# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1830696'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H19 F12 Ir N6 O2'
_chemical_formula_sum            'C38 H19 F12 Ir N6 O2'
_chemical_formula_weight         1011.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic'
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3342(4)
_cell_length_b                   15.8645(6)
_cell_length_c                   21.0886(8)
_cell_angle_alpha                77.2170(10)
_cell_angle_beta                 76.3170(10)
_cell_angle_gamma                81.2300(10)
_cell_volume                     3572.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      27.82

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1960.0
_exptl_absorpt_coefficient_mu    3.846
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33189
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0573
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.84
_reflns_number_total             16806
_reflns_number_gt                13088
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0302P)²+1.8808P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16806
_refine_ls_number_parameters     1063
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0759
_refine_ls_wR_factor_gt          0.0698
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.209838(13) 0.254889(9) 0.507396(8) 0.01661(4) Uani 1 1 d . . .
Ir02 Ir 0.534814(14) 0.729657(10) 0.132534(8) 0.01994(5) Uani 1 1 d . . .
F1 F 0.2409(2) 0.14731(16) 0.67347(13) 0.0395(7) Uani 1 1 d . . .
F2 F 0.0572(2) 0.12900(17) 0.67209(14) 0.0412(7) Uani 1 1 d . . .
F3 F 0.3959(2) 0.40493(15) 0.52309(13) 0.0299(6) Uani 1 1 d . . .
O2 O 0.6361(2) 0.83342(17) 0.12743(14) 0.0233(6) Uani 1 1 d . . .
F4 F 0.7369(2) -0.00396(15) 0.57456(14) 0.0383(7) Uani 1 1 d . . .
F5 F 0.4875(2) 0.37149(16) 0.42894(13) 0.0390(7) Uani 1 1 d . . .
O4 O 0.0328(2) 0.27632(17) 0.48646(14) 0.0221(6) Uani 1 1 d . . .
F6 F 0.5906(2) 0.38274(16) 0.49947(17) 0.0480(8) Uani 1 1 d . . .
F7 F 0.1813(2) 0.76963(17) 0.32135(13) 0.0403(7) Uani 1 1 d . . .
F8 F 0.3753(3) 0.75684(19) 0.30967(14) 0.0453(8) Uani 1 1 d . . .
F9 F 0.2919(3) 0.67661(16) 0.26634(14) 0.0441(8) Uani 1 1 d . . .
F10 F 0.0950(3) 0.16318(17) 0.75735(13) 0.0463(8) Uani 1 1 d . . .
F11 F 0.8152(2) 0.11734(17) 0.54242(18) 0.0540(9) Uani 1 1 d . . .
N8 N 0.2147(3) 0.3832(2) 0.46455(17) 0.0190(7) Uani 1 1 d . . .
F12 F 0.2901(3) 0.72902(17) 0.06076(15) 0.0457(8) Uani 1 1 d . . .
O1I O 0.8991(3) 0.61576(18) 0.09078(15) 0.0291(7) Uani 1 1 d . . .
F13 F 0.4248(3) 0.66111(19) -0.00638(14) 0.0516(8) Uani 1 1 d . . .
F14 F 0.2469(3) 0.61768(19) 0.03329(16) 0.0534(8) Uani 1 1 d . . .
N11 N 0.2701(3) 0.2155(2) 0.41633(17) 0.0208(7) Uani 1 1 d . . .
F15 F 0.7206(3) 0.0794(2) 0.64384(17) 0.0583(9) Uani 1 1 d . . .
O3N O 0.2715(3) 0.16643(18) 0.32681(15) 0.0289(7) Uani 1 1 d . . .
N9 N 0.1910(3) 0.1271(2) 0.54417(17) 0.0198(7) Uani 1 1 d . . .
N1 N 0.5627(3) 0.6708(2) 0.22442(17) 0.0228(8) Uani 1 1 d . . .
N5 N 0.7038(3) 0.6582(2) 0.10234(17) 0.0226(8) Uani 1 1 d . . .
F16 F -0.0628(3) 0.5488(2) 0.71497(17) 0.0693(11) Uani 1 1 d . . .
C0 C 0.1399(3) 0.3073(3) 0.5916(2) 0.0194(8) Uani 1 1 d . . .
F17 F 0.1547(3) 1.0991(2) 0.19031(19) 0.0653(10) Uani 1 1 d . . .
N3 N 0.5251(3) 0.7936(2) 0.03912(18) 0.0255(8) Uani 1 1 d . . .
F18 F 0.0924(3) 1.0826(2) 0.10744(19) 0.0715(11) Uani 1 1 d . . .
N7 N 0.1451(3) 0.5256(2) 0.48524(18) 0.0264(8) Uani 1 1 d . . .
N6 N 0.7205(3) 0.5688(2) 0.10162(19) 0.0289(9) Uani 1 1 d . . .
C1 C 0.1211(3) 0.3996(3) 0.5750(2) 0.0211(9) Uani 1 1 d . . .
F19 F -0.0826(4) 0.4353(2) 0.79139(18) 0.0889(15) Uani 1 1 d . . .
N12 N 0.3912(3) 0.1829(2) 0.39138(18) 0.0273(8) Uani 1 1 d . . .
N10 N 0.2995(3) -0.0099(2) 0.57704(19) 0.0284(9) Uani 1 1 d . . .
C2 C 0.1608(3) 0.4397(3) 0.5053(2) 0.0204(9) Uani 1 1 d . . .
C3 C 0.3790(3) 0.2162(2) 0.52855(19) 0.0167(8) Uani 1 1 d . . .
C4 C 0.3967(3) 0.1243(3) 0.5506(2) 0.0198(9) Uani 1 1 d . . .
C5 C 0.0736(4) 0.4534(3) 0.6209(2) 0.0261(10) Uani 1 1 d . . .
H5 H 0.0656 0.5135 0.6070 0.031 Uiso 1 1 calc R . .
C6 C 0.4500(4) 0.6214(3) 0.1445(2) 0.0248(10) Uani 1 1 d . . .
N2 N 0.5641(3) 0.5333(2) 0.29829(19) 0.0317(9) Uani 1 1 d . . .
C7 C 0.5046(4) 0.0789(3) 0.5662(2) 0.0233(9) Uani 1 1 d . . .
H7 H 0.5113 0.0188 0.5796 0.028 Uiso 1 1 calc R . .
C8 C 0.3830(4) 0.8136(2) 0.1549(2) 0.0219(9) Uani 1 1 d . . .
C9 C 0.2413(4) 0.5046(3) 0.3763(2) 0.0305(11) Uani 1 1 d . . .
H9 H 0.2692 0.5279 0.3316 0.037 Uiso 1 1 calc R . .
C10 C 0.3678(4) 0.8802(3) 0.0991(2) 0.0275(10) Uani 1 1 d . . .
C11 C 0.2926(4) 0.0758(3) 0.5577(2) 0.0215(9) Uani 1 1 d . . .
C12 C 0.1856(4) 0.5569(3) 0.4211(2) 0.0299(11) Uani 1 1 d . . .
H12 H 0.1758 0.6167 0.4060 0.036 Uiso 1 1 calc R . .
C13 C 0.4776(4) 0.5576(3) 0.1999(2) 0.0236(9) Uani 1 1 d . . .
F20 F 0.0077(3) 1.0235(2) 0.2038(2) 0.0932(17) Uani 1 1 d . . .
C14 C 0.5907(4) 0.2138(3) 0.5399(2) 0.0255(10) Uani 1 1 d . . .
H14 H 0.6563 0.2444 0.5364 0.031 Uiso 1 1 calc R . .
F21 F 0.0832(4) 0.4915(3) 0.76163(19) 0.0810(12) Uani 1 1 d . . .
C15 C 0.2863(4) 0.7574(3) 0.2770(2) 0.0322(11) Uani 1 1 d . . .
C16 C 0.8105(4) 0.6840(3) 0.0959(2) 0.0226(9) Uani 1 1 d . . .
C17 C 0.2542(4) 0.4164(3) 0.4001(2) 0.0256(10) Uani 1 1 d . . .
H17 H 0.2910 0.3792 0.3709 0.031 Uiso 1 1 calc R . .
C18 C 0.7529(4) 0.8390(3) 0.1038(2) 0.0227(9) Uani 1 1 d . . .
N4 N 0.4390(4) 0.9254(2) -0.0200(2) 0.0384(10) Uani 1 1 d . . .
C19 C 0.2951(4) 0.8243(3) 0.2139(2) 0.0246(9) Uani 1 1 d . . .
C20 C 0.1230(4) 0.1798(3) 0.6906(2) 0.0318(11) Uani 1 1 d . . .
