 C 0.41884(11) 0.3477(5) 0.8093(3) 0.0300(10) Uani 1 1 d . . . . .
C14 C 0.40767(14) 0.9439(5) 0.8485(3) 0.0376(12) Uani 1 1 d . . . . .
H14 H 0.4183 1.0324 0.8622 0.045 Uiso 1 1 calc R . . . .
N6 N 0.44675(11) 0.2879(4) 0.8558(3) 0.0431(12) Uani 1 1 d . . . . .
H6 H 0.4644 0.2470 0.8417 0.052 Uiso 0.75 1 calc R . . . .
C24 C 0.40478(18) 0.3623(6) 0.6040(4) 0.0531(17) Uani 1 1 d . . . . .
H24 H 0.4092 0.3459 0.5546 0.064 Uiso 1 1 calc R . . . .
C8 C 0.25016(12) 0.6579(5) 0.5943(3) 0.0273(9) Uani 1 1 d . . . . .
H8 H 0.2301 0.6844 0.5565 0.033 Uiso 1 1 calc R . . . .
C9 C 0.27591(12) 0.7556(5) 0.6237(3) 0.0300(10) Uani 1 1 d . . . . .
H9 H 0.2733 0.8493 0.6056 0.036 Uiso 1 1 calc R . . . .
C4 C 0.26692(11) 0.2285(5) 0.6888(2) 0.0250(9) Uani 1 1 d . . . . .
H4A H 0.2451 0.2404 0.6535 0.030 Uiso 1 1 calc R . . . .
C18 C 0.32658(12) 0.7579(5) 0.9565(3) 0.0305(10) Uani 1 1 d . . . . .
H18 H 0.3338 0.8489 0.9748 0.037 Uiso 1 1 calc R . . . .
C12 C 0.40143(12) 0.7368(5) 0.7734(3) 0.0302(10) Uani 1 1 d . . . . .
H12 H 0.4082 0.6819 0.7348 0.036 Uiso 1 1 calc R . . . .
C15 C 0.38230(13) 0.8948(5) 0.8845(3) 0.0326(10) Uani 1 1 d . . . . .
H15 H 0.3755 0.9488 0.9234 0.039 Uiso 1 1 calc R . . . .
C13 C 0.41762(13) 0.8643(6) 0.7926(3) 0.0370(12) Uani 1 1 d . . . . .
H13 H 0.4352 0.8965 0.7678 0.044 Uiso 1 1 calc R . . . .
C2 C 0.30803(12) 0.0846(5) 0.7738(3) 0.0281(10) Uani 1 1 d . . . . .
H2 H 0.3149 -0.0035 0.7970 0.034 Uiso 1 1 calc R . . . .
C3 C 0.27585(12) 0.0998(5) 0.7224(3) 0.0268(9) Uani 1 1 d . . . . .
H3 H 0.2603 0.0226 0.7108 0.032 Uiso 1 1 calc R . . . .
F3 F 0.46095(17) 0.0824(8) 0.7011(5) 0.100(2) Uani 0.75 1 d . . . . .
F2 F 0.49456(17) 0.2062(8) 0.7085(4) 0.107(2) Uani 0.75 1 d . . . . .
F4 F 0.4797(2) 0.0811(9) 0.8150(6) 0.135(3) Uani 0.75 1 d . . . . .
F1 F 0.4946(2) -0.0468(9) 0.7091(5) 0.126(3) Uani 0.75 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 C11 2.003(4) . ?
Ir1 N1 2.042(3) . ?
Ir1 N5 2.156(4) . ?
Ir1 N3 2.159(4) . ?
Ir1 N2 2.035(4) . ?
Ir1 C22 2.006(4) . ?
P1 F3 1.585(7) 2_656 ?
P1 F3 1.586(7) . ?
P1 F2 1.409(8) . ?
P1 F2 1.409(8) 2_656 ?
P1 F4 1.545(8) . ?
P1 F4 1.545(8) 2_656 ?
P1 F1 1.404(9) . ?
P1 F1 1.404(9) 2_656 ?
C11 C10 1.405(6) . ?
C11 C6 1.412(6) . ?
N1 C1 1.354(5) . ?
N1 C5 1.366(5) . ?
N5 C28 1.374(6) . ?
N5 C26 1.335(6) . ?
N3 C23 1.381(6) . ?
N3 C25 1.334(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.393(6) . ?
N2 C16 1.362(6) . ?
N2 C12 1.347(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(6) . ?
C20 C19 1.388(7) . ?
C6 C7 1.391(5) . ?
C6 C5 1.464(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.398(6) . ?
C16 C17 1.472(6) . ?
C16 C15 1.399(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(6) . ?
C5 C4 1.394(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.363(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(6) . ?
N4 H4 0.8800 . ?
N4 C25 1.349(6) . ?
N4 C24 1.369(8) . ?
C22 C17 1.414(6) . ?
C17 C18 1.400(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.367(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(7) . ?
C27 H27 0.9500 . ?
C27 N6 1.363(9) . ?
C25 C26 1.422(7) . ?
C26 N6 1.345(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(7) . ?
C14 C13 1.377(8) . ?
N6 H6 0.8800 . ?
C24 H24 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.389(7) . ?
C9 H9 0.9500 . ?
C4 H4A 0.9500 . ?
C4 C3 1.380(6) . ?
C18 H18 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.382(7) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.394(6) . ?
C3 H3 0.9500 . ?
F3 F2 1.753(10) . ?
F2 F2 1.448(15) 2_656 ?
F2 F4 1.676(11) 2_656 ?
