# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013


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#  This CIF contains data from an original supplementary publication 
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#  experimental, refinement, atomic coordinates, 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 876293'
#TrackingRef 'data1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H24 F2 Ir N3'
_chemical_formula_weight         740.79

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'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Cmca

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

_cell_length_a                   16.8186(11)
_cell_length_b                   18.5800(11)
_cell_length_c                   17.7923(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5559.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9415
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      24.98

_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.770
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2896
_exptl_absorpt_coefficient_mu    4.849
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5109
_exptl_absorpt_correction_T_max  0.9531
_exptl_absorpt_process_details   'SADABS (Sheldrick, V2.10)'

_exptl_special_details           
;
'Blessing, Acta Cryst. (1995) A51, 33-38'
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean 512x512
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            30666
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2546
_reflns_number_gt                2141
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
This crystal structure is a very peculiar case with a disorder of the whole
molecule over a mirror plane.
All the tests performed on the collected data confirmed the unit cell we used.
Either the use of cell now at the beginning of the refinement process
(soft for twins and other problem crystals) or the use of TwinRotMat (Platon)
at the end of the data processing did not allow us to determine any twin.
Nevertheless, we solved the structure in the reduced cell in the space group P1
(without operator for generating equivalent atoms).
We have also identified the same disorder for all the independent atoms
and Platon detects some additional symetry to work within the space group Cmca.
The Ir atom is sited on a special position and around this atom we have
two orientations of the same molecule so the occupancy factors of all
atoms have been set to 0.5.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0318P)^2^+64.2885P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2546
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0760
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_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 0.5000 0.716987(6) 0.364861(6) 0.02131(3) Uani 1 2 d S . .
F1 F 0.69492(17) 0.54654(15) 0.19895(17) 0.0491(9) Uani 0.50 1 d P . .
F2 F 0.75128(19) 0.88046(15) 0.27944(15) 0.0512(9) Uani 0.50 1 d P . .
N1 N 0.43097(4) 0.63908(4) 0.42234(4) 0.0270(10) Uani 0.50 1 d PG . .
C2 C 0.36918(4) 0.65502(4) 0.47148(4) 0.0273(12) Uani 0.50 1 d PG . .
H2 H 0.3539 0.7036 0.4796 0.033 Uiso 0.50 1 calc PR . .
C3 C 0.32972(5) 0.59984(5) 0.50877(5) 0.0367(14) Uani 0.50 1 d PG . .
H3 H 0.2875 0.6107 0.5423 0.044 Uiso 0.50 1 calc PR . .
C4 C 0.35204(5) 0.52871(4) 0.49691(5) 0.0409(14) Uani 0.50 1 d PG . .
H4 H 0.3251 0.4910 0.5224 0.049 Uiso 0.50 1 calc PR . .
C5 C 0.41383(5) 0.51276(4) 0.44778(5) 0.0382(14) Uani 0.50 1 d PG . .
H5 H 0.4291 0.4641 0.4397 0.046 Uiso 0.50 1 calc PR . .
C6 C 0.45330(5) 0.56795(4) 0.41049(4) 0.0291(12) Uani 0.50 1 d PG . .
C7 C 0.51766(5) 0.56018(4) 0.35717(5) 0.0283(16) Uani 0.50 1 d PG . .
C8 C 0.54631(6) 0.49326(5) 0.33512(6) 0.0351(13) Uani 0.50 1 d PG . .
H8 H 0.5250 0.4507 0.3568 0.042 Uiso 0.50 1 calc PR . .
C9 C 0.60612(6) 0.48864(5) 0.28143(6) 0.0418(15) Uani 0.50 1 d PG . .
H9 H 0.6257 0.4429 0.2664 0.050 Uiso 0.50 1 calc PR . .
C10 C 0.63729(6) 0.55095(6) 0.24977(6) 0.0356(13) Uani 0.50 1 d PG . .