C21 C 0.4471(4) 0.8683(3) 0.0353(2) 0.0267(10) Uani 1 1 d . . .
C22 C 0.4888(4) 0.3534(3) 0.4939(2) 0.0276(10) Uani 1 1 d . . .
C23 C 0.0386(4) 0.4167(3) 0.6872(2) 0.0276(10) Uani 1 1 d . . .
C24 C 0.4832(3) 0.2584(2) 0.5231(2) 0.0196(8) Uani 1 1 d . . .
C25 C 0.5381(4) 0.5860(3) 0.2440(2) 0.0243(9) Uani 1 1 d . . .
C26 C 0.2823(4) 0.9522(3) 0.1009(2) 0.0287(10) Uani 1 1 d . . .
H26 H 0.2773 0.9936 0.0625 0.034 Uiso 1 1 calc R . .
C27 C 0.8356(4) 0.5476(3) 0.0946(2) 0.0279(10) Uani 1 1 d . . .
C28 C 0.1032(3) 0.2742(3) 0.6606(2) 0.0222(9) Uani 1 1 d . . .
C29 C 0.0753(4) 0.2335(3) 0.3784(2) 0.0256(10) Uani 1 1 d . . .
C30 C 0.5989(4) 0.7775(3) -0.0178(2) 0.0320(11) Uani 1 1 d . . .
H30 H 0.6526 0.7269 -0.0170 0.038 Uiso 1 1 calc R . .
C31 C 0.6011(4) 0.1248(3) 0.5615(2) 0.0239(9) Uani 1 1 d . . .
C32 C 0.0012(4) 0.2702(2) 0.4323(2) 0.0223(9) Uani 1 1 d . . .
C33 C 0.8442(4) 0.7684(3) 0.0919(2) 0.0261(10) Uani 1 1 d . . .
C34 C 0.6409(4) 0.6525(3) 0.3210(2) 0.0298(10) Uani 1 1 d . . .
H34 H 0.6756 0.6747 0.3488 0.036 Uiso 1 1 calc R . .
C35 C 0.0900(4) 0.0887(3) 0.5507(2) 0.0281(10) Uani 1 1 d . . .
H35 H 0.0196 0.1224 0.5408 0.034 Uiso 1 1 calc R . .
C36 C -0.1197(4) 0.3029(3) 0.4259(2) 0.0281(10) Uani 1 1 d . . .
H36 H -0.1707 0.3285 0.4596 0.034 Uiso 1 1 calc R . .
C37 C 0.3823(4) 0.5920(3) 0.1074(2) 0.0265(10) Uani 1 1 d . . .
C38 C 0.4499(4) 0.4731(3) 0.2136(2) 0.0279(10) Uani 1 1 d . . .
H38 H 0.4719 0.4340 0.2499 0.034 Uiso 1 1 calc R . .
C39 C 0.6141(4) 0.7030(3) 0.2635(2) 0.0286(10) Uani 1 1 d . . .
H39 H 0.6319 0.7605 0.2516 0.034 Uiso 1 1 calc R . .
C40 C 0.3548(4) 0.5060(3) 0.1208(2) 0.0305(10) Uani 1 1 d . . .
H40 H 0.3126 0.4885 0.0940 0.037 Uiso 1 1 calc R . .
C41 C 0.7952(4) 0.9227(3) 0.0903(2) 0.0283(10) Uani 1 1 d . . .
H41 H 0.7385 0.9712 0.0944 0.034 Uiso 1 1 calc R . .
F22 F 0.3064(6) 0.3305(3) 0.2493(2) 0.138(2) Uani 1 1 d . . .
C42 C 0.2098(4) 0.8971(3) 0.2165(2) 0.0288(10) Uani 1 1 d . . .
H42 H 0.1557 0.9026 0.2564 0.035 Uiso 1 1 calc R . .
C43 C 0.3863(4) 0.1555(3) 0.3393(2) 0.0283(10) Uani 1 1 d . . .
C44 C 0.0528(4) 0.3277(3) 0.7064(2) 0.0269(10) Uani 1 1 d . . .
H44 H 0.0282 0.3027 0.7510 0.032 Uiso 1 1 calc R . .
C45 C -0.1643(4) 0.2984(3) 0.3720(2) 0.0350(11) Uani 1 1 d . . .
H45 H -0.2445 0.3204 0.3701 0.042 Uiso 1 1 calc R . .
C46 C 0.7170(4) 0.0800(3) 0.5808(3) 0.0350(12) Uani 1 1 d . . .
C47 C 0.0892(4) 0.0011(3) 0.5718(2) 0.0351(12) Uani 1 1 d . . .
H47 H 0.0190 -0.0258 0.5776 0.042 Uiso 1 1 calc R . .
F23 F 0.4570(4) 0.2994(2) 0.1830(3) 0.125(2) Uani 1 1 d . . .
C48 C 0.2023(4) 0.2053(2) 0.3770(2) 0.0234(9) Uani 1 1 d . . .
C49 C 1.0050(4) 0.8629(3) 0.0649(3) 0.0456(15) Uani 1 1 d . . .
H49 H 1.0875 0.8707 0.0546 0.055 Uiso 1 1 calc R . .
C50 C 0.4903(5) 0.1141(3) 0.2966(2) 0.0398(13) Uani 1 1 d . . .
C51 C 0.6145(4) 0.5669(3) 0.3362(2) 0.0362(11) Uani 1 1 d . . .
H51 H 0.6330 0.5315 0.3748 0.043 Uiso 1 1 calc R . .
C52 C 0.5146(5) 0.9075(3) -0.0760(2) 0.0428(13) Uani 1 1 d . . .
H52 H 0.5113 0.9465 -0.1157 0.051 Uiso 1 1 calc R . .
C53 C 0.4733(6) 0.0511(4) 0.2639(3) 0.0558(17) Uani 1 1 d . . .
H53 H 0.3956 0.0383 0.2645 0.067 Uiso 1 1 calc R . .
C54 C 0.2038(4) 0.9616(3) 0.1609(2) 0.0324(11) Uani 1 1 d . . .
F24 F 0.2960(6) 0.3373(3) 0.1524(3) 0.141(2) Uani 1 1 d U . .
C02 C 0.1978(4) -0.0466(3) 0.5842(3) 0.0359(12) Uani 1 1 d . . .
H02 H 0.1995 -0.1066 0.5980 0.043 Uiso 1 1 calc R . .
C55 C 0.3895(4) 0.4471(3) 0.1732(2) 0.0318(11) Uani 1 1 d . . .
C56 C 0.5969(5) 0.8342(3) -0.0774(2) 0.0376(12) Uani 1 1 d . . .
H56 H 0.6488 0.8234 -0.1167 0.045 Uiso 1 1 calc R . .
C57 C 1.0305(5) 0.4522(3) 0.0781(3) 0.0455(14) Uani 1 1 d . . .
H57 H 1.0730 0.4998 0.0732 0.055 Uiso 1 1 calc R . .
C58 C 0.9039(5) 0.4616(3) 0.0907(2) 0.0362(12) Uani 1 1 d . . .
C59 C -0.0915(4) 0.2613(3) 0.3200(3) 0.0408(12) Uani 1 1 d . . .
H59 H -0.1225 0.2583 0.2836 0.049 Uiso 1 1 calc R . .
C60 C 0.0272(4) 0.2291(3) 0.3235(2) 0.0328(11) Uani 1 1 d . . .
H60 H 0.0765 0.2041 0.2891 0.039 Uiso 1 1 calc R . .
C61 C 0.3376(5) 0.6494(3) 0.0498(3) 0.0373(12) Uani 1 1 d . . .
C62 C 0.9684(4) 0.7819(3) 0.0737(3) 0.0385(12) Uani 1 1 d . . .
H62 H 1.0269 0.7349 0.0675 0.046 Uiso 1 1 calc R . .
C63 C 0.9165(4) 0.9334(3) 0.0716(2) 0.0394(13) Uani 1 1 d . . .
H63 H 0.9406 0.9890 0.0633 0.047 Uiso 1 1 calc R . .
C64 C -0.0074(5) 0.4725(3) 0.7383(3) 0.0426(13) Uani 1 1 d . . .
C65 C 1.0928(6) 0.3711(4) 0.0727(3) 0.0618(18) Uani 1 1 d . . .
H65 H 1.1777 0.3637 0.0642 0.074 Uiso 1 1 calc R . .
C66 C 0.1149(5) 1.0397(3) 0.1666(3) 0.0409(13) Uani 1 1 d . . .
C67 C 0.8385(6) 0.3923(3) 0.0995(3) 0.0554(16) Uani 1 1 d . . .
H67 H 0.7536 0.3990 0.1088 0.066 Uiso 1 1 calc R . .
