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


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#                                CCDC 
# 
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#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 929087'
#TrackingRef 'web_deposit_cif_file_0_MinHyungLee_1366622560.compd 1-929087-revsn.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C29H30B10Ir1N3
_chemical_formula_sum            'C29 H30 B10 Ir N3'
_chemical_formula_weight         720.86
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'
B B 0.0013 0.0007 '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   Pna2(1)
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'
_cell_length_a                   31.951(3)
_cell_length_b                   10.1535(8)
_cell_length_c                   10.6068(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3441.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6438
_cell_measurement_theta_min      1.27
_cell_measurement_theta_max      25.60
_exptl_crystal_description       Cubic
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1408
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39805
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0619
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         25.60
_reflns_number_total             6438
_reflns_number_gt                4994
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3
_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. Due to relatively large thermal
motions, ISOR commands were applied to the atoms C6 C9 C10 C11 C12 C13 C14 C15
C16 C19 C20 C21 C22 C23 C24 and DFIX commands to the C5 C6 and C19 C20 and C20 C21
and C21 C22 and C19 C24.
;
_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^)+(0.0709P)^2^+8.4662P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.053(17)
_refine_ls_number_reflns         6438
_refine_ls_number_parameters     388
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1357
_refine_ls_wR_factor_gt          0.1279
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001
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 0.883377(9) 0.02839(3) 0.85166(9) 0.04097(13) Uani 1 1 d . . .
N1 N 0.8484(2) 0.2162(8) 0.8259(10) 0.043(3) Uani 1 1 d . . .
N2 N 0.9182(3) 0.0526(10) 0.6856(11) 0.054(3) Uani 1 1 d . . .
N3 N 0.8634(3) -0.0025(8) 1.0317(9) 0.039(2) Uani 1 1 d . . .
C1 C 0.8251(3) -0.0421(10) 0.7698(10) 0.040(2) Uani 1 1 d . . .
C2 C 0.7905(3) 0.0836(11) 0.7496(10) 0.037(2) Uani 1 1 d . . .
C3 C 0.8105(4) 0.2143(10) 0.7820(10) 0.044(3) Uani 1 1 d . . .
C4 C 0.7873(3) 0.3274(12) 0.7639(13) 0.055(3) Uani 1 1 d . . .
H4 H 0.7598 0.3199 0.7361 0.066 Uiso 1 1 calc R . .
C5 C 0.8033(4) 0.4491(11) 0.7853(15) 0.069(4) Uani 1 1 d D . .
H5 H 0.7890 0.5275 0.7708 0.083 Uiso 1 1 calc R . .
C6 C 0.8426(4) 0.4417(13) 0.8301(18) 0.075(4) Uani 1 1 d DU . .
H6 H 0.8545 0.5215 0.8543 0.089 Uiso 1 1 calc R . .
C7 C 0.8677(3) 0.3336(11) 0.845(2) 0.064(3) Uani 1 1 d . . .
H7 H 0.8958 0.3400 0.8670 0.076 Uiso 1 1 calc R . .
C8 C 0.9347(4) 0.1244(12) 0.9236(14) 0.058(3) Uani 1 1 d . . .
C9 C 0.9429(4) 0.1550(13) 1.0509(13) 0.060(3) Uani 1 1 d U . .
H9 H 0.9259 0.1233 1.1154 0.072 Uiso 1 1 calc R . .
C10 C 0.9785(5) 0.2375(18) 1.0768(17) 0.087(5) Uani 1 1 d U . .
H10 H 0.9842 0.2603 1.1599 0.104 Uiso 1 1 calc R . .
C11 C 1.0032(5) 0.2817(15) 0.9869(15) 0.079(4) Uani 1 1 d U . .
H11 H 1.0260 0.3335 1.0094 0.095 Uiso 1 1 calc R . .
C12 C 0.9974(4) 0.2574(12) 0.8728(15) 0.071(4) Uani 1 1 d U . .
H12 H 1.0157 0.2942 0.8145 0.085 Uiso 1 1 calc R . .
C13 C 0.9628(3) 0.1728(11) 0.8252(11) 0.052(3) Uani 1 1 d U . .
C14 C 0.9553(4) 0.1294(12) 0.7016(12) 0.047(3) Uani 1 1 d U . .
C15 C 0.9807(5) 0.1450(17) 0.5974(14) 0.080(4) Uani 1 1 d U . .
H15 H 1.0042 0.1987 0.6029 0.096 Uiso 1 1 calc R . .
C16 C 0.9721(6) 0.0848(18) 0.4900(17) 0.092(5) Uani 1 1 d U . .
H16 H 0.9903 0.0970 0.4227 0.110 Uiso 1 1 calc R . .
C17 C 0.9377(5) 0.0046(15) 0.4719(16) 0.077(4) Uani 1 1 d . . .
H17 H 0.9321 -0.0369 0.3955 0.093 Uiso 1 1 calc R . .
C18 C 0.9123(4) -0.0087(13) 0.5758(15) 0.064(4) Uani 1 1 d . . .
H18 H 0.8894 -0.0647 0.5691 0.077 Uiso 1 1 calc R . .
C19 C 0.9080(2) -0.1530(8) 0.8828(7) 0.028(2) Uani 1 1 d DU . .
C20 C 0.9328(3) -0.2295(10) 0.8044(10) 0.051(3) Uani 1 1 d DU . .
H20 H 0.9402 -0.1957 0.7260 0.061 Uiso 1 1 calc R . .
C21 C 0.9470(3) -0.3511(9) 0.8359(13) 0.052(3) Uani 1 1 d DU . .
H21 H 0.9622 -0.4018 0.7790 0.062 Uiso 1 1 calc R . .
C22 C 0.9381(4) -0.3970(13) 0.9560(11) 0.059(3) Uani 1 1 d DU . .
H22 H 0.9495 -0.4768 0.9818 0.071 Uiso 1 1 calc R . .
C23 C 0.9129(4) -0.3285(12) 1.0385(11) 0.054(3) Uani 1 1 d U . .
H23 H 0.9047 -0.3628 1.1159 0.065 Uiso 1 1 calc R . .
C24 C 0.9008(4) -0.2058(11) 0.9980(10) 0.045(3) Uani 1 1 d DU . .
C25 C 0.8739(3) -0.1206(15) 1.0810(12) 0.056(3) Uani 1 1 d . . .
C26 C 0.8628(5) -0.1542(18) 1.2066(13) 0.086(5) Uani 1 1 d . . .
H26 H 0.8695 -0.2364 1.2396 0.103 Uiso 1 1 calc R . .
C27 C 0.8424(6) -0.0641(18) 1.2770(13) 0.090(5) Uani 1 1 d . . .
H27 H 0.8344 -0.0860 1.3587 0.108 Uiso 1 1 calc R . .
