# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145

_publ_contact_author_name        'Yu Liu'
_publ_contact_author_address     
;
Changchun
Jilin Province
China
130012
;

_publ_contact_author_email       yuliu@jlu.edu.cn
loop_
_publ_author_name
'Tai Peng'
'Yu Yang'
'Yu Liu'
'Dongge Ma'
'Zhaomin Hou'
'Yue Wang'
# Attachment '(bzq)2Ir(diba).CIF'

data_(bzq)2Ir(diba)
_database_code_depnum_ccdc_archive 'CCDC 714888'
#TrackingRef '(bzq)2Ir(diba).CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H35 Ir N4'
_chemical_formula_weight         751.91

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           Monoclinic
_symmetry_space_group_name_H-M   'C2/c '

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

_cell_length_a                   13.245(3)
_cell_length_b                   16.006(3)
_cell_length_c                   29.949(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.84(3)
_cell_angle_gamma                90.00
_cell_volume                     6335(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23840
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.69

_exptl_crystal_description       red
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_exptl_absorpt_coefficient_mu    4.249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4837
_exptl_absorpt_correction_T_max  0.5496
_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            26545
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.48
_reflns_number_total             7190
_reflns_number_gt                5860
_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^)+(0.0182P)^2^+21.9813P] 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         7190
_refine_ls_number_parameters     401
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0627
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.005
_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 0.5597(3) 0.4851(3) 0.82428(15) 0.0447(11) Uani 1 1 d . . .
H1 H 0.6064 0.4762 0.8029 0.054 Uiso 1 1 calc R . .
Ir1 Ir 0.732161(11) 0.562849(9) 0.881564(5) 0.02876(5) Uani 1 1 d . . .
N1 N 0.5902(2) 0.5220(2) 0.86251(11) 0.0343(7) Uani 1 1 d . . .
C2 C 0.4596(4) 0.4590(3) 0.81494(17) 0.0548(13) Uani 1 1 d . . .
H2 H 0.4408 0.4330 0.7879 0.066 Uiso 1 1 calc R . .
N2 N 0.8758(2) 0.5961(2) 0.90440(10) 0.0327(7) Uani 1 1 d . . .
C3 C 0.3898(4) 0.4719(3) 0.84578(18) 0.0545(13) Uani 1 1 d . . .
H3 H 0.3232 0.4549 0.8397 0.065 Uiso 1 1 calc R . .
N3 N 0.7165(3) 0.6683(2) 0.83641(11) 0.0387(8) Uani 1 1 d . . .
C4 C 0.4183(3) 0.5105(3) 0.88644(16) 0.0431(10) Uani 1 1 d . . .
N4 N 0.7872(3) 0.5530(2) 0.81466(11) 0.0365(8) Uani 1 1 d . . .
C5 C 0.3523(3) 0.5288(3) 0.92128(18) 0.0525(12) Uani 1 1 d . . .
H5 H 0.2845 0.5137 0.9175 0.063 Uiso 1 1 calc R . .
C6 C 0.3865(3) 0.5674(3) 0.95936(17) 0.0525(12) Uani 1 1 d . . .
H6 H 0.3415 0.5780 0.9812 0.063 Uiso 1 1 calc R . .
C7 C 0.4901(3) 0.5926(3) 0.96715(14) 0.0412(10) Uani 1 1 d . . .
C8 C 0.5298(4) 0.6339(3) 1.00536(15) 0.0506(12) Uani 1 1 d . . .
H8 H 0.4884 0.6465 1.0283 0.061 Uiso 1 1 calc R . .
C9 C 0.6304(4) 0.6560(3) 1.00893(14) 0.0489(12) Uani 1 1 d . . .
H9 H 0.6559 0.6837 1.0346 0.059 Uiso 1 1 calc R . .
C10 C 0.6959(3) 0.6381(3) 0.97527(14) 0.0409(10) Uani 1 1 d . . .
H10 H 0.7634 0.6544 0.9790 0.049 Uiso 1 1 calc R . .