C68 C 0.3633(6) 0.3548(3) 0.1878(3) 0.0495(15) Uani 1 1 d . . .
C69 C 1.0291(7) 0.3023(4) 0.0801(3) 0.073(2) Uani 1 1 d . . .
H69 H 1.0716 0.2482 0.0755 0.088 Uiso 1 1 calc R . .
C70 C 0.6063(5) 0.1343(4) 0.2939(3) 0.0588(18) Uani 1 1 d . . .
H70 H 0.6160 0.1758 0.3168 0.071 Uiso 1 1 calc R . .
C71 C 0.5797(7) 0.0073(4) 0.2293(3) 0.066(2) Uani 1 1 d . . .
H71 H 0.5724 -0.0370 0.2085 0.080 Uiso 1 1 calc R . .
C72 C 0.9051(7) 0.3102(4) 0.0939(3) 0.070(2) Uani 1 1 d . . .
H72 H 0.8639 0.2618 0.0997 0.084 Uiso 1 1 calc R . .
C73 C 0.6930(7) 0.0299(5) 0.2265(3) 0.080(3) Uani 1 1 d . . .
H73 H 0.7615 0.0012 0.2030 0.096 Uiso 1 1 calc R . .
C74 C 0.7077(6) 0.0932(5) 0.2574(3) 0.082(3) Uani 1 1 d . . .
H74 H 0.7852 0.1088 0.2539 0.098 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
Ir01 N9 2.029(3) . ?
Ir01 N8 2.039(3) . ?
Ir01 C3 2.044(4) . ?
Ir01 C0 2.064(4) . ?
Ir01 N11 2.080(3) . ?
Ir01 O4 2.117(3) . ?
Ir02 N3 2.026(4) . ?
Ir02 N1 2.031(4) . ?
Ir02 C6 2.034(4) . ?
Ir02 C8 2.038(4) . ?
Ir02 N5 2.107(3) . ?
Ir02 O2 2.116(3) . ?
F1 C20 1.352(5) . ?
F2 C20 1.347(6) . ?
F3 C22 1.345(4) . ?
O2 C18 1.309(5) . ?
F4 C46 1.347(5) . ?
F5 C22 1.338(5) . ?
O4 C32 1.303(5) . ?
F6 C22 1.347(5) . ?
F7 C15 1.346(4) . ?
F8 C15 1.347(6) . ?
F9 C15 1.340(5) . ?
F10 C20 1.343(5) . ?
F11 C46 1.344(5) . ?
N8 C17 1.338(5) . ?
N8 C2 1.357(5) . ?
F12 C61 1.342(5) . ?
O1I C16 1.364(5) . ?
O1I C27 1.367(5) . ?
F13 C61 1.349(5) . ?
F14 C61 1.355(5) . ?
N11 C48 1.305(5) . ?
N11 N12 1.410(4) . ?
F15 C46 1.337(6) . ?
O3N C43 1.365(5) . ?
O3N C48 1.366(5) . ?
N9 C35 1.341(5) . ?
N9 C11 1.355(5) . ?
N1 C39 1.337(6) . ?
N1 C25 1.369(5) . ?
N5 C16 1.302(5) . ?
N5 N6 1.406(4) . ?
F16 C64 1.323(6) . ?
C0 C28 1.416(5) . ?
C0 C1 1.422(5) . ?
F17 C66 1.336(6) . ?
N3 C30 1.343(5) . ?
N3 C21 1.366(5) . ?
F18 C66 1.344(6) . ?
N7 C12 1.328(5) . ?
N7 C2 1.332(5) . ?
N6 C27 1.278(5) . ?
C1 C5 1.391(6) . ?
C1 C2 1.460(5) . ?
F19 C64 1.319(6) . ?
N12 C43 1.283(6) . ?
N10 C11 1.325(5) . ?
N10 C02 1.332(5) . ?
C3 C24 1.414(5) . ?
C3 C4 1.426(5) . ?
C4 C7 1.393(5) . ?
C4 C11 1.466(5) . ?
C5 C23 1.378(6) . ?
C5 H5 0.9300 . ?
C6 C37 1.405(6) . ?
C6 C13 1.427(6) . ?
N2 C51 1.322(6) . ?
N2 C25 1.327(6) . ?
C7 C31 1.377(6) . ?
C7 H7 0.9300 . ?
C8 C10 1.421(6) . ?
C8 C19 1.424(5) . ?
C9 C12 1.373(6) . ?
C9 C17 1.376(6) . ?
C9 H9 0.9300 . ?
C10 C26 1.382(6) . ?
C10 C21 1.463(6) . ?
C12 H12 0.9300 . ?
C13 C38 1.377(6) . ?
C13 C25 1.456(6) . ?
F20 C66 1.309(5) . ?
C14 C31 1.380(6) . ?
C14 C24 1.392(6) . ?
C14 H14 0.9300 . ?
F21 C64 1.336(6) . ?
C15 C19 1.500(6) . ?
C16 C33 1.428(6) . ?
C17 H17 0.9300 . ?
C18 C41 1.426(6) . ?
C18 C33 1.427(5) . ?
N4 C21 1.321(6) . ?
N4 C52 1.343(6) . ?
C19 C42 1.391(6) . ?
C20 C28 1.498(6) . ?
C22 C24 1.503(5) . ?
C23 C44 1.375(6) . ?
C23 C64 1.494(6) . ?
C26 C54 1.388(6) . ?
C26 H26 0.9300 . ?
C27 C58 1.471(6) . ?
C28 C44 1.390(6) . ?
C29 C60 1.409(6) . ?
C29 C32 1.425(6) . ?
C29 C48 1.436(6) . ?
C30 C56 1.376(6) . ?
C30 H30 0.9300 . ?
C31 C46 1.496(6) . ?
C32 C36 1.415(6) . ?
C33 C62 1.405(6) . ?
C34 C39 1.369(6) . ?
C34 C51 1.387(6) . ?
C34 H34 0.9300 . ?
C35 C47 1.364(6) . ?
C35 H35 0.9300 . ?
C36 C45 1.369(6) . ?
C36 H36 0.9300 . ?
C37 C40 1.398(6) . ?
C37 C61 1.491(6) . ?
C38 C55 1.374(7) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 C55 1.372(6) . ?
C40 H40 0.9300 . ?
C41 C63 1.364(6) . ?
C41 H41 0.9300 . ?
F22 C68 1.306(7) . ?
C42 C54 1.382(6) . ?
C42 H42 0.9300 . ?
C43 C50 1.468(6) . ?
C44 H44 0.9300 . ?
C45 C59 1.392(7) . ?
C45 H45 0.9300 . ?
C47 C02 1.392(6) . ?
C47 H47 0.9300 . ?
F23 C68 1.272(7) . ?
C49 C62 1.371(6) . ?
C49 C63 1.392(7) . ?
C49 H49 0.9300 . ?
C50 C70 1.385(8) . ?
C50 C53 1.392(8) . ?
C51 H51 0.9300 . ?
C52 C56 1.377(7) . ?
C52 H52 0.9300 . ?
C53 C71 1.422(7) . ?
C53 H53 0.9300 . ?
C54 C66 1.482(6) . ?
F24 C68 1.281(7) . ?
C02 H02 0.9300 . ?
C55 C68 1.487(6) . ?
C56 H56 0.9300 . ?
C57 C65 1.385(7) . ?
C57 C58 1.387(7) . ?
C57 H57 0.9300 . ?
C58 C67 1.374(7) . ?
C59 C60 1.378(7) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C65 C69 1.361(9) . ?
C65 H65 0.9300 . ?
C67 C72 1.416(7) . ?
C67 H67 0.9300 . ?
C69 C72 1.358(9) . ?
C69 H69 0.9300 . ?
C70 C74 1.384(7) . ?
C70 H70 0.9300 . ?
C71 C73 1.370(10) . ?
C71 H71 0.9300 . ?
C72 H72 0.9300 . ?
C73 C74 1.361(10) . ?
C73 H73 0.9300 . ?
C74 H74 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
N9 Ir01 N8 173.67(14) . . ?
N9 Ir01 C3 81.23(14) . . ?
N8 Ir01 C3 104.42(14) . . ?
N9 Ir01 C0 101.17(14) . . ?
N8 Ir01 C0 81.38(14) . . ?
C3 Ir01 C0 94.87(15) . . ?
N9 Ir01 N11 84.32(13) . . ?
N8 Ir01 N11 92.74(13) . . ?
C3 Ir01 N11 90.12(14) . . ?
C0 Ir01 N11 173.07(14) . . ?
N9 Ir01 O4 91.10(12) . . ?
N8 Ir01 O4 83.13(12) . . ?
C3 Ir01 O4 171.98(13) . . ?