F4 F2 1.676(11) 2_656 ?
F4 F1 1.700(12) 2_656 ?
F1 F4 1.700(12) 2_656 ?
F1 F1 1.428(18) 2_656 ?

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
C11 Ir1 N1 80.31(15) . . ?
C11 Ir1 N5 171.99(15) . . ?
C11 Ir1 N3 96.49(15) . . ?
C11 Ir1 N2 95.50(15) . . ?
C11 Ir1 C22 89.65(16) . . ?
N1 Ir1 N5 96.46(13) . . ?
N1 Ir1 N3 88.85(13) . . ?
N5 Ir1 N3 76.04(15) . . ?
N2 Ir1 N1 173.75(13) . . ?
N2 Ir1 N5 88.28(14) . . ?
N2 Ir1 N3 96.26(14) . . ?
C22 Ir1 N1 94.77(16) . . ?
C22 Ir1 N5 97.95(16) . . ?
C22 Ir1 N3 173.33(15) . . ?
C22 Ir1 N2 80.51(16) . . ?
F3 P1 F3 178.1(6) 2_656 . ?
F2 P1 F3 71.4(4) 2_656 2_656 ?
F2 P1 F3 106.9(4) . 2_656 ?
F2 P1 F3 106.9(4) 2_656 . ?
F2 P1 F3 71.4(4) . . ?
F2 P1 F2 61.8(6) . 2_656 ?
F2 P1 F4 69.0(4) 2_656 . ?
F2 P1 F4 69.0(4) . 2_656 ?
F2 P1 F4 110.1(5) . . ?
F2 P1 F4 110.1(5) 2_656 2_656 ?
F4 P1 F3 100.4(5) . 2_656 ?
F4 P1 F3 79.5(5) . . ?
F4 P1 F3 100.5(5) 2_656 . ?
F4 P1 F3 79.5(5) 2_656 2_656 ?
F4 P1 F4 179.0(7) . 2_656 ?
F1 P1 F3 108.5(5) 2_656 . ?
F1 P1 F3 108.5(5) . 2_656 ?
F1 P1 F3 73.2(5) 2_656 2_656 ?
F1 P1 F3 73.2(5) . . ?
F1 P1 F2 118.5(5) 2_656 2_656 ?
F1 P1 F2 118.5(5) . . ?
F1 P1 F2 179.6(6) . 2_656 ?
F1 P1 F2 179.6(6) 2_656 . ?
F1 P1 F4 110.7(5) . . ?
F1 P1 F4 70.2(5) 2_656 . ?
F1 P1 F4 110.7(5) 2_656 2_656 ?
F1 P1 F4 70.2(5) . 2_656 ?
F1 P1 F1 61.2(7) 2_656 . ?
C10 C11 Ir1 128.1(3) . . ?
C10 C11 C6 117.1(4) . . ?
C6 C11 Ir1 114.8(3) . . ?
C1 N1 Ir1 124.6(3) . . ?
C1 N1 C5 119.1(4) . . ?
C5 N1 Ir1 116.2(3) . . ?
C28 N5 Ir1 139.2(4) . . ?
C26 N5 Ir1 114.6(3) . . ?
C26 N5 C28 106.1(4) . . ?
C23 N3 Ir1 139.1(3) . . ?
C25 N3 Ir1 114.1(3) . . ?
C25 N3 C23 106.6(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 C11 120.6(4) . . ?
C9 C10 H10 119.7 . . ?
C16 N2 Ir1 116.2(3) . . ?
C12 N2 Ir1 124.7(3) . . ?
C12 N2 C16 119.1(4) . . ?
C21 C20 H20 119.7 . . ?
C21 C20 C19 120.7(5) . . ?
C19 C20 H20 119.7 . . ?
C11 C6 C5 115.1(4) . . ?
C7 C6 C11 122.2(4) . . ?
C7 C6 C5 122.6(4) . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.5(4) . . ?
C8 C7 H7 120.3 . . ?
N2 C16 C17 113.9(4) . . ?
N2 C16 C15 120.5(4) . . ?
C15 C16 C17 125.6(4) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(4) . . ?
C2 C1 H1 118.9 . . ?
N1 C5 C6 113.5(4) . . ?
N1 C5 C4 120.5(4) . . ?
C4 C5 C6 126.0(4) . . ?
N5 C28 H28 125.8 . . ?
C27 C28 N5 108.4(5) . . ?
C27 C28 H28 125.8 . . ?
C20 C21 H21 118.9 . . ?
C20 C21 C22 122.2(5) . . ?
C22 C21 H21 118.9 . . ?
C25 N4 H4 126.5 . . ?
C25 N4 C24 107.0(4) . . ?
C24 N4 H4 126.5 . . ?
C21 C22 Ir1 128.9(3) . . ?
C21 C22 C17 116.4(4) . . ?
C17 C22 Ir1 114.7(3) . . ?
C22 C17 C16 114.5(4) . . ?
C18 C17 C16 123.5(4) . . ?
C18 C17 C22 122.0(4) . . ?
N3 C23 H23 126.0 . . ?
C24 C23 N3 108.0(5) . . ?
C24 C23 H23 126.0 . . ?
C20 C19 H19 120.3 . . ?
C20 C19 C18 119.4(5) . . ?
C18 C19 H19 120.3 . . ?
C28 C27 H27 126.2 . . ?
C28 C27 N6 107.6(5) . . ?
N6 C27 H27 126.2 . . ?
N3 C25 N4 110.8(5) . . ?
N3 C25 C26 118.0(4) . . ?
N4 C25 C26 131.2(5) . . ?
N5 C26 C25 117.1(4) . . ?
N5 C26 N6 111.0(5) . . ?
N6 C26 C25 131.8(5) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(5) . . ?
C27 N6 H6 126.6 . . ?
C26 N6 C27 106.8(5) . . ?
C26 N6 H6 126.6 . . ?
N4 C24 H24 126.2 . . ?
C23 C24 N4 107.6(5) . . ?
C23 C24 H24 126.2 . . ?
C7 C8 H8 120.4 . . ?
C9 C8 C7 119.1(4) . . ?
C9 C8 H8 120.4 . . ?
C10 C9 H9 119.3 . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9 119.3 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4A 120.0 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
N2 C12 H12 118.7 . . ?
N2 C12 C13 122.6(5) . . ?
C13 C12 H12 118.7 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.4(5) . . ?
C14 C15 H15 120.3 . . ?
C14 C13 C12 118.6(5) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C1 C2 H2 120.5 . . ?
C1 C2 C3 119.1(4) . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
P1 F3 F2 49.6(3) . . ?
P1 F2 F3 59.0(4) . . ?
P1 F2 F2 59.1(3) . 2_656 ?
P1 F2 F4 59.4(4) . 2_656 ?
F2 F2 F3 97.1(6) 2_656 . ?
F2 F2 F4 101.4(6) 2_656 2_656 ?
F4 F2 F3 89.1(5) 2_656 . ?
P1 F4 F2 51.7(4) . 2_656 ?
P1 F4 F1 51.0(4) . 2_656 ?
F2 F4 F1 91.4(6) 2_656 2_656 ?
P1 F1 F4 58.8(5) . 2_656 ?
P1 F1 F1 59.4(4) . 2_656 ?
F1 F1 F4 101.4(7) 2_656 2_656 ?

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 C11 C10 C9 177.3(3) . . . . ?
Ir1 C11 C6 C7 -178.3(3) . . . . ?
Ir1 C11 C6 C5 2.4(4) . . . . ?
Ir1 N1 C1 C2 178.0(3) . . . . ?
Ir1 N1 C5 C6 2.1(4) . . . . ?
Ir1 N1 C5 C4 -177.4(3) . . . . ?
Ir1 N5 C28 C27 -178.1(4) . . . . ?
Ir1 N5 C26 C25 -1.5(5) . . . . ?
Ir1 N5 C26 N6 178.9(3) . . . . ?
Ir1 N3 C23 C24 -174.4(4) . . . . ?
Ir1 N3 C25 N4 176.0(3) . . . . ?
Ir1 N3 C25 C26 -4.1(5) . . . . ?
Ir1 N2 C16 C17 1.9(5) . . . . ?
Ir1 N2 C16 C15 -179.5(3) . . . . ?
Ir1 N2 C12 C13 179.6(4) . . . . ?
Ir1 C22 C17 C16 -3.8(5) . . . . ?
Ir1 C22 C17 C18 178.2(3) . . . . ?
P1 F3 F2 F2 -47.2(4) . . . 2_656 ?
P1 F3 F2 F4 54.2(4) . . . 2_656 ?
C11 C10 C9 C8 0.7(7) . . . . ?
C11 C6 C7 C8 0.7(6) . . . . ?
C11 C6 C5 N1 -2.9(5) . . . . ?
C11 C6 C5 C4 176.5(4) . . . . ?
N1 C1 C2 C3 -1.4(7) . . . . ?
N1 C5 C4 C3 -0.3(6) . . . . ?
N5 C28 C27 N6 0.4(6) . . . . ?
N5 C26 N6 C27 -0.5(6) . . . . ?
N3 C23 C24 N4 0.1(6) . . . . ?
N3 C25 C26 N5 3.8(6) . . . . ?
N3 C25 C26 N6 -176.7(5) . . . . ?
C10 C11 C6 C7 0.2(6) . . . . ?
C10 C11 C6 C5 -179.2(4) . . . . ?
N2 C16 C17 C22 1.3(5) . . . . ?
N2 C16 C17 C18 179.2(4) . . . . ?
N2 C16 C15 C14 -0.1(7) . . . . ?
N2 C12 C13 C14 -0.2(8) . . . . ?
C20 C21 C22 Ir1 -179.4(4) . . . . ?
C20 C21 C22 C17 0.1(6) . . . . ?
C20 C19 C18 C17 1.1(7) . . . . ?
C6 C11 C10 C9 -0.9(6) . . . . ?
C6 C7 C8 C9 -0.9(6) . . . . ?
C6 C5 C4 C3 -179.7(4) . . . . ?
C7 C6 C5 N1 177.7(4) . . . . ?
C7 C6 C5 C4 -2.8(6) . . . . ?
C7 C8 C9 C10 0.2(7) . . . . ?
C16 N2 C12 C13 -0.4(7) . . . . ?
C16 C17 C18 C19 -177.0(4) . . . . ?
C1 N1 C5 C6 179.4(4) . . . . ?
C1 N1 C5 C4 -0.1(6) . . . . ?
C1 C2 C3 C4 1.1(7) . . . . ?
C5 N1 C1 C2 0.9(6) . . . . ?
C5 C6 C7 C8 -180.0(4) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
C28 N5 C26 C25 -179.7(4) . . . . ?
C28 N5 C26 N6 0.7(5) . . . . ?
C28 C27 N6 C26 0.1(6) . . . . ?
C21 C20 C19 C18 -2.4(8) . . . . ?
C21 C22 C17 C16 176.6(4) . . . . ?
C21 C22 C17 C18 -1.4(6) . . . . ?
N4 C25 C26 N5 -176.3(5) . . . . ?
N4 C25 C26 N6 3.2(9) . . . . ?
C22 C17 C18 C19 0.8(7) . . . . ?
C17 C16 C15 C14 178.4(5) . . . . ?
C23 N3 C25 N4 0.1(5) . . . . ?
C23 N3 C25 C26 -180.0(4) . . . . ?
C19 C20 C21 C22 1.8(7) . . . . ?
C25 N3 C23 C24 -0.2(6) . . . . ?
C25 N4 C24 C23 -0.1(7) . . . . ?
C25 C26 N6 C27 180.0(5) . . . . ?
C26 N5 C28 C27 -0.7(6) . . . . ?
C24 N4 C25 N3 0.0(6) . . . . ?
C24 N4 C25 C26 -179.9(5) . . . . ?
C12 N2 C16 C17 -178.1(4) . . . . ?
C12 N2 C16 C15 0.5(6) . . . . ?
C15 C16 C17 C22 -177.3(4) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C15 C14 C13 C12 0.7(8) . . . . ?
C13 C14 C15 C16 -0.6(8) . . . . ?
F3 P1 F2 F3 -179.1(3) 2_656 . . . ?
F3 P1 F2 F2 -57.3(6) 2_656 . . 2_656 ?
F3 P1 F2 F2 121.9(6) . . . 2_656 ?
F3 P1 F2 F4 -109.5(5) . . . 2_656 ?
F3 P1 F2 F4 71.3(5) 2_656 . . 2_656 ?
F3 P1 F4 F2 -112.8(5) . . . 2_656 ?
F3 P1 F4 F2 65.3(4) 2_656 . . 2_656 ?
F3 P1 F4 F1 114.2(5) . . . 2_656 ?
F3 P1 F4 F1 -67.7(5) 2_656 . . 2_656 ?
F3 P1 F1 F4 108.1(5) . . . 2_656 ?
F3 P1 F1 F4 -71.1(5) 2_656 . . 2_656 ?
F3 P1 F1 F1 57.8(8) 2_656 . . 2_656 ?
F3 P1 F1 F1 -123.1(8) . . . 2_656 ?
F2 P1 F3 F2 51.5(7) 2_656 . . . ?
F2 P1 F2 F3 -121.9(6) 2_656 . . . ?
F2 P1 F2 F4 128.6(7) 2_656 . . 2_656 ?
F2 P1 F4 F2 -47.2(7) . . . 2_656 ?
F2 P1 F4 F1 179.8(5) . . . 2_656 ?
F2 P1 F4 F1 -133.0(5) 2_656 . . 2_656 ?
F2 P1 F1 F4 51.0(6) . . . 2_656 ?
F2 P1 F1 F1 179.8(6) . . . 2_656 ?
F4 P1 F3 F2 115.5(5) . . . . ?
F4 P1 F3 F2 -63.4(5) 2_656 . . . ?
F4 P1 F2 F3 -70.9(5) . . . . ?
F4 P1 F2 F3 109.5(5) 2_656 . . . ?
F4 P1 F2 F2 -128.6(7) 2_656 . . 2_656 ?
F4 P1 F2 F2 51.0(7) . . . 2_656 ?
F4 P1 F2 F4 179.6(3) . . . 2_656 ?
F4 P1 F1 F4 179.6(3) . . . 2_656 ?
F4 P1 F1 F1 128.9(8) 2_656 . . 2_656 ?
F4 P1 F1 F1 -51.6(8) . . . 2_656 ?
F1 P1 F3 F2 -179.6(6) 2_656 . . . ?
F1 P1 F3 F2 -128.9(5) . . . . ?
F1 P1 F2 F3 58.0(6) . . . . ?
F1 P1 F2 F2 179.8(6) . . . 2_656 ?
F1 P1 F2 F4 -51.6(6) . . . 2_656 ?
F1 P1 F4 F2 179.8(5) . . . 2_656 ?
F1 P1 F4 F2 133.0(5) 2_656 . . 2_656 ?
F1 P1 F4 F1 46.8(8) . . . 2_656 ?
F1 P1 F1 F4 -128.9(8) 2_656 . . 2_656 ?

_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_17112906
_database_code_depnum_ccdc_archive 'CCDC 1814117'
_audit_update_record             
;
2018-01-01 deposited with the CCDC.
2019-01-29 downloaded from the CCDC.