C11 C 0.6615(3) 0.5964(2) 0.93636(13) 0.0323(8) Uani 1 1 d . . .
C12 C 0.5576(3) 0.5749(2) 0.93369(13) 0.0333(9) Uani 1 1 d . . .
C13 C 0.5203(3) 0.5346(2) 0.89389(13) 0.0346(9) Uani 1 1 d . . .
C14 C 0.9216(3) 0.6691(3) 0.89974(14) 0.0408(10) Uani 1 1 d . . .
H14 H 0.8849 0.7132 0.8865 0.049 Uiso 1 1 calc R . .
C15 C 1.0227(3) 0.6819(3) 0.91393(16) 0.0496(11) Uani 1 1 d . . .
H15 H 1.0522 0.7341 0.9105 0.059 Uiso 1 1 calc R . .
C16 C 1.0783(3) 0.6179(3) 0.93283(16) 0.0470(11) Uani 1 1 d . . .
H16 H 1.1461 0.6261 0.9420 0.056 Uiso 1 1 calc R . .
C17 C 1.0336(3) 0.5399(3) 0.93839(14) 0.0380(10) Uani 1 1 d . . .
C18 C 1.0828(3) 0.4676(3) 0.95809(15) 0.0446(11) Uani 1 1 d . . .
H18 H 1.1507 0.4710 0.9681 0.053 Uiso 1 1 calc R . .
C19 C 1.0328(3) 0.3949(3) 0.96246(15) 0.0458(11) Uani 1 1 d . . .
H19 H 1.0674 0.3490 0.9749 0.055 Uiso 1 1 calc R . .
C20 C 0.9277(3) 0.3867(3) 0.94842(13) 0.0384(9) Uani 1 1 d . . .
C21 C 0.8706(4) 0.3143(3) 0.95418(15) 0.0469(11) Uani 1 1 d . . .
H21 H 0.9014 0.2670 0.9670 0.056 Uiso 1 1 calc R . .
C22 C 0.7701(4) 0.3130(3) 0.94109(15) 0.0496(11) Uani 1 1 d . . .
H22 H 0.7326 0.2651 0.9460 0.060 Uiso 1 1 calc R . .
C23 C 0.7214(3) 0.3825(3) 0.92027(13) 0.0380(9) Uani 1 1 d . . .
H23 H 0.6529 0.3791 0.9115 0.046 Uiso 1 1 calc R . .
C24 C 0.7735(3) 0.4557(2) 0.91260(12) 0.0291(8) Uani 1 1 d . . .
C25 C 0.8767(3) 0.4561(2) 0.92865(12) 0.0305(8) Uani 1 1 d . . .
C26 C 0.9311(3) 0.5318(2) 0.92407(12) 0.0310(8) Uani 1 1 d . . .
C27 C 0.7590(3) 0.6300(3) 0.80345(13) 0.0348(9) Uani 1 1 d . . .
C28 C 0.7768(3) 0.6687(3) 0.75912(13) 0.0394(10) Uani 1 1 d . . .
C29 C 0.7155(4) 0.6496(4) 0.72191(17) 0.0657(15) Uani 1 1 d . . .
H29 H 0.6614 0.6131 0.7243 0.079 Uiso 1 1 calc R . .
C30 C 0.7332(6) 0.6841(4) 0.68086(18) 0.0836(19) Uani 1 1 d . . .
H30 H 0.6913 0.6707 0.6557 0.100 Uiso 1 1 calc R . .
C31 C 0.8119(6) 0.7378(4) 0.6772(2) 0.083(2) Uani 1 1 d . . .
H31 H 0.8240 0.7608 0.6495 0.100 Uiso 1 1 calc R . .
C32 C 0.8721(5) 0.7575(4) 0.7137(2) 0.085(2) Uani 1 1 d . . .
H32 H 0.9257 0.7943 0.7111 0.101 Uiso 1 1 calc R . .
C33 C 0.8554(4) 0.7237(4) 0.75494(19) 0.0637(15) Uani 1 1 d . . .
H33 H 0.8972 0.7381 0.7799 0.076 Uiso 1 1 calc R . .
C34 C 0.6579(4) 0.7455(3) 0.83075(16) 0.0485(11) Uani 1 1 d . . .
H34 H 0.6779 0.7740 0.8037 0.058 Uiso 1 1 calc R . .
C35 C 0.6804(6) 0.8023(4) 0.8704(2) 0.089(2) Uani 1 1 d . . .
H35A H 0.6675 0.7731 0.8974 0.133 Uiso 1 1 calc R . .
H35B H 0.6378 0.8509 0.8675 0.133 Uiso 1 1 calc R . .
H35C H 0.7501 0.8192 0.8715 0.133 Uiso 1 1 calc R . .
C36 C 0.5464(5) 0.7269(4) 0.8253(3) 0.108(3) Uani 1 1 d . . .
H36A H 0.5341 0.6855 0.8023 0.162 Uiso 1 1 calc R . .
H36B H 0.5101 0.7770 0.8170 0.162 Uiso 1 1 calc R . .
H36C H 0.5239 0.7062 0.8530 0.162 Uiso 1 1 calc R . .
C37 C 0.8577(3) 0.5038(3) 0.78931(14) 0.0421(10) Uani 1 1 d . . .
H37 H 0.8611 0.5292 0.7597 0.051 Uiso 1 1 calc R . .
C38 C 0.8188(5) 0.4158(4) 0.7832(3) 0.105(3) Uani 1 1 d . . .
H38A H 0.8048 0.3929 0.8118 0.158 Uiso 1 1 calc R . .
H38B H 0.8689 0.3822 0.7700 0.158 Uiso 1 1 calc R . .
H38C H 0.7578 0.4162 0.7640 0.158 Uiso 1 1 calc R . .
C39 C 0.9623(4) 0.5034(5) 0.81200(19) 0.081(2) Uani 1 1 d . . .
H39A H 0.9844 0.5598 0.8174 0.122 Uiso 1 1 calc R . .
H39B H 1.0078 0.4759 0.7932 0.122 Uiso 1 1 calc R . .
H39C H 0.9615 0.4741 0.8400 0.122 Uiso 1 1 calc R . .