C0 Ir01 O4 88.88(13) . . ?
N11 Ir01 O4 86.78(12) . . ?
N3 Ir02 N1 173.62(13) . . ?
N3 Ir02 C6 104.15(16) . . ?
N1 Ir02 C6 81.20(16) . . ?
N3 Ir02 C8 81.10(15) . . ?
N1 Ir02 C8 101.78(15) . . ?
C6 Ir02 C8 97.98(16) . . ?
N3 Ir02 N5 94.24(14) . . ?
N1 Ir02 N5 82.24(13) . . ?
C6 Ir02 N5 89.38(14) . . ?
C8 Ir02 N5 172.05(14) . . ?
N3 Ir02 O2 81.53(13) . . ?
N1 Ir02 O2 92.92(13) . . ?
C6 Ir02 O2 173.33(15) . . ?
C8 Ir02 O2 86.27(13) . . ?
N5 Ir02 O2 86.68(11) . . ?
C18 O2 Ir02 128.3(2) . . ?
C32 O4 Ir01 128.2(2) . . ?
C17 N8 C2 117.5(3) . . ?
C17 N8 Ir01 126.9(3) . . ?
C2 N8 Ir01 115.3(3) . . ?
C16 O1I C27 103.5(3) . . ?
C48 N11 N12 108.0(3) . . ?
C48 N11 Ir01 126.7(3) . . ?
N12 N11 Ir01 124.7(3) . . ?
C43 O3N C48 103.4(3) . . ?
C35 N9 C11 117.9(3) . . ?
C35 N9 Ir01 125.4(3) . . ?
C11 N9 Ir01 116.4(3) . . ?
C39 N1 C25 117.6(4) . . ?
C39 N1 Ir02 126.8(3) . . ?
C25 N1 Ir02 115.1(3) . . ?
C16 N5 N6 108.1(3) . . ?
C16 N5 Ir02 125.2(3) . . ?
N6 N5 Ir02 125.1(2) . . ?
C28 C0 C1 113.1(3) . . ?
C28 C0 Ir01 135.9(3) . . ?
C1 C0 Ir01 110.9(3) . . ?
C30 N3 C21 117.1(4) . . ?
C30 N3 Ir02 126.9(3) . . ?
C21 N3 Ir02 115.3(3) . . ?
C12 N7 C2 117.1(4) . . ?
C27 N6 N5 105.2(3) . . ?
C5 C1 C0 124.5(4) . . ?
C5 C1 C2 118.4(4) . . ?
C0 C1 C2 116.9(3) . . ?
C43 N12 N11 105.0(4) . . ?
C11 N10 C02 116.6(4) . . ?
N7 C2 N8 124.2(4) . . ?
N7 C2 C1 121.0(4) . . ?
N8 C2 C1 114.8(3) . . ?
C24 C3 C4 113.5(3) . . ?
C24 C3 Ir01 135.0(3) . . ?
C4 C3 Ir01 111.5(3) . . ?
C7 C4 C3 124.5(4) . . ?
C7 C4 C11 118.7(4) . . ?
C3 C4 C11 116.8(3) . . ?
C23 C5 C1 119.2(4) . . ?
C23 C5 H5 120.4 . . ?
C1 C5 H5 120.4 . . ?
C37 C6 C13 113.6(4) . . ?
C37 C6 Ir02 134.8(3) . . ?
C13 C6 Ir02 111.2(3) . . ?
C51 N2 C25 116.7(4) . . ?
C31 C7 C4 118.7(4) . . ?
C31 C7 H7 120.6 . . ?
C4 C7 H7 120.6 . . ?
C10 C8 C19 113.5(4) . . ?
C10 C8 Ir02 111.5(3) . . ?
C19 C8 Ir02 134.9(3) . . ?
C12 C9 C17 117.4(4) . . ?
C12 C9 H9 121.3 . . ?
C17 C9 H9 121.3 . . ?
C26 C10 C8 124.8(4) . . ?
C26 C10 C21 118.9(4) . . ?
C8 C10 C21 116.3(4) . . ?
N10 C11 N9 124.6(4) . . ?
N10 C11 C4 121.8(4) . . ?
N9 C11 C4 113.6(3) . . ?
N7 C12 C9 122.7(4) . . ?
N7 C12 H12 118.7 . . ?
C9 C12 H12 118.7 . . ?
C38 C13 C6 124.2(4) . . ?
C38 C13 C25 119.3(4) . . ?
C6 C13 C25 116.5(4) . . ?
C31 C14 C24 120.9(4) . . ?
C31 C14 H14 119.5 . . ?
C24 C14 H14 119.5 . . ?
F9 C15 F7 106.0(3) . . ?
F9 C15 F8 106.5(4) . . ?
F7 C15 F8 105.1(4) . . ?
F9 C15 C19 112.3(4) . . ?
F7 C15 C19 113.0(4) . . ?
F8 C15 C19 113.3(4) . . ?
N5 C16 O1I 110.1(3) . . ?
N5 C16 C33 130.5(4) . . ?
O1I C16 C33 119.4(4) . . ?
N8 C17 C9 121.1(4) . . ?
N8 C17 H17 119.4 . . ?
C9 C17 H17 119.4 . . ?
O2 C18 C41 117.8(4) . . ?
O2 C18 C33 126.1(4) . . ?
C41 C18 C33 116.0(4) . . ?
C21 N4 C52 116.4(4) . . ?
C42 C19 C8 121.9(4) . . ?
C42 C19 C15 115.4(4) . . ?
C8 C19 C15 122.6(4) . . ?
F10 C20 F2 105.4(3) . . ?
F10 C20 F1 105.7(4) . . ?
F2 C20 F1 105.9(4) . . ?
F10 C20 C28 113.5(4) . . ?
F2 C20 C28 114.0(4) . . ?
F1 C20 C28 111.7(3) . . ?
N4 C21 N3 124.9(4) . . ?
N4 C21 C10 121.3(4) . . ?
N3 C21 C10 113.7(4) . . ?
F5 C22 F3 106.5(3) . . ?
F5 C22 F6 106.2(3) . . ?
F3 C22 F6 105.0(3) . . ?
F5 C22 C24 112.2(4) . . ?
F3 C22 C24 113.6(3) . . ?
F6 C22 C24 112.7(4) . . ?
C44 C23 C5 119.0(4) . . ?
C44 C23 C64 120.2(4) . . ?
C5 C23 C64 120.7(4) . . ?
C14 C24 C3 122.5(4) . . ?
C14 C24 C22 115.3(4) . . ?
C3 C24 C22 122.1(4) . . ?
N2 C25 N1 124.4(4) . . ?
N2 C25 C13 121.7(4) . . ?
N1 C25 C13 113.8(4) . . ?
C10 C26 C54 118.9(4) . . ?
C10 C26 H26 120.6 . . ?
C54 C26 H26 120.6 . . ?
N6 C27 O1I 113.1(4) . . ?
N6 C27 C58 128.5(4) . . ?
O1I C27 C58 118.4(4) . . ?
C44 C28 C0 122.5(4) . . ?
C44 C28 C20 114.5(4) . . ?
C0 C28 C20 122.8(4) . . ?
C60 C29 C32 120.6(4) . . ?
C60 C29 C48 118.8(4) . . ?
C32 C29 C48 120.5(4) . . ?
N3 C30 C56 121.5(4) . . ?
N3 C30 H30 119.2 . . ?
C56 C30 H30 119.2 . . ?
C7 C31 C14 119.9(4) . . ?
C7 C31 C46 121.1(4) . . ?
C14 C31 C46 119.0(4) . . ?
O4 C32 C36 117.1(4) . . ?
O4 C32 C29 126.9(4) . . ?
C36 C32 C29 116.0(4) . . ?
C62 C33 C18 120.3(4) . . ?
C62 C33 C16 119.1(4) . . ?
C18 C33 C16 120.5(4) . . ?
C39 C34 C51 117.5(4) . . ?
C39 C34 H34 121.2 . . ?
C51 C34 H34 121.2 . . ?
N9 C35 C47 120.9(4) . . ?
N9 C35 H35 119.6 . . ?
C47 C35 H35 119.6 . . ?
C45 C36 C32 122.4(4) . . ?
C45 C36 H36 118.8 . . ?
C32 C36 H36 118.8 . . ?
C40 C37 C6 122.2(4) . . ?
C40 C37 C61 115.2(4) . . ?
C6 C37 C61 122.5(4) . . ?
C55 C38 C13 119.2(4) . . ?
C55 C38 H38 120.4 . . ?
C13 C38 H38 120.4 . . ?
N1 C39 C34 120.8(4) . . ?
N1 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C55 C40 C37 120.8(4) . . ?
C55 C40 H40 119.6 . . ?
C37 C40 H40 119.6 . . ?
C63 C41 C18 121.8(4) . . ?
C63 C41 H41 119.1 . . ?
C18 C41 H41 119.1 . . ?
C54 C42 C19 121.4(4) . . ?
C54 C42 H42 119.3 . . ?
C19 C42 H42 119.3 . . ?
N12 C43 O3N 113.4(4) . . ?
N12 C43 C50 125.3(4) . . ?
O3N C43 C50 121.3(4) . . ?
C23 C44 C28 121.5(4) . . ?
C23 C44 H44 119.2 . . ?
C28 C44 H44 119.2 . . ?
C36 C45 C59 121.1(5) . . ?
C36 C45 H45 119.4 . . ?
C59 C45 H45 119.4 . . ?
F15 C46 F11 106.7(4) . . ?
F15 C46 F4 105.5(4) . . ?
F11 C46 F4 105.8(4) . . ?
F15 C46 C31 113.6(4) . . ?
F11 C46 C31 111.8(4) . . ?
F4 C46 C31 112.7(4) . . ?
C35 C47 C02 117.3(4) . . ?
C35 C47 H47 121.3 . . ?
C02 C47 H47 121.3 . . ?
N11 C48 O3N 110.3(4) . . ?
N11 C48 C29 129.4(4) . . ?
O3N C48 C29 120.2(4) . . ?
C62 C49 C63 118.9(4) . . ?
C62 C49 H49 120.6 . . ?
C63 C49 H49 120.6 . . ?
C70 C50 C53 121.0(5) . . ?
C70 C50 C43 118.3(5) . . ?
C53 C50 C43 120.5(5) . . ?
N2 C51 C34 122.9(5) . . ?
N2 C51 H51 118.5 . . ?
C34 C51 H51 118.5 . . ?
N4 C52 C56 123.2(5) . . ?
N4 C52 H52 118.4 . . ?
C56 C52 H52 118.4 . . ?
C50 C53 C71 117.2(6) . . ?
C50 C53 H53 121.4 . . ?
C71 C53 H53 121.4 . . ?
C42 C54 C26 119.3(4) . . ?
C42 C54 C66 119.5(4) . . ?
C26 C54 C66 121.2(4) . . ?
N10 C02 C47 122.7(4) . . ?
N10 C02 H02 118.7 . . ?
C47 C02 H02 118.7 . . ?
C40 C55 C38 119.7(4) . . ?
C40 C55 C68 121.8(5) . . ?
C38 C55 C68 118.4(5) . . ?
C30 C56 C52 116.9(4) . . ?
C30 C56 H56 121.5 . . ?
C52 C56 H56 121.5 . . ?
C65 C57 C58 119.1(6) . . ?
C65 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C67 C58 C57 121.8(5) . . ?
C67 C58 C27 118.0(5) . . ?
C57 C58 C27 120.2(5) . . ?
C60 C59 C45 118.8(5) . . ?
C60 C59 H59 120.6 . . ?
C45 C59 H59 120.6 . . ?
C59 C60 C29 121.1(4) . . ?
C59 C60 H60 119.4 . . ?
C29 C60 H60 119.4 . . ?
F12 C61 F13 106.5(4) . . ?
F12 C61 F14 104.5(4) . . ?
F13 C61 F14 105.2(4) . . ?
F12 C61 C37 113.7(4) . . ?
F13 C61 C37 113.4(4) . . ?
F14 C61 C37 112.8(4) . . ?
C49 C62 C33 121.3(4) . . ?
C49 C62 H62 119.3 . . ?
C33 C62 H62 119.3 . . ?
C41 C63 C49 121.4(4) . . ?
C41 C63 H63 119.3 . . ?
C49 C63 H63 119.3 . . ?
F19 C64 F16 107.8(4) . . ?
F19 C64 F21 104.8(5) . . ?
F16 C64 F21 105.0(5) . . ?
F19 C64 C23 113.4(4) . . ?
F16 C64 C23 113.2(5) . . ?
F21 C64 C23 111.9(4) . . ?
C69 C65 C57 119.6(6) . . ?
C69 C65 H65 120.2 . . ?
C57 C65 H65 120.2 . . ?
F20 C66 F17 107.1(4) . . ?
F20 C66 F18 105.2(5) . . ?
F17 C66 F18 104.0(4) . . ?
F20 C66 C54 114.3(4) . . ?
F17 C66 C54 112.9(5) . . ?
F18 C66 C54 112.6(4) . . ?
C58 C67 C72 117.6(6) . . ?
C58 C67 H67 121.2 . . ?
C72 C67 H67 121.2 . . ?
F23 C68 F24 106.1(5) . . ?
F23 C68 F22 102.3(6) . . ?
F24 C68 F22 105.0(6) . . ?
F23 C68 C55 115.0(5) . . ?
F24 C68 C55 115.0(5) . . ?
F22 C68 C55 112.2(5) . . ?
C72 C69 C65 121.9(6) . . ?
C72 C69 H69 119.1 . . ?
C65 C69 H69 119.1 . . ?
C74 C70 C50 120.4(6) . . ?
C74 C70 H70 119.8 . . ?
C50 C70 H70 119.8 . . ?
C73 C71 C53 120.4(6) . . ?
C73 C71 H71 119.8 . . ?
C53 C71 H71 119.8 . . ?
C69 C72 C67 120.0(6) . . ?
C69 C72 H72 120.0 . . ?
C67 C72 H72 120.0 . . ?
C74 C73 C71 121.6(6) . . ?
C74 C73 H73 119.2 . . ?
C71 C73 H73 119.2 . . ?
C73 C74 C70 119.3(7) . . ?
C73 C74 H74 120.3 . . ?
C70 C74 H74 120.3 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.84
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.759
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.129
####################################################################### 
# 
# 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_hhb
_database_code_depnum_ccdc_archive 'CCDC 1830699'
_audit_update_record             
;
2018-03-19 deposited with the CCDC.
2018-10-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H17 F12 Ir N8 O2'
_chemical_formula_weight         1013.78

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'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1801(5)
_cell_length_b                   10.4639(5)
_cell_length_c                   19.0893(9)
_cell_angle_alpha                77.9680(10)
_cell_angle_beta                 81.7620(10)
_cell_angle_gamma                65.3410(10)
_cell_volume                     1803.79(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5062
_cell_measurement_theta_min      2.186
_cell_measurement_theta_max      25.85

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.867
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    3.810
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12443
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.093
_diffrn_reflns_theta_max         27.626
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8290
_reflns_number_gt                7145
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8290
_refine_ls_number_parameters     532
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0381
_refine_ls_wR_factor_ref         0.1358
_refine_ls_wR_factor_gt          0.1085
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.58636(2) 0.51798(2) 0.28881(2) 0.02700(9) Uani 1 1 d . . . . .
F1 F 0.9396(5) 0.3372(6) 0.3512(3) 0.0693(14) Uani 1 1 d . . . . .
F2 F 0.9480(7) 0.5358(7) 0.2988(4) 0.0891(19) Uani 1 1 d . . . . .
F3 F 1.1283(5) 0.3387(8) 0.2860(3) 0.090(2) Uani 1 1 d . . . . .
F4 F 1.1777(7) 0.3655(8) 0.0398(3) 0.089(2) Uani 1 1 d . . . . .
F5 F 1.1731(7) 0.1597(6) 0.0681(3) 0.090(2) Uani 1 1 d . . . . .
F6 F 1.0389(6) 0.3130(7) -0.0090(3) 0.0844(19) Uani 1 1 d . . . . .
F7 F 0.6607(5) 0.1868(4) 0.2392(2) 0.0513(10) Uani 1 1 d . . . . .
F8 F 0.4506(5) 0.2228(5) 0.2919(3) 0.0592(12) Uani 1 1 d . . . . .
F9 F 0.6240(6) 0.0158(4) 0.3084(2) 0.0627(14) Uani 1 1 d . . . . .
F10 F 0.8531(10) -0.1253(8) 0.5208(5) 0.140(3) Uani 1 1 d . . . . .
F12 F 0.6449(11) -0.0728(8) 0.5528(4) 0.116(3) Uani 1 1 d . . . . .
F24 F 0.7651(14) 0.0097(8) 0.5959(4) 0.173(4) Uani 1 1 d . U . . .
O1 O 0.4315(5) 0.9401(5) 0.1758(3) 0.0447(12) Uani 1 1 d . . . . .
O2 O 0.3800(5) 0.6129(5) 0.3399(2) 0.0384(10) Uani 1 1 d . . . . .
N1 N 1.0170(6) 0.3569(6) 0.1721(3) 0.0409(13) Uani 1 1 d . . . . .