;
_audit_creation_date             2018-01-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H23 Ir N5, F6 P'
_chemical_formula_sum            'C30 H23 F6 Ir N5 P'
_chemical_formula_weight         790.70
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONPFIr
_chemical_oxdiff_usercomment     pyimPF6
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.9356(3)
_cell_length_b                   15.8786(4)
_cell_length_c                   33.0214(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5733.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    4200
_cell_measurement_temperature    292(1)
_cell_measurement_theta_max      74.1750
_cell_measurement_theta_min      5.0520
_shelx_estimated_absorpt_T_max   0.687
_shelx_estimated_absorpt_T_min   0.581
_exptl_absorpt_coefficient_mu    10.163
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3072
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            12602
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.727
_diffrn_reflns_theta_min         4.851
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.00 -21.00   1.00    6.36    --  -38.50 -37.00-180.00   88
  2  ω     75.00 108.00   1.00    6.36    --   43.56  57.00  30.00   33
  3  ω     21.00  57.00   1.00    6.36    --   43.56  57.00  30.00   36
  4  ω     37.00 125.00   1.00   20.41    --  107.70 -30.00 -60.00   88
  5  ω     45.00 122.00   1.00   20.41    --  107.70-125.00 120.00   77
  6  ω     82.00 139.00   1.00   20.41    --  107.70  15.00-180.00   57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0558149000
_diffrn_orient_matrix_UB_12      0.0266550000
_diffrn_orient_matrix_UB_13      0.0408792000
_diffrn_orient_matrix_UB_21      -0.0006728000
_diffrn_orient_matrix_UB_22      0.0926526000
_diffrn_orient_matrix_UB_23      -0.0138437000
_diffrn_orient_matrix_UB_31      -0.1292875000
_diffrn_orient_matrix_UB_32      0.0109830000
_diffrn_orient_matrix_UB_33      0.0177443000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3868
_reflns_number_total             5617
_reflns_odcompleteness_completeness 98.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS-1997 (Sheldrick, 2008)'
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         5617
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0440
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0627P)²+10.3421P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1324
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Restrained distances
 C29-C30 \\sim C30-N4
 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C1(H1), C12(H12), C21(H21), C10(H10), C14(H14),
 C9(H9), C19(H19), C18(H18), C20(H20), N5(H5), C15(H15), C13(H13), C3(H3),
 C4(H4), C26(H26), C23(H23), C25(H25), C24(H24), C30(H30), C29(H29)
;
_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 0.73913(2) 0.24982(2) 0.63716(2) 0.03895(11) Uani 1 1 d . . . . .
P1 P 0.2716(2) 0.36606(14) 0.54340(9) 0.0824(7) Uani 1 1 d . . . . .
C11 C 0.7421(5) 0.1849(4) 0.68954(19) 0.0436(13) Uani 1 1 d . . . . .
N3 N 0.6120(5) 0.1726(3) 0.60346(16) 0.0457(12) Uani 1 1 d . . . . .
F2 F 0.1492(6) 0.3155(4) 0.54519(19) 0.122(2) Uani 1 1 d . . . . .
N2 N 0.8933(5) 0.1925(3) 0.61598(15) 0.0453(12) Uani 1 1 d . . . . .
C22 C 0.8656(5) 0.3269(4) 0.66018(18) 0.0455(13) Uani 1 1 d . . . . .
N1 N 0.5939(4) 0.3049(3) 0.66575(16) 0.0449(11) Uani 1 1 d . . . . .
C2 C 0.4276(7) 0.3999(5) 0.6706(2) 0.069(2) Uani 1 1 d . . . . .
H2 H 0.3814 0.4429 0.6591 0.083 Uiso 1 1 calc R . . . .
C7 C 0.6445(7) 0.1733(4) 0.7561(2) 0.0628(18) Uani 1 1 d . . . . .
H7 H 0.5852 0.1913 0.7743 0.075 Uiso 1 1 calc R . . . .
C17 C 0.9876(6) 0.3035(4) 0.6523(2) 0.0509(15) Uani 1 1 d . . . . .
C5 C 0.5677(6) 0.2755(4) 0.70399(19) 0.0474(14) Uani 1 1 d . . . . .
C8 C 0.7267(8) 0.1108(5) 0.7667(2) 0.072(2) Uani 1 1 d . . . . .
H8 H 0.7219 0.0858 0.7921 0.086 Uiso 1 1 calc R . . . .
C6 C 0.6523(6) 0.2090(4) 0.71740(18) 0.0484(14) Uani 1 1 d . . . . .
C1 C 0.5235(6) 0.3663(4) 0.6500(2) 0.0537(16) Uani 1 1 d . . . . .
H1 H 0.5411 0.3864 0.6242 0.064 Uiso 1 1 calc R . . . .
C12 C 0.8949(7) 0.1218(4) 0.5927(2) 0.0604(18) Uani 1 1 d . . . . .
H12 H 0.8211 0.1012 0.5828 0.072 Uiso 1 1 calc R . . . .
C21 C 0.8489(6) 0.4018(3) 0.68211(19) 0.0494(14) Uani 1 1 d . . . . .
H21 H 0.7701 0.4191 0.6887 0.059 Uiso 1 1 calc R . . . .
C10 C 0.8228(7) 0.1209(4) 0.7016(2) 0.0589(17) Uani 1 1 d . . . . .
H10 H 0.8823 0.1019 0.6836 0.071 Uiso 1 1 calc R . . . .
F5 F 0.3239(6) 0.3071(4) 0.50857(19) 0.126(2) Uani 1 1 d . . . . .
C14 C 1.1075(8) 0.1115(5) 0.5970(3) 0.078(2) Uani 1 1 d . . . . .
H14 H 1.1801 0.0834 0.5913 0.094 Uiso 1 1 calc R . . . .
C9 C 0.8148(7) 0.0856(4) 0.7399(2) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.8702 0.0441 0.7475 0.080 Uiso 1 1 calc R . . . .
C19 C 1.0652(7) 0.4257(5) 0.6852(2) 0.072(2) Uani 1 1 d . . . . .
H19 H 1.1309 0.4588 0.6934 0.087 Uiso 1 1 calc R . . . .
F4 F 0.3923(7) 0.4190(4) 0.5402(3) 0.177(4) Uani 1 1 d . . . . .
C18 C 1.0862(6) 0.3513(4) 0.6642(2) 0.0625(18) Uani 1 1 d . . . . .
H18 H 1.1655 0.3342 0.6583 0.075 Uiso 1 1 calc R . . . .
C20 C 0.9480(7) 0.4505(4) 0.6941(2) 0.0617(18) Uani 1 1 d . . . . .