C28 C 0.8329(4) 0.0614(17) 1.2308(12) 0.076(5) Uani 1 1 d . . .
H28 H 0.8207 0.1259 1.2809 0.091 Uiso 1 1 calc R . .
C29 C 0.8426(3) 0.0828(14) 1.1081(12) 0.055(3) Uani 1 1 d . . .
H29 H 0.8344 0.1628 1.0733 0.066 Uiso 1 1 calc R . .
B1 B 0.7960(5) -0.1783(14) 0.8148(12) 0.054(4) Uani 1 1 d . . .
H1 H 0.8087 -0.2551 0.8771 0.065 Uiso 1 1 calc R . .
B2 B 0.8133(5) -0.1610(14) 0.6605(13) 0.056(4) Uani 1 1 d . . .
H2 H 0.8371 -0.2279 0.6219 0.067 Uiso 1 1 calc R . .
B3 B 0.7623(4) -0.2159(15) 0.6877(16) 0.059(4) Uani 1 1 d . . .
H3 H 0.7529 -0.3179 0.6669 0.071 Uiso 1 1 calc R . .
B4 B 0.7415(4) -0.1252(14) 0.8213(16) 0.063(5) Uani 1 1 d . . .
H4A H 0.7189 -0.1685 0.8875 0.075 Uiso 1 1 calc R . .
B5 B 0.7811(4) -0.0199(12) 0.8740(15) 0.045(4) Uani 1 1 d . . .
H5A H 0.7844 0.0069 0.9740 0.054 Uiso 1 1 calc R . .
B6 B 0.8107(5) 0.0101(13) 0.6176(12) 0.050(3) Uani 1 1 d . . .
H6A H 0.8331 0.0567 0.5525 0.061 Uiso 1 1 calc R . .
B7 B 0.7711(5) -0.0948(17) 0.5665(14) 0.063(4) Uani 1 1 d . . .
H7A H 0.7676 -0.1187 0.4659 0.076 Uiso 1 1 calc R . .
B8 B 0.7270(5) -0.0760(19) 0.6652(18) 0.075(5) Uani 1 1 d . . .
H8 H 0.6949 -0.0887 0.6301 0.090 Uiso 1 1 calc R . .
B9 B 0.7387(4) 0.0418(15) 0.7786(15) 0.055(3) Uani 1 1 d . . .
H9A H 0.7147 0.1085 0.8166 0.066 Uiso 1 1 calc R . .
B10 B 0.7577(4) 0.0588(15) 0.6215(14) 0.056(4) Uani 1 1 d . . .
H10A H 0.7459 0.1367 0.5587 0.067 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
Ir 0.03589(18) 0.0397(2) 0.0474(2) -0.0038(5) 0.0001(4) 0.00210(15)
N1 0.019(3) 0.057(5) 0.054(9) -0.008(5) -0.005(4) 0.001(3)
N2 0.045(5) 0.049(6) 0.068(7) 0.017(5) 0.009(5) 0.014(5)
N3 0.047(5) 0.023(5) 0.048(5) -0.008(4) -0.005(4) 0.006(4)
C1 0.046(6) 0.037(6) 0.038(6) -0.013(5) 0.005(5) 0.005(5)
C2 0.028(5) 0.037(6) 0.047(6) 0.000(5) -0.002(4) -0.006(4)
C3 0.064(7) 0.029(6) 0.039(6) 0.007(5) 0.017(5) 0.000(5)
C4 0.030(5) 0.044(7) 0.091(9) 0.011(6) -0.003(6) 0.011(5)
C5 0.055(7) 0.023(6) 0.129(13) 0.003(6) 0.008(7) -0.002(5)
C6 0.078(5) 0.069(5) 0.077(5) -0.003(3) 0.001(3) -0.005(3)
C7 0.049(6) 0.061(7) 0.081(8) -0.013(12) -0.034(11) -0.003(5)
C8 0.050(7) 0.038(7) 0.085(9) -0.006(6) 0.006(7) 0.000(5)
C9 0.056(4) 0.061(4) 0.063(4) -0.001(3) -0.001(3) -0.001(3)
C10 0.084(5) 0.088(5) 0.089(5) -0.001(3) -0.005(3) 0.001(3)
C11 0.076(5) 0.078(5) 0.084(5) -0.001(3) -0.004(3) 0.001(3)
C12 0.066(4) 0.071(4) 0.074(5) 0.003(3) 0.002(3) 0.000(3)
C13 0.047(4) 0.052(4) 0.056(4) 0.005(3) -0.002(3) 0.002(3)
C14 0.042(4) 0.047(4) 0.052(4) 0.007(3) 0.003(3) 0.002(3)
C15 0.077(5) 0.081(5) 0.082(5) 0.003(3) 0.003(3) -0.001(3)
C16 0.090(5) 0.093(5) 0.093(5) 0.004(3) 0.004(3) 0.001(3)
C17 0.066(9) 0.083(10) 0.084(11) 0.023(8) 0.023(8) 0.014(7)
C18 0.045(7) 0.070(9) 0.077(10) 0.004(8) 0.010(7) 0.018(6)
C19 0.020(3) 0.031(3) 0.033(4) 0.002(2) -0.003(2) 0.002(2)
C20 0.052(4) 0.048(4) 0.052(4) 0.000(3) 0.005(3) 0.001(3)
C21 0.050(3) 0.050(3) 0.055(4) -0.001(3) 0.001(3) 0.002(3)
C22 0.058(4) 0.057(4) 0.061(4) 0.001(3) -0.003(3) 0.003(3)
C23 0.053(4) 0.054(4) 0.055(4) 0.003(3) -0.003(3) 0.001(3)
C24 0.044(3) 0.043(4) 0.048(4) 0.000(3) -0.004(3) 0.001(3)
C25 0.026(6) 0.087(10) 0.054(7) -0.002(7) -0.004(5) 0.002(5)
C26 0.105(13) 0.095(12) 0.057(9) 0.016(9) 0.002(8) 0.018(10)
C27 0.117(14) 0.110(13) 0.043(8) -0.008(8) 0.010(8) 0.050(11)
C28 0.069(9) 0.121(14) 0.038(7) -0.021(8) -0.012(6) 0.027(9)
C29 0.039(6) 0.063(8) 0.064(8) -0.017(7) -0.017(6) 0.005(6)
B1 0.062(8) 0.044(7) 0.056(11) 0.007(6) -0.003(6) 0.002(6)
B2 0.070(10) 0.042(8) 0.057(9) -0.019(7) -0.008(7) -0.004(7)
B3 0.030(7) 0.053(9) 0.095(11) -0.013(8) -0.015(7) -0.009(6)
B4 0.050(7) 0.058(8) 0.081(16) 0.005(8) 0.003(7) -0.014(6)
B5 0.038(5) 0.049(6) 0.047(13) 0.016(7) 0.007(6) -0.005(5)
B6 0.062(9) 0.053(9) 0.037(7) -0.001(6) 0.002(6) 0.012(7)
B7 0.069(10) 0.071(11) 0.049(8) 0.000(8) -0.014(7) -0.003(8)
B8 0.035(7) 0.091(12) 0.098(13) -0.008(11) -0.019(8) 0.007(8)
B9 0.043(7) 0.055(9) 0.067(9) 0.004(7) -0.004(7) -0.010(6)
B10 0.050(8) 0.061(10) 0.057(9) 0.005(7) -0.009(7) 0.007(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
Ir C19 2.030(8) . ?