N2 N 0.6676(7) 0.0891(6) 0.4191(3) 0.0395(13) Uani 1 1 d . . . . .
N3 N 0.6556(7) 0.5716(5) 0.3685(3) 0.0354(12) Uani 1 1 d . . . . .
N4 N 0.7029(9) 0.5038(7) 0.4920(3) 0.061(2) Uani 1 1 d . . . . .
N5 N 0.4930(6) 0.4838(5) 0.2103(3) 0.0297(10) Uani 1 1 d . . . . .
N6 N 0.5356(6) 0.4479(7) 0.0890(3) 0.0423(13) Uani 1 1 d . . . . .
N7 N 0.5420(6) 0.7184(5) 0.2264(3) 0.0307(10) Uani 1 1 d . . . . .
N8 N 0.6481(6) 0.7598(6) 0.1829(3) 0.0364(11) Uani 1 1 d . . . . .
C4 C 0.7668(6) 0.4355(5) 0.2235(3) 0.0248(11) Uani 1 1 d . . . . .
C5 C 0.6294(6) 0.3355(6) 0.3622(3) 0.0287(12) Uani 1 1 d . . . . .
C17 C 0.9741(7) 0.3498(7) 0.1100(4) 0.0402(15) Uani 1 1 d . . . . .
C24 C 0.7306(6) 0.4256(6) 0.1570(3) 0.0284(11) Uani 1 1 d . . . . .
C29 C 0.3031(7) 0.4899(9) 0.1498(4) 0.0490(18) Uani 1 1 d . . . . .
H29 H 0.2083 0.4992 0.1493 0.059 Uiso 1 1 calc R U . . .
C32 C 0.2714(7) 0.7295(7) 0.3145(4) 0.0387(14) Uani 1 1 d . . . . .
C38 C 0.6335(7) 0.1958(6) 0.3632(3) 0.0310(12) Uani 1 1 d . . . . .
C39 C 0.8330(6) 0.3823(7) 0.1004(3) 0.0345(13) Uani 1 1 d . . . . .
H39 H 0.8057 0.3758 0.0572 0.041 Uiso 1 1 calc R U . . .
C40 C 0.5790(6) 0.4554(6) 0.1495(3) 0.0281(11) Uani 1 1 d . . . . .
C43 C 0.2823(7) 0.8386(7) 0.2589(4) 0.0397(14) Uani 1 1 d . . . . .
C54 C 0.1556(9) 0.9615(9) 0.2387(5) 0.068(3) Uani 1 1 d . . . . .
H54 H 0.1638 1.0323 0.2020 0.081 Uiso 1 1 calc R U . . .
C57 C 0.1329(8) 0.7500(8) 0.3474(4) 0.0455(16) Uani 1 1 d . . . . .
H57 H 0.1214 0.6785 0.3825 0.055 Uiso 1 1 calc R U . . .
C62 C 0.6666(8) 0.3462(7) 0.4289(3) 0.0379(14) Uani 1 1 d . . . . .
C71 C 1.0923(8) 0.2967(9) 0.0532(4) 0.0501(18) Uani 1 1 d . . . . .
C83 C 0.0133(9) 0.8748(10) 0.3284(6) 0.068(3) Uani 1 1 d . . . . .
H83 H -0.0754 0.8899 0.3539 0.081 Uiso 1 1 calc R U . . .
C103 C 0.0247(10) 0.9786(11) 0.2708(6) 0.083(3) Uani 1 1 d . . . . .
H103 H -0.0573 1.0580 0.2553 0.100 Uiso 1 1 calc R U . . .
C104 C 0.5772(7) 0.8909(7) 0.1547(4) 0.0391(14) Uani 1 1 d . . . . .
C107 C 0.6991(9) 0.2394(7) 0.4873(4) 0.0492(18) Uani 1 1 d . . . . .
H107 H 0.7194 0.2528 0.5305 0.059 Uiso 1 1 calc R U . . .
C108 C 0.9186(7) 0.3974(6) 0.2262(3) 0.0313(12) Uani 1 1 d . . . . .
C110 C 0.3558(7) 0.4993(7) 0.2118(4) 0.0374(14) Uani 1 1 d . . . . .
H110 H 0.2958 0.5160 0.2534 0.045 Uiso 1 1 calc R U . . .
C111 C 0.4175(7) 0.8288(6) 0.2233(4) 0.0376(14) Uani 1 1 d . . . . .
C113 C 0.9849(8) 0.3978(10) 0.2901(4) 0.0516(19) Uani 1 1 d . . . . .
C114 C 0.7003(9) 0.1104(7) 0.4789(4) 0.0481(18) Uani 1 1 d . . . . .
C115 C 0.6741(8) 0.4835(6) 0.4309(3) 0.0355(14) Uani 1 1 d . . . . .
C116 C 0.6334(8) 0.9841(7) 0.1041(4) 0.0440(16) Uani 1 1 d . . . . .
C124 C 0.7360(15) -0.0104(10) 0.5395(5) 0.078(3) Uani 1 1 d . . . . .
C125 C 0.8319(12) 1.0490(11) 0.0590(6) 0.077(3) Uani 1 1 d . . . . .
H125 H 0.9257 1.0403 0.0622 0.092 Uiso 1 1 calc R U . . .
C128 C 0.5489(11) 1.0895(9) 0.0532(5) 0.063(2) Uani 1 1 d . . . . .
H128 H 0.4513 1.1081 0.0529 0.075 Uiso 1 1 calc R U . . .
C130 C 0.7520(14) 1.1461(10) 0.0071(7) 0.088(4) Uani 1 1 d . . . . .
H130 H 0.7928 1.1996 -0.0264 0.106 Uiso 1 1 calc R U . . .
C132 C 0.6104(13) 1.1674(9) 0.0028(5) 0.071(3) Uani 1 1 d . . . . .
H132 H 0.5563 1.2339 -0.0338 0.085 Uiso 1 1 calc R U . . .
C133 C 0.7055(12) 0.6356(8) 0.4910(4) 0.063(3) Uani 1 1 d . . . . .
H133 H 0.7190 0.6588 0.5332 0.076 Uiso 1 1 calc R U . . .
C135 C 0.7788(11) 0.9608(10) 0.1082(6) 0.066(2) Uani 1 1 d . . . . .
H135 H 0.8367 0.8898 0.1423 0.079 Uiso 1 1 calc R U . . .
C137 C 0.6887(11) 0.7303(8) 0.4297(4) 0.062(3) Uani 1 1 d . . . . .
H137 H 0.6948 0.8166 0.4294 0.075 Uiso 1 1 calc R U . . .
C142 C 0.6628(9) 0.7011(7) 0.3685(4) 0.0471(18) Uani 1 1 d . . . . .
H142 H 0.6500 0.7676 0.3265 0.057 Uiso 1 1 calc R U . . .
C143 C 0.5924(7) 0.1558(7) 0.3000(3) 0.0364(14) Uani 1 1 d . . . . .
C144 C 0.3969(8) 0.4666(9) 0.0899(4) 0.0475(18) Uani 1 1 d . . . . .
H144 H 0.3626 0.4636 0.0480 0.057 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 N3 2.030(5) . ?
Ir1 C4 2.035(6) . ?
Ir1 C5 2.041(6) . ?
Ir1 N5 2.047(5) . ?
Ir1 N7 2.084(5) . ?
Ir1 O2 2.105(4) . ?
F1 C113 1.325(10) . ?
F2 C113 1.371(10) . ?
F3 C113 1.324(9) . ?
F4 C71 1.311(10) . ?
F5 C71 1.313(9) . ?
F6 C71 1.325(9) . ?
F7 C143 1.318(8) . ?
F8 C143 1.332(8) . ?
F9 C143 1.341(7) . ?
F10 C124 1.362(14) . ?
F12 C124 1.311(13) . ?
F24 C124 1.237(10) . ?
O1 C111 1.364(8) . ?
O1 C104 1.380(8) . ?
O2 C32 1.314(8) . ?
N1 C108 1.335(8) . ?
N1 C17 1.346(9) . ?
N2 C114 1.321(8) . ?
N2 C38 1.337(8) . ?
N3 C115 1.330(8) . ?
N3 C142 1.387(8) . ?
N4 C115 1.320(8) . ?
N4 C133 1.387(9) . ?
N5 C110 1.334(9) . ?
N5 C40 1.357(8) . ?
N6 C40 1.321(8) . ?
N6 C144 1.340(9) . ?
N7 C111 1.310(8) . ?
N7 N8 1.423(7) . ?
N8 C104 1.293(8) . ?
C4 C24 1.408(8) . ?
C4 C108 1.432(8) . ?
C5 C62 1.417(8) . ?
C5 C38 1.441(8) . ?