H20 H 0.9348 0.5003 0.7083 0.074 Uiso 1 1 calc R . . . .
N4 N 0.7155(5) 0.3154(3) 0.58137(16) 0.0492(12) Uani 1 1 d D . . . .
C28 C 0.6393(6) 0.2804(4) 0.55483(17) 0.0489(15) Uani 1 1 d . . . . .
N5 N 0.6242(6) 0.3237(4) 0.52048(18) 0.0732(18) Uani 1 1 d . . . . .
H5 H 0.5772 0.3090 0.5008 0.088 Uiso 1 1 calc R . . . .
C15 C 1.1095(7) 0.1856(5) 0.6194(2) 0.066(2) Uani 1 1 d . . . . .
H15 H 1.1834 0.2082 0.6282 0.079 Uiso 1 1 calc R . . . .
C13 C 0.9991(8) 0.0802(5) 0.5834(3) 0.075(2) Uani 1 1 d . . . . .
H13 H 0.9968 0.0312 0.5680 0.090 Uiso 1 1 calc R . . . .
F3 F 0.2266(7) 0.4272(5) 0.5765(3) 0.174(4) Uani 1 1 d . . . . .
F6 F 0.3327(7) 0.3099(5) 0.5757(2) 0.153(3) Uani 1 1 d . . . . .
F1 F 0.2115(8) 0.4240(5) 0.5101(3) 0.171(3) Uani 1 1 d . . . . .
C3 C 0.3992(7) 0.3703(5) 0.7085(2) 0.077(2) Uani 1 1 d . . . . .
H3 H 0.3334 0.3923 0.7229 0.092 Uiso 1 1 calc R . . . .
C4 C 0.4704(7) 0.3069(5) 0.7249(2) 0.0663(19) Uani 1 1 d . . . . .
H4 H 0.4518 0.2855 0.7503 0.080 Uiso 1 1 calc R . . . .
C16 C 1.0008(6) 0.2252(4) 0.6284(2) 0.0496(15) Uani 1 1 d . . . . .
C27 C 0.5805(6) 0.2015(4) 0.56668(19) 0.0496(14) Uani 1 1 d . . . . .
C26 C 0.5039(6) 0.1553(4) 0.5442(2) 0.0600(17) Uani 1 1 d . . . . .
H26 H 0.4811 0.1731 0.5185 0.072 Uiso 1 1 calc R . . . .
C23 C 0.5582(8) 0.1001(4) 0.6141(3) 0.078(2) Uani 1 1 d . . . . .
H23 H 0.5764 0.0816 0.6401 0.093 Uiso 1 1 calc R . . . .
C25 C 0.4599(10) 0.0822(6) 0.5597(4) 0.104(3) Uani 1 1 d . . . . .
H25 H 0.4061 0.0516 0.5436 0.124 Uiso 1 1 calc R . . . .
C24 C 0.4858(10) 0.0520(8) 0.5941(4) 0.120(4) Uani 1 1 d . . . . .
H24 H 0.4558 0.0011 0.6038 0.144 Uiso 1 1 calc R . . . .
C30 C 0.7601(8) 0.3893(5) 0.5630(3) 0.094(3) Uani 1 1 d D . . . .
H30 H 0.8170 0.4263 0.5740 0.113 Uiso 1 1 calc R . . . .
C29 C 0.6974(10) 0.3977(6) 0.5213(3) 0.098(3) Uani 1 1 d D . . . .
H29 H 0.7053 0.4398 0.5019 0.118 Uiso 1 1 calc R . . . .


_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 C11 2.013(6) . ?
Ir1 N3 2.162(5) . ?
Ir1 N2 2.040(5) . ?
Ir1 C22 1.998(6) . ?
Ir1 N1 2.044(5) . ?
Ir1 N4 2.132(5) . ?
P1 F2 1.563(6) . ?
P1 F5 1.589(6) . ?
P1 F4 1.568(7) . ?
P1 F3 1.544(7) . ?
P1 F6 1.543(7) . ?
P1 F1 1.577(8) . ?
C11 C6 1.398(8) . ?
C11 C10 1.404(8) . ?
N3 C27 1.343(8) . ?
N3 C23 1.340(8) . ?
N2 C12 1.359(8) . ?
N2 C16 1.350(8) . ?
C22 C17 1.409(9) . ?
C22 C21 1.404(8) . ?
N1 C5 1.376(8) . ?
N1 C1 1.347(7) . ?
C2 H2 0.9300 . ?
C2 C1 1.359(9) . ?
C2 C3 1.372(10) . ?
C7 H7 0.9300 . ?
C7 C8 1.384(10) . ?
C7 C6 1.399(9) . ?
C17 C18 1.377(9) . ?
C17 C16 1.480(8) . ?
C5 C6 1.473(9) . ?
C5 C4 1.361(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.367(11) . ?
C1 H1 0.9300 . ?
C12 H12 0.9300 . ?
C12 C13 1.353(9) . ?
C21 H21 0.9300 . ?
C21 C20 1.388(9) . ?
C10 H10 0.9300 . ?
C10 C9 1.388(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.391(10) . ?
C14 C13 1.361(11) . ?
C9 H9 0.9300 . ?
C19 H19 0.9300 . ?
C19 C18 1.389(10) . ?
C19 C20 1.373(10) . ?
C18 H18 0.9300 . ?
C20 H20 0.9300 . ?
N4 C28 1.331(8) . ?
N4 C30 1.408(8) . ?
C28 N5 1.337(8) . ?
C28 C27 1.462(9) . ?