Ir N3 2.039(10) . ?
Ir C8 2.055(13) . ?
Ir N2 2.098(10) . ?
Ir C1 2.175(11) . ?
Ir N1 2.227(8) . ?
N1 C3 1.296(14) . ?
N1 C7 1.358(14) . ?
N2 C18 1.333(18) . ?
N2 C14 1.429(15) . ?
N3 C25 1.351(16) . ?
N3 C29 1.359(15) . ?
C1 C2 1.703(15) . ?
C1 B2 1.716(16) . ?
C1 B1 1.733(17) . ?
C1 B6 1.761(17) . ?
C1 B5 1.802(17) . ?
C2 C3 1.512(15) . ?
C2 B6 1.713(17) . ?
C2 B5 1.714(17) . ?
C2 B10 1.735(17) . ?
C2 B9 1.737(16) . ?
C3 C4 1.381(15) . ?
C4 C5 1.358(17) . ?
C5 C6 1.344(14) . ?
C6 C7 1.369(16) . ?
C8 C9 1.410(18) . ?
C8 C13 1.462(16) . ?
C9 C10 1.44(2) . ?
C10 C11 1.32(2) . ?
C11 C12 1.25(2) . ?
C12 C13 1.488(16) . ?
C13 C14 1.404(17) . ?
C14 C15 1.380(19) . ?
C15 C16 1.32(2) . ?
C16 C17 1.38(2) . ?
C17 C18 1.375(19) . ?
C19 C24 1.354(11) . ?
C19 C20 1.387(11) . ?
C20 C21 1.357(12) . ?
C21 C22 1.386(14) . ?
C22 C23 1.377(16) . ?
C23 C24 1.374(16) . ?
C24 C25 1.504(17) . ?
C25 C26 1.420(18) . ?
C26 C27 1.35(2) . ?
C27 C28 1.40(2) . ?
C28 C29 1.355(18) . ?
B1 B2 1.74(2) . ?
B1 B3 1.768(19) . ?
B1 B5 1.79(2) . ?
B1 B4 1.82(2) . ?
B2 B3 1.746(19) . ?
B2 B6 1.798(19) . ?
B2 B7 1.81(2) . ?
B3 B7 1.80(2) . ?
B3 B4 1.81(2) . ?
B3 B8 1.83(2) . ?
B4 B5 1.748(19) . ?
B4 B9 1.76(2) . ?
B4 B8 1.79(2) . ?
B5 B9 1.80(2) . ?
B6 B7 1.74(2) . ?
B6 B10 1.77(2) . ?
B7 B10 1.72(2) . ?
B7 B8 1.77(2) . ?
B8 B9 1.74(2) . ?
B8 B10 1.74(2) . ?
B9 B10 1.78(2) . ?
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
C19 Ir N3 80.2(3) . . ?
C19 Ir C8 93.5(4) . . ?
N3 Ir C8 88.6(5) . . ?
C19 Ir N2 92.1(3) . . ?
N3 Ir N2 166.2(4) . . ?
C8 Ir N2 80.4(5) . . ?
C19 Ir C1 95.7(4) . . ?
N3 Ir C1 93.2(4) . . ?
C8 Ir C1 170.9(4) . . ?
N2 Ir C1 99.0(4) . . ?
C19 Ir N1 172.5(3) . . ?
N3 Ir N1 95.1(4) . . ?
C8 Ir N1 92.3(4) . . ?
N2 Ir N1 93.6(4) . . ?
C1 Ir N1 78.6(3) . . ?
C3 N1 C7 119.4(9) . . ?
C3 N1 Ir 120.0(7) . . ?
C7 N1 Ir 120.3(7) . . ?
C18 N2 C14 118.4(11) . . ?
C18 N2 Ir 127.1(9) . . ?
C14 N2 Ir 113.8(9) . . ?
C25 N3 C29 117.2(11) . . ?
C25 N3 Ir 114.9(7) . . ?
C29 N3 Ir 127.9(8) . . ?
C2 C1 B2 107.4(9) . . ?
C2 C1 B1 106.5(8) . . ?
B2 C1 B1 60.4(8) . . ?
C2 C1 B6 59.2(7) . . ?
B2 C1 B6 62.3(7) . . ?
B1 C1 B6 110.6(9) . . ?
C2 C1 B5 58.5(6) . . ?
B2 C1 B5 109.3(9) . . ?
B1 C1 B5 60.8(7) . . ?
B6 C1 B5 108.7(9) . . ?
C2 C1 Ir 111.1(6) . . ?
B2 C1 Ir 133.6(8) . . ?
B1 C1 Ir 127.7(8) . . ?
B6 C1 Ir 119.4(8) . . ?
B5 C1 Ir 112.4(7) . . ?
C3 C2 C1 110.7(8) . . ?
C3 C2 B6 114.1(9) . . ?
C1 C2 B6 62.1(7) . . ?
C3 C2 B5 115.9(9) . . ?
C1 C2 B5 63.7(7) . . ?
B6 C2 B5 115.3(9) . . ?
C3 C2 B10 124.2(10) . . ?
C1 C2 B10 112.5(9) . . ?
B6 C2 B10 61.6(8) . . ?
B5 C2 B10 114.1(9) . . ?
C3 C2 B9 125.2(9) . . ?
C1 C2 B9 114.4(9) . . ?
B6 C2 B9 113.5(9) . . ?
B5 C2 B9 63.0(7) . . ?
B10 C2 B9 61.8(8) . . ?
N1 C3 C4 122.7(11) . . ?
N1 C3 C2 119.3(9) . . ?
C4 C3 C2 118.0(11) . . ?
C5 C4 C3 122.0(11) . . ?
C6 C5 C4 111.2(11) . . ?
C5 C6 C7 129.2(12) . . ?
N1 C7 C6 114.9(10) . . ?
C9 C8 C13 119.7(11) . . ?
C9 C8 Ir 127.4(10) . . ?
C13 C8 Ir 112.7(9) . . ?
C8 C9 C10 117.2(14) . . ?
C11 C10 C9 122.3(16) . . ?
C12 C11 C10 123.1(17) . . ?
C11 C12 C13 123.5(14) . . ?
C14 C13 C8 117.1(11) . . ?
C14 C13 C12 128.7(12) . . ?