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 0.041(3) 0.052(3) 0.041(2) -0.006(2) 0.0029(19) 0.002(2)
Ir1 0.02757(8) 0.02955(8) 0.02955(8) 0.00162(6) 0.00473(5) -0.00057(7)
N1 0.0331(19) 0.0362(19) 0.0339(17) 0.0021(14) 0.0047(14) 0.0005(15)
C2 0.043(3) 0.067(3) 0.053(3) -0.014(2) -0.009(2) -0.005(2)
N2 0.0299(18) 0.0346(18) 0.0341(17) -0.0008(13) 0.0060(14) -0.0052(15)
C3 0.032(3) 0.061(3) 0.069(3) -0.003(3) -0.005(2) -0.007(2)
N3 0.047(2) 0.0343(19) 0.0355(18) 0.0057(14) 0.0055(15) 0.0067(16)
C4 0.029(2) 0.044(3) 0.056(3) 0.006(2) 0.006(2) 0.001(2)
N4 0.0399(19) 0.035(2) 0.0354(17) 0.0034(14) 0.0097(15) 0.0024(16)
C5 0.028(2) 0.061(3) 0.070(3) 0.009(3) 0.014(2) 0.001(2)
C6 0.039(3) 0.061(3) 0.060(3) 0.010(2) 0.023(2) 0.012(2)
C7 0.046(3) 0.037(2) 0.041(2) 0.0081(18) 0.0122(19) 0.009(2)
C8 0.064(3) 0.052(3) 0.038(2) 0.002(2) 0.021(2) 0.015(2)
C9 0.065(3) 0.048(3) 0.034(2) -0.0051(19) 0.006(2) 0.006(2)
C10 0.042(3) 0.042(2) 0.038(2) 0.0004(18) 0.0023(19) 0.001(2)
C11 0.034(2) 0.030(2) 0.033(2) 0.0034(15) 0.0060(17) 0.0042(17)
C12 0.037(2) 0.029(2) 0.035(2) 0.0057(15) 0.0098(17) 0.0043(17)
C13 0.033(2) 0.034(2) 0.037(2) 0.0056(16) 0.0064(17) 0.0028(17)
C14 0.037(2) 0.034(2) 0.052(3) 0.0007(18) 0.0065(19) -0.0080(19)
C15 0.045(3) 0.043(3) 0.062(3) -0.005(2) 0.012(2) -0.017(2)
C16 0.028(2) 0.058(3) 0.055(3) -0.007(2) 0.005(2) -0.011(2)
C17 0.029(2) 0.048(3) 0.038(2) -0.0023(17) 0.0077(17) -0.0015(19)
C18 0.024(2) 0.064(3) 0.046(2) 0.001(2) -0.0001(18) 0.006(2)
C19 0.041(3) 0.051(3) 0.046(3) 0.009(2) 0.001(2) 0.010(2)
C20 0.040(2) 0.039(2) 0.036(2) 0.0008(17) 0.0032(18) 0.005(2)
C21 0.056(3) 0.033(2) 0.050(3) 0.0084(19) -0.004(2) 0.004(2)
C22 0.056(3) 0.037(2) 0.054(3) 0.011(2) -0.006(2) -0.015(2)
C23 0.039(2) 0.035(2) 0.039(2) 0.0024(17) -0.0040(18) -0.0088(19)
C24 0.031(2) 0.028(2) 0.0290(18) 0.0006(14) 0.0070(15) -0.0011(16)
C25 0.031(2) 0.034(2) 0.0271(18) -0.0002(14) 0.0046(15) -0.0023(17)
C26 0.027(2) 0.037(2) 0.0291(19) -0.0023(15) 0.0052(15) -0.0019(17)
C27 0.035(2) 0.036(2) 0.034(2) 0.0053(16) 0.0026(17) -0.0017(18)
C28 0.044(2) 0.040(2) 0.036(2) 0.0074(17) 0.0075(18) 0.007(2)
C29 0.076(4) 0.074(4) 0.046(3) 0.006(3) -0.002(3) -0.017(3)
C30 0.113(6) 0.095(5) 0.041(3) 0.006(3) -0.003(3) 0.006(5)
C31 0.102(5) 0.096(5) 0.056(4) 0.038(3) 0.036(4) 0.043(4)
C32 0.064(4) 0.091(5) 0.101(5) 0.057(4) 0.024(4) 0.005(3)
C33 0.048(3) 0.075(4) 0.068(3) 0.030(3) 0.001(3) -0.014(3)
C34 0.057(3) 0.037(3) 0.052(3) 0.009(2) 0.010(2) 0.011(2)
C35 0.128(6) 0.050(3) 0.086(4) -0.011(3) -0.003(4) 0.034(4)
C36 0.057(4) 0.072(5) 0.191(9) 0.015(5) -0.022(5) 0.021(3)
C37 0.046(3) 0.043(3) 0.039(2) 0.0018(18) 0.0151(19) 0.005(2)
C38 0.098(5) 0.056(4) 0.168(8) -0.043(4) 0.061(5) -0.004(4)
C39 0.058(4) 0.122(6) 0.064(4) -0.022(4) 0.014(3) 0.027(4)

