# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry B.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1523226'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-06-15 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         'C48 H29 F10 Ir N5 P'
_chemical_formula_sum            'C48 H29 F10 Ir N5 P'
_chemical_formula_weight         1088.93

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'

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

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

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

_cell_length_a                   9.6327(4)
_cell_length_b                   9.8230(4)
_cell_length_c                   23.0384(9)
_cell_angle_alpha                83.2220(10)
_cell_angle_beta                 79.9150(10)
_cell_angle_gamma                79.3610(10)
_cell_volume                     2101.08(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             1068
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.176
_exptl_absorpt_coefficient_mu    3.302
_shelx_estimated_absorpt_T_min   0.555
_shelx_estimated_absorpt_T_max   0.594
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.656
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS-2014/5'(Bruker,2014/5)
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22030
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.657
_diffrn_reflns_theta_max         27.510
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             9514
_reflns_number_gt                8514
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0152P)²+2.3546P] 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         9514
_refine_ls_number_parameters     586
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0515
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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_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 0.55044(2) 0.86734(2) 0.80546(2) 0.01460(4) Uani 1 1 d . . . . .
P1 P 0.79992(8) 0.37146(8) 0.67394(3) 0.01704(17) Uani 1 1 d . . . . .
F9 F 0.79662(18) 0.52679(18) 0.68989(8) 0.0242(4) Uani 1 1 d . . . . .
F6 F 0.67543(19) 0.3511(2) 0.72813(8) 0.0302(4) Uani 1 1 d . . . . .
F10 F 0.6830(2) 0.43024(19) 0.63169(8) 0.0317(5) Uani 1 1 d . . . . .
F4 F 0.01142(19) 1.1005(2) 0.85946(10) 0.0439(6) Uani 1 1 d . . . . .
F7 F 0.8029(2) 0.21817(19) 0.65690(9) 0.0362(5) Uani 1 1 d . . . . .
N4 N 0.5410(2) 0.7824(2) 0.72178(10) 0.0131(5) Uani 1 1 d . . . . .
F3 F 0.1412(2) 0.6890(3) 0.97475(8) 0.0485(6) Uani 1 1 d . . . . .
N3 N 0.7526(2) 0.8867(3) 0.75213(10) 0.0152(5) Uani 1 1 d . . . . .
N2 N 0.4415(2) 1.0470(3) 0.76934(11) 0.0191(6) Uani 1 1 d . . . . .
F5 F 0.9248(2) 0.3943(2) 0.61943(8) 0.0359(5) Uani 1 1 d . . . . .
F1 F 0.5687(3) 1.2487(2) 0.95337(10) 0.0508(6) Uani 1 1 d . . . . .
F2 F 0.7677(2) 0.7892(3) 1.00312(9) 0.0462(6) Uani 1 1 d . . . . .
F8 F 0.9164(2) 0.3149(2) 0.71592(10) 0.0413(5) Uani 1 1 d . . . . .
N1 N 0.6467(2) 0.6878(3) 0.84603(10) 0.0187(6) Uani 1 1 d . . . . .
N5 N 0.6211(2) 0.7955(2) 0.62515(10) 0.0129(5) Uani 1 1 d . . . . .
C29 C 0.4473(3) 0.7324(3) 0.69323(12) 0.0132(6) Uani 1 1 d . . . . .
C12 C 0.3556(3) 0.8659(3) 0.85425(12) 0.0195(7) Uani 1 1 d . . . . .
C27 C 0.7701(3) 0.8629(3) 0.69412(12) 0.0124(6) Uani 1 1 d . . . . .
C42 C 0.4945(3) 0.7421(3) 0.63300(12) 0.0129(6) Uani 1 1 d . . . . .
C30 C 0.3219(3) 0.6735(3) 0.71824(13) 0.0148(6) Uani 1 1 d . . . . .
C28 C 0.6451(3) 0.8161(3) 0.67949(12) 0.0120(6) Uani 1 1 d . . . . .
C31 C 0.2808(3) 0.6461(3) 0.77914(13) 0.0197(7) Uani 1 1 d . . . . .
H31 H 0.3398 0.6630 0.8056 0.024 Uiso 1 1 calc R U . . .
C1 C 0.5943(3) 0.9426(4) 0.87603(14) 0.0239(7) Uani 1 1 d . . . . .
C26 C 0.8956(3) 0.8786(3) 0.65617(13) 0.0162(6) Uani 1 1 d . . . . .
H26 H 0.9061 0.8621 0.6157 0.019 Uiso 1 1 calc R U . . .
C41 C 0.4194(3) 0.7026(3) 0.59073(13) 0.0151(6) Uani 1 1 d . . . . .
C17 C 0.2504(3) 0.9793(3) 0.83919(14) 0.0220(7) Uani 1 1 d . . . . .
C35 C 0.2411(3) 0.6386(3) 0.67840(13) 0.0168(6) Uani 1 1 d . . . . .
C22 C 0.4997(3) 1.1287(3) 0.72375(14) 0.0241(7) Uani 1 1 d . . . . .
H22 H 0.6006 1.1129 0.7121 0.029 Uiso 1 1 calc R U . . .
C18 C 0.2977(3) 1.0747(3) 0.78886(14) 0.0215(7) Uani 1 1 d . . . . .
C25 C 1.0062(3) 0.9188(3) 0.67806(13) 0.0167(6) Uani 1 1 d . . . . .
H25 H 1.0928 0.9308 0.6526 0.020 Uiso 1 1 calc R U . . .
C13 C 0.3173(3) 0.7699(4) 0.90164(13) 0.0241(7) Uani 1 1 d . . . . .
H13 H 0.3863 0.6944 0.9137 0.029 Uiso 1 1 calc R U . . .
C11 C 0.6657(3) 0.5625(3) 0.82437(13) 0.0225(7) Uani 1 1 d . . . . .
H11 H 0.6289 0.5562 0.7893 0.027 Uiso 1 1 calc R U . . .
C40 C 0.4654(3) 0.7109(3) 0.52910(13) 0.0207(7) Uani 1 1 d . . . . .
H40 H 0.5515 0.7451 0.5132 0.025 Uiso 1 1 calc R U . . .
C24 C 0.9888(3) 0.9409(3) 0.73670(13) 0.0190(7) Uani 1 1 d . . . . .
H24 H 1.0636 0.9672 0.7526 0.023 Uiso 1 1 calc R U . . .
C4 C 0.6722(4) 1.0183(4) 0.97856(15) 0.0360(10) Uani 1 1 d . . . . .
H4 H 0.6989 1.0445 1.0129 0.043 Uiso 1 1 calc R U . . .
C43 C 0.7133(3) 0.8179(3) 0.56947(12) 0.0149(6) Uani 1 1 d . . . . .
C6 C 0.6661(3) 0.8402(4) 0.91437(13) 0.0251(8) Uani 1 1 d . . . . .
