# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Zhaomin Hou'
_publ_contact_author_email       HOUZ@RIKEN.JP

_publ_section_title              
;
Amidinate-Ligated Iridium(III) Bis(2-pyridyl)phenyl
Complex as an Excellent Phosphorescent Material for Electroluminescence
Devices
;
loop_
_publ_author_name
'Zhaomin Hou'
'Yan Fan'
'Yu Liu'
'Weifeng Song'
'Yue Wang'
'Kaiqi Ye'

# Attachment '(ppy)2Ir(dipba).cif'

data_(ppy)2Ir(dipba)
_database_code_depnum_ccdc_archive 'CCDC 714889'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C35 H35 Ir N4'
_chemical_formula_weight         703.87

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'
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   Pn2(1)a

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

_cell_length_a                   11.357(2)
_cell_length_b                   8.6176(17)
_cell_length_c                   31.532(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3086.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24230
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1400
_exptl_absorpt_coefficient_mu    4.355
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7005
_exptl_absorpt_correction_T_max  0.8052
_exptl_absorpt_process_details   
;
Higash,T(1995) Progrom for Absorption Correcttion.
Rigaku Corporation,Tokyo,Japan.
;
_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  'Omega scan'
_diffrn_measurement_method       10.0
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            29341
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         27.45
_reflns_number_total             7032
_reflns_number_gt                5826
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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^)+(0.0106P)^2^+0.4091P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.010(6)
_refine_ls_number_reflns         7032
_refine_ls_number_parameters     365
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0461
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1424(3) 0.0568(6) 0.64613(13) 0.0478(11) Uani 1 1 d . . .
H1 H 0.1554 0.0321 0.6178 0.057 Uiso 1 1 calc R . .
C2 C 0.0443(4) -0.0011(6) 0.66563(14) 0.0538(12) Uani 1 1 d . . .
H2 H -0.0078 -0.0645 0.6509 0.065 Uiso 1 1 calc R . .
C3 C 0.0238(4) 0.0365(6) 0.70778(16) 0.0599(13) Uani 1 1 d . . .
H3 H -0.0419 -0.0022 0.7218 0.072 Uiso 1 1 calc R . .
C4 C 0.1019(4) 0.1317(6) 0.72848(14) 0.0578(12) Uani 1 1 d . . .
H4 H 0.0887 0.1579 0.7567 0.069 Uiso 1 1 calc R . .
C5 C 0.2006(3) 0.1892(5) 0.70759(12) 0.0409(10) Uani 1 1 d . . .
C6 C 0.2872(3) 0.2950(4) 0.72523(11) 0.0421(11) Uani 1 1 d . . .
C7 C 0.2804(4) 0.3548(6) 0.76640(13) 0.0586(13) Uani 1 1 d . . .
H7 H 0.2199 0.3236 0.7844 0.070 Uiso 1 1 calc R . .
C8 C 0.3627(4) 0.4594(7) 0.78023(15) 0.0696(15) Uani 1 1 d . . .
H8 H 0.3572 0.5009 0.8074 0.083 Uiso 1 1 calc R . .
C9 C 0.4540(4) 0.5032(7) 0.75375(15) 0.0683(15) Uani 1 1 d . . .
H9 H 0.5116 0.5709 0.7636 0.082 Uiso 1 1 calc R . .
C10 C 0.4603(4) 0.4469(6) 0.71274(13) 0.0535(12) Uani 1 1 d . . .
H10 H 0.5214 0.4800 0.6953 0.064 Uiso 1 1 calc R . .
C11 C 0.3774(3) 0.3413(5) 0.69660(12) 0.0410(9) Uani 1 1 d . . .
C12 C 0.5130(4) 0.4948(6) 0.59698(14) 0.0556(12) Uani 1 1 d . . .
H12 H 0.4411 0.5424 0.5914 0.067 Uiso 1 1 calc R . .
C13 C 0.6141(4) 0.5691(7) 0.58476(16) 0.0711(15) Uani 1 1 d . . .
H13 H 0.6113 0.6660 0.5718 0.085 Uiso 1 1 calc R . .