_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 1.327(5) . ?
C1 C2 1.400(6) . ?
Ir1 C24 2.008(4) . ?
Ir1 C11 2.016(4) . ?
Ir1 N1 2.037(3) . ?
Ir1 N2 2.049(3) . ?
Ir1 N3 2.165(3) . ?
Ir1 N4 2.183(3) . ?
Ir1 C27 2.620(4) . ?
N1 C13 1.377(5) . ?
C2 C3 1.366(7) . ?
N2 C14 1.328(5) . ?
N2 C26 1.373(5) . ?
C3 C4 1.395(7) . ?
N3 C27 1.320(5) . ?
N3 C34 1.463(5) . ?
C4 C13 1.409(6) . ?
C4 C5 1.435(6) . ?
N4 C27 1.325(5) . ?
N4 C37 1.470(5) . ?
C5 C6 1.348(7) . ?
C6 C7 1.435(7) . ?
C7 C8 1.393(6) . ?
C7 C12 1.415(5) . ?
C8 C9 1.376(7) . ?
C9 C10 1.403(6) . ?
C10 C11 1.393(6) . ?
C11 C12 1.415(6) . ?
C12 C13 1.414(6) . ?
C14 C15 1.392(6) . ?
C15 C16 1.363(7) . ?
C16 C17 1.396(6) . ?
C17 C26 1.402(6) . ?
C17 C18 1.435(6) . ?
C18 C19 1.350(6) . ?
C19 C20 1.433(6) . ?
C20 C21 1.400(6) . ?
C20 C25 1.409(5) . ?
C21 C22 1.363(6) . ?
C22 C23 1.410(6) . ?
C23 C24 1.387(5) . ?
C24 C25 1.419(5) . ?
C25 C26 1.421(5) . ?
C27 C28 1.497(5) . ?
C28 C29 1.369(6) . ?
C28 C33 1.376(6) . ?
C29 C30 1.383(7) . ?
C30 C31 1.360(9) . ?
C31 C32 1.347(9) . ?
C32 C33 1.380(7) . ?
C34 C36 1.506(8) . ?
C34 C35 1.510(7) . ?
C37 C39 1.501(7) . ?
C37 C38 1.508(7) . ?