C36 C 0.2895(3) 0.6527(3) 0.61453(13) 0.0176(6) Uani 1 1 d . . . . .
C32 C 0.1568(3) 0.5953(3) 0.80139(14) 0.0267(8) Uani 1 1 d . . . . .
H32 H 0.1297 0.5783 0.8429 0.032 Uiso 1 1 calc R U . . .
C7 C 0.6966(3) 0.6986(4) 0.89692(13) 0.0251(8) Uani 1 1 d . . . . .
C37 C 0.2128(3) 0.6137(3) 0.57409(15) 0.0250(7) Uani 1 1 d . . . . .
H37 H 0.1254 0.5808 0.5887 0.030 Uiso 1 1 calc R U . . .
C15 C 0.0745(3) 0.8957(4) 0.91769(15) 0.0347(9) Uani 1 1 d . . . . .
H15 H -0.0198 0.9052 0.9392 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8608(3) 0.9244(3) 0.77243(13) 0.0186(7) Uani 1 1 d . . . . .
H23 H 0.8491 0.9405 0.8130 0.022 Uiso 1 1 calc R U . . .
C16 C 0.1142(3) 0.9906(4) 0.87214(15) 0.0303(8) Uani 1 1 d . . . . .
C14 C 0.1784(4) 0.7865(4) 0.93041(13) 0.0307(9) Uani 1 1 d . . . . .
C21 C 0.4183(4) 1.2336(4) 0.69381(17) 0.0335(8) Uani 1 1 d . . . . .
H21 H 0.4620 1.2894 0.6618 0.040 Uiso 1 1 calc R U . . .
C34 C 0.1131(3) 0.5882(3) 0.70268(14) 0.0211(7) Uani 1 1 d . . . . .
H34 H 0.0547 0.5673 0.6768 0.025 Uiso 1 1 calc R U . . .
C48 C 0.7078(3) 0.9508(3) 0.54147(13) 0.0211(7) Uani 1 1 d . . . . .
H48 H 0.6439 1.0270 0.5583 0.025 Uiso 1 1 calc R U . . .
C39 C 0.3876(3) 0.6703(3) 0.49183(14) 0.0248(7) Uani 1 1 d . . . . .
H39 H 0.4206 0.6754 0.4504 0.030 Uiso 1 1 calc R U . . .
C38 C 0.2606(4) 0.6218(3) 0.51443(15) 0.0279(8) Uani 1 1 d . . . . .
H38 H 0.2067 0.5941 0.4884 0.033 Uiso 1 1 calc R U . . .
C33 C 0.0711(3) 0.5689(3) 0.76269(15) 0.0255(7) Uani 1 1 d . . . . .
H33 H -0.0167 0.5373 0.7779 0.031 Uiso 1 1 calc R U . . .
C2 C 0.5630(3) 1.0812(4) 0.88919(15) 0.0292(8) Uani 1 1 d . . . . .
H2 H 0.5158 1.1510 0.8638 0.035 Uiso 1 1 calc R U . . .
C44 C 0.8042(3) 0.7057(3) 0.54617(13) 0.0186(6) Uani 1 1 d . . . . .
H44 H 0.8070 0.6155 0.5665 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6025(4) 1.1147(4) 0.94039(16) 0.0355(10) Uani 1 1 d . . . . .
C5 C 0.7010(3) 0.8840(4) 0.96497(14) 0.0333(9) Uani 1 1 d . . . . .
C20 C 0.2726(4) 1.2568(4) 0.71079(18) 0.0366(9) Uani 1 1 d . . . . .
H20 H 0.2137 1.3250 0.6890 0.044 Uiso 1 1 calc R U . . .
C10 C 0.7363(4) 0.4438(4) 0.85126(14) 0.0295(8) Uani 1 1 d . . . . .
H10 H 0.7492 0.3572 0.8349 0.035 Uiso 1 1 calc R U . . .
C45 C 0.8913(3) 0.7265(4) 0.49260(13) 0.0256(7) Uani 1 1 d . . . . .
H45 H 0.9532 0.6496 0.4755 0.031 Uiso 1 1 calc R U . . .
C8 C 0.7685(4) 0.5799(4) 0.92532(15) 0.0362(9) Uani 1 1 d . . . . .
H8 H 0.8041 0.5865 0.9606 0.043 Uiso 1 1 calc R U . . .
C19 C 0.2125(3) 1.1807(3) 0.75942(17) 0.0321(8) Uani 1 1 d . . . . .
H19 H 0.1126 1.2006 0.7730 0.038 Uiso 1 1 calc R U . . .
C47 C 0.7980(4) 0.9703(4) 0.48813(15) 0.0310(8) Uani 1 1 d . . . . .
H47 H 0.7970 1.0609 0.4684 0.037 Uiso 1 1 calc R U . . .
C46 C 0.8893(4) 0.8581(4) 0.46366(14) 0.0308(8) Uani 1 1 d . . . . .
H46 H 0.9504 0.8716 0.4271 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7881(4) 0.4531(4) 0.90246(16) 0.0383(9) Uani 1 1 d . . . . .
H9 H 0.8371 0.3725 0.9219 0.046 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 C1 2.002(3) . ?
Ir1 C12 2.014(3) . ?
Ir1 N1 2.038(3) . ?
Ir1 N2 2.045(3) . ?
Ir1 N3 2.141(2) . ?
Ir1 N4 2.211(2) . ?
P1 F8 1.589(2) . ?
P1 F7 1.594(2) . ?
P1 F6 1.5944(18) . ?
P1 F10 1.6004(19) . ?
P1 F9 1.6045(19) . ?
P1 F5 1.6054(19) . ?
F4 C16 1.365(4) . ?
N4 C28 1.329(3) . ?
N4 C29 1.392(3) . ?
F3 C14 1.363(4) . ?
N3 C23 1.340(3) . ?
N3 C27 1.360(3) . ?
N2 C22 1.350(4) . ?
N2 C18 1.366(4) . ?
F1 C3 1.352(4) . ?
F2 C5 1.355(4) . ?
N1 C11 1.352(4) . ?
N1 C7 1.365(4) . ?
N5 C28 1.356(3) . ?
N5 C42 1.390(3) . ?
N5 C43 1.446(3) . ?
C29 C42 1.380(4) . ?
C29 C30 1.436(4) . ?
C12 C13 1.401(4) . ?
C12 C17 1.415(4) . ?
C27 C26 1.384(4) . ?
C27 C28 1.469(4) . ?
C42 C41 1.436(4) . ?
C30 C31 1.398(4) . ?
C30 C35 1.410(4) . ?
C31 C32 1.373(4) . ?
C31 H31 0.9500 . ?
C1 C2 1.396(5) . ?
C1 C6 1.421(5) . ?
C26 C25 1.391(4) . ?
C26 H26 0.9500 . ?
C41 C40 1.409(4) . ?
C41 C36 1.424(4) . ?
C17 C16 1.388(4) . ?
C17 C18 1.465(4) . ?
C35 C34 1.413(4) . ?
C35 C36 1.462(4) . ?
C22 C21 1.369(5) . ?
C22 H22 0.9500 . ?
C18 C19 1.389(5) . ?
C25 C24 1.370(4) . ?
C25 H25 0.9500 . ?
C13 C14 1.375(4) . ?
C13 H13 0.9500 . ?
C11 C10 1.375(5) . ?
C11 H11 0.9500 . ?
C40 C39 1.369(4) . ?
C40 H40 0.9500 . ?
C24 C23 1.382(4) . ?
C24 H24 0.9500 . ?
C4 C5 1.359(5) . ?
C4 C3 1.377(5) . ?
C4 H4 0.9500 . ?
C43 C44 1.374(4) . ?
C43 C48 1.382(4) . ?
C6 C5 1.402(4) . ?
C6 C7 1.457(5) . ?
C36 C37 1.411(4) . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C7 C8 1.396(5) . ?
C37 C38 1.369(5) . ?
C37 H37 0.9500 . ?
C15 C14 1.368(5) . ?
C15 C16 1.369(5) . ?
C15 H15 0.9500 . ?
C23 H23 0.9500 . ?
C21 C20 1.373(5) . ?
C21 H21 0.9500 . ?
C34 C33 1.372(4) . ?
C34 H34 0.9500 . ?
C48 C47 1.390(4) . ?
C48 H48 0.9500 . ?
C39 C38 1.389(4) . ?
C39 H39 0.9500 . ?
C38 H38 0.9500 . ?
C33 H33 0.9500 . ?
C2 C3 1.393(5) . ?
C2 H2 0.9500 . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C20 C19 1.372(5) . ?
C20 H20 0.9500 . ?
C10 C9 1.377(5) . ?
C10 H10 0.9500 . ?
C45 C46 1.380(5) . ?
C45 H45 0.9500 . ?
C8 C9 1.377(5) . ?
C8 H8 0.9500 . ?
C19 H19 0.9500 . ?
C47 C46 1.387(5) . ?
C47 H47 0.9500 . ?
C46 H46 0.9500 . ?
C9 H9 0.9500 . ?

