# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2007

data_global
_journal_name_full               J.Mater.Chem.
_journal_coden_cambridge         1145

_publ_section_title              
;Novel Host Material for Highly Efficient Blue
Phosphorescent OLEDs
;
loop_
_publ_author_name
'Ching Fong Shu'
'Jian-Hong Chen'
'Yun Chi'
'Chen-Han Chien'
'Chu-Ying Chuang'
'Ping-I Shih'
'Cheng-Han Yang'
_publ_contact_author_name        'Prof. Ching Fong Shu'
_publ_contact_author_email       SHU@CC.NCTU.EDU.TW

# Attachment 'ic11593.cif'

data_ic11593
_database_code_depnum_ccdc_archive 'CCDC 626385'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33.50 H18 Cl F10 Ir N4'
_chemical_formula_weight         894.17

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.0361(1)
_cell_length_b                   11.1106(1)
_cell_length_c                   14.0054(1)
_cell_angle_alpha                96.0383(7)
_cell_angle_beta                 90.7590(6)
_cell_angle_gamma                107.0188(5)
_cell_volume                     1483.43(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(1)
_cell_measurement_reflns_used    all
_cell_measurement_theta_min      1.00
_cell_measurement_theta_max      27.50

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             862
_exptl_absorpt_coefficient_mu    4.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.555
_exptl_absorpt_correction_T_max  0.639
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(1)
_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  'NONIUS KappaCCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28743
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.49
_reflns_number_total             6797
_reflns_number_gt                6265
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'NONIUS COLLECT'
_computing_cell_refinement       DENZO-SMN
_computing_data_reduction        DENZO-SMN
_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.
;

_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^)+(0.0371P)^2^+1.8610P] 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     SHELXL
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         6797
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0653
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
Ir Ir 0.289347(13) 0.202103(11) 0.211679(9) 0.01821(6) Uani 1 1 d . . .
F1 F -0.0513(3) 0.2973(3) -0.05430(17) 0.0412(6) Uani 1 1 d . . .
F2 F -0.0441(3) 0.4903(2) 0.25930(19) 0.0399(6) Uani 1 1 d . . .
F3 F 0.6266(2) 0.6850(2) 0.25046(18) 0.0365(5) Uani 1 1 d . . .
F4 F 0.6620(2) 0.4238(2) -0.02574(16) 0.0347(5) Uani 1 1 d . . .
F5 F 0.2877(3) -0.2213(2) 0.44599(17) 0.0392(6) Uani 1 1 d . . .
F6 F 0.3437(3) -0.2965(2) 0.31009(18) 0.0388(6) Uani 1 1 d . . .
F7 F 0.5009(3) -0.2178(3) 0.42468(19) 0.0441(6) Uani 1 1 d . . .
F8 F 0.6303(3) 0.3418(2) 0.35481(18) 0.0387(6) Uani 1 1 d . . .
F9 F 0.6813(2) 0.2610(2) 0.21915(17) 0.0355(5) Uani 1 1 d . . .
F10 F 0.7749(2) 0.2319(3) 0.35020(19) 0.0412(6) Uani 1 1 d . . .
N1 N 0.2453(3) 0.2955(3) 0.3354(2) 0.0215(6) Uani 1 1 d . . .
N2 N 0.3390(3) 0.1308(3) 0.0802(2) 0.0213(6) Uani 1 1 d . . .
N3 N 0.1370(3) 0.0294(3) 0.2375(2) 0.0225(6) Uani 1 1 d . . .
N4 N 0.4081(3) 0.1012(3) 0.2824(2) 0.0219(6) Uani 1 1 d . . .
C1 C 0.1516(4) 0.2794(3) 0.1577(3) 0.0213(7) Uani 1 1 d . . .
C2 C 0.0985(4) 0.2602(3) 0.0622(3) 0.0243(7) Uani 1 1 d . . .
H2A H 0.1293 0.2079 0.0149 0.029 Uiso 1 1 calc R . .