N5 H5 0.8600 . ?
N5 C29 1.422(11) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(9) . ?
C13 H13 0.9300 . ?
C3 H3 0.9300 . ?
C3 C4 1.382(10) . ?
C4 H4 0.9300 . ?
C27 C26 1.337(9) . ?
C26 H26 0.9300 . ?
C26 C25 1.356(11) . ?
C23 H23 0.9300 . ?
C23 C24 1.282(13) . ?
C25 H25 0.9300 . ?
C25 C24 1.266(14) . ?
C24 H24 0.9300 . ?
C30 H30 0.9300 . ?
C30 C29 1.545(12) . ?
C29 H29 0.9300 . ?

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
C11 Ir1 N3 99.3(2) . . ?
C11 Ir1 N2 93.0(2) . . ?
C11 Ir1 N1 80.5(2) . . ?
C11 Ir1 N4 173.8(2) . . ?
N2 Ir1 N3 95.8(2) . . ?
N2 Ir1 N1 172.5(2) . . ?
N2 Ir1 N4 91.3(2) . . ?
C22 Ir1 C11 88.6(2) . . ?
C22 Ir1 N3 171.4(2) . . ?
C22 Ir1 N2 80.3(2) . . ?
C22 Ir1 N1 95.8(2) . . ?
C22 Ir1 N4 96.5(2) . . ?
N1 Ir1 N3 88.9(2) . . ?
N1 Ir1 N4 95.5(2) . . ?
N4 Ir1 N3 75.8(2) . . ?
F2 P1 F5 91.9(3) . . ?
F2 P1 F4 177.7(5) . . ?
F2 P1 F1 88.2(4) . . ?
F4 P1 F5 87.9(4) . . ?
F4 P1 F1 89.5(5) . . ?
F3 P1 F2 91.3(4) . . ?
F3 P1 F5 176.6(5) . . ?
F3 P1 F4 88.8(4) . . ?
F3 P1 F1 89.7(5) . . ?
F6 P1 F2 92.7(4) . . ?
F6 P1 F5 90.3(4) . . ?
F6 P1 F4 89.6(5) . . ?
F6 P1 F3 90.6(5) . . ?
F6 P1 F1 179.0(5) . . ?
F1 P1 F5 89.4(5) . . ?
C6 C11 Ir1 114.5(4) . . ?
C6 C11 C10 116.9(6) . . ?
C10 C11 Ir1 128.6(5) . . ?
C27 N3 Ir1 115.9(4) . . ?
C23 N3 Ir1 129.4(5) . . ?
C23 N3 C27 114.7(6) . . ?
C12 N2 Ir1 124.9(5) . . ?
C16 N2 Ir1 116.4(4) . . ?
C16 N2 C12 118.5(6) . . ?
C17 C22 Ir1 115.0(4) . . ?
C21 C22 Ir1 128.7(5) . . ?
C21 C22 C17 116.3(6) . . ?
C5 N1 Ir1 116.2(4) . . ?
C1 N1 Ir1 125.2(4) . . ?
C1 N1 C5 118.7(5) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.7(7) . . ?
C3 C2 H2 120.1 . . ?
C8 C7 H7 120.6 . . ?
C8 C7 C6 118.8(7) . . ?
C6 C7 H7 120.6 . . ?
C22 C17 C16 114.4(6) . . ?
C18 C17 C22 122.9(6) . . ?
C18 C17 C16 122.6(6) . . ?
N1 C5 C6 112.8(5) . . ?
C4 C5 N1 120.2(6) . . ?
C4 C5 C6 126.9(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(7) . . ?
C9 C8 H8 119.9 . . ?
C11 C6 C7 122.2(6) . . ?
C11 C6 C5 116.0(5) . . ?
C7 C6 C5 121.8(6) . . ?
N1 C1 C2 122.2(7) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
N2 C12 H12 118.6 . . ?
C13 C12 N2 122.8(7) . . ?
C13 C12 H12 118.6 . . ?
C22 C21 H21 119.4 . . ?
C20 C21 C22 121.1(6) . . ?
C20 C21 H21 119.4 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.7(7) . . ?
C9 C10 H10 119.6 . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.9(7) . . ?
C8 C9 C10 121.1(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.3(6) . . ?
C17 C18 C19 118.9(6) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C28 N4 Ir1 116.2(4) . . ?
C28 N4 C30 106.3(6) . . ?
C30 N4 Ir1 137.5(6) . . ?
N4 C28 N5 114.9(6) . . ?
N4 C28 C27 117.2(5) . . ?
N5 C28 C27 127.8(6) . . ?
C28 N5 H5 125.1 . . ?
C28 N5 C29 109.8(7) . . ?
C29 N5 H5 125.1 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.2(7) . . ?
C16 C15 H15 120.4 . . ?
C12 C13 C14 118.7(7) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C2 C3 H3 120.7 . . ?
C2 C3 C4 118.6(7) . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 120.6(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N2 C16 C17 113.6(5) . . ?
N2 C16 C15 120.8(6) . . ?
C15 C16 C17 125.7(6) . . ?
N3 C27 C28 114.9(5) . . ?
C26 C27 N3 118.4(6) . . ?
C26 C27 C28 126.7(6) . . ?
C27 C26 H26 120.6 . . ?
C27 C26 C25 118.9(8) . . ?
C25 C26 H26 120.6 . . ?
N3 C23 H23 114.8 . . ?
C24 C23 N3 130.3(10) . . ?
C24 C23 H23 114.8 . . ?
C26 C25 H25 117.2 . . ?