C14 C 0.7205(4) 0.4958(8) 0.59217(17) 0.0762(17) Uani 1 1 d . . .
H14 H 0.7905 0.5432 0.5840 0.091 Uiso 1 1 calc R . .
C15 C 0.7226(4) 0.3537(7) 0.61149(15) 0.0676(15) Uani 1 1 d . . .
H15 H 0.7939 0.3032 0.6161 0.081 Uiso 1 1 calc R . .
C16 C 0.6169(3) 0.2846(6) 0.62434(13) 0.0451(17) Uani 1 1 d . . .
C17 C 0.6032(4) 0.1355(6) 0.64541(13) 0.0447(10) Uani 1 1 d . . .
C18 C 0.6983(4) 0.0368(7) 0.65479(16) 0.0664(14) Uani 1 1 d . . .
H18 H 0.7746 0.0669 0.6479 0.080 Uiso 1 1 calc R . .
C19 C 0.6795(5) -0.1016(7) 0.67382(19) 0.0791(17) Uani 1 1 d . . .
H19 H 0.7426 -0.1668 0.6797 0.095 Uiso 1 1 calc R . .
C20 C 0.5662(5) -0.1461(6) 0.68453(17) 0.0739(15) Uani 1 1 d . . .
H20 H 0.5536 -0.2413 0.6976 0.089 Uiso 1 1 calc R . .
C21 C 0.4715(4) -0.0499(5) 0.67586(14) 0.0542(11) Uani 1 1 d . . .
H21 H 0.3960 -0.0814 0.6834 0.065 Uiso 1 1 calc R . .
C22 C 0.4870(3) 0.0932(5) 0.65606(12) 0.0427(10) Uani 1 1 d . . .
C23 C 0.2487(3) 0.3079(5) 0.56844(12) 0.0424(11) Uani 1 1 d . . .
C24 C 0.1866(4) 0.3441(6) 0.52720(13) 0.0552(12) Uani 1 1 d . . .
C25 C 0.0941(4) 0.2575(16) 0.51431(15) 0.0919(15) Uani 1 1 d . . .
H25 H 0.0655 0.1786 0.5316 0.110 Uiso 1 1 calc R . .
C26 C 0.0413(7) 0.2863(14) 0.4749(2) 0.135(4) Uani 1 1 d . . .
H26 H -0.0218 0.2250 0.4663 0.162 Uiso 1 1 calc R . .
C27 C 0.0781(9) 0.3970(15) 0.4500(2) 0.158(5) Uani 1 1 d . . .
H27 H 0.0410 0.4157 0.4242 0.189 Uiso 1 1 calc R . .
C28 C 0.1732(7) 0.4858(14) 0.4624(2) 0.155(4) Uani 1 1 d . . .
H28 H 0.2021 0.5630 0.4447 0.186 Uiso 1 1 calc R . .
C29 C 0.2256(5) 0.4596(9) 0.50171(17) 0.095(2) Uani 1 1 d . . .
H29 H 0.2879 0.5219 0.5105 0.113 Uiso 1 1 calc R . .
C30 C 0.1657(4) 0.5259(6) 0.60932(15) 0.0570(12) Uani 1 1 d . . .
H30 H 0.1600 0.5870 0.5832 0.068 Uiso 1 1 calc R . .
C31 C 0.2120(6) 0.6286(7) 0.64420(18) 0.092(2) Uani 1 1 d . . .
H31A H 0.2165 0.5705 0.6701 0.138 Uiso 1 1 calc R . .
H31B H 0.1600 0.7153 0.6480 0.138 Uiso 1 1 calc R . .
H31C H 0.2890 0.6656 0.6367 0.138 Uiso 1 1 calc R . .
C32 C 0.0433(4) 0.4670(8) 0.6209(2) 0.093(2) Uani 1 1 d . . .
H32A H 0.0112 0.4098 0.5975 0.140 Uiso 1 1 calc R . .
H32B H -0.0069 0.5536 0.6273 0.140 Uiso 1 1 calc R . .
H32C H 0.0486 0.4006 0.6453 0.140 Uiso 1 1 calc R . .