C3 C 0.0009(4) 0.3186(4) 0.0383(3) 0.0283(8) Uani 1 1 d . . .
C4 C -0.0469(4) 0.3968(4) 0.1024(3) 0.0315(9) Uani 1 1 d . . .
H4A H -0.1123 0.4375 0.0832 0.038 Uiso 1 1 calc R . .
C5 C 0.0046(4) 0.4135(4) 0.1958(3) 0.0292(8) Uani 1 1 d . . .
C6 C 0.1013(4) 0.3562(3) 0.2261(3) 0.0220(7) Uani 1 1 d . . .
C7 C 0.1554(4) 0.3661(4) 0.3255(3) 0.0265(8) Uani 1 1 d . . .
C8 C 0.1292(4) 0.4408(4) 0.4064(3) 0.0346(9) Uani 1 1 d . . .
H8A H 0.0681 0.4909 0.4001 0.042 Uiso 1 1 calc R . .
C9 C 0.1914(5) 0.4416(5) 0.4939(3) 0.0392(10) Uani 1 1 d . . .
H9A H 0.1729 0.4915 0.5486 0.047 Uiso 1 1 calc R . .
C10 C 0.2813(5) 0.3695(5) 0.5026(3) 0.0389(10) Uani 1 1 d . . .
H10A H 0.3256 0.3695 0.5630 0.047 Uiso 1 1 calc R . .
C11 C 0.3056(4) 0.2975(4) 0.4221(3) 0.0279(8) Uani 1 1 d . . .
H11A H 0.3670 0.2477 0.4280 0.034 Uiso 1 1 calc R . .
C12 C 0.4356(4) 0.3558(3) 0.1778(3) 0.0198(7) Uani 1 1 d . . .
C13 C 0.4813(4) 0.4750(3) 0.2315(3) 0.0230(7) Uani 1 1 d . . .
H13A H 0.4419 0.4904 0.2911 0.028 Uiso 1 1 calc R . .
C14 C 0.5840(4) 0.5696(4) 0.1968(3) 0.0266(8) Uani 1 1 d . . .
C15 C 0.6472(4) 0.5555(4) 0.1116(3) 0.0274(8) Uani 1 1 d . . .
H15A H 0.7196 0.6225 0.0908 0.033 Uiso 1 1 calc R . .
C16 C 0.5996(4) 0.4389(4) 0.0580(3) 0.0253(8) Uani 1 1 d . . .
C17 C 0.4947(4) 0.3385(3) 0.0875(3) 0.0215(7) Uani 1 1 d . . .
C18 C 0.4382(4) 0.2129(3) 0.0334(2) 0.0221(7) Uani 1 1 d . . .
C19 C 0.4736(4) 0.1736(4) -0.0584(3) 0.0286(8) Uani 1 1 d . . .
H19A H 0.5419 0.2304 -0.0917 0.034 Uiso 1 1 calc R . .
C20 C 0.4088(4) 0.0512(4) -0.1007(3) 0.0322(9) Uani 1 1 d . . .
H20A H 0.4326 0.0240 -0.1630 0.039 Uiso 1 1 calc R . .
C21 C 0.3095(4) -0.0309(4) -0.0517(3) 0.0310(9) Uani 1 1 d . . .
H21A H 0.2643 -0.1150 -0.0796 0.037 Uiso 1 1 calc R . .
C22 C 0.2775(4) 0.0120(4) 0.0382(3) 0.0267(8) Uani 1 1 d . . .
H22A H 0.2095 -0.0442 0.0721 0.032 Uiso 1 1 calc R . .
C23 C -0.0013(4) 0.0015(4) 0.2141(3) 0.0292(8) Uani 1 1 d . . .
H23A H -0.0342 0.0647 0.1895 0.035 Uiso 1 1 calc R . .
C24 C -0.0956(4) -0.1133(4) 0.2241(3) 0.0335(9) Uani 1 1 d . . .
H24A H -0.1917 -0.1295 0.2073 0.040 Uiso 1 1 calc R . .
C25 C -0.0465(4) -0.2057(4) 0.2597(3) 0.0348(9) Uani 1 1 d . . .
H25A H -0.1088 -0.2870 0.2663 0.042 Uiso 1 1 calc R . .
C26 C 0.0919(4) -0.1786(4) 0.2851(3) 0.0298(8) Uani 1 1 d . . .
H26A H 0.1255 -0.2409 0.3103 0.036 Uiso 1 1 calc R . .
C27 C 0.1845(4) -0.0598(3) 0.2741(3) 0.0237(7) Uani 1 1 d . . .
C28 C 0.3325(4) -0.0182(3) 0.3008(2) 0.0231(7) Uani 1 1 d . . .
C29 C 0.4207(4) -0.0736(4) 0.3480(3) 0.0259(8) Uani 1 1 d . . .
C30 C 0.5522(4) 0.0146(4) 0.3587(3) 0.0263(8) Uani 1 1 d . . .
H30A H 0.6336 0.0049 0.3882 0.032 Uiso 1 1 calc R . .
C31 C 0.5406(4) 0.1193(4) 0.3180(3) 0.0245(8) Uani 1 1 d . . .
C32 C 0.3881(5) -0.2006(4) 0.3816(3) 0.0328(9) Uani 1 1 d . . .
C33 C 0.6541(4) 0.2370(4) 0.3106(3) 0.0277(8) Uani 1 1 d . . .
C34 C 0.8923(13) -0.0470(10) 0.4887(7) 0.061(3) Uani 0.50 1 d P . .
H34A H 0.8475 -0.1042 0.4307 0.074 Uiso 0.50 1 calc PR . .
H34B H 0.8204 -0.0478 0.5365 0.074 Uiso 0.50 1 calc PR . .
Cl1 Cl 0.96342(18) 0.10288(16) 0.45967(12) 0.0727(4) Uani 1 1 d . . .

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
Ir 0.01898(9) 0.01672(9) 0.01918(9) 0.00219(5) 0.00111(5) 0.00561(5)
F1 0.0455(15) 0.0516(16) 0.0323(13) 0.0086(11) -0.0091(11) 0.0225(13)
F2 0.0422(14) 0.0369(14) 0.0479(15) -0.0030(11) 0.0027(12) 0.0257(12)
F3 0.0332(13) 0.0217(11) 0.0466(14) 0.0000(10) 0.0038(11) -0.0030(10)
F4 0.0304(12) 0.0468(15) 0.0290(12) 0.0117(11) 0.0114(10) 0.0116(11)
F5 0.0477(15) 0.0391(14) 0.0368(13) 0.0176(11) 0.0114(11) 0.0171(12)
F6 0.0520(16) 0.0240(12) 0.0426(14) 0.0002(10) -0.0020(12) 0.0160(11)
F7 0.0472(15) 0.0455(15) 0.0480(15) 0.0148(12) -0.0065(12) 0.0239(13)
F8 0.0377(14) 0.0290(12) 0.0440(14) -0.0059(11) -0.0031(11) 0.0050(10)
F9 0.0302(12) 0.0432(14) 0.0320(12) 0.0102(11) 0.0019(10) 0.0070(11)
F10 0.0224(12) 0.0530(16) 0.0467(15) 0.0145(12) -0.0066(10) 0.0062(11)
N1 0.0195(15) 0.0204(15) 0.0241(15) 0.0018(12) 0.0019(12) 0.0055(12)
N2 0.0223(15) 0.0228(15) 0.0220(14) 0.0018(12) -0.0007(12) 0.0117(12)
N3 0.0233(15) 0.0193(15) 0.0234(15) 0.0019(12) 0.0015(12) 0.0042(12)
N4 0.0236(15) 0.0232(15) 0.0197(14) -0.0010(12) 0.0005(12) 0.0093(13)
C1 0.0194(17) 0.0159(16) 0.0271(18) 0.0050(14) 0.0035(14) 0.0016(13)
C2 0.0251(18) 0.0233(18) 0.0244(18) 0.0055(15) 0.0027(15) 0.0061(15)
C3 0.0265(19) 0.029(2) 0.0294(19) 0.0094(16) -0.0033(16) 0.0058(16)
C4 0.026(2) 0.030(2) 0.042(2) 0.0105(18) -0.0004(17) 0.0120(16)
C5 0.0240(19) 0.0234(19) 0.041(2) 0.0024(17) 0.0049(17) 0.0086(15)
C6 0.0198(17) 0.0178(16) 0.0282(18) 0.0019(14) 0.0015(14) 0.0052(14)
C7 0.0183(17) 0.0248(19) 0.033(2) 0.0079(16) -0.0022(15) -0.0004(14)
C8 0.028(2) 0.037(2) 0.039(2) -0.0061(18) 0.0043(17) 0.0118(18)
C9 0.033(2) 0.051(3) 0.031(2) -0.015(2) -0.0002(18) 0.016(2)
C10 0.036(2) 0.054(3) 0.026(2) -0.0061(19) -0.0024(18) 0.016(2)
C11 0.0269(19) 0.038(2) 0.0189(17) -0.0014(16) 0.0028(15) 0.0104(17)
C12 0.0165(16) 0.0192(17) 0.0246(17) 0.0035(14) -0.0030(13) 0.0063(13)
C13 0.0193(17) 0.0212(17) 0.0273(18) 0.0011(14) 0.0015(14) 0.0046(14)
C14 0.0217(18) 0.0224(18) 0.035(2) 0.0035(16) -0.0039(16) 0.0051(15)
C15 0.0186(17) 0.029(2) 0.035(2) 0.0140(17) 0.0034(15) 0.0042(15)
C16 0.0212(18) 0.033(2) 0.0246(18) 0.0099(16) 0.0015(14) 0.0110(15)
C17 0.0171(16) 0.0249(18) 0.0238(17) 0.0055(14) -0.0010(14) 0.0074(14)
C18 0.0209(17) 0.0285(19) 0.0211(17) 0.0066(14) 0.0010(14) 0.0126(15)
C19 0.032(2) 0.034(2) 0.0241(18) 0.0037(16) 0.0031(16) 0.0159(17)
C20 0.040(2) 0.040(2) 0.0219(18) -0.0020(17) 0.0004(17) 0.0215(19)
C21 0.039(2) 0.028(2) 0.028(2) -0.0052(16) -0.0028(17) 0.0153(18)
C22 0.0283(19) 0.0232(18) 0.0289(19) -0.0005(15) -0.0025(16) 0.0093(15)
C23 0.0261(19) 0.0261(19) 0.036(2) 0.0096(16) -0.0002(16) 0.0071(16)
C24 0.026(2) 0.027(2) 0.044(2) 0.0100(18) -0.0009(17) 0.0008(16)
C25 0.032(2) 0.025(2) 0.043(2) 0.0084(18) 0.0006(18) 0.0005(17)
C26 0.033(2) 0.0247(19) 0.032(2) 0.0080(16) -0.0014(17) 0.0077(16)
C27 0.0277(19) 0.0211(17) 0.0219(17) 0.0018(14) 0.0023(15) 0.0067(15)
C28 0.031(2) 0.0196(17) 0.0197(17) 0.0016(14) 0.0009(15) 0.0093(15)
C29 0.031(2) 0.0273(19) 0.0214(17) 0.0015(15) 0.0005(15) 0.0117(16)
C30 0.0272(19) 0.034(2) 0.0219(17) 0.0026(15) -0.0002(15) 0.0151(16)
C31 0.0251(19) 0.0290(19) 0.0204(17) -0.0020(15) 0.0001(14) 0.0113(16)
C32 0.040(2) 0.034(2) 0.030(2) 0.0060(17) 0.0008(18) 0.0184(19)
C33 0.0248(19) 0.034(2) 0.0247(18) 0.0017(16) -0.0008(15) 0.0107(16)
C34 0.092(9) 0.045(6) 0.026(5) -0.003(4) 0.023(5) -0.011(6)
Cl1 0.0768(11) 0.0744(10) 0.0746(10) 0.0197(8) 0.0060(8) 0.0303(9)

_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
Ir C12 2.004(3) . ?
Ir C1 2.006(4) . ?
Ir N1 2.046(3) . ?
Ir N2 2.053(3) . ?
Ir N3 2.144(3) . ?
Ir N4 2.155(3) . ?
F1 C3 1.363(4) . ?
F2 C5 1.362(5) . ?
F3 C14 1.364(4) . ?
F4 C16 1.355(4) . ?
F5 C32 1.347(5) . ?
F6 C32 1.350(5) . ?
F7 C32 1.348(5) . ?
F8 C33 1.345(5) . ?
F9 C33 1.350(4) . ?
F10 C33 1.346(4) . ?
N1 C11 1.344(5) . ?
N1 C7 1.372(5) . ?
N2 C22 1.349(5) . ?
N2 C18 1.366(5) . ?
N3 C23 1.359(5) . ?
N3 C27 1.359(5) . ?
N4 C31 1.364(5) . ?
N4 C28 1.375(5) . ?
C1 C2 1.405(5) . ?
C1 C6 1.412(5) . ?
C2 C3 1.379(5) . ?
C3 C4 1.372(6) . ?
C4 C5 1.373(6) . ?
C5 C6 1.391(5) . ?
C6 C7 1.469(5) . ?
C7 C8 1.407(6) . ?
C8 C9 1.367(6) . ?
C9 C10 1.383(6) . ?
C10 C11 1.379(6) . ?
C12 C13 1.398(5) . ?
C12 C17 1.422(5) . ?
C13 C14 1.374(5) . ?
C14 C15 1.375(6) . ?
C15 C16 1.375(6) . ?
C16 C17 1.395(5) . ?
C17 C18 1.465(5) . ?
C18 C19 1.398(5) . ?
C19 C20 1.387(6) . ?
C20 C21 1.384(6) . ?
C21 C22 1.374(5) . ?
C23 C24 1.370(5) . ?
C24 C25 1.395(6) . ?
C25 C26 1.365(6) . ?
C26 C27 1.399(5) . ?
C27 C28 1.451(5) . ?
C28 C29 1.410(5) . ?
C29 C30 1.390(6) . ?
C29 C32 1.481(5) . ?
C30 C31 1.382(5) . ?
C31 C33 1.476(5) . ?
C34 Cl1 1.703(10) . ?
C34 Cl1 1.897(14) 2_756 ?
Cl1 C34 1.897(14) 2_756 ?

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 Ir C1 85.69(13) . . ?
C12 Ir N1 93.08(13) . . ?
C1 Ir N1 80.49(13) . . ?
C12 Ir N2 80.58(13) . . ?
C1 Ir N2 94.88(13) . . ?
N1 Ir N2 172.46(11) . . ?
C12 Ir N3 175.30(12) . . ?
C1 Ir N3 95.26(12) . . ?
N1 Ir N3 91.62(12) . . ?
N2 Ir N3 94.75(12) . . ?
C12 Ir N4 103.32(12) . . ?
C1 Ir N4 170.31(12) . . ?
N1 Ir N4 95.28(11) . . ?
N2 Ir N4 90.18(11) . . ?
N3 Ir N4 76.06(11) . . ?
C11 N1 C7 119.7(3) . . ?
C11 N1 Ir 123.9(3) . . ?
C7 N1 Ir 116.2(2) . . ?
C22 N2 C18 119.8(3) . . ?
C22 N2 Ir 124.2(3) . . ?
C18 N2 Ir 116.0(2) . . ?
C23 N3 C27 118.8(3) . . ?
C23 N3 Ir 123.9(2) . . ?