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 122.3(4) . . ?
C24 Ir1 C11 88.71(15) . . ?
C24 Ir1 N1 94.20(14) . . ?
C11 Ir1 N1 80.96(15) . . ?
C24 Ir1 N2 81.33(14) . . ?
C11 Ir1 N2 97.51(15) . . ?
N1 Ir1 N2 175.33(13) . . ?
C24 Ir1 N3 165.17(14) . . ?
C11 Ir1 N3 105.70(14) . . ?
N1 Ir1 N3 91.57(13) . . ?
N2 Ir1 N3 93.09(13) . . ?
C24 Ir1 N4 105.41(13) . . ?
C11 Ir1 N4 165.51(14) . . ?
N1 Ir1 N4 94.52(13) . . ?
N2 Ir1 N4 88.01(13) . . ?
N3 Ir1 N4 60.45(12) . . ?
C24 Ir1 C27 135.59(13) . . ?
C11 Ir1 C27 135.70(14) . . ?
N1 Ir1 C27 93.42(13) . . ?
N2 Ir1 C27 90.74(13) . . ?
N3 Ir1 C27 30.15(12) . . ?
N4 Ir1 C27 30.31(12) . . ?
C1 N1 C13 118.4(4) . . ?
C1 N1 Ir1 127.3(3) . . ?
C13 N1 Ir1 114.3(3) . . ?
C3 C2 C1 119.7(4) . . ?
C14 N2 C26 118.1(4) . . ?
C14 N2 Ir1 127.9(3) . . ?
C26 N2 Ir1 113.9(3) . . ?
C2 C3 C4 120.1(4) . . ?
C27 N3 C34 123.7(3) . . ?
C27 N3 Ir1 94.4(2) . . ?
C34 N3 Ir1 139.4(3) . . ?
C3 C4 C13 117.4(4) . . ?
C3 C4 C5 125.7(4) . . ?
C13 C4 C5 116.9(4) . . ?
C27 N4 C37 123.0(3) . . ?
C27 N4 Ir1 93.4(2) . . ?
C37 N4 Ir1 140.8(3) . . ?
C6 C5 C4 121.5(4) . . ?
C5 C6 C7 121.9(4) . . ?
C8 C7 C12 117.1(4) . . ?
C8 C7 C6 124.8(4) . . ?
C12 C7 C6 118.1(4) . . ?
C9 C8 C7 119.7(4) . . ?
C8 C9 C10 122.3(4) . . ?
C11 C10 C9 121.0(4) . . ?
C10 C11 C12 115.3(4) . . ?
C10 C11 Ir1 131.6(3) . . ?
C12 C11 Ir1 113.1(3) . . ?
C13 C12 C7 119.1(4) . . ?
C13 C12 C11 116.2(3) . . ?
C7 C12 C11 124.6(4) . . ?
N1 C13 C4 122.2(4) . . ?
N1 C13 C12 115.4(4) . . ?
C4 C13 C12 122.4(4) . . ?
N2 C14 C15 122.3(4) . . ?
C16 C15 C14 119.9(4) . . ?
C15 C16 C17 120.0(4) . . ?
C16 C17 C26 117.1(4) . . ?
C16 C17 C18 125.8(4) . . ?
C26 C17 C18 117.0(4) . . ?
C19 C18 C17 121.5(4) . . ?
C18 C19 C20 121.6(4) . . ?
C21 C20 C25 117.2(4) . . ?
C21 C20 C19 124.2(4) . . ?
C25 C20 C19 118.6(4) . . ?
C22 C21 C20 120.1(4) . . ?
C21 C22 C23 121.6(4) . . ?
C24 C23 C22 121.5(4) . . ?
C23 C24 C25 115.2(4) . . ?
C23 C24 Ir1 132.5(3) . . ?
C25 C24 Ir1 112.3(3) . . ?
C20 C25 C24 124.3(4) . . ?
C20 C25 C26 118.8(4) . . ?
C24 C25 C26 117.0(3) . . ?
N2 C26 C17 122.6(4) . . ?
N2 C26 C25 114.9(3) . . ?
C17 C26 C25 122.4(4) . . ?
N3 C27 N4 111.7(3) . . ?
N3 C27 C28 124.8(4) . . ?
N4 C27 C28 123.4(4) . . ?
N3 C27 Ir1 55.4(2) . . ?
N4 C27 Ir1 56.3(2) . . ?
C28 C27 Ir1 178.7(3) . . ?
C29 C28 C33 118.7(4) . . ?
C29 C28 C27 120.6(4) . . ?
C33 C28 C27 120.7(4) . . ?
C28 C29 C30 120.5(6) . . ?
C31 C30 C29 120.1(6) . . ?
C32 C31 C30 119.9(5) . . ?
C31 C32 C33 120.8(6) . . ?
C28 C33 C32 120.0(6) . . ?
N3 C34 C36 110.7(4) . . ?
N3 C34 C35 110.0(4) . . ?
C36 C34 C35 110.2(5) . . ?
N4 C37 C39 111.6(4) . . ?
N4 C37 C38 109.8(4) . . ?
C39 C37 C38 110.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.114
_refine_diff_density_min         -1.185
_refine_diff_density_rms         0.101