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
C1 Ir1 C12 84.15(11) . . ?
C1 Ir1 N1 80.52(12) . . ?
C12 Ir1 N1 95.81(11) . . ?
C1 Ir1 N2 98.30(12) . . ?
C12 Ir1 N2 80.18(12) . . ?
N1 Ir1 N2 175.93(10) . . ?
C1 Ir1 N3 94.83(10) . . ?
C12 Ir1 N3 175.35(12) . . ?
N1 Ir1 N3 88.48(9) . . ?
N2 Ir1 N3 95.51(9) . . ?
C1 Ir1 N4 170.30(10) . . ?
C12 Ir1 N4 105.47(10) . . ?
N1 Ir1 N4 96.97(9) . . ?
N2 Ir1 N4 84.83(9) . . ?
N3 Ir1 N4 75.68(8) . . ?
F8 P1 F7 90.99(12) . . ?
F8 P1 F6 90.17(11) . . ?
F7 P1 F6 90.36(10) . . ?
F8 P1 F10 179.33(12) . . ?
F7 P1 F10 89.66(11) . . ?
F6 P1 F10 90.00(11) . . ?
F8 P1 F9 89.82(11) . . ?
F7 P1 F9 178.97(11) . . ?
F6 P1 F9 90.27(10) . . ?
F10 P1 F9 89.53(10) . . ?
F8 P1 F5 90.05(12) . . ?
F7 P1 F5 90.42(11) . . ?
F6 P1 F5 179.19(11) . . ?
F10 P1 F5 89.77(11) . . ?
F9 P1 F5 88.95(10) . . ?
C28 N4 C29 105.8(2) . . ?
C28 N4 Ir1 110.93(17) . . ?
C29 N4 Ir1 141.21(18) . . ?
C23 N3 C27 118.6(2) . . ?
C23 N3 Ir1 123.59(19) . . ?
C27 N3 Ir1 117.83(17) . . ?
C22 N2 C18 119.2(3) . . ?
C22 N2 Ir1 124.0(2) . . ?
C18 N2 Ir1 116.4(2) . . ?
C11 N1 C7 119.7(3) . . ?
C11 N1 Ir1 123.5(2) . . ?
C7 N1 Ir1 116.8(2) . . ?
C28 N5 C42 107.4(2) . . ?
C28 N5 C43 126.6(2) . . ?
C42 N5 C43 126.0(2) . . ?
C42 C29 N4 109.4(2) . . ?
C42 C29 C30 121.4(3) . . ?
N4 C29 C30 129.1(3) . . ?
C13 C12 C17 118.5(3) . . ?
C13 C12 Ir1 127.1(2) . . ?
C17 C12 Ir1 114.4(2) . . ?
N3 C27 C26 121.3(2) . . ?
N3 C27 C28 111.9(2) . . ?
C26 C27 C28 126.7(3) . . ?
C29 C42 N5 105.8(2) . . ?
C29 C42 C41 123.4(2) . . ?
N5 C42 C41 130.8(3) . . ?
C31 C30 C35 119.8(3) . . ?
C31 C30 C29 123.0(3) . . ?
C35 C30 C29 117.2(3) . . ?
N4 C28 N5 111.6(2) . . ?
N4 C28 C27 120.9(2) . . ?
N5 C28 C27 127.4(2) . . ?
C32 C31 C30 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C2 C1 C6 119.8(3) . . ?
C2 C1 Ir1 126.5(3) . . ?
C6 C1 Ir1 113.8(2) . . ?
C27 C26 C25 119.2(3) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C40 C41 C36 119.6(3) . . ?
C40 C41 C42 124.5(3) . . ?
C36 C41 C42 115.8(3) . . ?
C16 C17 C12 118.5(3) . . ?
C16 C17 C18 126.0(3) . . ?
C12 C17 C18 115.4(3) . . ?
C30 C35 C34 117.4(3) . . ?
C30 C35 C36 121.0(3) . . ?
C34 C35 C36 121.6(3) . . ?
N2 C22 C21 122.2(3) . . ?
N2 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
N2 C18 C19 119.7(3) . . ?
N2 C18 C17 113.1(3) . . ?
C19 C18 C17 127.1(3) . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C14 C13 C12 119.0(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
N1 C11 C10 122.4(3) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C39 C40 C41 120.8(3) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C25 C24 C23 119.0(3) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C5 C4 C3 117.1(3) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
C44 C43 C48 122.1(3) . . ?
C44 C43 N5 118.6(3) . . ?
C48 C43 N5 119.3(3) . . ?
C5 C6 C1 117.6(3) . . ?
C5 C6 C7 126.2(3) . . ?
C1 C6 C7 116.2(3) . . ?
C37 C36 C41 117.2(3) . . ?
C37 C36 C35 121.8(3) . . ?
C41 C36 C35 120.9(3) . . ?
C31 C32 C33 119.5(3) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
N1 C7 C8 119.2(3) . . ?
N1 C7 C6 112.7(3) . . ?
C8 C7 C6 128.1(3) . . ?
C38 C37 C36 122.0(3) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C14 C15 C16 116.2(3) . . ?
C14 C15 H15 121.9 . . ?
C16 C15 H15 121.9 . . ?
N3 C23 C24 122.6(3) . . ?
N3 C23 H23 118.7 . . ?
C24 C23 H23 118.7 . . ?
F4 C16 C15 116.6(3) . . ?
F4 C16 C17 119.8(3) . . ?
C15 C16 C17 123.6(3) . . ?
F3 C14 C15 117.5(3) . . ?
F3 C14 C13 118.4(3) . . ?
C15 C14 C13 124.2(3) . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C33 C34 C35 121.6(3) . . ?
C33 C34 H34 119.2 . . ?
C35 C34 H34 119.2 . . ?
C43 C48 C47 118.4(3) . . ?
C43 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
C40 C39 C38 120.2(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C37 C38 H38 119.9 . . ?
C39 C38 H38 119.9 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C43 C44 C45 118.7(3) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
F1 C3 C4 118.7(3) . . ?
F1 C3 C2 117.9(4) . . ?
C4 C3 C2 123.4(4) . . ?
F2 C5 C4 116.9(3) . . ?
F2 C5 C6 119.4(4) . . ?
C4 C5 C6 123.7(4) . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C46 C45 C44 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C46 C47 C48 120.3(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C45 C46 C47 119.8(3) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C8 C9 C10 119.7(3) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C28 N4 C29 C42 -2.4(3) . . . . ?
Ir1 N4 C29 C42 158.3(2) . . . . ?
C28 N4 C29 C30 175.5(3) . . . . ?
Ir1 N4 C29 C30 -23.8(5) . . . . ?
C23 N3 C27 C26 -0.8(4) . . . . ?
Ir1 N3 C27 C26 177.4(2) . . . . ?
C23 N3 C27 C28 177.2(3) . . . . ?
Ir1 N3 C27 C28 -4.5(3) . . . . ?
N4 C29 C42 N5 1.6(3) . . . . ?
C30 C29 C42 N5 -176.5(2) . . . . ?
N4 C29 C42 C41 -178.2(3) . . . . ?
C30 C29 C42 C41 3.7(4) . . . . ?
C28 N5 C42 C29 -0.2(3) . . . . ?
C43 N5 C42 C29 176.9(3) . . . . ?
C28 N5 C42 C41 179.6(3) . . . . ?
C43 N5 C42 C41 -3.2(5) . . . . ?
C42 C29 C30 C31 171.9(3) . . . . ?
N4 C29 C30 C31 -5.8(5) . . . . ?
C42 C29 C30 C35 -6.0(4) . . . . ?
N4 C29 C30 C35 176.3(3) . . . . ?
C29 N4 C28 N5 2.3(3) . . . . ?
Ir1 N4 C28 N5 -164.92(18) . . . . ?
C29 N4 C28 C27 -175.2(2) . . . . ?
Ir1 N4 C28 C27 17.6(3) . . . . ?
C42 N5 C28 N4 -1.3(3) . . . . ?
C43 N5 C28 N4 -178.5(3) . . . . ?
C42 N5 C28 C27 175.9(3) . . . . ?
C43 N5 C28 C27 -1.2(5) . . . . ?
N3 C27 C28 N4 -9.5(4) . . . . ?
C26 C27 C28 N4 168.4(3) . . . . ?
N3 C27 C28 N5 173.5(3) . . . . ?
C26 C27 C28 N5 -8.6(5) . . . . ?
C35 C30 C31 C32 -5.0(5) . . . . ?
C29 C30 C31 C32 177.2(3) . . . . ?
N3 C27 C26 C25 0.3(4) . . . . ?
C28 C27 C26 C25 -177.4(3) . . . . ?
C29 C42 C41 C40 -179.7(3) . . . . ?
N5 C42 C41 C40 0.4(5) . . . . ?
C29 C42 C41 C36 0.7(4) . . . . ?
N5 C42 C41 C36 -179.2(3) . . . . ?
C13 C12 C17 C16 0.2(4) . . . . ?
Ir1 C12 C17 C16 -177.2(2) . . . . ?
C13 C12 C17 C18 -179.5(3) . . . . ?
Ir1 C12 C17 C18 3.1(3) . . . . ?
C31 C30 C35 C34 5.7(4) . . . . ?
C29 C30 C35 C34 -176.4(3) . . . . ?
C31 C30 C35 C36 -173.7(3) . . . . ?
C29 C30 C35 C36 4.3(4) . . . . ?
C18 N2 C22 C21 -4.2(5) . . . . ?
Ir1 N2 C22 C21 167.9(3) . . . . ?
C22 N2 C18 C19 3.9(4) . . . . ?
Ir1 N2 C18 C19 -168.8(2) . . . . ?
C22 N2 C18 C17 -178.9(3) . . . . ?
Ir1 N2 C18 C17 8.5(3) . . . . ?
C16 C17 C18 N2 172.9(3) . . . . ?
C12 C17 C18 N2 -7.5(4) . . . . ?
C16 C17 C18 C19 -10.2(5) . . . . ?
C12 C17 C18 C19 169.5(3) . . . . ?
C27 C26 C25 C24 0.5(4) . . . . ?
C17 C12 C13 C14 2.2(4) . . . . ?
Ir1 C12 C13 C14 179.2(2) . . . . ?
C7 N1 C11 C10 -1.1(4) . . . . ?
Ir1 N1 C11 C10 177.2(2) . . . . ?
C36 C41 C40 C39 -0.7(4) . . . . ?
C42 C41 C40 C39 179.7(3) . . . . ?
C26 C25 C24 C23 -0.9(4) . . . . ?
C28 N5 C43 C44 97.9(3) . . . . ?
C42 N5 C43 C44 -78.7(4) . . . . ?
C28 N5 C43 C48 -81.9(4) . . . . ?
C42 N5 C43 C48 101.4(3) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
Ir1 C1 C6 C5 180.0(2) . . . . ?
C2 C1 C6 C7 -179.1(3) . . . . ?
Ir1 C1 C6 C7 0.1(3) . . . . ?
C40 C41 C36 C37 0.0(4) . . . . ?
C42 C41 C36 C37 179.7(3) . . . . ?
C40 C41 C36 C35 178.0(3) . . . . ?
C42 C41 C36 C35 -2.4(4) . . . . ?
C30 C35 C36 C37 177.7(3) . . . . ?
C34 C35 C36 C37 -1.6(5) . . . . ?
C30 C35 C36 C41 -0.2(4) . . . . ?
C34 C35 C36 C41 -179.5(3) . . . . ?
C30 C31 C32 C33 0.8(5) . . . . ?
C11 N1 C7 C8 0.9(4) . . . . ?
Ir1 N1 C7 C8 -177.5(2) . . . . ?
C11 N1 C7 C6 -179.5(3) . . . . ?
Ir1 N1 C7 C6 2.2(3) . . . . ?
C5 C6 C7 N1 178.7(3) . . . . ?
C1 C6 C7 N1 -1.4(4) . . . . ?
C5 C6 C7 C8 -1.7(5) . . . . ?
C1 C6 C7 C8 178.2(3) . . . . ?
C41 C36 C37 C38 0.5(5) . . . . ?
C35 C36 C37 C38 -177.4(3) . . . . ?
C27 N3 C23 C24 0.4(4) . . . . ?
Ir1 N3 C23 C24 -177.7(2) . . . . ?
C25 C24 C23 N3 0.4(5) . . . . ?
C14 C15 C16 F4 -179.5(3) . . . . ?
C14 C15 C16 C17 0.8(5) . . . . ?
C12 C17 C16 F4 178.6(3) . . . . ?
C18 C17 C16 F4 -1.8(5) . . . . ?
C12 C17 C16 C15 -1.7(5) . . . . ?
C18 C17 C16 C15 177.9(3) . . . . ?
C16 C15 C14 F3 -178.7(3) . . . . ?
C16 C15 C14 C13 1.7(5) . . . . ?
C12 C13 C14 F3 177.2(3) . . . . ?
C12 C13 C14 C15 -3.3(5) . . . . ?
N2 C22 C21 C20 0.2(5) . . . . ?
C30 C35 C34 C33 -2.4(4) . . . . ?
C36 C35 C34 C33 176.9(3) . . . . ?
C44 C43 C48 C47 -0.2(5) . . . . ?
N5 C43 C48 C47 179.6(3) . . . . ?
C41 C40 C39 C38 0.8(5) . . . . ?
C36 C37 C38 C39 -0.4(5) . . . . ?
C40 C39 C38 C37 -0.3(5) . . . . ?
C35 C34 C33 C32 -1.7(5) . . . . ?
C31 C32 C33 C34 2.6(5) . . . . ?
C6 C1 C2 C3 -0.6(4) . . . . ?
Ir1 C1 C2 C3 -179.6(2) . . . . ?
C48 C43 C44 C45 -0.9(4) . . . . ?
N5 C43 C44 C45 179.3(3) . . . . ?
C5 C4 C3 F1 178.3(3) . . . . ?
C5 C4 C3 C2 -0.9(5) . . . . ?
C1 C2 C3 F1 -178.5(3) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
C3 C4 C5 F2 -179.0(3) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C1 C6 C5 F2 179.1(3) . . . . ?
C7 C6 C5 F2 -1.0(5) . . . . ?
C1 C6 C5 C4 -1.1(5) . . . . ?
C7 C6 C5 C4 178.8(3) . . . . ?
C22 C21 C20 C19 4.0(6) . . . . ?
N1 C11 C10 C9 0.7(5) . . . . ?
C43 C44 C45 C46 1.4(5) . . . . ?
N1 C7 C8 C9 -0.4(5) . . . . ?
C6 C7 C8 C9 -180.0(3) . . . . ?
C21 C20 C19 C18 -4.3(5) . . . . ?
N2 C18 C19 C20 0.3(5) . . . . ?
C17 C18 C19 C20 -176.5(3) . . . . ?
C43 C48 C47 C46 0.9(5) . . . . ?
C44 C45 C46 C47 -0.7(5) . . . . ?
C48 C47 C46 C45 -0.4(5) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C11 C10 C9 C8 -0.2(5) . . . . ?

_refine_diff_density_max         1.364
_refine_diff_density_min         -1.348
_refine_diff_density_rms         0.111



####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1523225'
_audit_update_record             
;
2016-12-17 deposited with the CCDC.
2017-06-15 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         'C48 H33 F6 Ir N5 P'
_chemical_formula_sum            'C48 H33 F6 Ir N5 P'
_chemical_formula_weight         1016.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

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

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

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

_cell_length_a                   9.6803(5)
_cell_length_b                   10.0240(5)
_cell_length_c                   22.9480(13)
_cell_angle_alpha                90.034(2)
_cell_angle_beta                 100.758(2)
_cell_angle_gamma                101.520(2)
_cell_volume                     2141.9(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      27.47

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_F_000             1004
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    3.220
_shelx_estimated_absorpt_T_min   0.583
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.621
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   SADABS-2014/5'(Bruker,2014/5)
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44598
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9812
_reflns_number_gt                8988
_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.
 
 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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0156P)²+2.3035P] 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         9812
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0493
_refine_ls_wR_factor_gt          0.0480
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.48810(2) 0.48456(2) 0.29595(2) 0.01473(3) Uani 1 1 d . . . . .
P1 P 0.22513(7) 0.93960(7) 0.17978(3) 0.02062(14) Uani 1 1 d . . . . .
F2 F 0.23632(17) 1.09980(15) 0.18955(7) 0.0302(4) Uani 1 1 d . . . . .
F1 F 0.36607(17) 0.94564(18) 0.22858(7) 0.0347(4) Uani 1 1 d . . . . .
N3 N 0.2801(2) 0.4727(2) 0.24158(8) 0.0160(4) Uani 1 1 d . . . . .
F4 F 0.0828(2) 0.9360(2) 0.13080(9) 0.0523(5) Uani 1 1 d . . . . .
N4 N 0.4911(2) 0.3605(2) 0.21649(8) 0.0151(4) Uani 1 1 d . . . . .
N2 N 0.4007(2) 0.3290(2) 0.34366(8) 0.0184(4) Uani 1 1 d . . . . .
F3 F 0.1306(2) 0.9131(2) 0.23012(9) 0.0534(5) Uani 1 1 d . . . . .
F6 F 0.3207(2) 0.96989(19) 0.12997(7) 0.0448(5) Uani 1 1 d . . . . .
N1 N 0.5884(2) 0.6433(2) 0.25252(9) 0.0179(4) Uani 1 1 d . . . . .
F5 F 0.2114(2) 0.78045(17) 0.16868(10) 0.0527(5) Uani 1 1 d . . . . .
N5 N 0.4051(2) 0.3286(2) 0.11955(8) 0.0160(4) Uani 1 1 d . . . . .
C1 C 0.6896(3) 0.5098(3) 0.34345(11) 0.0198(5) Uani 1 1 d . . . . .
C27 C 0.2599(2) 0.4239(2) 0.18459(10) 0.0144(5) Uani 1 1 d . . . . .
C26 C 0.1307(3) 0.4193(3) 0.14555(11) 0.0199(5) Uani 1 1 d . . . . .
H26 H 0.1181 0.3862 0.1057 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4525(3) 0.5933(3) 0.36309(11) 0.0220(6) Uani 1 1 d . . . . .
C35 C 0.5822(3) 0.2984(2) 0.19114(10) 0.0155(5) Uani 1 1 d . . . . .
C37 C 0.7526(3) 0.2519(3) 0.28084(11) 0.0226(6) Uani 1 1 d . . . . .
H37 H 0.6966 0.2828 0.3059 0.027 Uiso 1 1 calc R U . . .
C28 C 0.3841(3) 0.3737(2) 0.17241(10) 0.0153(5) Uani 1 1 d . . . . .
C36 C 0.7084(3) 0.2503(2) 0.21892(11) 0.0185(5) Uani 1 1 d . . . . .
C22 C 0.3765(3) 0.1967(3) 0.32707(11) 0.0237(6) Uani 1 1 d . . . . .
H22 H 0.4047 0.1721 0.2917 0.028 Uiso 1 1 calc R U . . .
C41 C 0.7868(3) 0.1975(2) 0.18149(11) 0.0198(5) Uani 1 1 d . . . . .
C17 C 0.3929(3) 0.5130(3) 0.40639(11) 0.0236(6) Uani 1 1 d . . . . .
C2 C 0.7381(3) 0.4461(3) 0.39558(11) 0.0254(6) Uani 1 1 d . . . . .
H2 H 0.6711 0.3836 0.4128 0.031 Uiso 1 1 calc R U . . .
C48 C 0.5315(3) 0.2798(2) 0.13053(10) 0.0166(5) Uani 1 1 d . . . . .
C24 C 0.0400(3) 0.5088(3) 0.22359(12) 0.0223(5) Uani 1 1 d . . . . .
H24 H -0.0356 0.5372 0.2381 0.027 Uiso 1 1 calc R U . . .
C40 C 0.9130(3) 0.1545(3) 0.20846(12) 0.0259(6) Uani 1 1 d . . . . .
H40 H 0.9684 0.1203 0.1842 0.031 Uiso 1 1 calc R U . . .
C16 C 0.3650(3) 0.5734(3) 0.45707(12) 0.0301(7) Uani 1 1 d . . . . .
H16 H 0.3272 0.5182 0.4864 0.036 Uiso 1 1 calc R U . . .
C3 C 0.8821(3) 0.4729(3) 0.42243(12) 0.0324(7) Uani 1 1 d . . . . .
H3 H 0.9127 0.4272 0.4573 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3119(3) 0.3294(3) 0.06249(10) 0.0181(5) Uani 1 1 d . . . . .
C11 C 0.5233(3) 0.7071(3) 0.20734(12) 0.0234(6) Uani 1 1 d . . . . .
H11 H 0.4214 0.6876 0.1975 0.028 Uiso 1 1 calc R U . . .
C39 C 0.9574(3) 0.1610(3) 0.26887(13) 0.0303(6) Uani 1 1 d . . . . .
H39 H 1.0437 0.1327 0.2859 0.036 Uiso 1 1 calc R U . . .
C25 C 0.0207(3) 0.4635(3) 0.16542(12) 0.0224(6) Uani 1 1 d . . . . .
H25 H -0.0678 0.4626 0.1391 0.027 Uiso 1 1 calc R U . . .
C38 C 0.8767(3) 0.2088(3) 0.30553(12) 0.0297(6) Uani 1 1 d . . . . .
H38 H 0.9070 0.2118 0.3474 0.036 Uiso 1 1 calc R U . . .
C6 C 0.7914(3) 0.6060(3) 0.32127(12) 0.0227(6) Uani 1 1 d . . . . .
C23 C 0.1716(3) 0.5125(3) 0.26065(12) 0.0210(5) Uani 1 1 d . . . . .
H23 H 0.1852 0.5442 0.3007 0.025 Uiso 1 1 calc R U . . .
C18 C 0.3618(3) 0.3664(3) 0.39475(11) 0.0233(6) Uani 1 1 d . . . . .
C34 C 0.2203(3) 0.2091(3) 0.03939(11) 0.0217(5) Uani 1 1 d . . . . .
H34 H 0.2170 0.1282 0.0611 0.026 Uiso 1 1 calc R U . . .
C30 C 0.3163(3) 0.4486(3) 0.03263(12) 0.0288(6) Uani 1 1 d . . . . .
H30 H 0.3800 0.5301 0.0492 0.035 Uiso 1 1 calc R U . . .
C7 C 0.7347(3) 0.6756(3) 0.26897(12) 0.0229(6) Uani 1 1 d . . . . .
C33 C 0.1338(3) 0.2092(3) -0.01600(12) 0.0276(6) Uani 1 1 d . . . . .
H33 H 0.0727 0.1270 -0.0332 0.033 Uiso 1 1 calc R U . . .
C15 C 0.3927(3) 0.7125(4) 0.46386(12) 0.0362(7) Uani 1 1 d . . . . .
H15 H 0.3741 0.7539 0.4981 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9370(3) 0.6335(3) 0.34901(13) 0.0316(7) Uani 1 1 d . . . . .
H5 H 1.0044 0.6988 0.3333 0.038 Uiso 1 1 calc R U . . .
C13 C 0.4780(3) 0.7338(3) 0.37137(12) 0.0298(6) Uani 1 1 d . . . . .
H13 H 0.5165 0.7905 0.3427 0.036 Uiso 1 1 calc R U . . .
C42 C 0.7374(3) 0.1886(3) 0.11664(11) 0.0201(5) Uani 1 1 d . . . . .
C21 C 0.3120(3) 0.0950(3) 0.35968(12) 0.0310(7) Uani 1 1 d . . . . .
H21 H 0.2955 0.0021 0.3468 0.037 Uiso 1 1 calc R U . . .
C4 C 0.9816(3) 0.5655(3) 0.39897(13) 0.0357(7) Uani 1 1 d . . . . .
H4 H 1.0802 0.5821 0.4172 0.043 Uiso 1 1 calc R U . . .
C43 C 0.8191(3) 0.1434(3) 0.07854(12) 0.0280(6) Uani 1 1 d . . . . .
H43 H 0.9079 0.1194 0.0951 0.034 Uiso 1 1 calc R U . . .
C8 C 0.8146(3) 0.7671(3) 0.23627(14) 0.0324(7) Uani 1 1 d . . . . .
H8 H 0.9163 0.7881 0.2471 0.039 Uiso 1 1 calc R U . . .
C47 C 0.6066(3) 0.2263(2) 0.09039(11) 0.0194(5) Uani 1 1 d . . . . .
C44 C 0.7727(3) 0.1337(3) 0.01805(13) 0.0324(7) Uani 1 1 d . . . . .
H44 H 0.8298 0.1033 -0.0066 0.039 Uiso 1 1 calc R U . . .
C9 C 0.7468(3) 0.8273(3) 0.18819(15) 0.0363(7) Uani 1 1 d . . . . .
H9 H 0.8013 0.8868 0.1648 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5993(3) 0.8002(3) 0.17457(14) 0.0335(7) Uani 1 1 d . . . . .
H10 H 0.5503 0.8447 0.1431 0.040 Uiso 1 1 calc R U . . .
C32 C 0.1358(3) 0.3286(3) -0.04638(13) 0.0389(8) Uani 1 1 d . . . . .
H32 H 0.0750 0.3283 -0.0840 0.047 Uiso 1 1 calc R U . . .
C14 C 0.4474(3) 0.7929(3) 0.42150(13) 0.0365(7) Uani 1 1 d . . . . .
H14 H 0.4645 0.8893 0.4264 0.044 Uiso 1 1 calc R U . . .
C19 C 0.2970(3) 0.2662(3) 0.42876(12) 0.0340(7) Uani 1 1 d . . . . .
H19 H 0.2700 0.2915 0.4643 0.041 Uiso 1 1 calc R U . . .
C20 C 0.2720(3) 0.1306(3) 0.41111(13) 0.0378(8) Uani 1 1 d . . . . .
H20 H 0.2275 0.0623 0.4342 0.045 Uiso 1 1 calc R U . . .
C45 C 0.6438(3) 0.1678(3) -0.00719(12) 0.0313(7) Uani 1 1 d . . . . .
H45 H 0.6121 0.1597 -0.0490 0.038 Uiso 1 1 calc R U . . .
C31 C 0.2260(4) 0.4481(3) -0.02207(13) 0.0428(9) Uani 1 1 d . . . . .
H31 H 0.2264 0.5301 -0.0428 0.051 Uiso 1 1 calc R U . . .
C46 C 0.5613(3) 0.2132(3) 0.02808(11) 0.0255(6) Uani 1 1 d . . . . .
H46 H 0.4727 0.2361 0.0104 0.031 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 C12 2.007(2) . ?
Ir1 C1 2.017(2) . ?
Ir1 N2 2.041(2) . ?
Ir1 N1 2.053(2) . ?
Ir1 N3 2.143(2) . ?
Ir1 N4 2.2142(19) . ?
P1 F1 1.5861(17) . ?
P1 F5 1.5906(18) . ?
P1 F6 1.5927(18) . ?
P1 F3 1.5938(19) . ?
P1 F2 1.6005(16) . ?
P1 F4 1.6012(18) . ?
N3 C23 1.338(3) . ?
N3 C27 1.362(3) . ?
N4 C28 1.333(3) . ?
N4 C35 1.384(3) . ?
N2 C22 1.342(3) . ?
N2 C18 1.370(3) . ?
N1 C11 1.341(3) . ?
N1 C7 1.368(3) . ?
N5 C28 1.358(3) . ?
N5 C48 1.387(3) . ?
N5 C29 1.446(3) . ?
C1 C6 1.403(4) . ?
C1 C2 1.403(4) . ?
C27 C26 1.389(3) . ?
C27 C28 1.464(3) . ?
C26 C25 1.381(4) . ?
C26 H26 0.9500 . ?
C12 C13 1.387(4) . ?
C12 C17 1.414(4) . ?
C35 C48 1.385(3) . ?
C35 C36 1.441(3) . ?
C37 C38 1.380(4) . ?
C37 C36 1.405(3) . ?
C37 H37 0.9500 . ?
C36 C41 1.413(3) . ?
C22 C21 1.382(4) . ?
C22 H22 0.9500 . ?
C41 C40 1.410(4) . ?
C41 C42 1.473(3) . ?
C17 C16 1.405(4) . ?
C17 C18 1.454(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C48 C47 1.439(3) . ?
C24 C25 1.377(4) . ?
C24 C23 1.387(4) . ?
C24 H24 0.9500 . ?
C40 C39 1.370(4) . ?
C40 H40 0.9500 . ?
C16 C15 1.370(4) . ?
C16 H16 0.9500 . ?
C3 C4 1.385(5) . ?
C3 H3 0.9500 . ?
C29 C30 1.375(4) . ?
C29 C34 1.384(4) . ?
C11 C10 1.382(4) . ?
C11 H11 0.9500 . ?
C39 C38 1.394(4) . ?
C39 H39 0.9500 . ?
C25 H25 0.9500 . ?
C38 H38 0.9500 . ?
C6 C5 1.406(4) . ?
C6 C7 1.462(4) . ?
C23 H23 0.9500 . ?
C18 C19 1.394(4) . ?
C34 C33 1.386(4) . ?
C34 H34 0.9500 . ?
C30 C31 1.388(4) . ?
C30 H30 0.9500 . ?
C7 C8 1.391(4) . ?
C33 C32 1.383(4) . ?
C33 H33 0.9500 . ?
C15 C14 1.378(5) . ?
C15 H15 0.9500 . ?
C5 C4 1.378(4) . ?
C5 H5 0.9500 . ?
C13 C14 1.399(4) . ?
C13 H13 0.9500 . ?
C42 C43 1.413(4) . ?
C42 C47 1.419(4) . ?
C21 C20 1.377(4) . ?
C21 H21 0.9500 . ?
C4 H4 0.9500 . ?
C43 C44 1.374(4) . ?
C43 H43 0.9500 . ?
C8 C9 1.379(4) . ?
C8 H8 0.9500 . ?
C47 C46 1.413(3) . ?
C44 C45 1.383(4) . ?
C44 H44 0.9500 . ?
C9 C10 1.374(4) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C32 C31 1.382(4) . ?
C32 H32 0.9500 . ?
C14 H14 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C45 C46 1.373(4) . ?
C45 H45 0.9500 . ?
C31 H31 0.9500 . ?
C46 H46 0.9500 . ?

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
C12 Ir1 C1 84.56(10) . . ?
C12 Ir1 N2 80.59(10) . . ?
C1 Ir1 N2 95.96(9) . . ?
C12 Ir1 N1 98.11(10) . . ?
C1 Ir1 N1 80.19(10) . . ?
N2 Ir1 N1 176.05(8) . . ?
C12 Ir1 N3 95.72(9) . . ?
C1 Ir1 N3 175.20(9) . . ?
N2 Ir1 N3 88.82(8) . . ?
N1 Ir1 N3 95.03(8) . . ?
C12 Ir1 N4 171.10(9) . . ?
C1 Ir1 N4 104.30(8) . . ?
N2 Ir1 N4 97.35(8) . . ?
N1 Ir1 N4 84.49(7) . . ?
N3 Ir1 N4 75.53(7) . . ?
F1 P1 F5 90.74(10) . . ?
F1 P1 F6 89.91(10) . . ?
F5 P1 F6 89.96(11) . . ?
F1 P1 F3 89.78(10) . . ?
F5 P1 F3 91.38(12) . . ?
F6 P1 F3 178.63(12) . . ?
F1 P1 F2 90.53(9) . . ?
F5 P1 F2 178.68(11) . . ?
F6 P1 F2 89.69(9) . . ?
F3 P1 F2 88.97(10) . . ?
F1 P1 F4 179.09(10) . . ?
F5 P1 F4 90.16(10) . . ?
F6 P1 F4 90.22(11) . . ?
F3 P1 F4 90.07(12) . . ?
F2 P1 F4 88.57(9) . . ?
C23 N3 C27 119.2(2) . . ?
C23 N3 Ir1 123.34(16) . . ?
C27 N3 Ir1 117.41(15) . . ?
C28 N4 C35 105.90(19) . . ?
C28 N4 Ir1 110.74(15) . . ?
C35 N4 Ir1 141.13(16) . . ?
C22 N2 C18 119.7(2) . . ?
C22 N2 Ir1 124.22(17) . . ?
C18 N2 Ir1 116.03(18) . . ?
C11 N1 C7 119.3(2) . . ?
C11 N1 Ir1 125.20(17) . . ?
C7 N1 Ir1 115.22(17) . . ?
C28 N5 C48 107.33(19) . . ?
C28 N5 C29 126.4(2) . . ?
C48 N5 C29 126.3(2) . . ?
C6 C1 C2 117.3(2) . . ?
C6 C1 Ir1 114.41(18) . . ?
C2 C1 Ir1 128.2(2) . . ?
N3 C27 C26 121.1(2) . . ?
N3 C27 C28 112.4(2) . . ?
C26 C27 C28 126.5(2) . . ?
C25 C26 C27 119.1(2) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C13 C12 C17 117.7(2) . . ?
C13 C12 Ir1 128.3(2) . . ?
C17 C12 Ir1 113.96(19) . . ?
N4 C35 C48 109.5(2) . . ?
N4 C35 C36 129.6(2) . . ?
C48 C35 C36 120.8(2) . . ?
C38 C37 C36 120.4(2) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
N4 C28 N5 111.5(2) . . ?
N4 C28 C27 120.5(2) . . ?
N5 C28 C27 127.9(2) . . ?
C37 C36 C41 120.1(2) . . ?
C37 C36 C35 122.4(2) . . ?
C41 C36 C35 117.6(2) . . ?
N2 C22 C21 122.2(3) . . ?
N2 C22 H22 118.9 . . ?
C21 C22 H22 118.9 . . ?
C40 C41 C36 117.7(2) . . ?
C40 C41 C42 121.7(2) . . ?
C36 C41 C42 120.6(2) . . ?
C16 C17 C12 121.1(3) . . ?
C16 C17 C18 122.9(3) . . ?
C12 C17 C18 116.0(2) . . ?
C3 C2 C1 121.1(3) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C35 C48 N5 105.8(2) . . ?
C35 C48 C47 123.6(2) . . ?
N5 C48 C47 130.6(2) . . ?
C25 C24 C23 119.0(2) . . ?
C25 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
C39 C40 C41 121.6(3) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 H40 119.2 . . ?
C15 C16 C17 119.4(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C30 C29 C34 121.8(2) . . ?
C30 C29 N5 119.5(2) . . ?
C34 C29 N5 118.7(2) . . ?
N1 C11 C10 122.3(3) . . ?
N1 C11 H11 118.8 . . ?
C10 C11 H11 118.8 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C24 C25 C26 119.6(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C37 C38 C39 119.9(3) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C1 C6 C5 121.2(3) . . ?
C1 C6 C7 115.5(2) . . ?
C5 C6 C7 123.3(3) . . ?
N3 C23 C24 121.9(2) . . ?
N3 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
N2 C18 C19 119.5(3) . . ?
N2 C18 C17 113.4(2) . . ?
C19 C18 C17 127.2(2) . . ?
C29 C34 C33 118.6(2) . . ?
C29 C34 H34 120.7 . . ?
C33 C34 H34 120.7 . . ?
C29 C30 C31 118.9(3) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N1 C7 C8 119.7(3) . . ?
N1 C7 C6 113.9(2) . . ?
C8 C7 C6 126.4(2) . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C4 C5 C6 119.9(3) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C43 C42 C47 117.9(2) . . ?
C43 C42 C41 121.1(2) . . ?
C47 C42 C41 121.0(2) . . ?
C20 C21 C22 118.9(3) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C44 C43 C42 121.3(3) . . ?
C44 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C46 C47 C42 119.3(2) . . ?
C46 C47 C48 124.7(2) . . ?
C42 C47 C48 116.0(2) . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
C9 C10 C11 119.0(3) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C31 C32 C33 120.1(3) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C46 C45 C44 120.2(3) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C32 C31 C30 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C45 C46 C47 120.8(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 H46 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 N3 C27 C26 2.3(3) . . . . ?
Ir1 N3 C27 C26 -176.73(18) . . . . ?
C23 N3 C27 C28 -174.9(2) . . . . ?
Ir1 N3 C27 C28 6.1(3) . . . . ?
N3 C27 C26 C25 -0.9(4) . . . . ?
C28 C27 C26 C25 175.9(2) . . . . ?
C28 N4 C35 C48 2.6(3) . . . . ?
Ir1 N4 C35 C48 -157.45(19) . . . . ?
C28 N4 C35 C36 -174.5(2) . . . . ?
Ir1 N4 C35 C36 25.4(4) . . . . ?
C35 N4 C28 N5 -2.7(3) . . . . ?
Ir1 N4 C28 N5 164.08(15) . . . . ?
C35 N4 C28 C27 174.0(2) . . . . ?
Ir1 N4 C28 C27 -19.3(3) . . . . ?
C48 N5 C28 N4 1.8(3) . . . . ?
C29 N5 C28 N4 -179.1(2) . . . . ?
C48 N5 C28 C27 -174.6(2) . . . . ?
C29 N5 C28 C27 4.6(4) . . . . ?
N3 C27 C28 N4 9.6(3) . . . . ?
C26 C27 C28 N4 -167.3(2) . . . . ?
N3 C27 C28 N5 -174.3(2) . . . . ?
C26 C27 C28 N5 8.7(4) . . . . ?
C38 C37 C36 C41 3.5(4) . . . . ?
C38 C37 C36 C35 -178.0(2) . . . . ?
N4 C35 C36 C37 5.1(4) . . . . ?
C48 C35 C36 C37 -171.8(2) . . . . ?
N4 C35 C36 C41 -176.3(2) . . . . ?
C48 C35 C36 C41 6.8(3) . . . . ?
C18 N2 C22 C21 0.5(4) . . . . ?
Ir1 N2 C22 C21 -177.5(2) . . . . ?
C37 C36 C41 C40 -3.4(4) . . . . ?
C35 C36 C41 C40 178.0(2) . . . . ?
C37 C36 C41 C42 176.7(2) . . . . ?
C35 C36 C41 C42 -1.9(3) . . . . ?
C13 C12 C17 C16 -2.2(4) . . . . ?
Ir1 C12 C17 C16 178.31(19) . . . . ?
C13 C12 C17 C18 177.3(2) . . . . ?
Ir1 C12 C17 C18 -2.2(3) . . . . ?
C6 C1 C2 C3 -2.9(4) . . . . ?
Ir1 C1 C2 C3 178.7(2) . . . . ?
N4 C35 C48 N5 -1.6(3) . . . . ?
C36 C35 C48 N5 175.9(2) . . . . ?
N4 C35 C48 C47 175.6(2) . . . . ?
C36 C35 C48 C47 -6.9(4) . . . . ?
C28 N5 C48 C35 -0.1(3) . . . . ?
C29 N5 C48 C35 -179.2(2) . . . . ?
C28 N5 C48 C47 -177.0(2) . . . . ?
C29 N5 C48 C47 3.9(4) . . . . ?
C36 C41 C40 C39 1.2(4) . . . . ?
C42 C41 C40 C39 -178.9(3) . . . . ?
C12 C17 C16 C15 1.7(4) . . . . ?
C18 C17 C16 C15 -177.8(2) . . . . ?
C1 C2 C3 C4 1.2(4) . . . . ?
C28 N5 C29 C30 78.8(3) . . . . ?
C48 N5 C29 C30 -102.2(3) . . . . ?
C28 N5 C29 C34 -101.3(3) . . . . ?
C48 N5 C29 C34 77.7(3) . . . . ?
C7 N1 C11 C10 3.3(4) . . . . ?
Ir1 N1 C11 C10 -170.7(2) . . . . ?
C41 C40 C39 C38 1.0(4) . . . . ?
C23 C24 C25 C26 1.7(4) . . . . ?
C27 C26 C25 C24 -1.1(4) . . . . ?
C36 C37 C38 C39 -1.2(4) . . . . ?
C40 C39 C38 C37 -1.0(4) . . . . ?
C2 C1 C6 C5 2.3(4) . . . . ?
Ir1 C1 C6 C5 -179.0(2) . . . . ?
C2 C1 C6 C7 -176.5(2) . . . . ?
Ir1 C1 C6 C7 2.1(3) . . . . ?
C27 N3 C23 C24 -1.7(4) . . . . ?
Ir1 N3 C23 C24 177.25(19) . . . . ?
C25 C24 C23 N3 -0.3(4) . . . . ?
C22 N2 C18 C19 -0.2(4) . . . . ?
Ir1 N2 C18 C19 177.92(19) . . . . ?
C22 N2 C18 C17 -179.2(2) . . . . ?
Ir1 N2 C18 C17 -1.0(3) . . . . ?
C16 C17 C18 N2 -178.4(2) . . . . ?
C12 C17 C18 N2 2.1(3) . . . . ?
C16 C17 C18 C19 2.7(4) . . . . ?
C12 C17 C18 C19 -176.7(3) . . . . ?
C30 C29 C34 C33 1.6(4) . . . . ?
N5 C29 C34 C33 -178.4(2) . . . . ?
C34 C29 C30 C31 0.2(4) . . . . ?
N5 C29 C30 C31 -179.9(3) . . . . ?
C11 N1 C7 C8 -4.3(4) . . . . ?
Ir1 N1 C7 C8 170.3(2) . . . . ?
C11 N1 C7 C6 176.0(2) . . . . ?
Ir1 N1 C7 C6 -9.5(3) . . . . ?
C1 C6 C7 N1 4.9(3) . . . . ?
C5 C6 C7 N1 -174.0(2) . . . . ?
C1 C6 C7 C8 -174.9(3) . . . . ?
C5 C6 C7 C8 6.3(4) . . . . ?
C29 C34 C33 C32 -2.2(4) . . . . ?
C17 C16 C15 C14 0.0(4) . . . . ?
C1 C6 C5 C4 -0.1(4) . . . . ?
C7 C6 C5 C4 178.6(3) . . . . ?
C17 C12 C13 C14 1.0(4) . . . . ?
Ir1 C12 C13 C14 -179.5(2) . . . . ?
C40 C41 C42 C43 -3.6(4) . . . . ?
C36 C41 C42 C43 176.3(2) . . . . ?
C40 C41 C42 C47 177.0(2) . . . . ?
C36 C41 C42 C47 -3.1(4) . . . . ?
N2 C22 C21 C20 -0.4(4) . . . . ?
C6 C5 C4 C3 -1.6(4) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C47 C42 C43 C44 -1.2(4) . . . . ?
C41 C42 C43 C44 179.4(3) . . . . ?
N1 C7 C8 C9 1.4(4) . . . . ?
C6 C7 C8 C9 -178.9(3) . . . . ?
C43 C42 C47 C46 2.1(4) . . . . ?
C41 C42 C47 C46 -178.5(2) . . . . ?
C43 C42 C47 C48 -176.2(2) . . . . ?
C41 C42 C47 C48 3.2(3) . . . . ?
C35 C48 C47 C46 -176.4(2) . . . . ?
N5 C48 C47 C46 0.1(4) . . . . ?
C35 C48 C47 C42 1.7(4) . . . . ?
N5 C48 C47 C42 178.2(2) . . . . ?
C42 C43 C44 C45 -0.2(5) . . . . ?
C7 C8 C9 C10 2.7(5) . . . . ?
C8 C9 C10 C11 -3.7(5) . . . . ?
N1 C11 C10 C9 0.8(4) . . . . ?
C34 C33 C32 C31 1.1(5) . . . . ?
C16 C15 C14 C13 -1.2(4) . . . . ?
C12 C13 C14 C15 0.6(4) . . . . ?
N2 C18 C19 C20 -0.1(4) . . . . ?
C17 C18 C19 C20 178.7(3) . . . . ?
C22 C21 C20 C19 0.0(4) . . . . ?
C18 C19 C20 C21 0.2(5) . . . . ?
C43 C44 C45 C46 0.7(5) . . . . ?
C33 C32 C31 C30 0.7(5) . . . . ?
C29 C30 C31 C32 -1.3(5) . . . . ?
C44 C45 C46 C47 0.2(4) . . . . ?
C42 C47 C46 C45 -1.6(4) . . . . ?
C48 C47 C46 C45 176.5(3) . . . . ?

_refine_diff_density_max         0.874
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.089