C11 C 0.60864(6) 0.61788(5) 0.27182(5) 0.0293(12) Uani 0.50 1 d PG . .
H11 H 0.6299 0.6605 0.2502 0.035 Uiso 0.50 1 calc PR . .
C12 C 0.54882(5) 0.62249(5) 0.32551(5) 0.0286(12) Uani 0.50 1 d PG . .
N13 N 0.42931(6) 0.72044(5) 0.26797(4) 0.0268(10) Uani 0.50 1 d PG . .
C14 C 0.35687(6) 0.68526(5) 0.25987(4) 0.0305(12) Uani 0.50 1 d PG . .
H14 H 0.3369 0.6562 0.2996 0.037 Uiso 0.50 1 calc PR . .
C15 C 0.31368(7) 0.69254(6) 0.19370(5) 0.0348(13) Uani 0.50 1 d PG . .
H15 H 0.2642 0.6685 0.1882 0.042 Uiso 0.50 1 calc PR . .
C16 C 0.34293(8) 0.73501(7) 0.13562(5) 0.0343(13) Uani 0.50 1 d PG . .
H16 H 0.3134 0.7400 0.0904 0.041 Uiso 0.50 1 calc PR . .
C17 C 0.41536(8) 0.77019(6) 0.14372(5) 0.0321(13) Uani 0.50 1 d PG . .
H17 H 0.4353 0.7992 0.1040 0.038 Uiso 0.50 1 calc PR . .
C18 C 0.45855(7) 0.76290(5) 0.20989(5) 0.0262(11) Uani 0.50 1 d PG . .
C19 C 0.53474(7) 0.79429(5) 0.22697(5) 0.0236(11) Uani 0.50 1 d PG . .
C20 C 0.57496(8) 0.83608(6) 0.17450(6) 0.0348(13) Uani 0.50 1 d PG . .
H20 H 0.5521 0.8446 0.1265 0.042 Uiso 0.50 1 calc PR . .
C21 C 0.64861(8) 0.86544(7) 0.19228(7) 0.0368(14) Uani 0.50 1 d PG . .
H21 H 0.6761 0.8940 0.1564 0.044 Uiso 0.50 1 calc PR . .
C22 C 0.68204(7) 0.85300(6) 0.26253(8) 0.0339(13) Uani 0.50 1 d PG . .
C23 C 0.64183(6) 0.81120(6) 0.31500(7) 0.0280(12) Uani 0.50 1 d PG . .
H23 H 0.6647 0.8027 0.3630 0.034 Uiso 0.50 1 calc PR . .
C24 C 0.56818(6) 0.78184(5) 0.29722(5) 0.0246(11) Uani 0.50 1 d PG . .
C25 C 0.57539(5) 0.72816(5) 0.45529(5) 0.0214(11) Uani 0.50 1 d PG . .
C26 C 0.64276(5) 0.68610(5) 0.46617(6) 0.0367(14) Uani 0.50 1 d PG . .
H26 H 0.6509 0.6442 0.4365 0.044 Uiso 0.50 1 calc PR . .
C27 C 0.69826(5) 0.70529(6) 0.52048(7) 0.0352(14) Uani 0.50 1 d PG . .
H27 H 0.7443 0.6765 0.5279 0.042 Uiso 0.50 1 calc PR . .
C28 C 0.68638(6) 0.76653(6) 0.56392(7) 0.0368(14) Uani 0.50 1 d PG . .
H28 H 0.7243 0.7796 0.6010 0.044 Uiso 0.50 1 calc PR . .
C29 C 0.61901(6) 0.80859(6) 0.55304(6) 0.0340(13) Uani 0.50 1 d PG . .
H29 H 0.6109 0.8505 0.5827 0.041 Uiso 0.50 1 calc PR . .
C30 C 0.56351(6) 0.78940(5) 0.49873(5) 0.0224(10) Uani 0.50 1 d PG . .
