# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2009


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Yu Liu'
_publ_contact_author_email       YULIU@JLU.EDU.CN

_publ_section_title              
;
Very High-Efficiency Red-Electroluminescence
Devices Based on an Amidinate-Ligated Phosphorescent Iridium Complex
;
loop_
_publ_author_name
'Yu Liu.'
'Hai Bi.'
'Yan Fan.'
'Hong-Ze Gao.'
'Zhaomin Hou.'
'Tai Peng.'
;
Yue Wang
;

# Attachment '_bt_2Ir_dipba_.CIF'

data_(bt)2Ir(dipba)
_database_code_depnum_ccdc_archive 'CCDC 725335'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H35 Ir N4 S2'
_chemical_formula_weight         816.03

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'
S S 0.1246 0.1234 '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           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n '

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

_cell_length_a                   8.9808(18)
_cell_length_b                   16.334(3)
_cell_length_c                   22.781(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.39(3)
_cell_angle_gamma                90.00
_cell_volume                     3341.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25641
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.80

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624
_exptl_absorpt_coefficient_mu    4.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4844
_exptl_absorpt_correction_T_max  0.5634
_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            31262
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_sigmaI/netI    0.0415
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.07
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7588
_reflns_number_gt                6310
_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^)+(0.0388P)^2^+12.8153P] 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_number_reflns         7588
_refine_ls_number_parameters     419
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0316
_refine_ls_wR_factor_ref         0.0877
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_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
C1 C 0.7573(7) 0.5030(4) 0.1592(3) 0.0548(15) Uani 1 1 d . . .
H1 H 0.8353 0.4692 0.1709 0.066 Uiso 1 1 calc R . .
C2 C 0.7648(6) 0.5857(4) 0.1714(3) 0.0474(14) Uani 1 1 d . . .
H2 H 0.8483 0.6066 0.1905 0.057 Uiso 1 1 calc R . .
C3 C 0.6495(5) 0.6381(3) 0.1556(2) 0.0382(11) Uani 1 1 d . . .
H3 H 0.6553 0.6938 0.1638 0.046 Uiso 1 1 calc R . .
C4 C 0.5258(5) 0.6057(3) 0.1274(2) 0.0319(10) Uani 1 1 d . . .
C5 C 0.5206(6) 0.5218(3) 0.1151(3) 0.0429(12) Uani 1 1 d . . .
C6 C 0.6377(7) 0.4698(4) 0.1304(3) 0.0544(15) Uani 1 1 d . . .
H6 H 0.6346 0.4144 0.1213 0.065 Uiso 1 1 calc R . .
C7 C 0.2981(6) 0.5981(3) 0.0852(2) 0.0370(11) Uani 1 1 d . . .
C8 C 0.1567(5) 0.6315(3) 0.0669(2) 0.0352(11) Uani 1 1 d . . .
C9 C 0.0366(6) 0.5835(4) 0.0482(2) 0.0440(13) Uani 1 1 d . . .
H9 H 0.0446 0.5268 0.0459 0.053 Uiso 1 1 calc R . .
C10 C -0.0952(6) 0.6231(4) 0.0333(2) 0.0453(13) Uani 1 1 d . . .
H10 H -0.1773 0.5928 0.0210 0.054 Uiso 1 1 calc R . .
C11 C -0.1043(6) 0.7070(4) 0.0367(2) 0.0455(14) Uani 1 1 d . . .
H11 H -0.1923 0.7329 0.0257 0.055 Uiso 1 1 calc R . .
C12 C 0.0150(6) 0.7535(3) 0.0561(2) 0.0386(12) Uani 1 1 d . . .