C8 C13 C12 114.1(11) . . ?
C15 C14 C13 127.7(12) . . ?
C15 C14 N2 117.0(12) . . ?
C13 C14 N2 115.1(11) . . ?
C16 C15 C14 121.0(16) . . ?
C15 C16 C17 123.9(18) . . ?
C18 C17 C16 114.5(17) . . ?
N2 C18 C17 124.8(14) . . ?
C24 C19 C20 114.6(9) . . ?
C24 C19 Ir 116.1(7) . . ?
C20 C19 Ir 129.2(6) . . ?
C21 C20 C19 123.6(10) . . ?
C20 C21 C22 117.6(11) . . ?
C23 C22 C21 122.3(12) . . ?
C24 C23 C22 115.1(11) . . ?
C19 C24 C23 126.4(10) . . ?
C19 C24 C25 113.5(10) . . ?
C23 C24 C25 120.0(10) . . ?
N3 C25 C26 121.0(12) . . ?
N3 C25 C24 115.2(10) . . ?
C26 C25 C24 123.6(13) . . ?
C27 C26 C25 118.5(15) . . ?
C26 C27 C28 121.9(14) . . ?
C29 C28 C27 115.7(13) . . ?
C28 C29 N3 125.6(13) . . ?
C1 B1 B2 59.3(7) . . ?
C1 B1 B3 106.8(9) . . ?
B2 B1 B3 59.8(8) . . ?
C1 B1 B5 61.5(7) . . ?
B2 B1 B5 108.9(10) . . ?
B3 B1 B5 107.4(10) . . ?
C1 B1 B4 106.7(9) . . ?
B2 B1 B4 108.0(10) . . ?
B3 B1 B4 60.7(8) . . ?
B5 B1 B4 57.8(7) . . ?
C1 B2 B1 60.3(7) . . ?
C1 B2 B3 108.6(10) . . ?
B1 B2 B3 61.0(9) . . ?
C1 B2 B6 60.1(7) . . ?
B1 B2 B6 108.8(9) . . ?
B3 B2 B6 107.9(11) . . ?
C1 B2 B7 106.0(10) . . ?
B1 B2 B7 108.8(11) . . ?
B3 B2 B7 60.9(9) . . ?
B6 B2 B7 57.8(9) . . ?
B2 B3 B1 59.2(8) . . ?
B2 B3 B7 61.1(9) . . ?
B1 B3 B7 107.5(9) . . ?
B2 B3 B4 107.9(10) . . ?
B1 B3 B4 61.2(8) . . ?
B7 B3 B4 105.6(11) . . ?
B2 B3 B8 107.8(11) . . ?
B1 B3 B8 107.9(10) . . ?
B7 B3 B8 58.2(9) . . ?
B4 B3 B8 58.9(9) . . ?
B5 B4 B9 62.0(8) . . ?
B5 B4 B8 108.2(11) . . ?
B9 B4 B8 58.6(9) . . ?
B5 B4 B3 107.2(10) . . ?
B9 B4 B3 107.9(11) . . ?
B8 B4 B3 60.9(9) . . ?
B5 B4 B1 60.1(8) . . ?
B9 B4 B1 109.0(10) . . ?
B8 B4 B1 107.1(10) . . ?
B3 B4 B1 58.1(7) . . ?
C2 B5 B4 104.8(10) . . ?
C2 B5 B1 103.5(10) . . ?
B4 B5 B1 62.1(8) . . ?
C2 B5 C1 57.9(7) . . ?
B4 B5 C1 107.0(10) . . ?
B1 B5 C1 57.7(7) . . ?
C2 B5 B9 59.1(7) . . ?
B4 B5 B9 59.3(8) . . ?
B1 B5 B9 108.4(10) . . ?
C1 B5 B9 106.6(10) . . ?
C2 B6 B7 104.3(10) . . ?
C2 B6 C1 58.7(6) . . ?
B7 B6 C1 107.0(10) . . ?
C2 B6 B10 59.8(7) . . ?
B7 B6 B10 58.8(9) . . ?
C1 B6 B10 108.3(10) . . ?
C2 B6 B2 103.4(9) . . ?
B7 B6 B2 61.3(8) . . ?
C1 B6 B2 57.7(7) . . ?
B10 B6 B2 108.0(11) . . ?
B10 B7 B6 61.4(8) . . ?
B10 B7 B8 60.0(10) . . ?
B6 B7 B8 109.2(11) . . ?
B10 B7 B3 109.7(11) . . ?
B6 B7 B3 108.0(10) . . ?
B8 B7 B3 61.6(9) . . ?
B10 B7 B2 109.7(10) . . ?
B6 B7 B2 60.9(8) . . ?
B8 B7 B2 107.9(11) . . ?
B3 B7 B2 57.9(8) . . ?
B9 B8 B10 61.6(9) . . ?
B9 B8 B7 108.3(11) . . ?
B10 B8 B7 58.7(9) . . ?
B9 B8 B4 59.7(9) . . ?
B10 B8 B4 108.6(11) . . ?
B7 B8 B4 108.2(10) . . ?
B9 B8 B3 108.2(11) . . ?
B10 B8 B3 107.4(10) . . ?
B7 B8 B3 60.1(9) . . ?
B4 B8 B3 60.2(9) . . ?
B8 B9 C2 104.5(11) . . ?
B8 B9 B4 61.6(10) . . ?
C2 B9 B4 103.4(10) . . ?
B8 B9 B10 59.4(10) . . ?
C2 B9 B10 59.1(7) . . ?
B4 B9 B10 108.5(11) . . ?
B8 B9 B5 108.1(11) . . ?
C2 B9 B5 57.9(7) . . ?
B4 B9 B5 58.8(8) . . ?
B10 B9 B5 107.6(10) . . ?
B7 B10 C2 104.2(10) . . ?
B7 B10 B8 61.3(10) . . ?
C2 B10 B8 104.2(10) . . ?
B7 B10 B6 59.9(8) . . ?
C2 B10 B6 58.6(7) . . ?
B8 B10 B6 109.0(11) . . ?
B7 B10 B9 108.3(11) . . ?
C2 B10 B9 59.2(7) . . ?
B8 B10 B9 59.0(9) . . ?
B6 B10 B9 108.7(10) . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.60
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.242
_refine_diff_density_min         -1.007
_refine_diff_density_rms         0.141


data_2
_database_code_depnum_ccdc_archive 'CCDC 929088'
#TrackingRef 'web_deposit_cif_file_1_MinHyungLee_1366622560.compd 2-929088-revsn.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C29H26B10F4Ir1N3
_chemical_formula_sum            'C29 H26 B10 F4 Ir N3'
_chemical_formula_weight         792.83
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'
B B 0.0013 0.0007 '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           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                   36.952(3)
_cell_length_b                   10.8814(8)
_cell_length_c                   15.9920(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.927(3)
_cell_angle_gamma                90.00
_cell_volume                     6082.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6325
_cell_measurement_theta_min      1.17
_cell_measurement_theta_max      26.55
_exptl_crystal_description       platy
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3072
_exptl_absorpt_coefficient_mu    4.443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
?