C27 N3 Ir 117.2(2) . . ?
C31 N4 C28 106.2(3) . . ?
C31 N4 Ir 139.4(3) . . ?
C28 N4 Ir 114.4(2) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 Ir 126.8(3) . . ?
C6 C1 Ir 114.5(3) . . ?
C3 C2 C1 118.9(4) . . ?
F1 C3 C4 118.1(3) . . ?
F1 C3 C2 118.2(4) . . ?
C4 C3 C2 123.8(4) . . ?
C3 C4 C5 116.7(4) . . ?
F2 C5 C4 116.5(3) . . ?
F2 C5 C6 120.5(4) . . ?
C4 C5 C6 123.0(4) . . ?
C5 C6 C1 118.9(3) . . ?
C5 C6 C7 125.5(4) . . ?
C1 C6 C7 115.6(3) . . ?
N1 C7 C8 119.2(3) . . ?
N1 C7 C6 113.1(3) . . ?
C8 C7 C6 127.7(4) . . ?
C9 C8 C7 120.2(4) . . ?
C8 C9 C10 119.7(4) . . ?
C11 C10 C9 118.8(4) . . ?
N1 C11 C10 122.3(4) . . ?
C13 C12 C17 118.3(3) . . ?
C13 C12 Ir 127.3(3) . . ?
C17 C12 Ir 114.3(3) . . ?
C14 C13 C12 119.2(4) . . ?
F3 C14 C13 118.0(4) . . ?
F3 C14 C15 117.7(3) . . ?
C13 C14 C15 124.3(4) . . ?
C14 C15 C16 116.3(3) . . ?
F4 C16 C15 116.7(3) . . ?
F4 C16 C17 120.3(3) . . ?
C15 C16 C17 123.0(4) . . ?
C16 C17 C12 118.9(3) . . ?
C16 C17 C18 125.6(3) . . ?
C12 C17 C18 115.5(3) . . ?
N2 C18 C19 119.6(3) . . ?
N2 C18 C17 113.6(3) . . ?
C19 C18 C17 126.8(3) . . ?
C20 C19 C18 119.8(4) . . ?
C21 C20 C19 119.7(4) . . ?
C22 C21 C20 118.5(4) . . ?
N2 C22 C21 122.5(4) . . ?
N3 C23 C24 123.1(4) . . ?
C23 C24 C25 118.1(4) . . ?
C26 C25 C24 119.5(4) . . ?
C25 C26 C27 120.5(4) . . ?
N3 C27 C26 120.0(3) . . ?
N3 C27 C28 114.2(3) . . ?
C26 C27 C28 125.8(3) . . ?
N4 C28 C29 109.1(3) . . ?
N4 C28 C27 117.7(3) . . ?
C29 C28 C27 133.2(3) . . ?
C30 C29 C28 107.1(3) . . ?
C30 C29 C32 123.6(3) . . ?
C28 C29 C32 129.3(4) . . ?
C31 C30 C29 106.2(3) . . ?
N4 C31 C30 111.4(3) . . ?
N4 C31 C33 122.4(3) . . ?
C30 C31 C33 126.2(3) . . ?
F5 C32 F7 106.2(3) . . ?
F5 C32 F6 105.5(3) . . ?
F7 C32 F6 106.3(3) . . ?
F5 C32 C29 113.5(3) . . ?
F7 C32 C29 111.4(4) . . ?
F6 C32 C29 113.4(3) . . ?
F8 C33 F10 106.1(3) . . ?
F8 C33 F9 105.6(3) . . ?
F10 C33 F9 105.6(3) . . ?
F8 C33 C31 114.0(3) . . ?
F10 C33 C31 111.3(3) . . ?
F9 C33 C31 113.6(3) . . ?
Cl1 C34 Cl1 108.5(6) . 2_756 ?
C34 Cl1 C34 71.5(6) . 2_756 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.369
_refine_diff_density_min         -1.670
_refine_diff_density_rms         0.129