# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_gs88

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H30 Ir N4, F6 P'
_chemical_formula_sum            'C42 H30 F6 Ir N4 P'
_chemical_formula_weight         927.89

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c a'
_space_group_name_Hall           '-C 2b 2bc'

_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+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'

_cell_length_a                   23.8655(10)
_cell_length_b                   34.2298(10)
_cell_length_c                   17.5645(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     14348.6(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9974
_cell_measurement_theta_min      4.52
_cell_measurement_theta_max      67.78

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_F_000             7296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    8.224
_shelx_estimated_absorpt_T_min   0.265
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_T_max  0.781
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 Each PF6 is heavily disordered over special positions, in ways which are
 not possible to model sensibly. Each PF6 is best modelled with minimal
 disorder and larger ellipsoids to compensate for further disorder.
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            108787
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.380
_diffrn_reflns_theta_max         68.181
_diffrn_reflns_theta_full        66.500
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6518
_reflns_number_gt                5227
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0473P)²+144.2324P] 
 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         6518
_refine_ls_number_parameters     510
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1222
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001

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 0.21682(2) 0.36392(2) 0.50223(2) 0.03633(11) Uani 1 1 d . . . . .
N1 N 0.26928(19) 0.34025(14) 0.5904(3) 0.0401(10) Uani 1 1 d . . . . .
N2 N 0.18936(19) 0.39441(15) 0.6070(3) 0.0420(11) Uani 1 1 d . . . . .
C1 C 0.3026(3) 0.30906(19) 0.5834(4) 0.0514(15) Uani 1 1 d . . . . .
H1A H 0.3026 0.2953 0.5377 0.062 Uiso 1 1 calc R U . . .
C2 C 0.3370(3) 0.2966(2) 0.6415(4) 0.0562(16) Uani 1 1 d . . . . .
H2A H 0.3601 0.2750 0.6349 0.067 Uiso 1 1 calc R U . . .
C3 C 0.3366(3) 0.3167(2) 0.7094(4) 0.0584(17) Uani 1 1 d . . . . .
H3A H 0.3592 0.3086 0.7495 0.070 Uiso 1 1 calc R U . . .
C4 C 0.3026(3) 0.3485(2) 0.7175(4) 0.0541(15) Uani 1 1 d . . . . .