H12 H 0.0054 0.8101 0.0578 0.046 Uiso 1 1 calc R . .
C13 C 0.1501(5) 0.7173(3) 0.0731(2) 0.0302(10) Uani 1 1 d . . .
C14 C 0.1240(7) 1.0100(3) 0.0934(3) 0.0468(13) Uani 1 1 d . . .
C15 C 0.0306(8) 1.0687(4) 0.1175(3) 0.0657(19) Uani 1 1 d . . .
H15 H 0.0056 1.1158 0.0968 0.079 Uiso 1 1 calc R . .
C16 C -0.0239(8) 1.0553(4) 0.1729(3) 0.0645(19) Uani 1 1 d . . .
H16 H -0.0879 1.0935 0.1895 0.077 Uiso 1 1 calc R . .
C17 C 0.0147(7) 0.9861(4) 0.2043(3) 0.0592(17) Uani 1 1 d . . .
H17 H -0.0229 0.9788 0.2419 0.071 Uiso 1 1 calc R . .
C18 C 0.1080(6) 0.9276(4) 0.1810(2) 0.0428(12) Uani 1 1 d . . .
H18 H 0.1347 0.8814 0.2025 0.051 Uiso 1 1 calc R . .
C19 C 0.1606(5) 0.9392(3) 0.1249(2) 0.0346(11) Uani 1 1 d . . .
C20 C 0.2845(6) 0.9138(3) 0.0413(2) 0.0369(11) Uani 1 1 d . . .
C21 C 0.3755(6) 0.8643(3) 0.0033(2) 0.0365(11) Uani 1 1 d . . .
C22 C 0.4092(5) 0.7874(3) 0.0283(2) 0.0331(10) Uani 1 1 d . . .
C23 C 0.4967(6) 0.7355(4) -0.0066(2) 0.0428(12) Uani 1 1 d . . .
H23 H 0.5205 0.6835 0.0072 0.051 Uiso 1 1 calc R . .
C24 C 0.5483(7) 0.7601(5) -0.0611(2) 0.0530(16) Uani 1 1 d . . .
H24 H 0.6071 0.7245 -0.0828 0.064 Uiso 1 1 calc R . .
C25 C 0.5140(7) 0.8365(5) -0.0838(2) 0.0567(16) Uani 1 1 d . . .
H25 H 0.5509 0.8526 -0.1200 0.068 Uiso 1 1 calc R . .
C26 C 0.4246(7) 0.8884(4) -0.0519(2) 0.0490(14) Uani 1 1 d . . .
H26 H 0.3973 0.9391 -0.0672 0.059 Uiso 1 1 calc R . .
C27 C 0.4218(5) 0.7925(3) 0.21946(19) 0.0280(9) Uani 1 1 d . . .
C28 C 0.4800(5) 0.8007(3) 0.28070(19) 0.0288(9) Uani 1 1 d . . .
C29 C 0.3992(6) 0.8405(4) 0.3240(2) 0.0413(12) Uani 1 1 d . . .
H29 H 0.3094 0.8655 0.3143 0.050 Uiso 1 1 calc R . .
C30 C 0.4507(7) 0.8435(4) 0.3815(2) 0.0497(14) Uani 1 1 d . . .
H30 H 0.3942 0.8692 0.4102 0.060 Uiso 1 1 calc R . .
C31 C 0.5853(7) 0.8083(4) 0.3962(2) 0.0475(14) Uani 1 1 d . . .
H31 H 0.6197 0.8106 0.4348 0.057 Uiso 1 1 calc R . .
C32 C 0.6688(7) 0.7701(3) 0.3541(3) 0.0457(13) Uani 1 1 d . . .
H32 H 0.7598 0.7465 0.3640 0.055 Uiso 1 1 calc R . .
C33 C 0.6168(6) 0.7667(3) 0.2965(2) 0.0389(11) Uani 1 1 d . . .
H33 H 0.6743 0.7412 0.2681 0.047 Uiso 1 1 calc R . .
C34 C 0.6130(5) 0.8785(3) 0.1739(2) 0.0307(10) Uani 1 1 d . . .
H34 H 0.6807 0.8656 0.2065 0.037 Uiso 1 1 calc R . .
C35 C 0.7010(7) 0.8759(4) 0.1175(3) 0.0519(15) Uani 1 1 d . . .
H35A H 0.7461 0.8230 0.1132 0.078 Uiso 1 1 calc R . .
H35B H 0.7772 0.9172 0.1187 0.078 Uiso 1 1 calc R . .
H35C H 0.6356 0.8861 0.0848 0.078 Uiso 1 1 calc R . .
C36 C 0.5479(7) 0.9634(4) 0.1842(3) 0.0522(15) Uani 1 1 d . . .
H36A H 0.4799 0.9767 0.1529 0.078 Uiso 1 1 calc R . .
H36B H 0.6269 1.0030 0.1853 0.078 Uiso 1 1 calc R . .
H36C H 0.4960 0.9640 0.2209 0.078 Uiso 1 1 calc R . .
C37 C 0.2054(6) 0.7084(3) 0.2464(2) 0.0398(12) Uani 1 1 d . . .
H37 H 0.2515 0.7120 0.2854 0.048 Uiso 1 1 calc R . .
C38 C 0.2045(8) 0.6190(4) 0.2275(3) 0.0610(17) Uani 1 1 d . . .
H38A H 0.1517 0.6137 0.1909 0.092 Uiso 1 1 calc R . .
H38B H 0.1561 0.5866 0.2569 0.092 Uiso 1 1 calc R . .
H38C H 0.3050 0.6003 0.2228 0.092 Uiso 1 1 calc R . .
C39 C 0.0468(8) 0.7390(5) 0.2504(4) 0.068(2) Uani 1 1 d . . .
H39A H 0.0459 0.7914 0.2695 0.102 Uiso 1 1 calc R . .
H39B H -0.0113 0.7008 0.2727 0.102 Uiso 1 1 calc R . .
H39C H 0.0052 0.7441 0.2117 0.102 Uiso 1 1 calc R . .
Ir1 Ir 0.331323(18) 0.768853(11) 0.110024(7) 0.02600(6) Uani 1 1 d . . .