C24 C25 C26 125.6(12) . . ?
C24 C25 H25 117.2 . . ?
C23 C24 H24 124.0 . . ?
C25 C24 C23 112.1(12) . . ?
C25 C24 H24 124.0 . . ?
N4 C30 H30 126.2 . . ?
N4 C30 C29 107.6(8) . . ?
C29 C30 H30 126.2 . . ?
N5 C29 C30 101.3(7) . . ?
N5 C29 H29 129.4 . . ?
C30 C29 H29 129.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 C11 C6 C7 -177.0(5) . . . . ?
Ir1 C11 C6 C5 1.8(7) . . . . ?
Ir1 C11 C10 C9 176.9(5) . . . . ?
Ir1 N3 C27 C28 1.1(7) . . . . ?
Ir1 N3 C27 C26 178.8(5) . . . . ?
Ir1 N3 C23 C24 -177.5(9) . . . . ?
Ir1 N2 C12 C13 -171.8(6) . . . . ?
Ir1 N2 C16 C17 -5.9(7) . . . . ?
Ir1 N2 C16 C15 172.9(6) . . . . ?
Ir1 C22 C17 C18 176.9(6) . . . . ?
Ir1 C22 C17 C16 -0.3(8) . . . . ?
Ir1 C22 C21 C20 -176.5(5) . . . . ?
Ir1 N1 C5 C6 0.5(7) . . . . ?
Ir1 N1 C5 C4 -178.2(5) . . . . ?
Ir1 N1 C1 C2 179.6(5) . . . . ?
Ir1 N4 C28 N5 178.6(5) . . . . ?
Ir1 N4 C28 C27 0.0(8) . . . . ?
Ir1 N4 C30 C29 -178.6(5) . . . . ?
C11 C10 C9 C8 1.4(12) . . . . ?
N3 C27 C26 C25 1.0(11) . . . . ?
N3 C23 C24 C25 -3.1(18) . . . . ?
N2 C12 C13 C14 -1.8(13) . . . . ?
C22 C17 C18 C19 0.6(11) . . . . ?
C22 C17 C16 N2 4.0(9) . . . . ?
C22 C17 C16 C15 -174.7(7) . . . . ?
C22 C21 C20 C19 -1.0(11) . . . . ?
N1 C5 C6 C11 -1.5(8) . . . . ?
N1 C5 C6 C7 177.2(6) . . . . ?
N1 C5 C4 C3 -2.1(11) . . . . ?
C2 C3 C4 C5 0.9(12) . . . . ?
C7 C8 C9 C10 -1.0(13) . . . . ?
C17 C22 C21 C20 1.8(9) . . . . ?
C5 N1 C1 C2 -0.2(10) . . . . ?
C8 C7 C6 C11 -1.6(11) . . . . ?
C8 C7 C6 C5 179.8(7) . . . . ?
C6 C11 C10 C9 -1.9(10) . . . . ?
C6 C7 C8 C9 1.0(12) . . . . ?
C6 C5 C4 C3 179.4(7) . . . . ?
C1 N1 C5 C6 -179.6(5) . . . . ?
C1 N1 C5 C4 1.7(9) . . . . ?
C1 C2 C3 C4 0.5(13) . . . . ?
C12 N2 C16 C17 178.0(6) . . . . ?
C12 N2 C16 C15 -3.2(10) . . . . ?
C21 C22 C17 C18 -1.6(10) . . . . ?
C21 C22 C17 C16 -178.8(6) . . . . ?
C10 C11 C6 C7 2.0(9) . . . . ?
C10 C11 C6 C5 -179.3(6) . . . . ?
C14 C15 C16 N2 0.5(12) . . . . ?
C14 C15 C16 C17 179.1(7) . . . . ?
C18 C17 C16 N2 -173.2(6) . . . . ?
C18 C17 C16 C15 8.1(12) . . . . ?
C18 C19 C20 C21 -0.1(12) . . . . ?
C20 C19 C18 C17 0.3(12) . . . . ?
N4 C28 N5 C29 0.7(9) . . . . ?
N4 C28 C27 N3 -0.8(9) . . . . ?
N4 C28 C27 C26 -178.2(7) . . . . ?
N4 C30 C29 N5 -1.4(9) . . . . ?
C28 N4 C30 C29 1.9(8) . . . . ?
C28 N5 C29 C30 0.5(9) . . . . ?
C28 C27 C26 C25 178.3(8) . . . . ?
N5 C28 C27 N3 -179.2(7) . . . . ?
N5 C28 C27 C26 3.4(12) . . . . ?
C15 C14 C13 C12 -1.1(13) . . . . ?
C13 C14 C15 C16 1.6(13) . . . . ?
C3 C2 C1 N1 -0.9(12) . . . . ?
C4 C5 C6 C11 177.1(7) . . . . ?
C4 C5 C6 C7 -4.2(11) . . . . ?
C16 N2 C12 C13 3.9(11) . . . . ?
C16 C17 C18 C19 177.6(7) . . . . ?
C27 N3 C23 C24 3.5(14) . . . . ?
C27 C28 N5 C29 179.2(7) . . . . ?
C27 C26 C25 C24 -0.7(17) . . . . ?
C26 C25 C24 C23 1.5(19) . . . . ?
C23 N3 C27 C28 -179.7(6) . . . . ?
C23 N3 C27 C26 -2.1(9) . . . . ?
C30 N4 C28 N5 -1.7(8) . . . . ?
C30 N4 C28 C27 179.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.438
_oxdiff_exptl_absorpt_empirical_full_min 0.765