H4A H 0.3019 0.3623 0.7631 0.065 Uiso 1 1 calc R U . . .
C5 C 0.2691(2) 0.36014(18) 0.6565(3) 0.0434(13) Uani 1 1 d . . . . .
C6 C 0.2293(2) 0.39343(19) 0.6617(3) 0.0444(13) Uani 1 1 d . . . . .
C7 C 0.2330(3) 0.4215(2) 0.7171(4) 0.0575(17) Uani 1 1 d . . . . .
H7A H 0.2609 0.4201 0.7539 0.069 Uiso 1 1 calc R U . . .
C8 C 0.1954(3) 0.4516(2) 0.7178(4) 0.0643(19) Uani 1 1 d . . . . .
H8A H 0.1990 0.4717 0.7530 0.077 Uiso 1 1 calc R U . . .
C9 C 0.1520(3) 0.4518(2) 0.6658(4) 0.0579(17) Uani 1 1 d . . . . .
H9A H 0.1256 0.4717 0.6661 0.069 Uiso 1 1 calc R U . . .
C10 C 0.1486(2) 0.42184(19) 0.6131(3) 0.0463(14) Uani 1 1 d . . . . .
C11 C 0.0973(2) 0.4183(2) 0.5655(3) 0.0522(16) Uani 1 1 d . . . . .
C12 C 0.0800(3) 0.4502(3) 0.5187(4) 0.070(2) Uani 1 1 d . . . . .
H12A H 0.1017 0.4727 0.5172 0.083 Uiso 1 1 calc R U . . .
C13 C 0.0323(3) 0.4482(3) 0.4761(5) 0.075(2) Uani 1 1 d . . . . .
H13A H 0.0224 0.4687 0.4441 0.090 Uiso 1 1 calc R U . . .
C14 C -0.0008(3) 0.4159(2) 0.4806(4) 0.0630(18) Uani 1 1 d . . . . .
C15 C -0.0510(3) 0.4122(3) 0.4328(5) 0.087(3) Uani 1 1 d . . . . .
H15A H -0.0604 0.4317 0.3982 0.104 Uiso 1 1 calc R U . . .
C16 C -0.0829(4) 0.3806(4) 0.4398(6) 0.095(3) Uani 1 1 d . . . . .
H16A H -0.1151 0.3783 0.4103 0.114 Uiso 1 1 calc R U . . .
C17 C -0.0687(4) 0.3504(4) 0.4909(6) 0.094(3) Uani 1 1 d . . . . .
H17A H -0.0914 0.3284 0.4938 0.113 Uiso 1 1 calc R U . . .
C18 C -0.0227(3) 0.3528(3) 0.5362(6) 0.084(3) Uani 1 1 d . . . . .
H18A H -0.0148 0.3331 0.5710 0.101 Uiso 1 1 calc R U . . .
C19 C 0.0119(3) 0.3846(2) 0.5300(5) 0.0611(18) Uani 1 1 d . . . . .
C20 C 0.0638(3) 0.3870(2) 0.5726(4) 0.0567(17) Uani 1 1 d . . . . .
H20A H 0.0739 0.3667 0.6050 0.068 Uiso 1 1 calc R U . . .
C21 C 0.2571(3) 0.33695(18) 0.4168(3) 0.0443(13) Uani 1 1 d . . . . .
C22 C 0.2456(3) 0.2994(2) 0.3878(3) 0.0538(15) Uani 1 1 d . . . . .
H22A H 0.2154 0.2853 0.4068 0.065 Uiso 1 1 calc R U . . .
C23 C 0.2787(3) 0.2835(2) 0.3315(4) 0.065(2) Uani 1 1 d . . . . .
H23A H 0.2708 0.2586 0.3132 0.078 Uiso 1 1 calc R U . . .
C24 C 0.3234(3) 0.3040(3) 0.3022(4) 0.072(2) Uani 1 1 d . . . . .
H24A H 0.3451 0.2931 0.2637 0.086 Uiso 1 1 calc R U . . .
C25 C 0.3360(3) 0.3406(3) 0.3299(4) 0.0659(19) Uani 1 1 d . . . . .
H25A H 0.3665 0.3542 0.3104 0.079 Uiso 1 1 calc R U . . .
C26 C 0.3030(3) 0.3574(2) 0.3873(3) 0.0501(15) Uani 1 1 d . . . . .
C27 C 0.3132(3) 0.3958(2) 0.4205(4) 0.0501(14) Uani 1 1 d . . . . .
C28 C 0.3533(3) 0.4224(2) 0.3973(4) 0.0634(18) Uani 1 1 d . . . . .
H28A H 0.3781 0.4157 0.3586 0.076 Uiso 1 1 calc R U . . .