N1 N 0.3973(4) 0.6478(2) 0.10976(16) 0.0301(8) Uani 1 1 d . . .
N2 N 0.2530(4) 0.8856(2) 0.09392(17) 0.0314(8) Uani 1 1 d . . .
N3 N 0.4964(4) 0.8161(2) 0.17201(16) 0.0274(8) Uani 1 1 d . . .
N4 N 0.2932(4) 0.7585(2) 0.20538(17) 0.0303(8) Uani 1 1 d . . .
S1 S 0.35319(18) 0.49692(9) 0.08117(8) 0.0568(4) Uani 1 1 d . . .
S2 S 0.20585(19) 1.00784(10) 0.02485(7) 0.0542(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
C1 0.046(3) 0.053(4) 0.065(4) 0.001(3) -0.008(3) 0.020(3)
C2 0.033(3) 0.058(4) 0.051(3) -0.004(3) -0.006(2) 0.011(3)
C3 0.030(2) 0.041(3) 0.044(3) -0.005(2) -0.002(2) 0.003(2)
C4 0.028(2) 0.033(3) 0.035(2) -0.0003(19) -0.0012(19) 0.0071(19)
C5 0.036(3) 0.035(3) 0.057(3) -0.004(2) -0.008(2) 0.004(2)
C6 0.059(4) 0.033(3) 0.071(4) -0.004(3) -0.008(3) 0.014(3)
C7 0.041(3) 0.030(3) 0.039(3) -0.004(2) -0.008(2) -0.002(2)
C8 0.032(2) 0.040(3) 0.033(2) -0.003(2) -0.006(2) -0.005(2)
C9 0.042(3) 0.047(3) 0.043(3) -0.009(2) -0.010(2) -0.009(2)
C10 0.031(3) 0.065(4) 0.039(3) -0.013(3) -0.006(2) -0.014(3)
C11 0.030(3) 0.066(4) 0.040(3) -0.015(3) -0.005(2) 0.006(2)
C12 0.032(3) 0.043(3) 0.041(3) -0.010(2) -0.006(2) 0.007(2)
C13 0.024(2) 0.040(3) 0.027(2) -0.0037(18) -0.0019(18) 0.0033(19)
C14 0.050(3) 0.032(3) 0.058(3) 0.001(2) -0.005(3) 0.004(2)
C15 0.077(5) 0.033(3) 0.086(5) -0.002(3) -0.009(4) 0.017(3)
C16 0.062(4) 0.043(4) 0.088(5) -0.022(3) 0.001(4) 0.015(3)
C17 0.059(4) 0.057(4) 0.061(4) -0.017(3) 0.012(3) 0.007(3)
C18 0.042(3) 0.044(3) 0.043(3) -0.004(2) -0.001(2) 0.005(2)
C19 0.030(2) 0.029(2) 0.045(3) -0.006(2) -0.007(2) 0.0032(19)
C20 0.039(3) 0.036(3) 0.036(2) 0.006(2) -0.005(2) 0.001(2)
C21 0.033(3) 0.042(3) 0.034(2) 0.003(2) -0.006(2) -0.001(2)
C22 0.027(2) 0.039(3) 0.033(2) -0.0044(19) -0.004(2) 0.0003(19)
C23 0.034(3) 0.054(3) 0.040(3) -0.003(2) -0.001(2) 0.006(2)
C24 0.041(3) 0.083(5) 0.036(3) -0.013(3) 0.001(2) 0.004(3)
C25 0.060(4) 0.078(5) 0.033(3) 0.002(3) 0.005(3) -0.015(3)
C26 0.050(3) 0.061(4) 0.036(3) 0.009(3) -0.002(3) -0.008(3)
C27 0.030(2) 0.026(2) 0.027(2) 0.0001(17) -0.0056(18) 0.0000(18)
C28 0.028(2) 0.028(2) 0.030(2) 0.0016(18) -0.0044(18) -0.0044(18)
C29 0.038(3) 0.052(3) 0.034(2) -0.001(2) 0.002(2) 0.002(2)
C30 0.052(3) 0.066(4) 0.031(3) -0.010(3) -0.001(2) 0.000(3)
C31 0.055(3) 0.056(4) 0.032(3) 0.004(2) -0.012(2) -0.015(3)
C32 0.046(3) 0.042(3) 0.049(3) 0.008(2) -0.019(3) -0.004(3)
C33 0.040(3) 0.037(3) 0.039(3) 0.001(2) -0.005(2) 0.001(2)
C34 0.027(2) 0.030(2) 0.035(2) 0.0001(19) -0.0022(19) -0.0051(19)
C35 0.042(3) 0.058(4) 0.056(3) -0.010(3) 0.016(3) -0.019(3)
C36 0.058(4) 0.034(3) 0.065(4) -0.005(3) 0.006(3) -0.007(3)
C37 0.037(3) 0.051(3) 0.031(2) 0.008(2) -0.001(2) -0.013(2)
C38 0.066(4) 0.047(4) 0.070(4) 0.017(3) 0.010(3) -0.016(3)
C39 0.050(4) 0.072(5) 0.081(5) 0.012(4) 0.026(4) -0.009(3)
Ir1 0.02507(9) 0.02727(10) 0.02562(9) -0.00110(7) -0.00318(6) 0.00030(7)
N1 0.0280(19) 0.030(2) 0.0320(19) -0.0028(16) -0.0026(16) -0.0003(16)
N2 0.030(2) 0.031(2) 0.033(2) -0.0006(16) -0.0067(17) 0.0024(16)
N3 0.0250(18) 0.030(2) 0.0276(18) -0.0019(15) -0.0008(15) -0.0032(16)
N4 0.0280(19) 0.036(2) 0.0269(19) 0.0021(15) -0.0018(16) -0.0019(16)
S1 0.0562(9) 0.0303(7) 0.0837(11) -0.0122(7) -0.0242(8) 0.0024(6)
S2 0.0652(10) 0.0407(8) 0.0566(9) 0.0159(7) -0.0028(8) 0.0094(7)