;
_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42593
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.17
_diffrn_reflns_theta_max         26.55
_reflns_number_total             6325
_reflns_number_gt                4927
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'Bruker APEX II'
_computing_cell_refinement       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ORTEP3
_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. Due to relatively large thermal
motions, ISOR commands were applied to the atoms C1 and C2.
;
_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^)+(0.1185P)^2^+183.7684P] 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         6325
_refine_ls_number_parameters     424
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.2022
_refine_ls_wR_factor_gt          0.1810
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
Ir Ir 0.890709(11) 0.21369(3) 0.00030(3) 0.02678(17) Uani 1 1 d . . .
N1 N 0.8789(3) 0.2163(7) 0.1261(6) 0.0304(19) Uani 1 1 d . . .
N2 N 0.9428(3) 0.3006(9) 0.0570(7) 0.036(2) Uani 1 1 d . . .
N3 N 0.8466(2) 0.1005(9) -0.0638(7) 0.036(2) Uani 1 1 d . . .
F1 F 0.9352(3) -0.2665(7) 0.0192(8) 0.076(3) Uani 1 1 d . . .
F2 F 1.0255(3) 0.0218(9) 0.1749(8) 0.098(4) Uani 1 1 d . . .
F3 F 0.9497(3) 0.3341(11) -0.2573(6) 0.081(3) Uani 1 1 d . . .
F4 F 0.8357(3) 0.1124(10) -0.3389(5) 0.079(3) Uani 1 1 d . . .
C1 C 0.8509(3) 0.3670(9) -0.0198(6) 0.026(2) Uani 1 1 d U . .
C2 C 0.8357(3) 0.3870(10) 0.0667(7) 0.033(2) Uani 1 1 d U . .
C3 C 0.8542(3) 0.3007(10) 0.1409(8) 0.033(2) Uani 1 1 d . . .
C4 C 0.8471(4) 0.3063(13) 0.2195(10) 0.050(3) Uani 1 1 d . . .
H7 H 0.8296 0.3633 0.2265 0.060 Uiso 1 1 calc R . .
C5 C 0.8656(5) 0.2289(13) 0.2890(9) 0.051(3) Uani 1 1 d . . .
H6 H 0.8614 0.2345 0.3432 0.062 Uiso 1 1 calc R . .
C6 C 0.8902(4) 0.1433(12) 0.2745(8) 0.044(3) Uani 1 1 d . . .
H5 H 0.9027 0.0881 0.3189 0.053 Uiso 1 1 calc R . .
C7 C 0.8964(3) 0.1396(11) 0.1946(7) 0.036(2) Uani 1 1 d . . .
H4 H 0.9135 0.0815 0.1867 0.043 Uiso 1 1 calc R . .
C8 C 0.9266(3) 0.0666(10) 0.0328(6) 0.030(2) Uani 1 1 d . . .
C9 C 0.9175(3) -0.0574(10) 0.0115(7) 0.033(2) Uani 1 1 d . . .
H15 H 0.8931 -0.0794 -0.0241 0.039 Uiso 1 1 calc R . .
C10 C 0.9451(4) -0.1463(12) 0.0437(10) 0.051(3) Uani 1 1 d . . .
C11 C 0.9804(4) -0.1230(13) 0.0981(12) 0.062(4) Uani 1 1 d . . .
H17 H 0.9977 -0.1861 0.1210 0.075 Uiso 1 1 calc R . .
C12 C 0.9900(4) -0.0032(14) 0.1190(10) 0.056(4) Uani 1 1 d . . .
C13 C 0.9646(3) 0.0937(11) 0.0864(9) 0.043(3) Uani 1 1 d . . .
C14 C 0.9731(3) 0.2267(11) 0.0985(9) 0.042(3) Uani 1 1 d . . .
C15 C 1.0093(5) 0.2771(14) 0.1432(13) 0.071(5) Uani 1 1 d . . .
H11 H 1.0295 0.2258 0.1729 0.085 Uiso 1 1 calc R . .
C16 C 1.0147(5) 0.3987(16) 0.1431(14) 0.079(6) Uani 1 1 d . . .
H10 H 1.0383 0.4320 0.1750 0.095 Uiso 1 1 calc R . .
C17 C 0.9852(4) 0.4750(14) 0.0957(11) 0.060(4) Uani 1 1 d . . .
H9 H 0.9891 0.5592 0.0927 0.072 Uiso 1 1 calc R . .
C18 C 0.9506(3) 0.4237(10) 0.0536(9) 0.039(3) Uani 1 1 d . . .
H8 H 0.9309 0.4748 0.0206 0.047 Uiso 1 1 calc R . .
C19 C 0.8952(3) 0.2217(9) -0.1209(7) 0.031(2) Uani 1 1 d . . .
C20 C 0.9231(4) 0.2803(11) -0.1469(9) 0.042(3) Uani 1 1 d . . .
H26 H 0.9430 0.3210 -0.1051 0.051 Uiso 1 1 calc R . .
C21 C 0.9216(5) 0.2789(13) -0.2337(10) 0.054(4) Uani 1 1 d . . .
C22 C 0.8927(5) 0.2219(14) -0.2996(10) 0.058(4) Uani 1 1 d . . .
H28 H 0.8923 0.2210 -0.3580 0.069 Uiso 1 1 calc R . .
C23 C 0.8647(4) 0.1669(13) -0.2739(9) 0.051(3) Uani 1 1 d . . .
C24 C 0.8645(3) 0.1631(11) -0.1873(7) 0.036(2) Uani 1 1 d . . .
C25 C 0.8379(3) 0.0947(11) -0.1543(8) 0.038(3) Uani 1 1 d . . .
C26 C 0.8076(4) 0.0220(15) -0.2033(10) 0.059(4) Uani 1 1 d . . .
H22 H 0.8006 0.0215 -0.2646 0.071 Uiso 1 1 calc R . .
C27 C 0.7879(4) -0.0490(15) -0.1619(11) 0.063(4) Uani 1 1 d . . .
H21 H 0.7673 -0.0966 -0.1951 0.076 Uiso 1 1 calc R . .
C28 C 0.7987(4) -0.0496(13) -0.0704(10) 0.052(3) Uani 1 1 d . . .
H20 H 0.7870 -0.1016 -0.0408 0.063 Uiso 1 1 calc R . .
C29 C 0.8272(3) 0.0290(10) -0.0253(8) 0.036(2) Uani 1 1 d . . .
H19 H 0.8334 0.0329 0.0358 0.044 Uiso 1 1 calc R . .