C17 C39 1.362(9) . ?
C17 C71 1.501(9) . ?
C24 C39 1.396(8) . ?
C24 C40 1.464(7) . ?
C29 C144 1.374(10) . ?
C29 C110 1.405(10) . ?
C29 H29 0.9300 . ?
C32 C57 1.405(9) . ?
C32 C43 1.417(9) . ?
C38 C143 1.520(8) . ?
C39 H39 0.9300 . ?
C43 C111 1.418(10) . ?
C43 C54 1.420(10) . ?
C54 C103 1.341(13) . ?
C54 H54 0.9300 . ?
C57 C83 1.387(11) . ?
C57 H57 0.9300 . ?
C62 C107 1.371(9) . ?
C62 C115 1.479(8) . ?
C83 C103 1.404(14) . ?
C83 H83 0.9300 . ?
C103 H103 0.9300 . ?
C104 C116 1.458(9) . ?
C107 C114 1.386(9) . ?
C107 H107 0.9300 . ?
C108 C113 1.480(9) . ?
C110 H110 0.9300 . ?
C114 C124 1.482(10) . ?
C116 C128 1.379(11) . ?
C116 C135 1.407(12) . ?
C125 C130 1.341(16) . ?
C125 C135 1.391(13) . ?
C125 H125 0.9300 . ?
C128 C132 1.381(12) . ?
C128 H128 0.9300 . ?
C130 C132 1.376(16) . ?
C130 H130 0.9300 . ?
C132 H132 0.9300 . ?
C133 C137 1.347(11) . ?
C133 H133 0.9300 . ?
C135 H135 0.9300 . ?
C137 C142 1.354(10) . ?
C137 H137 0.9300 . ?
C142 H142 0.9300 . ?
C144 H144 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
N3 Ir1 C4 104.8(2) . . ?
N3 Ir1 C5 80.2(2) . . ?
C4 Ir1 C5 95.2(2) . . ?
N3 Ir1 N5 173.1(2) . . ?
C4 Ir1 N5 81.2(2) . . ?
C5 Ir1 N5 102.9(2) . . ?
N3 Ir1 N7 91.8(2) . . ?
C4 Ir1 N7 89.3(2) . . ?
C5 Ir1 N7 171.6(2) . . ?
N5 Ir1 N7 84.71(19) . . ?
N3 Ir1 O2 84.2(2) . . ?
C4 Ir1 O2 169.94(19) . . ?
C5 Ir1 O2 90.7(2) . . ?
N5 Ir1 O2 89.6(2) . . ?
N7 Ir1 O2 85.83(19) . . ?
C111 O1 C104 104.4(5) . . ?
C32 O2 Ir1 127.2(4) . . ?
C108 N1 C17 119.3(5) . . ?
C114 N2 C38 118.9(5) . . ?
C115 N3 C142 116.0(6) . . ?
C115 N3 Ir1 116.6(4) . . ?
C142 N3 Ir1 126.5(5) . . ?
C115 N4 C133 115.5(6) . . ?
C110 N5 C40 119.0(5) . . ?
C110 N5 Ir1 126.2(5) . . ?
C40 N5 Ir1 114.5(4) . . ?
C40 N6 C144 116.3(6) . . ?
C111 N7 N8 108.5(5) . . ?
C111 N7 Ir1 127.1(5) . . ?
N8 N7 Ir1 124.3(4) . . ?
C104 N8 N7 104.7(5) . . ?
C24 C4 C108 112.6(5) . . ?
C24 C4 Ir1 111.2(4) . . ?
C108 C4 Ir1 135.9(4) . . ?
C62 C5 C38 111.0(5) . . ?
C62 C5 Ir1 113.1(4) . . ?
C38 C5 Ir1 135.9(4) . . ?
N1 C17 C39 122.2(6) . . ?
N1 C17 C71 115.9(6) . . ?
C39 C17 C71 121.8(6) . . ?
C39 C24 C4 123.1(5) . . ?
C39 C24 C40 119.5(5) . . ?
C4 C24 C40 117.3(5) . . ?
C144 C29 C110 117.4(6) . . ?
C144 C29 H29 121.3 . . ?
C110 C29 H29 121.3 . . ?
O2 C32 C57 116.9(6) . . ?
O2 C32 C43 125.8(6) . . ?
C57 C32 C43 117.3(6) . . ?
N2 C38 C5 125.3(6) . . ?
N2 C38 C143 112.2(5) . . ?
C5 C38 C143 122.5(5) . . ?
C17 C39 C24 118.2(6) . . ?
C17 C39 H39 120.9 . . ?
C24 C39 H39 120.9 . . ?
N6 C40 N5 124.8(5) . . ?
N6 C40 C24 121.4(5) . . ?
N5 C40 C24 113.7(5) . . ?
C32 C43 C111 121.5(6) . . ?
C32 C43 C54 119.6(7) . . ?
C111 C43 C54 118.9(7) . . ?
C103 C54 C43 122.0(8) . . ?
C103 C54 H54 119.0 . . ?
C43 C54 H54 119.0 . . ?
C83 C57 C32 121.2(7) . . ?
C83 C57 H57 119.4 . . ?
C32 C57 H57 119.4 . . ?
C107 C62 C5 124.7(6) . . ?
C107 C62 C115 120.7(6) . . ?
C5 C62 C115 114.5(5) . . ?
F4 C71 F5 108.2(7) . . ?
F4 C71 F6 105.4(7) . . ?
F5 C71 F6 104.8(7) . . ?
F4 C71 C17 113.1(7) . . ?
F5 C71 C17 113.3(7) . . ?
F6 C71 C17 111.5(6) . . ?
C57 C83 C103 120.6(8) . . ?
C57 C83 H83 119.7 . . ?
C103 C83 H83 119.7 . . ?
C54 C103 C83 119.0(8) . . ?
C54 C103 H103 120.5 . . ?
C83 C103 H103 120.5 . . ?
N8 C104 O1 112.6(6) . . ?
N8 C104 C116 127.6(6) . . ?
O1 C104 C116 119.8(6) . . ?
C62 C107 C114 117.0(6) . . ?
C62 C107 H107 121.5 . . ?
C114 C107 H107 121.5 . . ?
N1 C108 C4 124.6(5) . . ?
N1 C108 C113 111.9(6) . . ?
C4 C108 C113 123.4(6) . . ?
N5 C110 C29 119.2(7) . . ?
N5 C110 H110 120.4 . . ?
C29 C110 H110 120.4 . . ?
N7 C111 O1 109.7(6) . . ?
N7 C111 C43 128.5(6) . . ?
O1 C111 C43 121.8(6) . . ?
F3 C113 F1 107.6(7) . . ?
F3 C113 F2 105.5(7) . . ?
F1 C113 F2 105.1(7) . . ?
F3 C113 C108 114.3(6) . . ?
F1 C113 C108 114.1(6) . . ?
F2 C113 C108 109.5(7) . . ?
N2 C114 C107 123.1(6) . . ?
N2 C114 C124 116.9(6) . . ?
C107 C114 C124 120.0(6) . . ?
N4 C115 N3 127.3(6) . . ?
N4 C115 C62 118.2(6) . . ?
N3 C115 C62 114.5(5) . . ?
C128 C116 C135 121.0(8) . . ?
C128 C116 C104 121.6(7) . . ?
C135 C116 C104 117.3(7) . . ?
F24 C124 F12 110.5(10) . . ?
F24 C124 F10 105.3(11) . . ?
F12 C124 F10 96.3(8) . . ?
F24 C124 C114 117.1(7) . . ?
F12 C124 C114 114.5(9) . . ?
F10 C124 C114 110.7(9) . . ?
C130 C125 C135 122.0(11) . . ?
C130 C125 H125 119.0 . . ?
C135 C125 H125 119.0 . . ?
C132 C128 C116 119.4(9) . . ?
C132 C128 H128 120.3 . . ?
C116 C128 H128 120.3 . . ?
C125 C130 C132 120.8(9) . . ?
C125 C130 H130 119.6 . . ?
C132 C130 H130 119.6 . . ?
C130 C132 C128 119.7(9) . . ?
C130 C132 H132 120.1 . . ?
C128 C132 H132 120.1 . . ?
C137 C133 N4 120.6(7) . . ?
C137 C133 H133 119.7 . . ?
N4 C133 H133 119.7 . . ?
C125 C135 C116 116.9(10) . . ?
C125 C135 H135 121.6 . . ?
C116 C135 H135 121.6 . . ?
C133 C137 C142 120.6(6) . . ?
C133 C137 H137 119.7 . . ?
C142 C137 H137 119.7 . . ?
C137 C142 N3 119.8(7) . . ?
C137 C142 H142 120.1 . . ?