C31 C 0.48755(8) 0.90721(5) 0.59879(6) 0.0420(10) Uani 0.50 1 d PR . .
H31 H 0.5276 0.8786 0.6218 0.050 Uiso 0.50 1 calc PR . .
C32 C 0.45768(10) 0.96590(6) 0.63639(7) 0.0573(18) Uani 0.50 1 d PR . .
H32 H 0.4771 0.9775 0.6850 0.069 Uiso 0.50 1 calc PR . .
C33 C 0.39807(10) 1.00908(5) 0.60296(8) 0.0545(17) Uani 0.50 1 d PR . .
H33 H 0.3777 1.0496 0.6292 0.065 Uiso 0.50 1 calc PR . .
C34 C 0.36957(9) 0.99269(5) 0.53261(8) 0.0488(17) Uani 0.50 1 d PR . .
H34 H 0.3296 1.0221 0.5107 0.059 Uiso 0.50 1 calc PR . .
C35 C 0.39912(8) 0.93245(4) 0.49223(7) 0.0311(13) Uani 0.50 1 d PR . .
C36 C 0.37100(7) 0.91400(4) 0.41950(7) 0.0303(12) Uani 0.50 1 d PR . .
H36 H 0.3310 0.9426 0.3965 0.036 Uiso 0.50 1 calc PR . .
C37 C 0.40088(6) 0.85531(4) 0.38189(6) 0.0324(13) Uani 0.50 1 d PR . .
H37 H 0.3814 0.8437 0.3333 0.039 Uiso 0.50 1 calc PR . .
N38 N 0.46048(5) 0.81212(4) 0.41532(5) 0.0273(10) Uani 0.50 1 d PR . .
C39 C 0.48899(6) 0.82852(4) 0.48567(5) 0.0420(10) Uani 0.50 1 d PR . .
C40 C 0.45944(7) 0.88876(4) 0.52606(6) 0.0292(12) Uani 0.50 1 d PR . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir1 0.01982(5) 0.02165(5) 0.02246(5) -0.00174(5) 0.000 0.000
F1 0.0411(15) 0.0436(15) 0.0626(19) -0.0184(14) 0.0140(14) 0.0039(14)
F2 0.0439(15) 0.0544(16) 0.0552(18) 0.0032(13) 0.0066(19) -0.0234(15)
N1 0.0232(17) 0.0290(18) 0.0287(19) 0.0025(16) -0.0012(15) -0.0027(15)
C2 0.024(2) 0.040(2) 0.018(2) 0.0040(19) 0.0025(17) -0.009(2)
C3 0.032(2) 0.049(3) 0.029(2) -0.007(2) -0.002(2) -0.002(2)
C4 0.038(3) 0.036(2) 0.049(3) 0.009(3) 0.002(2) -0.007(2)
C5 0.041(3) 0.030(2) 0.043(3) 0.003(2) -0.004(2) -0.002(2)
C6 0.026(2) 0.030(2) 0.031(2) 0.001(2) -0.006(2) 0.0052(19)
C7 0.027(4) 0.0222(17) 0.036(2) -0.0007(16) -0.0014(17) 0.0032(15)
C8 0.037(2) 0.029(2) 0.039(2) -0.004(2) -0.004(2) 0.006(2)
C9 0.033(2) 0.040(3) 0.053(3) -0.014(2) 0.005(2) 0.015(2)
C10 0.021(2) 0.043(3) 0.044(3) -0.016(2) 0.005(2) -0.002(2)
C11 0.018(2) 0.038(2) 0.032(2) -0.003(2) 0.0012(18) 0.0036(19)
C12 0.026(2) 0.034(2) 0.026(2) -0.0061(19) -0.0077(19) 0.0071(19)
N13 0.0271(18) 0.0264(18) 0.0269(19) -0.0017(16) 0.0044(15) 0.0055(16)
C14 0.022(2) 0.039(2) 0.031(2) -0.006(2) -0.005(2) 0.004(2)
C15 0.022(2) 0.047(3) 0.036(3) -0.003(2) -0.002(2) -0.002(2)
C16 0.031(2) 0.046(3) 0.025(2) -0.006(2) -0.002(2) 0.005(2)
C17 0.034(2) 0.039(3) 0.024(2) 0.0023(19) 0.003(2) 0.004(2)
C18 0.0225(19) 0.034(2) 0.023(2) -0.0062(18) -0.0011(18) 0.0013(19)
C19 0.0296(19) 0.025(2) 0.0163(19) -0.0037(17) 0.0063(16) 0.0058(17)
C20 0.037(2) 0.037(3) 0.030(2) -0.002(2) 0.005(2) 0.002(2)
C21 0.037(2) 0.029(2) 0.044(3) -0.005(2) 0.018(2) -0.002(2)
C22 0.018(2) 0.037(2) 0.047(3) -0.003(2) 0.003(2) -0.009(2)
C23 0.022(2) 0.026(2) 0.036(2) -0.0024(19) -0.002(2) 0.0005(18)
C24 0.026(2) 0.0190(19) 0.029(2) -0.0011(18) 0.0078(18) 0.0007(18)
C25 0.0199(19) 0.018(2) 0.026(2) 0.0040(16) -0.0035(17) -0.0047(16)
C26 0.040(3) 0.043(3) 0.027(2) 0.009(2) 0.002(2) 0.010(2)
C27 0.027(2) 0.051(3) 0.028(2) 0.008(2) 0.000(2) -0.003(2)
C28 0.029(2) 0.053(3) 0.029(2) 0.005(2) -0.010(2) -0.015(2)
C29 0.035(2) 0.038(2) 0.028(2) -0.007(2) -0.001(2) -0.010(2)
C30 0.0171(17) 0.0222(19) 0.028(2) 0.0079(18) 0.0000(17) -0.0025(17)
C31 0.063(2) 0.0305(13) 0.0322(14) -0.0085(12) 0.002(2) -0.002(2)
C32 0.070(4) 0.055(3) 0.047(3) -0.026(3) 0.008(3) -0.007(3)
C33 0.054(3) 0.052(3) 0.057(3) -0.031(3) 0.016(3) 0.002(3)
C34 0.041(3) 0.023(2) 0.082(4) -0.002(3) 0.009(3) 0.018(2)
C35 0.035(2) 0.021(2) 0.036(2) 0.0038(19) 0.007(2) -0.0005(19)
C36 0.023(2) 0.031(2) 0.036(2) 0.008(2) 0.0076(19) 0.0038(19)
C37 0.034(2) 0.030(2) 0.033(2) 0.001(2) -0.003(2) 0.008(2)
N38 0.0331(17) 0.0228(16) 0.0261(19) 0.0007(15) 0.0022(16) 0.0044(16)
C39 0.063(2) 0.0305(13) 0.0322(14) -0.0085(12) 0.002(2) -0.002(2)
C40 0.031(2) 0.022(2) 0.034(2) 0.0002(19) 0.006(2) -0.0067(19)

_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 C24 2.0531 12_655 ?
Ir1 C24 2.0531 . ?
Ir1 C25 2.0589 . ?
Ir1 C25 2.0589 12_655 ?
Ir1 C12 2.0609 12_655 ?
Ir1 C12 2.0609 . ?
Ir1 N38 2.0910 12_655 ?
Ir1 N38 2.0910 . ?
Ir1 N13 2.0952 . ?
Ir1 N13 2.0952(11) 12_655 ?
Ir1 N1 2.1187 . ?
Ir1 N1 2.1187 12_655 ?
F1 C10 1.328(3) . ?
F2 C22 1.306(3) . ?
N1 C2 1.3900 . ?
N1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 C7 1.4466 . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3901 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
N13 C18 1.3900 . ?
N13 C14 1.3901 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3899 . ?
C17 H17 0.9500 . ?
C18 C19 1.4403 . ?
C19 C20 1.3900 . ?
C19 C24 1.3900 . ?
C20 C21 1.3900 . ?
C20 H20 0.9500 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C25 C26 1.3900 . ?
C25 C30 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 C28 1.3899 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C39 1.4674 . ?
C31 C32 1.3745 . ?
C31 C40 1.4198 . ?
C31 H31 0.9500 . ?
C32 C33 1.4152 . ?
C32 H32 0.9500 . ?
C33 C34 1.3745 . ?
C33 H33 0.9500 . ?
C34 C35 1.4198 . ?
C34 H34 0.9500 . ?
C35 C36 1.4198 . ?
C35 C40 1.4320 . ?
C36 C37 1.3745 . ?
C36 H36 0.9500 . ?
C37 N38 1.4151 . ?
C37 H37 0.9500 . ?
N38 C39 1.3745 . ?
C39 C40 1.4198 . ?

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
C24 Ir1 C24 67.90(5) 12_655 . ?
C24 Ir1 C25 138.0 12_655 . ?
C24 Ir1 C25 93.2 . . ?
C24 Ir1 C25 93.2 12_655 12_655 ?
C24 Ir1 C25 138.0 . 12_655 ?
C25 Ir1 C25 76.0 . 12_655 ?
C24 Ir1 C12 94.5 12_655 12_655 ?
C24 Ir1 C12 121.6 . 12_655 ?
C25 Ir1 C12 126.6 . 12_655 ?
C25 Ir1 C12 96.1 12_655 12_655 ?
C24 Ir1 C12 121.6 12_655 . ?
C24 Ir1 C12 94.5 . . ?
C25 Ir1 C12 96.1 . . ?
C25 Ir1 C12 126.6 12_655 . ?
C12 Ir1 C12 47.0 12_655 . ?
C24 Ir1 N38 86.2 12_655 12_655 ?
C24 Ir1 N38 65.0 . 12_655 ?
C25 Ir1 N38 51.9 . 12_655 ?
C25 Ir1 N38 77.0 12_655 12_655 ?
C12 Ir1 N38 173.1 12_655 12_655 ?
C12 Ir1 N38 137.7 . 12_655 ?
C24 Ir1 N38 65.0 12_655 . ?
C24 Ir1 N38 86.2 . . ?
C25 Ir1 N38 77.0 . . ?
C25 Ir1 N38 51.9 12_655 . ?
C12 Ir1 N38 137.7 12_655 . ?
C12 Ir1 N38 173.1 . . ?
N38 Ir1 N38 37.1 12_655 . ?
C24 Ir1 N13 35.2 12_655 . ?
C24 Ir1 N13 79.4 . . ?
C25 Ir1 N13 171.6 . . ?
C25 Ir1 N13 106.9 12_655 . ?
C12 Ir1 N13 61.3 12_655 . ?
C12 Ir1 N13 88.4 . . ?
N38 Ir1 N13 120.5 12_655 . ?
N38 Ir1 N13 98.5 . . ?
C24 Ir1 N13 79.4 12_655 12_655 ?
C24 Ir1 N13 35.2 . 12_655 ?
C25 Ir1 N13 106.9 . 12_655 ?
C25 Ir1 N13 171.6 12_655 12_655 ?
C12 Ir1 N13 88.4 12_655 12_655 ?
C12 Ir1 N13 61.3 . 12_655 ?
N38 Ir1 N13 98.5 12_655 12_655 ?
N38 Ir1 N13 120.5 . 12_655 ?
N13 Ir1 N13 69.1 . 12_655 ?
C24 Ir1 N1 112.2 12_655 . ?
C24 Ir1 N1 171.9 . . ?
C25 Ir1 N1 91.7 . . ?
C25 Ir1 N1 49.8 12_655 . ?