B1 B 0.8138(4) 0.4047(14) -0.1141(10) 0.042(3) Uani 1 1 d . . .
H1 H 0.8099 0.3621 -0.1788 0.050 Uiso 1 1 calc R . .
B2 B 0.8512(4) 0.5095(13) -0.0665(10) 0.042(3) Uani 1 1 d . . .
H2 H 0.8720 0.5333 -0.1001 0.051 Uiso 1 1 calc R . .
B3 B 0.8034(5) 0.5616(14) -0.1036(11) 0.049(4) Uani 1 1 d . . .
H3 H 0.7925 0.6204 -0.1624 0.059 Uiso 1 1 calc R . .
B4 B 0.7741(5) 0.4448(14) -0.0783(11) 0.050(4) Uani 1 1 d . . .
H4A H 0.7443 0.4278 -0.1192 0.060 Uiso 1 1 calc R . .
B5 B 0.8047(4) 0.3239(13) -0.0276(10) 0.040(3) Uani 1 1 d . . .
H5A H 0.7951 0.2277 -0.0350 0.048 Uiso 1 1 calc R . .
B6 B 0.8659(4) 0.4972(11) 0.0498(9) 0.035(3) Uani 1 1 d . . .
H6A H 0.8956 0.5126 0.0924 0.042 Uiso 1 1 calc R . .
B7 B 0.8350(4) 0.6246(13) -0.0035(10) 0.046(3) Uani 1 1 d . . .
H7A H 0.8443 0.7212 0.0032 0.055 Uiso 1 1 calc R . .
B8 B 0.7880(5) 0.5791(15) -0.0103(12) 0.052(4) Uani 1 1 d . . .
H8A H 0.7669 0.6494 -0.0077 0.063 Uiso 1 1 calc R . .
B9 B 0.7889(4) 0.4317(13) 0.0377(10) 0.042(3) Uani 1 1 d . . .
H9A H 0.7691 0.4051 0.0731 0.051 Uiso 1 1 calc R . .
B10 B 0.8257(5) 0.5375(13) 0.0835(10) 0.046(3) Uani 1 1 d . . .
H10A H 0.8296 0.5785 0.1488 0.055 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
Ir 0.0284(3) 0.0237(2) 0.0280(2) 0.00088(15) 0.00890(17) 0.00237(15)
N1 0.034(5) 0.023(4) 0.032(5) 0.000(3) 0.009(4) 0.001(3)
N2 0.034(5) 0.037(5) 0.038(5) -0.007(4) 0.014(4) -0.005(4)
N3 0.026(5) 0.030(5) 0.050(6) -0.004(4) 0.010(4) 0.001(4)
F1 0.073(6) 0.021(4) 0.128(9) 0.003(4) 0.024(6) 0.009(4)
F2 0.053(5) 0.062(6) 0.136(10) 0.007(6) -0.029(6) 0.008(5)
F3 0.087(7) 0.106(8) 0.066(6) 0.011(6) 0.048(5) -0.014(6)
F4 0.094(7) 0.096(8) 0.038(4) -0.015(5) 0.010(4) -0.015(6)
C1 0.024(3) 0.027(3) 0.027(3) 0.0003(18) 0.0084(18) 0.0018(18)
C2 0.033(3) 0.033(3) 0.033(3) -0.0010(19) 0.0116(19) 0.0022(19)
C3 0.033(6) 0.030(5) 0.037(6) 0.001(4) 0.012(5) 0.000(4)
C4 0.056(8) 0.050(8) 0.048(8) -0.002(6) 0.024(6) 0.013(6)
C5 0.069(9) 0.050(8) 0.038(7) 0.004(6) 0.021(6) 0.005(7)
C6 0.051(7) 0.041(7) 0.036(6) 0.002(5) 0.007(5) 0.007(6)
C7 0.039(6) 0.033(6) 0.035(6) 0.001(5) 0.009(5) 0.003(5)
C8 0.046(6) 0.029(5) 0.020(5) 0.002(4) 0.017(4) 0.006(5)
C9 0.036(6) 0.027(5) 0.032(5) -0.001(4) 0.007(4) -0.002(4)
C10 0.042(7) 0.031(6) 0.078(10) 0.002(6) 0.019(7) 0.012(5)
C11 0.044(8) 0.036(7) 0.100(12) 0.011(7) 0.013(8) 0.020(6)
C12 0.028(6) 0.049(8) 0.073(10) 0.006(7) -0.007(6) 0.009(6)
C13 0.040(7) 0.033(6) 0.057(8) 0.007(6) 0.018(6) 0.001(5)
C14 0.035(6) 0.032(6) 0.053(7) 0.007(5) 0.006(5) 0.005(5)
C15 0.046(8) 0.052(9) 0.095(13) -0.005(8) -0.006(8) -0.004(7)
C16 0.052(9) 0.050(9) 0.115(15) -0.012(9) -0.001(9) -0.005(7)
C17 0.046(8) 0.038(7) 0.092(12) -0.005(7) 0.017(7) -0.002(6)
C18 0.038(6) 0.018(5) 0.061(8) -0.007(5) 0.014(5) 0.001(4)
C19 0.036(6) 0.028(5) 0.029(5) 0.006(4) 0.012(4) 0.006(4)
C20 0.051(7) 0.039(7) 0.040(7) 0.003(5) 0.020(6) 0.008(5)
C21 0.061(9) 0.057(9) 0.053(8) 0.013(7) 0.031(7) 0.009(7)
C22 0.082(11) 0.061(10) 0.037(7) -0.002(6) 0.028(7) 0.013(8)
C23 0.064(9) 0.047(7) 0.039(7) -0.006(6) 0.011(6) 0.000(6)
C24 0.041(6) 0.032(6) 0.034(6) 0.002(5) 0.010(5) 0.005(5)
C25 0.039(6) 0.037(6) 0.038(6) -0.005(5) 0.010(5) 0.005(5)
C26 0.058(9) 0.064(9) 0.048(8) -0.024(7) 0.008(7) -0.017(7)
C27 0.049(8) 0.058(9) 0.077(11) -0.027(8) 0.014(7) -0.015(7)
C28 0.043(7) 0.044(7) 0.074(10) -0.001(7) 0.025(7) -0.004(6)
C29 0.036(6) 0.033(6) 0.042(6) 0.002(5) 0.016(5) 0.003(5)
B1 0.038(7) 0.042(7) 0.041(7) 0.010(6) 0.006(6) 0.010(6)
B2 0.054(8) 0.033(7) 0.044(8) 0.011(6) 0.022(7) 0.009(6)
B3 0.056(9) 0.042(8) 0.053(9) 0.018(7) 0.024(7) 0.021(7)
B4 0.048(8) 0.038(8) 0.061(10) 0.017(7) 0.015(7) 0.011(6)
B5 0.032(7) 0.034(7) 0.050(8) 0.005(6) 0.010(6) 0.002(5)
B6 0.044(7) 0.024(6) 0.040(7) -0.006(5) 0.018(6) 0.003(5)
B7 0.059(9) 0.028(6) 0.059(9) 0.019(6) 0.029(7) 0.012(6)
B8 0.053(9) 0.045(8) 0.068(10) 0.009(8) 0.031(8) 0.014(7)
B9 0.034(7) 0.034(7) 0.061(9) 0.008(6) 0.019(6) 0.011(6)
B10 0.064(9) 0.033(7) 0.049(8) 0.003(6) 0.029(7) 0.008(6)
_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 C19 2.000(11) . ?