C33 C 0.3540(4) 0.0807(6) 0.54025(14) 0.0554(12) Uani 1 1 d . . .
H33 H 0.3093 0.1054 0.5145 0.067 Uiso 1 1 calc R . .
C34 C 0.3283(7) -0.0855(8) 0.5521(2) 0.129(3) Uani 1 1 d . . .
H34A H 0.3748 -0.1141 0.5762 0.193 Uiso 1 1 calc R . .
H34B H 0.3474 -0.1520 0.5286 0.193 Uiso 1 1 calc R . .
H34C H 0.2462 -0.0961 0.5588 0.193 Uiso 1 1 calc R . .
C35 C 0.4814(4) 0.1042(8) 0.53097(17) 0.101(2) Uani 1 1 d . . .
H35A H 0.4952 0.2113 0.5242 0.151 Uiso 1 1 calc R . .
H35B H 0.5040 0.0405 0.5074 0.151 Uiso 1 1 calc R . .
H35C H 0.5271 0.0761 0.5554 0.151 Uiso 1 1 calc R . .
Ir1 Ir 0.364738(9) 0.24965(5) 0.638390(3) 0.03577(4) Uani 1 1 d . . .
N1 N 0.2215(3) 0.1485(4) 0.66628(10) 0.0390(8) Uani 1 1 d . . .
N2 N 0.5128(3) 0.3573(4) 0.61653(10) 0.0412(8) Uani 1 1 d . . .
N3 N 0.3142(3) 0.1836(4) 0.57397(10) 0.0444(9) Uani 1 1 d . . .
N4 N 0.2464(3) 0.3982(4) 0.60231(10) 0.0418(8) 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
C1 0.042(2) 0.054(3) 0.048(2) -0.005(2) 0.0029(19) -0.001(2)
C2 0.047(2) 0.059(3) 0.055(3) -0.004(2) 0.001(2) -0.006(2)
C3 0.045(2) 0.070(4) 0.065(3) 0.004(3) 0.013(2) -0.010(2)
C4 0.058(3) 0.072(4) 0.044(2) -0.001(2) 0.011(2) -0.004(2)
C5 0.040(2) 0.044(3) 0.039(2) 0.0050(16) 0.0051(18) -0.0001(17)
C6 0.048(2) 0.044(3) 0.0349(18) 0.0038(16) 0.0038(17) 0.0007(17)
C7 0.065(3) 0.074(4) 0.037(2) -0.002(2) 0.004(2) -0.004(3)
C8 0.082(4) 0.089(4) 0.038(2) -0.016(3) -0.006(2) -0.015(3)
C9 0.080(3) 0.070(4) 0.055(3) -0.008(3) -0.010(3) -0.021(3)
C10 0.062(3) 0.055(3) 0.044(2) -0.001(2) 0.000(2) -0.015(2)
C11 0.043(2) 0.046(2) 0.0347(19) 0.0085(17) -0.0062(17) 0.0033(18)
C12 0.053(3) 0.063(3) 0.051(3) 0.011(2) -0.001(2) -0.006(2)
C13 0.070(3) 0.075(4) 0.068(3) 0.025(3) 0.000(3) -0.021(3)
C14 0.053(3) 0.104(5) 0.071(3) 0.019(3) 0.000(3) -0.021(3)
C15 0.039(2) 0.102(5) 0.062(3) 0.002(3) 0.000(2) -0.009(3)
C16 0.0366(19) 0.060(6) 0.0383(18) -0.004(2) -0.0014(15) -0.003(2)
C17 0.039(2) 0.054(3) 0.042(2) -0.005(2) -0.0037(19) 0.004(2)
C18 0.048(3) 0.084(4) 0.066(3) 0.002(3) -0.007(2) 0.012(3)
C19 0.062(3) 0.074(4) 0.101(5) -0.002(4) -0.017(3) 0.025(3)
C20 0.097(4) 0.047(3) 0.079(4) 0.006(3) -0.020(3) 0.012(3)
C21 0.059(3) 0.044(3) 0.060(3) 0.002(2) -0.009(2) 0.002(2)