N3 C142 H142 120.1 . . ?
F7 C143 F8 108.0(5) . . ?
F7 C143 F9 106.1(6) . . ?
F8 C143 F9 106.6(5) . . ?
F7 C143 C38 112.5(5) . . ?
F8 C143 C38 110.9(6) . . ?
F9 C143 C38 112.3(5) . . ?
N6 C144 C29 123.2(6) . . ?
N6 C144 H144 118.4 . . ?
C29 C144 H144 118.4 . . ?

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
C111 N7 N8 C104 -2.5(7) . . . . ?
Ir1 N7 N8 C104 -178.8(4) . . . . ?
C108 N1 C17 C39 -0.1(10) . . . . ?
C108 N1 C17 C71 -177.1(6) . . . . ?
C108 C4 C24 C39 0.3(8) . . . . ?
Ir1 C4 C24 C39 175.2(5) . . . . ?
C108 C4 C24 C40 177.1(5) . . . . ?
Ir1 C4 C24 C40 -8.1(6) . . . . ?
Ir1 O2 C32 C57 161.5(5) . . . . ?
Ir1 O2 C32 C43 -21.1(10) . . . . ?
C114 N2 C38 C5 0.2(11) . . . . ?
C114 N2 C38 C143 -177.5(7) . . . . ?
C62 C5 C38 N2 0.0(9) . . . . ?
Ir1 C5 C38 N2 179.0(5) . . . . ?
C62 C5 C38 C143 177.4(6) . . . . ?
Ir1 C5 C38 C143 -3.6(10) . . . . ?
N1 C17 C39 C24 0.6(10) . . . . ?
C71 C17 C39 C24 177.5(6) . . . . ?
C4 C24 C39 C17 -0.7(9) . . . . ?
C40 C24 C39 C17 -177.4(6) . . . . ?
C144 N6 C40 N5 -1.8(10) . . . . ?
C144 N6 C40 C24 175.1(6) . . . . ?
C110 N5 C40 N6 3.3(10) . . . . ?
Ir1 N5 C40 N6 -171.0(5) . . . . ?
C110 N5 C40 C24 -173.7(6) . . . . ?
Ir1 N5 C40 C24 12.0(6) . . . . ?
C39 C24 C40 N6 -2.8(9) . . . . ?
C4 C24 C40 N6 -179.7(6) . . . . ?
C39 C24 C40 N5 174.4(5) . . . . ?
C4 C24 C40 N5 -2.5(8) . . . . ?
O2 C32 C43 C111 1.6(11) . . . . ?
C57 C32 C43 C111 179.0(7) . . . . ?
O2 C32 C43 C54 -177.7(7) . . . . ?
C57 C32 C43 C54 -0.3(11) . . . . ?
C32 C43 C54 C103 0.3(15) . . . . ?
C111 C43 C54 C103 -179.0(10) . . . . ?
O2 C32 C57 C83 174.8(8) . . . . ?
C43 C32 C57 C83 -2.9(11) . . . . ?
C38 C5 C62 C107 -1.3(10) . . . . ?
Ir1 C5 C62 C107 179.4(6) . . . . ?
C38 C5 C62 C115 176.3(6) . . . . ?
Ir1 C5 C62 C115 -2.9(8) . . . . ?
N1 C17 C71 F4 -52.3(10) . . . . ?
C39 C17 C71 F4 130.7(8) . . . . ?
N1 C17 C71 F5 71.3(9) . . . . ?
C39 C17 C71 F5 -105.7(9) . . . . ?
N1 C17 C71 F6 -170.8(7) . . . . ?
C39 C17 C71 F6 12.2(11) . . . . ?
C32 C57 C83 C103 6.2(15) . . . . ?
C43 C54 C103 C83 2.8(18) . . . . ?
C57 C83 C103 C54 -6.1(18) . . . . ?
N7 N8 C104 O1 -0.3(7) . . . . ?
N7 N8 C104 C116 -178.4(7) . . . . ?
C111 O1 C104 N8 2.9(8) . . . . ?
C111 O1 C104 C116 -178.9(6) . . . . ?
C5 C62 C107 C114 2.4(12) . . . . ?
C115 C62 C107 C114 -175.1(7) . . . . ?
C17 N1 C108 C4 -0.3(10) . . . . ?
C17 N1 C108 C113 179.5(7) . . . . ?
C24 C4 C108 N1 0.2(8) . . . . ?
Ir1 C4 C108 N1 -173.0(5) . . . . ?
C24 C4 C108 C113 -179.6(6) . . . . ?
Ir1 C4 C108 C113 7.3(10) . . . . ?
C40 N5 C110 C29 -1.9(10) . . . . ?
Ir1 N5 C110 C29 171.7(5) . . . . ?
C144 C29 C110 N5 -0.7(11) . . . . ?
N8 N7 C111 O1 4.4(7) . . . . ?
Ir1 N7 C111 O1 -179.4(4) . . . . ?
N8 N7 C111 C43 -178.7(7) . . . . ?
Ir1 N7 C111 C43 -2.5(10) . . . . ?
C104 O1 C111 N7 -4.4(7) . . . . ?
C104 O1 C111 C43 178.4(6) . . . . ?
C32 C43 C111 N7 11.2(11) . . . . ?
C54 C43 C111 N7 -169.5(8) . . . . ?
C32 C43 C111 O1 -172.2(6) . . . . ?
C54 C43 C111 O1 7.1(11) . . . . ?
N1 C108 C113 F3 -9.7(10) . . . . ?
C4 C108 C113 F3 170.1(7) . . . . ?
N1 C108 C113 F1 -134.1(7) . . . . ?
C4 C108 C113 F1 45.7(10) . . . . ?
N1 C108 C113 F2 108.4(7) . . . . ?
C4 C108 C113 F2 -71.8(9) . . . . ?
C38 N2 C114 C107 1.0(13) . . . . ?
C38 N2 C114 C124 179.5(8) . . . . ?
C62 C107 C114 N2 -2.2(13) . . . . ?
C62 C107 C114 C124 179.4(9) . . . . ?
C133 N4 C115 N3 4.0(13) . . . . ?
C133 N4 C115 C62 -178.7(8) . . . . ?
C142 N3 C115 N4 -2.3(12) . . . . ?
Ir1 N3 C115 N4 -172.2(7) . . . . ?
C142 N3 C115 C62 -179.6(6) . . . . ?
Ir1 N3 C115 C62 10.5(8) . . . . ?
C107 C62 C115 N4 -4.7(11) . . . . ?
C5 C62 C115 N4 177.6(7) . . . . ?
C107 C62 C115 N3 172.9(7) . . . . ?
C5 C62 C115 N3 -4.8(9) . . . . ?
N8 C104 C116 C128 148.8(8) . . . . ?
O1 C104 C116 C128 -29.2(11) . . . . ?
N8 C104 C116 C135 -30.3(11) . . . . ?
O1 C104 C116 C135 151.8(7) . . . . ?
N2 C114 C124 F24 -179.2(12) . . . . ?
C107 C114 C124 F24 -0.7(18) . . . . ?
N2 C114 C124 F12 -47.4(14) . . . . ?
C107 C114 C124 F12 131.1(10) . . . . ?
N2 C114 C124 F10 60.1(12) . . . . ?
C107 C114 C124 F10 -121.4(10) . . . . ?
C135 C116 C128 C132 4.1(14) . . . . ?
C104 C116 C128 C132 -174.9(8) . . . . ?
C135 C125 C130 C132 3.4(17) . . . . ?
C125 C130 C132 C128 1.0(16) . . . . ?
C116 C128 C132 C130 -4.7(14) . . . . ?
C115 N4 C133 C137 -4.1(15) . . . . ?
C130 C125 C135 C116 -3.9(15) . . . . ?
C128 C116 C135 C125 0.1(13) . . . . ?
C104 C116 C135 C125 179.1(8) . . . . ?
N4 C133 C137 C142 2.8(17) . . . . ?
C133 C137 C142 N3 -0.9(15) . . . . ?
C115 N3 C142 C137 0.5(12) . . . . ?
Ir1 N3 C142 C137 169.2(7) . . . . ?
N2 C38 C143 F7 -131.0(6) . . . . ?
C5 C38 C143 F7 51.2(8) . . . . ?
N2 C38 C143 F8 107.8(6) . . . . ?
C5 C38 C143 F8 -69.9(8) . . . . ?
N2 C38 C143 F9 -11.4(8) . . . . ?
C5 C38 C143 F9 170.9(6) . . . . ?
C40 N6 C144 C29 -1.1(12) . . . . ?
C110 C29 C144 N6 2.3(12) . . . . ?

_refine_diff_density_max         1.257
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.157