Ir N3 2.035(9) . ?
Ir C8 2.036(11) . ?
Ir N2 2.070(9) . ?
Ir C1 2.178(10) . ?
Ir N1 2.191(9) . ?
N1 C7 1.363(14) . ?
N1 C3 1.369(14) . ?
N2 C14 1.363(15) . ?
N2 C18 1.375(14) . ?
N3 C29 1.336(15) . ?
N3 C25 1.379(15) . ?
F1 C10 1.380(16) . ?
F2 C12 1.354(15) . ?
F3 C21 1.356(17) . ?
F4 C23 1.363(16) . ?
C1 C2 1.667(14) . ?
C1 B2 1.723(17) . ?
C1 B1 1.726(16) . ?
C1 B5 1.735(16) . ?
C1 B6 1.777(16) . ?
C2 C3 1.492(15) . ?
C2 B9 1.709(16) . ?
C2 B5 1.715(18) . ?
C2 B6 1.719(17) . ?
C2 B10 1.720(18) . ?
C3 C4 1.366(18) . ?
C4 C5 1.38(2) . ?
C5 C6 1.374(19) . ?
C6 C7 1.369(17) . ?
C8 C9 1.406(15) . ?
C8 C13 1.416(17) . ?
C9 C10 1.378(16) . ?
C10 C11 1.34(2) . ?
C11 C12 1.36(2) . ?
C12 C13 1.396(18) . ?
C13 C14 1.481(17) . ?
C14 C15 1.407(19) . ?
C15 C16 1.34(2) . ?
C16 C17 1.38(2) . ?
C17 C18 1.359(18) . ?
C19 C20 1.386(17) . ?
C19 C24 1.427(16) . ?
C20 C21 1.37(2) . ?
C21 C22 1.38(2) . ?
C22 C23 1.37(2) . ?
C23 C24 1.388(17) . ?
C24 C25 1.461(17) . ?
C25 C26 1.387(17) . ?
C26 C27 1.37(2) . ?
C27 C28 1.39(2) . ?
C28 C29 1.367(18) . ?
B1 B5 1.76(2) . ?
B1 B2 1.76(2) . ?
B1 B3 1.77(2) . ?
B1 B4 1.79(2) . ?
B2 B3 1.77(2) . ?
B2 B6 1.767(19) . ?
B2 B7 1.83(2) . ?
B3 B8 1.77(2) . ?
B3 B7 1.78(2) . ?
B3 B4 1.80(2) . ?
B4 B5 1.752(19) . ?
B4 B9 1.76(2) . ?
B4 B8 1.80(2) . ?
B5 B9 1.79(2) . ?
B6 B10 1.792(19) . ?
B6 B7 1.823(18) . ?
B7 B8 1.78(2) . ?
B7 B10 1.81(2) . ?
B8 B10 1.74(2) . ?
B8 B9 1.77(2) . ?
B9 B10 1.75(2) . ?
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
C19 Ir N3 80.9(4) . . ?
C19 Ir C8 91.7(4) . . ?
N3 Ir C8 90.1(4) . . ?
C19 Ir N2 92.7(4) . . ?
N3 Ir N2 167.4(4) . . ?
C8 Ir N2 79.1(4) . . ?
C19 Ir C1 95.0(4) . . ?
N3 Ir C1 89.8(4) . . ?
C8 Ir C1 173.2(4) . . ?
N2 Ir C1 101.7(4) . . ?
C19 Ir N1 172.9(4) . . ?
N3 Ir N1 96.0(4) . . ?
C8 Ir N1 94.8(3) . . ?
N2 Ir N1 91.4(4) . . ?
C1 Ir N1 78.5(3) . . ?
C7 N1 C3 116.2(10) . . ?
C7 N1 Ir 123.2(7) . . ?
C3 N1 Ir 120.6(7) . . ?
C14 N2 C18 116.4(10) . . ?
C14 N2 Ir 116.3(8) . . ?
C18 N2 Ir 127.2(8) . . ?
C29 N3 C25 118.7(10) . . ?
C29 N3 Ir 125.7(8) . . ?
C25 N3 Ir 115.6(8) . . ?
C2 C1 B2 107.1(8) . . ?
C2 C1 B1 108.0(8) . . ?
B2 C1 B1 61.5(8) . . ?
C2 C1 B5 60.5(7) . . ?
B2 C1 B5 110.9(9) . . ?
B1 C1 B5 61.1(8) . . ?
C2 C1 B6 59.8(6) . . ?
B2 C1 B6 60.6(7) . . ?
B1 C1 B6 110.9(9) . . ?
B5 C1 B6 111.2(8) . . ?
C2 C1 Ir 111.7(6) . . ?
B2 C1 Ir 130.8(7) . . ?
B1 C1 Ir 128.2(7) . . ?
B5 C1 Ir 113.9(7) . . ?
B6 C1 Ir 117.4(6) . . ?
C3 C2 C1 112.7(9) . . ?
C3 C2 B9 123.9(10) . . ?
C1 C2 B9 113.2(9) . . ?
C3 C2 B5 116.8(9) . . ?
C1 C2 B5 61.7(7) . . ?
B9 C2 B5 63.0(8) . . ?
C3 C2 B6 114.2(9) . . ?
C1 C2 B6 63.3(7) . . ?
B9 C2 B6 114.2(9) . . ?
B5 C2 B6 115.1(9) . . ?
C3 C2 B10 122.8(10) . . ?
C1 C2 B10 113.6(9) . . ?
B9 C2 B10 61.4(8) . . ?
B5 C2 B10 113.7(9) . . ?
B6 C2 B10 62.8(7) . . ?
C4 C3 N1 121.8(11) . . ?
C4 C3 C2 121.8(11) . . ?
N1 C3 C2 116.4(10) . . ?
C3 C4 C5 121.3(13) . . ?
C6 C5 C4 117.2(13) . . ?
C7 C6 C5 119.9(12) . . ?
N1 C7 C6 123.6(11) . . ?
C9 C8 C13 117.2(10) . . ?
C9 C8 Ir 127.5(8) . . ?
C13 C8 Ir 115.2(8) . . ?
C10 C9 C8 119.6(11) . . ?
C11 C10 C9 123.9(12) . . ?
C11 C10 F1 118.5(11) . . ?