C22 0.048(2) 0.046(3) 0.034(2) -0.0074(18) -0.0033(18) -0.0018(19)
C23 0.0303(19) 0.064(3) 0.033(2) 0.0071(17) -0.0014(18) -0.0096(19)
C24 0.044(2) 0.084(4) 0.037(2) 0.004(2) 0.000(2) 0.005(2)
C25 0.077(3) 0.114(4) 0.084(3) 0.016(8) -0.036(3) -0.002(7)
C26 0.115(5) 0.178(13) 0.112(5) -0.057(7) -0.072(5) 0.029(7)
C27 0.170(9) 0.251(14) 0.052(4) 0.005(6) -0.036(5) 0.095(9)
C28 0.151(7) 0.251(13) 0.061(4) 0.072(6) 0.004(5) 0.060(8)
C29 0.069(3) 0.149(7) 0.065(4) 0.048(4) 0.003(3) -0.001(4)
C30 0.051(2) 0.070(4) 0.051(3) 0.013(2) 0.009(2) 0.017(2)
C31 0.105(5) 0.067(4) 0.103(5) -0.022(4) -0.017(4) 0.036(4)
C32 0.051(3) 0.106(6) 0.122(5) -0.003(4) 0.027(3) 0.014(3)
C33 0.048(2) 0.078(4) 0.040(2) -0.015(2) 0.0038(19) 0.004(2)
C34 0.177(7) 0.076(6) 0.133(6) -0.042(5) 0.068(6) -0.003(5)
C35 0.063(3) 0.160(7) 0.078(4) -0.052(4) 0.022(3) -0.002(4)
Ir1 0.03407(6) 0.04296(7) 0.03027(6) 0.00203(16) -0.00041(5) -0.0009(2)
N1 0.0407(17) 0.042(2) 0.0339(16) 0.0024(15) 0.0024(14) 0.0015(15)
N2 0.0381(17) 0.055(2) 0.0310(16) 0.0041(16) -0.0001(14) -0.0032(16)
N3 0.0386(17) 0.059(2) 0.0352(18) -0.0027(15) 0.0025(17) 0.0061(18)
N4 0.0417(18) 0.048(2) 0.0352(17) 0.0010(16) -0.0040(15) 0.0031(16)

_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
C1 N1 1.354(5) . ?
C1 C2 1.366(6) . ?
C2 C3 1.388(6) . ?
C3 C4 1.373(6) . ?
C4 C5 1.392(5) . ?
C5 N1 1.370(5) . ?
C5 C6 1.452(5) . ?
C6 C7 1.399(5) . ?
C6 C11 1.423(5) . ?
C7 C8 1.370(7) . ?
C8 C9 1.384(6) . ?
C9 C10 1.383(6) . ?
C10 C11 1.405(6) . ?
C11 Ir1 2.003(4) . ?
C12 N2 1.336(6) . ?
C12 C13 1.370(6) . ?
C13 C14 1.383(7) . ?
C14 C15 1.369(7) . ?
C15 C16 1.400(6) . ?
C16 N2 1.361(5) . ?
C16 C17 1.454(7) . ?
C17 C18 1.406(6) . ?
C17 C22 1.410(6) . ?
C18 C19 1.352(8) . ?
C19 C20 1.384(8) . ?
C20 C21 1.386(6) . ?
C21 C22 1.393(6) . ?
C22 Ir1 2.015(4) . ?
C23 N3 1.316(5) . ?
C23 N4 1.322(5) . ?
C23 C24 1.512(5) . ?
C24 C25 1.351(9) . ?
C24 C29 1.354(7) . ?
C25 C26 1.402(8) . ?
C26 C27 1.305(13) . ?
C27 C28 1.380(14) . ?
C28 C29 1.392(8) . ?
C30 N4 1.450(5) . ?
C30 C31 1.506(7) . ?
C30 C32 1.524(6) . ?
C33 N3 1.456(5) . ?
C33 C35 1.490(6) . ?
C33 C34 1.508(8) . ?
Ir1 N2 2.040(3) . ?
Ir1 N1 2.045(3) . ?
