# Electronic Supplementary Material (ESI) for RSC Advances
# 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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#  fide research purposes only. It may contain copyright material 
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data_a
_database_code_depnum_ccdc_archive 'CCDC 892981'
#TrackingRef 'A.CIF'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 B Cl2 F2 Ir N3 O3'
_chemical_formula_weight         771.40
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'
O O 0.0106 0.0060 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?
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                   12.522(3)
_cell_length_b                   22.397(5)
_cell_length_c                   9.999(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2804.3(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    5.002
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.4004
_exptl_absorpt_correction_T_max  0.4500
_exptl_absorpt_process_details   ?
_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26210
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.18
_diffrn_reflns_theta_max         27.48
_reflns_number_total             6371
_reflns_number_gt                5640
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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^)+(0.0328P)^2^+1.4289P] 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    mixed
_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   -0.011(9)
_refine_ls_number_reflns         6371
_refine_ls_number_parameters     371
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002
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
B1 B 0.4302(7) 0.5256(4) 0.6086(10) 0.068(2) Uani 1 1 d . . .
C1 C -0.0078(5) 0.4408(3) 0.6159(6) 0.0461(13) Uani 1 1 d . . .
H1 H 0.0492 0.4355 0.6743 0.055 Uiso 1 1 calc R . .
C2 C -0.1002(5) 0.4662(3) 0.6639(7) 0.0525(15) Uani 1 1 d . . .
H2 H -0.1050 0.4785 0.7525 0.063 Uiso 1 1 calc R . .
C3 C -0.1848(5) 0.4730(3) 0.5790(8) 0.0605(19) Uani 1 1 d . . .
H3 H -0.2486 0.4891 0.6103 0.073 Uiso 1 1 calc R . .
C4 C -0.1757(5) 0.4561(3) 0.4470(7) 0.057(2) Uani 1 1 d . . .
H4 H -0.2324 0.4607 0.3879 0.069 Uiso 1 1 calc R . .
C5 C -0.0793(4) 0.43190(18) 0.4048(11) 0.0418(11) Uani 1 1 d . . .
C6 C -0.0562(5) 0.4139(2) 0.2644(6) 0.0416(12) Uani 1 1 d . . .
C7 C -0.1268(5) 0.4230(3) 0.1579(7) 0.0501(15) Uani 1 1 d . . .
H7 H -0.1938 0.4395 0.1732 0.060 Uiso 1 1 calc R . .
C8 C -0.0963(6) 0.4071(3) 0.0295(7) 0.0617(18) Uani 1 1 d . . .
H8 H -0.1428 0.4133 -0.0417 0.074 Uiso 1 1 calc R . .
C9 C 0.0019(6) 0.3824(3) 0.0073(7) 0.0570(17) Uani 1 1 d . . .
H9 H 0.0220 0.3725 -0.0794 0.068 Uiso 1 1 calc R . .
C10 C 0.0728(5) 0.3717(2) 0.1137(6) 0.0463(14) Uani 1 1 d . . .
H10 H 0.1385 0.3540 0.0961 0.056 Uiso 1 1 calc R . .
C11 C 0.0468(4) 0.3869(2) 0.2446(6) 0.0359(11) Uani 1 1 d . . .
C12 C 0.0730(4) 0.2981(2) 0.4437(5) 0.0362(13) Uani 1 1 d . . .
C13 C -0.0192(5) 0.2829(3) 0.5182(7) 0.0511(15) Uani 1 1 d . . .
H13 H -0.0626 0.3128 0.5529 0.061 Uiso 1 1 calc R . .
C14 C -0.0448(6) 0.2232(4) 0.5394(9) 0.078(2) Uani 1 1 d . . .
H14 H -0.1065 0.2137 0.5865 0.093 Uiso 1 1 calc R . .
C15 C 0.0181(7) 0.1784(3) 0.4929(9) 0.074(2) Uani 1 1 d . . .
H15 H 0.0010 0.1389 0.5117 0.088 Uiso 1 1 calc R . .
C16 C 0.1059(5) 0.1915(2) 0.4189(14) 0.0625(17) Uani 1 1 d . . .
H16 H 0.1480 0.1606 0.3861 0.075 Uiso 1 1 calc R . .
C17 C 0.1345(4) 0.2513(2) 0.3909(8) 0.0411(16) Uani 1 1 d . . .
C18 C 0.2271(4) 0.2683(2) 0.3167(6) 0.0413(12) Uani 1 1 d . . .
C19 C 0.2951(6) 0.2311(3) 0.2449(8) 0.0613(18) Uani 1 1 d . . .
H19 H 0.2830 0.1902 0.2440 0.074 Uiso 1 1 calc R . .
C20 C 0.3809(5) 0.2546(4) 0.1744(9) 0.071(2) Uani 1 1 d . . .
H20 H 0.4261 0.2295 0.1265 0.085 Uiso 1 1 calc R . .
C21 C 0.3982(5) 0.3138(4) 0.1757(7) 0.0619(18) Uani 1 1 d . . .
H21 H 0.4556 0.3298 0.1290 0.074 Uiso 1 1 calc R . .
C22 C 0.3300(4) 0.3511(3) 0.2471(6) 0.0450(13) Uani 1 1 d . . .
H22 H 0.3424 0.3920 0.2473 0.054 Uiso 1 1 calc R . .
C23 C 0.2189(4) 0.3454(3) 0.6974(6) 0.0423(13) Uani 1 1 d . . .
H23 H 0.1751 0.3119 0.6921 0.051 Uiso 1 1 calc R . .
C24 C 0.2767(5) 0.3551(3) 0.8138(6) 0.0510(15) Uani 1 1 d . . .
H24 H 0.2702 0.3286 0.8850 0.061 Uiso 1 1 calc R . .
C25 C 0.3430(5) 0.4032(4) 0.8243(7) 0.0594(17) Uani 1 1 d . . .
H25 H 0.3818 0.4100 0.9022 0.071 Uiso 1 1 calc R . .
C26 C 0.3514(5) 0.4419(3) 0.7165(6) 0.0492(15) Uani 1 1 d . . .
C27 C 0.2886(4) 0.4304(2) 0.6032(5) 0.0345(11) Uani 1 1 d . . .
C28 C 0.2915(4) 0.4708(2) 0.4887(6) 0.0384(12) Uani 1 1 d . . .
C29 C 0.6490(9) 0.3346(7) 0.8437(17) 0.152(6) Uani 1 1 d . . .
H29A H 0.6635 0.3625 0.9158 0.182 Uiso 1 1 calc R . .
H29B H 0.6031 0.3547 0.7799 0.182 Uiso 1 1 calc R . .
Cl1 Cl 0.7674(3) 0.31757(15) 0.7661(4) 0.1495(16) Uani 1 1 d . . .
Cl2 Cl 0.5830(3) 0.27606(14) 0.9064(6) 0.1564(15) Uani 1 1 d . . .
F1 F 0.4144(7) 0.5844(3) 0.6454(8) 0.150(3) