# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_jn-214a
_database_code_depnum_ccdc_archive 'CCDC 1503490'
_audit_update_record             
;
2016-09-08 deposited with the CCDC.
2017-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'[Iridium(benzoquinoline)2(2,2?-biquinoline)][hexafluorophosphate]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H28 F6 Ir N4 1+, P F6 1-, C4 H8 02'
_chemical_formula_sum            'C48 H36 F6 Ir N4 O2 P'
_chemical_formula_weight         1037.98

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'
F F 0.0171 0.0103 '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'
Ir Ir -1.4442 7.9887 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.6769(7)
_cell_length_b                   28.388(3)
_cell_length_c                   15.0283(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.366(9)
_cell_angle_gamma                90.00
_cell_volume                     4116.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    31351
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      28.02

_exptl_crystal_description       'irregular fragment'
_exptl_crystal_colour            'red '
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    3.356
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7
_exptl_absorpt_correction_T_max  0.8
_exptl_absorpt_process_details   'Blessing, 1995'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'STOE IPDS'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31351
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.53
_diffrn_reflns_theta_max         28.02
_reflns_number_total             9370
_reflns_number_gt                6703
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0745P)²+0.0000P] 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         9370
_refine_ls_number_parameters     569
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0710
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1379
_refine_ls_wR_factor_gt          0.1122
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.114
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.90136(3) 0.137774(8) 0.831591(14) 0.02087(9) Uani 1 1 d . . .
P1 P 0.6710(3) 0.92712(8) 0.65976(13) 0.0445(5) Uani 1 1 d . . .
C42 C 0.7195(8) 0.1401(3) 0.9762(4) 0.0297(15) Uani 1 1 d . . .
C39 C 0.8410(8) 0.0344(2) 0.8762(4) 0.0327(16) Uani 1 1 d . . .
H39 H 0.8963 0.0263 0.8306 0.039 Uiso 1 1 calc R . .
C63 C 1.0827(7) 0.2184(2) 0.8423(4) 0.0260(14) Uani 1 1 d . . .
C34 C 0.5833(9) 0.1188(4) 1.0980(5) 0.048(2) Uani 1 1 d . . .
H34 H 0.5312 0.1282 1.1444 0.058 Uiso 1 1 calc R . .
C51 C 0.9423(8) 0.2230(2) 0.7108(4) 0.0306(15) Uani 1 1 d . . .
H51 H 0.8747 0.2100 0.6708 0.037 Uiso 1 1 calc R . .
C7 C 1.1017(10) 0.0150(3) 0.6451(6) 0.051(2) Uani 1 1 d . . .
H7 H 1.1291 -0.0112 0.6139 0.062 Uiso 1 1 calc R . .
N1 N 1.0131(6) 0.0925(2) 0.7422(3) 0.0272(12) Uani 1 1 d . . .
C30 C 0.7792(8) 0.2191(3) 0.9420(5) 0.0324(16) Uani 1 1 d . . .
H30 H 0.8257 0.2409 0.9089 0.039 Uiso 1 1 calc R . .
C40 C 0.7864(6) 0.1709(2) 0.9219(4) 0.0236(14) Uani 1 1 d . . .
N40 N 0.8222(6) 0.07964(19) 0.8926(3) 0.0281(13) Uani 1 1 d . . .
N50 N 0.9791(6) 0.19939(19) 0.7862(3) 0.0273(12) Uani 1 1 d . . .
C41 C 0.7405(7) 0.0913(3) 0.9599(4) 0.0297(15) Uani 1 1 d . . .
C59 C 1.1939(9) 0.1388(3) 1.0694(5) 0.042(2) Uani 1 1 d . . .
H59 H 1.2184 0.1205 1.1195 0.050 Uiso 1 1 calc R . .
C31 C 0.7021(8) 0.2345(3) 1.0118(5) 0.0382(18) Uani 1 1 d . . .
H31 H 0.6944 0.2666 1.0228 0.046 Uiso 1 1 calc R . .
C35 C 0.5957(9) 0.0732(4) 1.0826(5) 0.049(2) Uani 1 1 d . . .
H35 H 0.5519 0.0518 1.1179 0.059 Uiso 1 1 calc R . .
F4 F 0.6201(10) 0.8847(2) 0.5995(4) 0.102(3) Uani 1 1 d . . .
N2 N 0.7536(6) 0.12522(19) 0.7169(3) 0.0253(12) Uani 1 1 d . . .
C33 C 0.6453(9) 0.1546(3) 1.0473(5) 0.0386(18) Uani 1 1 d . . .
C56 C 1.2977(8) 0.2512(3) 0.9605(5) 0.0348(17) Uani 1 1 d . . .
H56 H 1.3715 0.2617 0.9986 0.042 Uiso 1 1 calc R . .
C14 C 0.3940(8) 0.1507(3) 0.6190(5) 0.0388(18) Uani 1 1 d . . .
H14 H 0.3284 0.1390 0.5761 0.047 Uiso 1 1 calc R . .
C1 C 1.1480(7) 0.0773(2) 0.7534(4) 0.0281(14) Uani 1 1 d . . .
C53 C 1.1032(10) 0.2856(3) 0.7457(5) 0.043(2) Uani 1 1 d . . .
H53 H 1.1424 0.3144 0.7322 0.052 Uiso 1 1 calc R . .
C36 C 0.6763(8) 0.0560(3) 1.0119(5) 0.0388(18) Uani 1 1 d . . .
C57 C 1.2298(7) 0.2086(3) 0.9813(4) 0.0317(16) Uani 1 1 d . . .
C2 C 1.2478(8) 0.1015(3) 0.8109(4) 0.0330(16) Uani 1 1 d . . .
H2 H 1.2221 0.1288 0.8398 0.040 Uiso 1 1 calc R . .
F1 F 0.7350(9) 0.9716(3) 0.7123(4) 0.112(3) Uani 1 1 d . . .
C3 C 1.3822(8) 0.0852(3) 0.8245(5) 0.0406(18) Uani 1 1 d . . .
H3 H 1.4448 0.1012 0.8636 0.049 Uiso 1 1 calc R . .
C8 C 0.9703(10) 0.0315(3) 0.6314(5) 0.046(2) Uani 1 1 d . . .
H8 H 0.9080 0.0171 0.5899 0.056 Uiso 1 1 calc R . .
C17 C 0.5887(7) 0.1876(3) 0.7470(4) 0.0310(15) Uani 1 1 d . . .
H17 H 0.6532 0.2008 0.7888 0.037 Uiso 1 1 calc R . .
C6 C 1.1969(9) 0.0377(3) 0.7069(5) 0.0374(17) Uani 1 1 d . . .
F2 F 0.7973(12) 0.8988(4) 0.6992(7) 0.175(5) Uani 1 1 d . . .
C12 C 0.5621(9) 0.0888(3) 0.5853(4) 0.0410(19) Uani 1 1 d . . .
H12 H 0.4985 0.0754 0.5432 0.049 Uiso 1 1 calc R . .
C11 C 0.6890(9) 0.0698(3) 0.5997(5) 0.0415(19) Uani 1 1 d . . .
H11 H 0.7136 0.0439 0.5665 0.050 Uiso 1 1 calc R . .
C62 C 1.1195(7) 0.1920(2) 0.9212(4) 0.0249(13) Uani 1 1 d . . .
C54 C 1.1480(8) 0.2610(2) 0.8242(4) 0.0309(15) Uani 1 1 d . . .
C5 C 1.3373(10) 0.0222(3) 0.7225(6) 0.047(2) Uani 1 1 d . . .
H5 H 1.3677 -0.0040 0.6923 0.057 Uiso 1 1 calc R . .
F3 F 0.5974(12) 0.9142(6) 0.7394(5) 0.209(7) Uani 1 1 d . . .
C58 C 1.2626(8) 0.1796(3) 1.0567(5) 0.0381(18) Uani 1 1 d . . .
H58 H 1.3330 0.1888 1.0987 0.046 Uiso 1 1 calc R . .
F5 F 0.5533(9) 0.9577(3) 0.6167(5) 0.125(4) Uani 1 1 d . . .
C32 C 0.6379(9) 0.2031(3) 1.0641(5) 0.045(2) Uani 1 1 d . . .
H32 H 0.5892 0.2139 1.1110 0.053 Uiso 1 1 calc R . .
C10 C 0.7859(8) 0.0893(2) 0.6660(4) 0.0299(15) Uani 1 1 d . . .
C13 C 0.5248(9) 0.1282(3) 0.6327(4) 0.0375(19) Uani 1 1 d . . .
F6 F 0.7526(10) 0.9439(4) 0.5765(5) 0.128(3) Uani 1 1 d . . .
C55 C 1.2586(8) 0.2769(3) 0.8876(5) 0.0360(17) Uani 1 1 d . . .
H55 H 1.3032 0.3053 0.8778 0.043 Uiso 1 1 calc R . .
C4 C 1.4255(10) 0.0452(3) 0.7805(6) 0.047(2) Uani 1 1 d . . .
H4 H 1.5159 0.0344 0.7915 0.057 Uiso 1 1 calc R . .
C61 C 1.0472(7) 0.1499(2) 0.9328(4) 0.0253(14) Uani 1 1 d . . .
C38 C 0.7820(9) -0.0020(3) 0.9237(5) 0.045(2) Uani 1 1 d . . .
H38 H 0.7978 -0.0333 0.9093 0.054 Uiso 1 1 calc R . .
C52 C 1.0005(10) 0.2659(3) 0.6895(5) 0.042(2) Uani 1 1 d . . .
H52 H 0.9698 0.2814 0.6371 0.051 Uiso 1 1 calc R . .
C60 C 1.0856(7) 0.1236(3) 1.0076(4) 0.0276(14) Uani 1 1 d . . .
H60 H 1.0399 0.0954 1.0174 0.033 Uiso 1 1 calc R . .
C18 C 0.6232(7) 0.1467(2) 0.7000(4) 0.0252(14) Uani 1 1 d . . .
C9 C 0.9288(7) 0.0706(2) 0.6801(4) 0.0282(14) Uani 1 1 d . . .
C16 C 0.4600(8) 0.2080(3) 0.7312(5) 0.0399(19) Uani 1 1 d . . .
H16 H 0.4375 0.2346 0.7632 0.048 Uiso 1 1 calc R . .
C15 C 0.3634(9) 0.1892(3) 0.6677(5) 0.044(2) Uani 1 1 d . . .
H15 H 0.2765 0.2031 0.6585 0.053 Uiso 1 1 calc R . .
C37 C 0.7015(10) 0.0089(3) 0.9910(5) 0.047(2) Uani 1 1 d . . .
H37 H 0.6631 -0.0151 1.0233 0.056 Uiso 1 1 calc R . .
O90 O 0.8772(11) 0.0908(4) 0.4413(7) 0.110(3) Uani 1 1 d . A .
C91 C 0.9128(15) 0.1316(5) 0.4419(11) 0.095(5) Uani 1 1 d . . .
C92 C 1.0119(13) 0.1545(5) 0.5038(7) 0.080(4) Uani 1 1 d . A .
H92A H 1.0433 0.1327 0.5498 0.120 Uiso 1 1 calc R . .
H92B H 0.9691 0.1811 0.5301 0.120 Uiso 1 1 calc R . .
H92C H 1.0894 0.1650 0.4728 0.120 Uiso 1 1 calc R . .
O91A O 0.883(3) 0.1536(12) 0.3589(15) 0.131(7) Uani 0.493(11) 1 d PD A 1
C94A C 0.805(3) 0.1306(11) 0.2889(17) 0.106(8) Uani 0.493(11) 1 d PD A 1
H94A H 0.7544 0.1538 0.2518 0.127 Uiso 0.493(11) 1 calc PR A 1
H94B H 0.7374 0.1100 0.3137 0.127 Uiso 0.493(11) 1 calc PR A 1
C95A C 0.896(3) 0.1020(10) 0.2321(15) 0.104(8) Uani 0.493(11) 1 d PD A 1
H95A H 0.8404 0.0873 0.1844 0.156 Uiso 0.493(11) 1 calc PR A 1
H95B H 0.9435 0.0782 0.2683 0.156 Uiso 0.493(11) 1 calc PR A 1
H95C H 0.9631 0.1223 0.2077 0.156 Uiso 0.493(11) 1 calc PR A 1
O91B O 0.830(3) 0.1505(13) 0.4008(15) 0.131(7) Uani 0.507(11) 1 d PD A 2
C94B C 0.707(3) 0.1336(10) 0.3619(18) 0.106(8) Uani 0.507(11) 1 d PD A 2
H94C H 0.6504 0.1200 0.4059 0.127 Uiso 0.507(11) 1 calc PR A 2
H94D H 0.7224 0.1102 0.3167 0.127 Uiso 0.507(11) 1 calc PR A 2
C95B C 0.643(3) 0.1775(9) 0.3216(15) 0.104(8) Uani 0.507(11) 1 d PD A 2
H95D H 0.5549 0.1701 0.2913 0.156 Uiso 0.507(11) 1 calc PR A 2
H95E H 0.7030 0.1906 0.2799 0.156 Uiso 0.507(11) 1 calc PR A 2
H95F H 0.6305 0.2001 0.3680 0.156 Uiso 0.507(11) 1 calc PR A 2


_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 C61 2.024(6) . ?
Ir1 N50 2.042(6) . ?
Ir1 C40 2.047(6) . ?
Ir1 N40 2.064(5) . ?
Ir1 N2 2.183(5) . ?
Ir1 N1 2.201(6) . ?
P1 F3 1.485(8) . ?
P1 F5 1.535(7) . ?
P1 F2 1.543(8) . ?
P1 F4 1.564(6) . ?
P1 F1 1.589(7) . ?
P1 F6 1.602(8) . ?
C42 C40 1.390(10) . ?
C42 C33 1.394(10) . ?
C42 C41 1.423(10) . ?
C39 N40 1.324(9) . ?
C39 C38 1.401(10) . ?
C39 H39 0.9300 . ?
C63 N50 1.370(8) . ?
C63 C54 1.402(9) . ?
C63 C62 1.425(9) . ?
C34 C35 1.322(13) . ?
C34 C33 1.428(12) . ?
C34 H34 0.9300 . ?
C51 N50 1.342(8) . ?
C51 C52 1.390(10) . ?
C51 H51 0.9300 . ?
C7 C8 1.356(12) . ?
C7 C6 1.412(12) . ?
C7 H7 0.9300 . ?
N1 C9 1.345(8) . ?
N1 C1 1.373(9) . ?
C30 C31 1.403(11) . ?
C30 C40 1.407(9) . ?
C30 H30 0.9300 . ?
N40 C41 1.371(9) . ?
C41 C36 1.440(10) . ?
C59 C58 1.358(12) . ?
C59 C60 1.414(10) . ?
C59 H59 0.9300 . ?
C31 C32 1.369(12) . ?
C31 H31 0.9300 . ?
C35 C36 1.451(12) . ?
C35 H35 0.9300 . ?
N2 C10 1.326(8) . ?
N2 C18 1.407(9) . ?
C33 C32 1.403(12) . ?
C56 C55 1.346(10) . ?
C56 C57 1.424(10) . ?
C56 H56 0.9300 . ?
C14 C15 1.359(12) . ?
C14 C13 1.419(12) . ?
C14 H14 0.9300 . ?
C1 C2 1.424(10) . ?
C1 C6 1.424(10) . ?
C53 C52 1.372(11) . ?
C53 C54 1.410(10) . ?
C53 H53 0.9300 . ?
C36 C37 1.400(12) . ?
C57 C58 1.417(10) . ?
C57 C62 1.425(9) . ?
C2 C3 1.380(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(12) . ?
C3 H3 0.9300 . ?
C8 C9 1.404(10) . ?
C8 H8 0.9300 . ?
C17 C16 1.379(10) . ?
C17 C18 1.412(10) . ?
C17 H17 0.9300 . ?
C6 C5 1.430(12) . ?
C12 C11 1.344(12) . ?
C12 C13 1.388(11) . ?
C12 H12 0.9300 . ?
C11 C10 1.427(9) . ?
C11 H11 0.9300 . ?
C62 C61 1.402(10) . ?
C54 C55 1.450(10) . ?
C5 C4 1.343(13) . ?
C5 H5 0.9300 . ?
C58 H58 0.9300 . ?
C32 H32 0.9300 . ?
C10 C9 1.482(10) . ?
C13 C18 1.434(9) . ?
C55 H55 0.9300 . ?
C4 H4 0.9300 . ?
C61 C60 1.377(9) . ?
C38 C37 1.358(12) . ?
C38 H38 0.9300 . ?
C52 H52 0.9300 . ?
C60 H60 0.9300 . ?
C16 C15 1.390(11) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C37 H37 0.9300 . ?
O90 C91 1.210(14) . ?
C91 O91B 1.11(3) . ?
C91 O91A 1.41(3) . ?
C91 C92 1.438(17) . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
O91A C94A 1.410(18) . ?
C94A C95A 1.514(19) . ?
C94A H94A 0.9700 . ?
C94A H94B 0.9700 . ?
C95A H95A 0.9600 . ?
C95A H95B 0.9600 . ?
C95A H95C 0.9600 . ?
O91B C94B 1.373(18) . ?
C94B C95B 1.501(18) . ?
C94B H94C 0.9700 . ?
C94B H94D 0.9700 . ?
C95B H95D 0.9600 . ?
C95B H95E 0.9600 . ?
C95B H95F 0.9600 . ?

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
C61 Ir1 N50 81.5(2) . . ?
C61 Ir1 C40 78.8(3) . . ?
N50 Ir1 C40 93.5(3) . . ?
C61 Ir1 N40 93.6(2) . . ?
N50 Ir1 N40 172.9(2) . . ?
C40 Ir1 N40 80.4(3) . . ?
C61 Ir1 N2 176.6(3) . . ?
N50 Ir1 N2 96.4(2) . . ?
C40 Ir1 N2 104.0(2) . . ?
N40 Ir1 N2 88.7(2) . . ?
C61 Ir1 N1 102.2(2) . . ?
N50 Ir1 N1 94.9(2) . . ?
C40 Ir1 N1 171.6(2) . . ?
N40 Ir1 N1 91.2(2) . . ?
N2 Ir1 N1 75.3(2) . . ?
F3 P1 F5 95.3(7) . . ?
F3 P1 F2 88.7(8) . . ?
F5 P1 F2 175.5(7) . . ?
F3 P1 F4 97.3(6) . . ?
F5 P1 F4 90.0(4) . . ?
F2 P1 F4 91.5(5) . . ?
F3 P1 F1 89.3(6) . . ?
F5 P1 F1 90.6(5) . . ?
F2 P1 F1 87.5(6) . . ?
F4 P1 F1 173.3(5) . . ?
F3 P1 F6 176.6(7) . . ?
F5 P1 F6 84.0(6) . . ?
F2 P1 F6 91.9(7) . . ?
F4 P1 F6 86.0(5) . . ?
F1 P1 F6 87.4(5) . . ?
C40 C42 C33 123.7(7) . . ?
C40 C42 C41 115.6(6) . . ?
C33 C42 C41 120.6(7) . . ?
N40 C39 C38 123.6(7) . . ?
N40 C39 H39 118.2 . . ?
C38 C39 H39 118.2 . . ?
N50 C63 C54 122.7(6) . . ?
N50 C63 C62 115.4(6) . . ?
C54 C63 C62 121.9(6) . . ?
C35 C34 C33 123.8(8) . . ?
C35 C34 H34 118.1 . . ?
C33 C34 H34 118.1 . . ?
N50 C51 C52 123.1(7) . . ?
N50 C51 H51 118.5 . . ?
C52 C51 H51 118.5 . . ?
C8 C7 C6 120.0(7) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C9 N1 C1 117.3(6) . . ?
C9 N1 Ir1 113.2(5) . . ?
C1 N1 Ir1 128.0(4) . . ?
C31 C30 C40 120.1(7) . . ?
C31 C30 H30 119.9 . . ?
C40 C30 H30 119.9 . . ?
C42 C40 C30 117.0(6) . . ?
C42 C40 Ir1 113.7(5) . . ?
C30 C40 Ir1 128.9(6) . . ?
C39 N40 C41 117.9(6) . . ?
C39 N40 Ir1 129.2(5) . . ?
C41 N40 Ir1 112.9(5) . . ?
C51 N50 C63 117.3(6) . . ?
C51 N50 Ir1 129.0(5) . . ?
C63 N50 Ir1 113.8(4) . . ?
N40 C41 C42 117.4(6) . . ?
N40 C41 C36 121.9(7) . . ?
C42 C41 C36 120.7(7) . . ?
C58 C59 C60 121.0(7) . . ?
C58 C59 H59 119.5 . . ?
C60 C59 H59 119.5 . . ?
C32 C31 C30 121.1(8) . . ?
C32 C31 H31 119.4 . . ?
C30 C31 H31 119.4 . . ?
C34 C35 C36 121.3(8) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C10 N2 C18 118.4(5) . . ?
C10 N2 Ir1 114.3(4) . . ?
C18 N2 Ir1 126.6(4) . . ?
C42 C33 C32 117.7(8) . . ?
C42 C33 C34 117.4(8) . . ?
C32 C33 C34 124.9(8) . . ?
C55 C56 C57 122.3(6) . . ?
C55 C56 H56 118.9 . . ?
C57 C56 H56 118.9 . . ?
C15 C14 C13 120.8(7) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
N1 C1 C2 121.1(6) . . ?
N1 C1 C6 122.5(7) . . ?
C2 C1 C6 116.4(6) . . ?
C52 C53 C54 118.4(7) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
C37 C36 C41 117.0(8) . . ?
C37 C36 C35 126.8(8) . . ?
C41 C36 C35 116.1(8) . . ?
C58 C57 C56 126.2(7) . . ?
C58 C57 C62 115.2(7) . . ?
C56 C57 C62 118.6(6) . . ?
C3 C2 C1 121.1(7) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 121.1(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C7 C8 C9 119.7(8) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C16 C17 C18 120.3(6) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C7 C6 C1 117.2(7) . . ?
C7 C6 C5 122.2(7) . . ?
C1 C6 C5 120.6(7) . . ?
C11 C12 C13 120.8(7) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C11 C10 120.0(7) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C61 C62 C57 124.1(6) . . ?
C61 C62 C63 117.2(6) . . ?
C57 C62 C63 118.7(7) . . ?
C63 C54 C53 118.3(6) . . ?
C63 C54 C55 117.5(6) . . ?
C53 C54 C55 124.1(7) . . ?
C4 C5 C6 120.4(8) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C59 C58 C57 121.7(7) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C31 C32 C33 120.3(7) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
N2 C10 C11 122.0(7) . . ?
N2 C10 C9 116.9(6) . . ?
C11 C10 C9 121.1(6) . . ?
C12 C13 C14 123.5(7) . . ?
C12 C13 C18 118.1(7) . . ?
C14 C13 C18 118.3(7) . . ?
C56 C55 C54 120.9(7) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C5 C4 C3 120.3(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C60 C61 C62 117.3(6) . . ?
C60 C61 Ir1 130.6(5) . . ?
C62 C61 Ir1 112.2(4) . . ?
C37 C38 C39 119.4(8) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C53 C52 C51 120.2(7) . . ?
C53 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
C61 C60 C59 120.7(7) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
N2 C18 C17 120.5(6) . . ?
N2 C18 C13 120.5(6) . . ?
C17 C18 C13 118.9(6) . . ?
N1 C9 C8 123.0(7) . . ?
N1 C9 C10 116.3(6) . . ?
C8 C9 C10 120.7(6) . . ?
C17 C16 C15 120.5(8) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C14 C15 C16 121.1(8) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C38 C37 C36 120.3(7) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
O91B C91 O90 105(2) . . ?
O91B C91 O91A 36.9(18) . . ?
O90 C91 O91A 112.3(17) . . ?
O91B C91 C92 124(2) . . ?
O90 C91 C92 127.8(12) . . ?
O91A C91 C92 117.1(15) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 O91A C94A 121(3) . . ?
O91A C94A C95A 111(2) . . ?
O91A C94A H94A 109.3 . . ?
C95A C94A H94A 109.3 . . ?
O91A C94A H94B 109.3 . . ?
C95A C94A H94B 109.3 . . ?
H94A C94A H94B 108.0 . . ?
C94A C95A H95A 109.5 . . ?
C94A C95A H95B 109.5 . . ?
H95A C95A H95B 109.5 . . ?
C94A C95A H95C 109.5 . . ?
H95A C95A H95C 109.5 . . ?
H95B C95A H95C 109.5 . . ?
C91 O91B C94B 129(3) . . ?
O91B C94B C95B 101(2) . . ?
O91B C94B H94C 111.5 . . ?
C95B C94B H94C 111.5 . . ?
O91B C94B H94D 111.5 . . ?
C95B C94B H94D 111.5 . . ?
H94C C94B H94D 109.3 . . ?
C94B C95B H95D 109.5 . . ?
C94B C95B H95E 109.5 . . ?
H95D C95B H95E 109.5 . . ?
C94B C95B H95F 109.5 . . ?
H95D C95B H95F 109.5 . . ?
H95E C95B H95F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.940
_diffrn_reflns_theta_full        28.02
_diffrn_measured_fraction_theta_full 0.940
_refine_diff_density_max         1.974
_refine_diff_density_min         -3.488
_refine_diff_density_rms         0.209

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl Acetate'
_exptl_crystal_preparation       ', Luminescent'