Ir1 N4 2.177(3) . ?
Ir1 N3 2.186(3) . ?

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
N1 C1 C2 122.8(4) . . ?
C1 C2 C3 118.9(4) . . ?
C4 C3 C2 119.1(4) . . ?
C3 C4 C5 120.5(4) . . ?
N1 C5 C4 119.9(4) . . ?
N1 C5 C6 114.1(3) . . ?
C4 C5 C6 126.0(4) . . ?
C7 C6 C11 121.7(4) . . ?
C7 C6 C5 123.3(4) . . ?
C11 C6 C5 114.9(3) . . ?
C8 C7 C6 120.0(4) . . ?
C7 C8 C9 119.9(4) . . ?
C10 C9 C8 120.5(5) . . ?
C9 C10 C11 122.1(4) . . ?
C10 C11 C6 115.8(4) . . ?
C10 C11 Ir1 129.4(3) . . ?
C6 C11 Ir1 114.8(3) . . ?
N2 C12 C13 123.1(4) . . ?
C12 C13 C14 118.2(5) . . ?
C15 C14 C13 119.9(5) . . ?
C14 C15 C16 119.7(5) . . ?
N2 C16 C15 119.8(5) . . ?
N2 C16 C17 113.4(4) . . ?
C15 C16 C17 126.8(4) . . ?
C18 C17 C22 120.8(5) . . ?
C18 C17 C16 123.2(4) . . ?
C22 C17 C16 116.0(4) . . ?
C19 C18 C17 120.4(5) . . ?
C18 C19 C20 120.0(5) . . ?
C19 C20 C21 120.5(5) . . ?
C20 C21 C22 121.3(5) . . ?
C21 C22 C17 117.0(4) . . ?
C21 C22 Ir1 129.0(3) . . ?
C17 C22 Ir1 114.0(3) . . ?
N3 C23 N4 112.5(4) . . ?
N3 C23 C24 123.1(4) . . ?
N4 C23 C24 124.4(4) . . ?
C25 C24 C29 118.8(5) . . ?
C25 C24 C23 120.5(5) . . ?
C29 C24 C23 120.7(4) . . ?
C24 C25 C26 120.1(9) . . ?
C27 C26 C25 121.7(10) . . ?
C26 C27 C28 119.0(8) . . ?
C27 C28 C29 119.9(8) . . ?
C24 C29 C28 120.5(7) . . ?
N4 C30 C31 109.7(4) . . ?
N4 C30 C32 111.1(4) . . ?
C31 C30 C32 109.8(4) . . ?
N3 C33 C35 111.2(4) . . ?
N3 C33 C34 109.7(4) . . ?
C35 C33 C34 111.5(5) . . ?
C11 Ir1 C22 87.77(15) . . ?
C11 Ir1 N2 94.08(14) . . ?
C22 Ir1 N2 80.20(16) . . ?
C11 Ir1 N1 80.27(14) . . ?
C22 Ir1 N1 98.29(15) . . ?
N2 Ir1 N1 174.23(12) . . ?
C11 Ir1 N4 106.93(14) . . ?
C22 Ir1 N4 164.54(14) . . ?
N2 Ir1 N4 93.70(13) . . ?
N1 Ir1 N4 89.10(12) . . ?
C11 Ir1 N3 166.59(13) . . ?
C22 Ir1 N3 105.28(15) . . ?
N2 Ir1 N3 91.19(13) . . ?
N1 Ir1 N3 94.58(13) . . ?
N4 Ir1 N3 60.36(13) . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Ir1 125.1(3) . . ?
C5 N1 Ir1 116.0(3) . . ?
C12 N2 C16 119.4(4) . . ?
C12 N2 Ir1 124.1(3) . . ?
C16 N2 Ir1 116.4(3) . . ?
C23 N3 C33 125.0(4) . . ?
C23 N3 Ir1 93.4(3) . . ?
C33 N3 Ir1 139.1(3) . . ?
C23 N4 C30 125.6(4) . . ?
C23 N4 Ir1 93.7(3) . . ?
C30 N4 Ir1 139.2(3) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.974
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.066