C29 C 0.3569(3) 0.4579(3) 0.4300(5) 0.076(2) Uani 1 1 d . . . . .
H29A H 0.3842 0.4756 0.4145 0.091 Uiso 1 1 calc R U . . .
C30 C 0.3193(4) 0.4677(2) 0.4874(5) 0.074(2) Uani 1 1 d . . . . .
H30A H 0.3200 0.4924 0.5095 0.089 Uiso 1 1 calc R U . . .
C31 C 0.2813(3) 0.4403(2) 0.5108(4) 0.0580(18) Uani 1 1 d . . . . .
H31A H 0.2574 0.4464 0.5509 0.070 Uiso 1 1 calc R U . . .
N3 N 0.2774(2) 0.40512(15) 0.4780(3) 0.0442(11) Uani 1 1 d . . . . .
C32 C 0.1644(3) 0.38467(19) 0.4216(3) 0.0463(14) Uani 1 1 d . . . . .
C33 C 0.1682(3) 0.4196(2) 0.3800(4) 0.0564(16) Uani 1 1 d . . . . .
H33A H 0.1973 0.4369 0.3902 0.068 Uiso 1 1 calc R U . . .
C34 C 0.1295(3) 0.4286(3) 0.3241(4) 0.069(2) Uani 1 1 d . . . . .
H34A H 0.1327 0.4519 0.2973 0.083 Uiso 1 1 calc R U . . .
C35 C 0.0861(3) 0.4032(3) 0.3079(4) 0.076(2) Uani 1 1 d . . . . .
H35A H 0.0605 0.4093 0.2698 0.092 Uiso 1 1 calc R U . . .
C36 C 0.0807(3) 0.3689(3) 0.3477(4) 0.065(2) Uani 1 1 d . . . . .
H36A H 0.0512 0.3520 0.3371 0.078 Uiso 1 1 calc R U . . .
C37 C 0.1200(3) 0.35962(19) 0.4046(3) 0.0474(14) Uani 1 1 d . . . . .
C38 C 0.1155(2) 0.3250(2) 0.4525(4) 0.0496(15) Uani 1 1 d . . . . .
C39 C 0.0753(3) 0.2958(2) 0.4480(5) 0.066(2) Uani 1 1 d . . . . .
H39A H 0.0480 0.2970 0.4102 0.079 Uiso 1 1 calc R U . . .
C40 C 0.0751(3) 0.2653(2) 0.4980(5) 0.077(3) Uani 1 1 d . . . . .
H40A H 0.0485 0.2455 0.4936 0.093 Uiso 1 1 calc R U . . .
C41 C 0.1148(3) 0.2640(2) 0.5553(5) 0.073(2) Uani 1 1 d . . . . .
H41A H 0.1147 0.2438 0.5909 0.088 Uiso 1 1 calc R U . . .
C42 C 0.1540(3) 0.2931(2) 0.5584(4) 0.0571(16) Uani 1 1 d . . . . .
H42A H 0.1809 0.2923 0.5967 0.069 Uiso 1 1 calc R U . . .
N4 N 0.1554(2) 0.32270(15) 0.5081(3) 0.0442(11) Uani 1 1 d . . . . .
P1 P 0.0000 0.48062(14) 0.7500 0.0824(9) Uani 1 2 d S T P . .
F10 F -0.0582(4) 0.4873(3) 0.7146(6) 0.189(4) Uani 1 1 d . . . . .
F11 F -0.0120(7) 0.4720(6) 0.8336(7) 0.132(6) Uani 0.5 1 d . . P A 1
F12 F 0.0000 0.4422(12) 0.7500 0.275(16) Uani 0.5 2 d S TU P A 1
F13 F 0.0000 0.5280(7) 0.7500 0.23(2) Uani 0.5 2 d S T P A 1
F11' F -0.0318(6) 0.5069(6) 0.8045(16) 0.179(10) Uani 0.5 1 d . . P A 2
F12' F 0.0373(8) 0.4431(5) 0.7249(16) 0.197(10) Uani 0.5 1 d . U P A 2
P2 P 0.0000 0.2500 0.7500 0.134(3) Uani 1 4 d S T P . .
F20 F 0.0580(6) 0.2500 0.7500 0.368(18) Uani 1 2 d S T P . .
F21 F 0.0083(11) 0.2230(5) 0.6855(9) 0.365(11) Uani 1 1 d . . . . .
P3 P 0.0000 0.2500 0.2500 0.0684(10) Uani 1 4 d S T P . .
F30 F 0.0647(4) 0.2500 0.2500 0.192(7) Uani 1 2 d S T P . .
F31 F 0.0000 0.2954(3) 0.2500 0.157(4) Uani 1 2 d S T P . .
F32 F 0.0000 0.2500 0.3369(5) 0.198(7) Uani 1 2 d S T P . .


_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 C21 2.007(6) . ?
Ir1 C32 2.019(6) . ?
Ir1 N4 2.037(5) . ?
Ir1 N3 2.064(5) . ?
Ir1 N1 2.150(5) . ?
Ir1 N2 2.215(5) . ?
N1 C1 1.337(8) . ?
N1 C5 1.346(7) . ?
N2 C6 1.353(8) . ?
N2 C10 1.356(8) . ?
C1 C2 1.377(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.377(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.364(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(9) . ?
C4 H4A 0.9300 . ?
C5 C6 1.486(9) . ?
C6 C7 1.370(9) . ?
C7 C8 1.364(10) . ?
C7 H7A 0.9300 . ?
C8 C9 1.381(10) . ?
C8 H8A 0.9300 . ?
C9 C10 1.383(9) . ?
C9 H9A 0.9300 . ?
C10 C11 1.489(8) . ?
C11 C20 1.342(10) . ?
C11 C12 1.428(11) . ?
C12 C13 1.366(11) . ?
C12 H12A 0.9300 . ?
C13 C14 1.359(12) . ?
C13 H13A 0.9300 . ?
C14 C19 1.414(11) . ?
C14 C15 1.470(11) . ?
C15 C16 1.329(14) . ?
C15 H15A 0.9300 . ?
C16 C17 1.410(15) . ?
C16 H16A 0.9300 . ?
C17 C18 1.358(13) . ?
C17 H17A 0.9300 . ?
C18 C19 1.370(11) . ?
C18 H18A 0.9300 . ?
C19 C20 1.447(10) . ?
C20 H20A 0.9300 . ?
C21 C26 1.399(9) . ?
C21 C22 1.408(9) . ?
C22 C23 1.379(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.376(12) . ?
C23 H23A 0.9300 . ?
C24 C25 1.377(11) . ?
C24 H24A 0.9300 . ?
C25 C26 1.403(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.459(9) . ?
C27 N3 1.362(8) . ?
C27 C28 1.382(10) . ?
C28 C29 1.346(11) . ?
C28 H28A 0.9300 . ?
C29 C30 1.390(11) . ?
C29 H29A 0.9300 . ?
C30 C31 1.367(10) . ?
C30 H30A 0.9300 . ?
C31 N3 1.339(9) . ?
C31 H31A 0.9300 . ?
C32 C37 1.395(9) . ?
C32 C33 1.403(9) . ?
C33 C34 1.382(10) . ?
C33 H33A 0.9300 . ?
C34 C35 1.383(12) . ?
C34 H34A 0.9300 . ?
C35 C36 1.371(12) . ?
C35 H35A 0.9300 . ?
C36 C37 1.408(9) . ?
C36 H36A 0.9300 . ?
C37 C38 1.457(9) . ?
C38 N4 1.366(8) . ?
C38 C39 1.389(9) . ?
C39 C40 1.366(11) . ?
C39 H39A 0.9300 . ?
C40 C41 1.383(11) . ?
C40 H40A 0.9300 . ?
C41 C42 1.369(10) . ?
C41 H41A 0.9300 . ?
C42 N4 1.346(8) . ?
C42 H42A 0.9300 . ?
P1 F12 1.32(4) . ?
P1 F11' 1.517(15) 3_556 ?
P1 F11' 1.517(15) . ?
P1 F11 1.524(11) 3_556 ?
P1 F11 1.524(11) . ?
P1 F10 1.539(8) . ?
P1 F10 1.539(8) 3_556 ?
P1 F13 1.62(2) . ?
P1 F12' 1.625(16) . ?
P1 F12' 1.625(16) 3_556 ?
P2 F20 1.384(14) 6_455 ?
P2 F20 1.384(14) . ?
P2 F21 1.475(13) 8_456 ?
P2 F21 1.475(13) 3_556 ?
P2 F21 1.475(13) 6_455 ?
P2 F21 1.475(13) . ?
P3 F32 1.527(9) 3 ?
P3 F32 1.527(9) . ?
P3 F30 1.543(9) 6_455 ?
P3 F30 1.543(9) . ?
P3 F31 1.555(10) 6_455 ?
P3 F31 1.555(10) . ?

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
C21 Ir1 C32 86.2(2) . . ?
C21 Ir1 N4 93.6(2) . . ?
C32 Ir1 N4 80.4(2) . . ?
C21 Ir1 N3 79.9(2) . . ?
C32 Ir1 N3 92.8(2) . . ?
N4 Ir1 N3 171.01(19) . . ?
C21 Ir1 N1 95.0(2) . . ?
C32 Ir1 N1 177.2(2) . . ?
N4 Ir1 N1 96.98(18) . . ?
N3 Ir1 N1 89.86(19) . . ?
C21 Ir1 N2 168.5(2) . . ?
C32 Ir1 N2 103.5(2) . . ?
N4 Ir1 N2 94.10(18) . . ?
N3 Ir1 N2 93.24(19) . . ?
N1 Ir1 N2 75.60(18) . . ?
C1 N1 C5 119.0(5) . . ?
C1 N1 Ir1 125.5(4) . . ?
C5 N1 Ir1 115.4(4) . . ?
C6 N2 C10 117.8(5) . . ?
C6 N2 Ir1 111.7(4) . . ?
C10 N2 Ir1 127.1(4) . . ?
N1 C1 C2 122.2(6) . . ?
N1 C1 H1A 118.9 . . ?
C2 C1 H1A 118.9 . . ?
C3 C2 C1 119.0(6) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 119.2(6) . . ?
C3 C4 H4A 120.4 . . ?
C5 C4 H4A 120.4 . . ?
N1 C5 C4 121.1(6) . . ?
N1 C5 C6 116.3(5) . . ?
C4 C5 C6 122.5(6) . . ?
N2 C6 C7 122.1(6) . . ?
N2 C6 C5 115.1(5) . . ?
C7 C6 C5 122.8(6) . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 H7A 120.2 . . ?
C6 C7 H7A 120.2 . . ?
C7 C8 C9 119.4(6) . . ?
C7 C8 H8A 120.3 . . ?
C9 C8 H8A 120.3 . . ?
C8 C9 C10 118.9(6) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 120.6 . . ?
N2 C10 C9 121.5(6) . . ?
N2 C10 C11 119.3(5) . . ?
C9 C10 C11 119.0(6) . . ?
C20 C11 C12 119.5(6) . . ?
C20 C11 C10 120.3(6) . . ?
C12 C11 C10 119.8(6) . . ?
C13 C12 C11 121.2(8) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C14 C13 C12 119.5(9) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C13 C14 C19 121.9(7) . . ?
C13 C14 C15 120.7(8) . . ?
C19 C14 C15 117.4(8) . . ?
C16 C15 C14 119.0(10) . . ?
C16 C15 H15A 120.5 . . ?
C14 C15 H15A 120.5 . . ?
C15 C16 C17 121.2(9) . . ?
C15 C16 H16A 119.4 . . ?
C17 C16 H16A 119.4 . . ?
C18 C17 C16 121.5(10) . . ?
C18 C17 H17A 119.3 . . ?
C16 C17 H17A 119.3 . . ?
C17 C18 C19 119.4(11) . . ?
C17 C18 H18A 120.3 . . ?
C19 C18 H18A 120.3 . . ?
C18 C19 C14 121.4(8) . . ?
C18 C19 C20 121.4(8) . . ?
C14 C19 C20 117.2(7) . . ?
C11 C20 C19 120.5(7) . . ?
C11 C20 H20A 119.8 . . ?
C19 C20 H20A 119.8 . . ?
C26 C21 C22 118.3(6) . . ?
C26 C21 Ir1 114.9(4) . . ?
C22 C21 Ir1 126.6(5) . . ?
C23 C22 C21 120.6(7) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C24 C23 C22 120.7(7) . . ?
C24 C23 H23A 119.6 . . ?
C22 C23 H23A 119.6 . . ?
C25 C24 C23 120.1(7) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.2(7) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C21 C26 C25 120.1(7) . . ?
C21 C26 C27 115.7(5) . . ?
C25 C26 C27 124.2(6) . . ?
N3 C27 C28 119.9(6) . . ?
N3 C27 C26 113.8(6) . . ?
C28 C27 C26 126.3(6) . . ?
C29 C28 C27 120.9(7) . . ?
C29 C28 H28A 119.6 . . ?
C27 C28 H28A 119.6 . . ?
C28 C29 C30 119.1(7) . . ?
C28 C29 H29A 120.4 . . ?
C30 C29 H29A 120.4 . . ?
C31 C30 C29 118.7(7) . . ?
C31 C30 H30A 120.7 . . ?
C29 C30 H30A 120.7 . . ?
N3 C31 C30 122.3(7) . . ?
N3 C31 H31A 118.9 . . ?
C30 C31 H31A 118.9 . . ?
C31 N3 C27 119.1(6) . . ?
C31 N3 Ir1 125.1(4) . . ?
C27 N3 Ir1 115.6(4) . . ?
C37 C32 C33 117.5(6) . . ?
C37 C32 Ir1 113.8(5) . . ?
C33 C32 Ir1 128.7(5) . . ?
C34 C33 C32 121.1(7) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C33 C34 C35 120.3(8) . . ?
C33 C34 H34A 119.8 . . ?
C35 C34 H34A 119.8 . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 119.4(8) . . ?
C35 C36 H36A 120.3 . . ?
C37 C36 H36A 120.3 . . ?
C32 C37 C36 121.3(7) . . ?
C32 C37 C38 115.6(5) . . ?
C36 C37 C38 123.0(6) . . ?
N4 C38 C39 118.7(7) . . ?
N4 C38 C37 114.1(6) . . ?
C39 C38 C37 127.1(6) . . ?
C40 C39 C38 121.1(7) . . ?
C40 C39 H39A 119.4 . . ?
C38 C39 H39A 119.4 . . ?
C39 C40 C41 119.4(7) . . ?
C39 C40 H40A 120.3 . . ?
C41 C40 H40A 120.3 . . ?
C42 C41 C40 118.3(8) . . ?
C42 C41 H41A 120.9 . . ?
C40 C41 H41A 120.9 . . ?
N4 C42 C41 122.6(7) . . ?
N4 C42 H42A 118.7 . . ?
C41 C42 H42A 118.7 . . ?
C42 N4 C38 119.8(6) . . ?
C42 N4 Ir1 124.9(4) . . ?
C38 N4 Ir1 115.2(4) . . ?
F11' P1 F11' 107(2) 3_556 . ?
F12 P1 F11 78.9(9) . 3_556 ?
F12 P1 F11 78.9(9) . . ?
F11 P1 F11 157.7(17) 3_556 . ?
F12 P1 F10 98.5(5) . . ?
F11' P1 F10 96.2(8) 3_556 . ?
F11' P1 F10 73.5(9) . . ?
F11 P1 F10 79.0(7) 3_556 . ?
F11 P1 F10 104.4(8) . . ?
F12 P1 F10 98.5(5) . 3_556 ?
F11' P1 F10 73.5(9) 3_556 3_556 ?
F11' P1 F10 96.2(8) . 3_556 ?
F11 P1 F10 104.4(8) 3_556 3_556 ?
F11 P1 F10 79.0(7) . 3_556 ?
F10 P1 F10 162.9(9) . 3_556 ?
F12 P1 F13 180.0 . . ?
F11 P1 F13 101.1(9) 3_556 . ?
F11 P1 F13 101.1(9) . . ?
F10 P1 F13 81.5(5) . . ?
F10 P1 F13 81.5(5) 3_556 . ?
F11' P1 F12' 91.4(10) 3_556 . ?
F11' P1 F12' 156.1(18) . . ?
F10 P1 F12' 120.2(11) . . ?
F10 P1 F12' 74.5(9) 3_556 . ?
F11' P1 F12' 156.1(18) 3_556 3_556 ?
F11' P1 F12' 91.4(10) . 3_556 ?
F10 P1 F12' 74.5(9) . 3_556 ?
F10 P1 F12' 120.2(11) 3_556 3_556 ?
F12' P1 F12' 75.4(11) . 3_556 ?
F20 P2 F20 180.0 6_455 . ?
F20 P2 F21 97.8(10) 6_455 8_456 ?
F20 P2 F21 82.2(10) . 8_456 ?
F20 P2 F21 82.2(10) 6_455 3_556 ?
F20 P2 F21 97.8(10) . 3_556 ?
F21 P2 F21 79.7(15) 8_456 3_556 ?
F20 P2 F21 82.2(10) 6_455 6_455 ?
F20 P2 F21 97.8(10) . 6_455 ?
F21 P2 F21 102.4(16) 8_456 6_455 ?
F21 P2 F21 164(2) 3_556 6_455 ?
F20 P2 F21 97.8(10) 6_455 . ?
F20 P2 F21 82.2(10) . . ?
F21 P2 F21 164(2) 8_456 . ?
F21 P2 F21 102.4(16) 3_556 . ?
F21 P2 F21 79.7(15) 6_455 . ?
F32 P3 F32 180.0 3 . ?
F32 P3 F30 90.000(1) 3 6_455 ?
F32 P3 F30 90.000(1) . 6_455 ?
F32 P3 F30 90.000(1) 3 . ?
F32 P3 F30 90.000(1) . . ?
F30 P3 F30 180.0 6_455 . ?
F32 P3 F31 90.0 3 6_455 ?
F32 P3 F31 90.0 . 6_455 ?
F30 P3 F31 90.000(1) 6_455 6_455 ?
F30 P3 F31 90.0 . 6_455 ?
F32 P3 F31 90.0 3 . ?
F32 P3 F31 90.0 . . ?
F30 P3 F31 90.0 6_455 . ?
F30 P3 F31 90.000(1) . . ?
F31 P3 F31 180.0 6_455 . ?

_refine_diff_density_max         2.867
_refine_diff_density_min         -0.717
_refine_diff_density_rms         0.118

_shelxl_version_number           2013-2



_database_code_depnum_ccdc_archive 'CCDC 972526'