_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 C6 1.367(9) . ?
C1 C2 1.379(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(7) . ?
C4 N1 1.400(6) . ?
C5 C6 1.394(7) . ?
C5 S1 1.735(5) . ?
C6 H6 0.9300 . ?
C7 N1 1.327(6) . ?
C7 C8 1.441(7) . ?
C7 S1 1.728(5) . ?
C8 C9 1.399(7) . ?
C8 C13 1.408(7) . ?
C9 C10 1.389(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.402(7) . ?
C12 H12 0.9300 . ?
C13 Ir1 2.012(5) . ?
C14 C15 1.390(9) . ?
C14 C19 1.399(7) . ?
C14 S2 1.730(6) . ?
C15 C16 1.374(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.381(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.378(7) . ?
C18 H18 0.9300 . ?
C19 N2 1.401(6) . ?
C20 N2 1.317(6) . ?
C20 C21 1.442(7) . ?
C20 S2 1.730(5) . ?
C21 C26 1.394(7) . ?
C21 C22 1.411(7) . ?
C22 C23 1.406(7) . ?
C22 Ir1 2.015(5) . ?
C23 C24 1.387(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.385(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.377(9) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N4 1.319(6) . ?
C27 N3 1.333(6) . ?
C27 C28 1.493(6) . ?
C28 C29 1.390(7) . ?
C28 C33 1.393(7) . ?
C29 C30 1.386(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.372(9) . ?
C31 H31 0.9300 . ?
C32 C33 1.391(7) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 N3 1.461(6) . ?
C34 C35 1.512(7) . ?
C34 C36 1.524(7) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N4 1.474(6) . ?
C37 C39 1.513(9) . ?
C37 C38 1.523(8) . ?
C37 H37 0.9800 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
Ir1 N1 2.064(4) . ?
Ir1 N2 2.065(4) . ?
Ir1 N3 2.182(4) . ?
Ir1 N4 2.208(4) . ?

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
C6 C1 C2 121.4(5) . . ?
C6 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 121.1(5) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 118.6(5) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 N1 127.0(5) . . ?
C5 C4 N1 113.5(4) . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 S1 128.2(5) . . ?
C4 C5 S1 110.2(4) . . ?
C1 C6 C5 117.9(6) . . ?
C1 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
N1 C7 C8 118.5(5) . . ?
N1 C7 S1 114.6(4) . . ?
C8 C7 S1 126.8(4) . . ?
C9 C8 C13 123.8(5) . . ?
C9 C8 C7 123.5(5) . . ?
C13 C8 C7 112.7(4) . . ?
C10 C9 C8 117.8(5) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 H9 121.1 . . ?
C11 C10 C9 120.1(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 121.3(5) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 121.5(5) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C12 C13 C8 115.4(4) . . ?
C12 C13 Ir1 129.4(4) . . ?
C8 C13 Ir1 115.1(3) . . ?
C15 C14 C19 120.4(6) . . ?
C15 C14 S2 129.2(5) . . ?
C19 C14 S2 110.3(4) . . ?
C16 C15 C14 118.3(6) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C15 C16 C17 121.1(6) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 121.2(6) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 118.3(6) . . ?
C19 C18 H18 120.8 . . ?
C17 C18 H18 120.8 . . ?
C18 C19 C14 120.6(5) . . ?
C18 C19 N2 126.1(5) . . ?
C14 C19 N2 113.3(5) . . ?
N2 C20 C21 118.4(4) . . ?
N2 C20 S2 114.7(4) . . ?
C21 C20 S2 126.9(4) . . ?
C26 C21 C22 123.2(5) . . ?
C26 C21 C20 124.6(5) . . ?
C22 C21 C20 112.2(4) . . ?
C23 C22 C21 115.3(5) . . ?
C23 C22 Ir1 129.1(4) . . ?
C21 C22 Ir1 115.6(4) . . ?
C24 C23 C22 121.6(6) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 121.3(6) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 C24 119.2(6) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 119.4(6) . . ?
C25 C26 H26 120.3 . . ?
C21 C26 H26 120.3 . . ?
N4 C27 N3 111.6(4) . . ?
N4 C27 C28 124.4(4) . . ?
N3 C27 C28 123.9(4) . . ?
C29 C28 C33 117.8(4) . . ?
C29 C28 C27 121.6(4) . . ?
C33 C28 C27 120.6(4) . . ?
C30 C29 C28 121.0(5) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.1(5) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C31 C32 C33 119.8(5) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 C28 121.2(5) . . ?
C32 C33 H33 119.4 . . ?
C28 C33 H33 119.4 . . ?
N3 C34 C35 109.6(4) . . ?
N3 C34 C36 111.3(4) . . ?
C35 C34 C36 111.0(5) . . ?
N3 C34 H34 108.3 . . ?
C35 C34 H34 108.3 . . ?
C36 C34 H34 108.3 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C39 111.3(5) . . ?
N4 C37 C38 110.9(5) . . ?
C39 C37 C38 109.3(5) . . ?
N4 C37 H37 108.4 . . ?
C39 C37 H37 108.4 . . ?
C38 C37 H37 108.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C13 Ir1 C22 87.82(19) . . ?
C13 Ir1 N1 80.16(17) . . ?
C22 Ir1 N1 92.29(18) . . ?
C13 Ir1 N2 92.24(17) . . ?
C22 Ir1 N2 79.44(18) . . ?
N1 Ir1 N2 169.04(14) . . ?
C13 Ir1 N3 164.35(17) . . ?
C22 Ir1 N3 107.82(16) . . ?
N1 Ir1 N3 98.45(15) . . ?
N2 Ir1 N3 90.98(14) . . ?
C13 Ir1 N4 104.40(17) . . ?
C22 Ir1 N4 167.71(17) . . ?
N1 Ir1 N4 88.63(15) . . ?
N2 Ir1 N4 100.98(15) . . ?
N3 Ir1 N4 59.95(14) . . ?
C7 N1 C4 111.7(4) . . ?
C7 N1 Ir1 113.3(3) . . ?
C4 N1 Ir1 134.9(3) . . ?
C20 N2 C19 111.8(4) . . ?
C20 N2 Ir1 114.2(3) . . ?
C19 N2 Ir1 133.6(3) . . ?
C27 N3 C34 122.9(4) . . ?
C27 N3 Ir1 94.6(3) . . ?
C34 N3 Ir1 138.5(3) . . ?
C27 N4 C37 123.4(4) . . ?
C27 N4 Ir1 93.8(3) . . ?
C37 N4 Ir1 138.8(3) . . ?
C7 S1 C5 90.0(2) . . ?
C20 S2 C14 89.9(3) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.167
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.118