C9 C10 F1 117.6(11) . . ?
C10 C11 C12 117.6(12) . . ?
F2 C12 C11 118.3(12) . . ?
F2 C12 C13 119.1(13) . . ?
C11 C12 C13 122.6(12) . . ?
C12 C13 C8 118.9(11) . . ?
C12 C13 C14 126.9(12) . . ?
C8 C13 C14 114.1(10) . . ?
N2 C14 C15 120.8(12) . . ?
N2 C14 C13 114.0(11) . . ?
C15 C14 C13 125.1(12) . . ?
C16 C15 C14 120.2(15) . . ?
C15 C16 C17 120.2(15) . . ?
C18 C17 C16 118.2(14) . . ?
C17 C18 N2 123.8(12) . . ?
C20 C19 C24 118.1(11) . . ?
C20 C19 Ir 127.8(9) . . ?
C24 C19 Ir 114.0(8) . . ?
C21 C20 C19 120.6(13) . . ?
F3 C21 C20 119.6(14) . . ?
F3 C21 C22 117.4(13) . . ?
C20 C21 C22 123.0(14) . . ?
C23 C22 C21 116.2(13) . . ?
F4 C23 C22 116.5(13) . . ?
F4 C23 C24 119.3(13) . . ?
C22 C23 C24 124.2(13) . . ?
C23 C24 C19 118.0(11) . . ?
C23 C24 C25 126.7(11) . . ?
C19 C24 C25 115.0(10) . . ?
N3 C25 C26 119.3(12) . . ?
N3 C25 C24 113.7(10) . . ?
C26 C25 C24 126.9(12) . . ?
C27 C26 C25 120.5(14) . . ?
C26 C27 C28 119.7(13) . . ?
C29 C28 C27 117.6(13) . . ?
N3 C29 C28 123.9(12) . . ?
C1 B1 B5 59.7(7) . . ?
C1 B1 B2 59.2(7) . . ?
B5 B1 B2 107.9(10) . . ?
C1 B1 B3 106.4(10) . . ?
B5 B1 B3 107.7(11) . . ?
B2 B1 B3 59.9(9) . . ?
C1 B1 B4 106.2(10) . . ?
B5 B1 B4 59.1(8) . . ?
B2 B1 B4 108.3(11) . . ?
B3 B1 B4 60.6(9) . . ?
C1 B2 B1 59.3(7) . . ?
C1 B2 B3 106.7(10) . . ?
B1 B2 B3 60.2(9) . . ?
C1 B2 B6 61.2(7) . . ?
B1 B2 B6 109.6(10) . . ?
B3 B2 B6 108.1(10) . . ?
C1 B2 B7 109.1(9) . . ?
B1 B2 B7 109.2(10) . . ?
B3 B2 B7 59.5(9) . . ?
B6 B2 B7 60.9(8) . . ?
B2 B3 B1 59.8(8) . . ?
B2 B3 B8 108.2(11) . . ?
B1 B3 B8 108.8(11) . . ?
B2 B3 B7 62.0(9) . . ?
B1 B3 B7 110.9(10) . . ?
B8 B3 B7 59.9(9) . . ?
B2 B3 B4 107.9(10) . . ?
B1 B3 B4 60.3(9) . . ?
B8 B3 B4 60.3(9) . . ?
B7 B3 B4 109.7(11) . . ?
B5 B4 B9 61.2(8) . . ?
B5 B4 B1 59.5(8) . . ?
B9 B4 B1 108.0(10) . . ?
B5 B4 B8 108.4(11) . . ?
B9 B4 B8 59.8(9) . . ?
B1 B4 B8 106.8(11) . . ?
B5 B4 B3 106.8(10) . . ?
B9 B4 B3 106.8(12) . . ?
B1 B4 B3 59.1(8) . . ?
B8 B4 B3 59.1(9) . . ?
C2 B5 C1 57.8(6) . . ?
C2 B5 B4 104.7(10) . . ?
C1 B5 B4 107.6(10) . . ?
C2 B5 B1 104.4(10) . . ?
C1 B5 B1 59.2(7) . . ?
B4 B5 B1 61.4(8) . . ?
C2 B5 B9 58.4(7) . . ?
C1 B5 B9 106.3(9) . . ?
B4 B5 B9 59.7(9) . . ?
B1 B5 B9 108.2(10) . . ?
C2 B6 B2 103.0(9) . . ?
C2 B6 C1 56.9(6) . . ?
B2 B6 C1 58.2(7) . . ?
C2 B6 B10 58.6(7) . . ?
B2 B6 B10 107.3(10) . . ?
C1 B6 B10 105.2(9) . . ?
C2 B6 B7 105.3(9) . . ?
B2 B6 B7 61.2(8) . . ?
C1 B6 B7 107.0(9) . . ?
B10 B6 B7 60.0(8) . . ?
B8 B7 B3 59.7(9) . . ?
B8 B7 B10 58.3(9) . . ?
B3 B7 B10 104.9(11) . . ?
B8 B7 B6 105.6(10) . . ?
B3 B7 B6 104.8(10) . . ?
B10 B7 B6 59.2(7) . . ?
B8 B7 B2 105.4(11) . . ?
B3 B7 B2 58.5(8) . . ?
B10 B7 B2 104.1(9) . . ?
B6 B7 B2 57.9(7) . . ?
B10 B8 B9 59.7(9) . . ?
B10 B8 B3 108.1(10) . . ?
B9 B8 B3 107.4(11) . . ?
B10 B8 B7 61.7(9) . . ?
B9 B8 B7 110.1(10) . . ?
B3 B8 B7 60.3(9) . . ?
B10 B8 B4 107.6(11) . . ?
B9 B8 B4 59.1(9) . . ?
B3 B8 B4 60.6(9) . . ?
B7 B8 B4 110.2(11) . . ?
C2 B9 B10 59.6(8) . . ?
C2 B9 B4 104.5(10) . . ?
B10 B9 B4 108.8(11) . . ?
C2 B9 B8 104.6(10) . . ?
B10 B9 B8 59.3(9) . . ?
B4 B9 B8 61.0(9) . . ?
C2 B9 B5 58.7(7) . . ?
B10 B9 B5 108.7(10) . . ?
B4 B9 B5 59.1(8) . . ?
B8 B9 B5 107.8(10) . . ?
C2 B10 B8 105.4(11) . . ?
C2 B10 B9 59.0(7) . . ?
B8 B10 B9 61.0(9) . . ?
C2 B10 B6 58.6(7) . . ?
B8 B10 B6 108.3(10) . . ?
B9 B10 B6 108.6(10) . . ?
C2 B10 B7 106.0(10) . . ?
B8 B10 B7 60.0(9) . . ?
B9 B10 B7 109.7(11) . . ?
B6 B10 B7 60.9(8) . . ?
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.55
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.265
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.279