C12 Ir1 N1 50.5 12_655 . ?
C12 Ir1 N1 78.5 . . ?
N38 Ir1 N1 123.0 12_655 . ?
N38 Ir1 N1 101.3 . . ?
N13 Ir1 N1 96.2 . . ?
N13 Ir1 N1 136.8 12_655 . ?
C24 Ir1 N1 171.9 12_655 12_655 ?
C24 Ir1 N1 112.2 . 12_655 ?
C25 Ir1 N1 49.8 . 12_655 ?
C25 Ir1 N1 91.7 12_655 12_655 ?
C12 Ir1 N1 78.5 12_655 12_655 ?
C12 Ir1 N1 50.5 . 12_655 ?
N38 Ir1 N1 101.3 12_655 12_655 ?
N38 Ir1 N1 123.0 . 12_655 ?
N13 Ir1 N1 136.8 . 12_655 ?
N13 Ir1 N1 96.2 12_655 12_655 ?
N1 Ir1 N1 66.5 . 12_655 ?
C2 N1 C6 120.0 . . ?
C2 N1 Ir1 124.6 . . ?
C6 N1 Ir1 115.4 . . ?
C3 C2 N1 120.0 . . ?
C3 C2 H2 120.0 . . ?
N1 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 N1 120.0 . . ?
C5 C6 C7 126.6 . . ?
N1 C6 C7 113.4 . . ?
C12 C7 C8 120.0 . . ?
C12 C7 C6 117.7 . . ?
C8 C7 C6 122.3 . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
F1 C10 C9 119.98(14) . . ?
F1 C10 C11 120.02(14) . . ?
C9 C10 C11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 Ir1 125.1 . . ?
C7 C12 Ir1 114.9 . . ?
C18 N13 C14 120.0 . . ?
C18 N13 Ir1 115.4 . . ?
C14 N13 Ir1 124.6 . . ?
C15 C14 N13 120.0 . . ?
C15 C14 H14 120.0 . . ?
N13 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 N13 120.0 . . ?
C17 C18 C19 127.2 . . ?
N13 C18 C19 112.8 . . ?
C20 C19 C24 120.0 . . ?
C20 C19 C18 121.2 . . ?
C24 C19 C18 118.8 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
F2 C22 C21 120.18(13) . . ?
F2 C22 C23 119.81(13) . . ?
C21 C22 C23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C19 120.0 . . ?
C23 C24 Ir1 126.5 . . ?
C19 C24 Ir1 113.5 . . ?
C26 C25 C30 120.0 . . ?
C26 C25 Ir1 123.7 . . ?
C30 C25 Ir1 115.4 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 120.0 . . ?
C25 C30 C39 116.1 . . ?
C29 C30 C39 123.8 . . ?
C32 C31 C40 120.9 . . ?
C32 C31 H31 119.6 . . ?
C40 C31 H31 119.6 . . ?
C31 C32 C33 120.3 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 120.3 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 120.9 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 H34 119.5 . . ?
C36 C35 C34 122.3 . . ?
C36 C35 C40 118.8 . . ?
C34 C35 C40 118.8 . . ?
C37 C36 C35 120.9 . . ?
C37 C36 H36 119.6 . . ?
C35 C36 H36 119.6 . . ?
C36 C37 N38 120.3 . . ?
C36 C37 H37 119.9 . . ?
N38 C37 H37 119.9 . . ?
C39 N38 C37 120.3 . . ?
C39 N38 Ir1 117.9 . . ?
C37 N38 Ir1 121.6 . . ?
N38 C39 C40 120.9 . . ?
N38 C39 C30 109.4 . . ?
C40 C39 C30 127.5 . . ?
C31 C40 C39 122.3 . . ?
C31 C40 C35 118.8 . . ?
C39 C40 C35 118.8 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.883
_refine_diff_density_min         -1.659
_refine_diff_density_rms         0.123
#===END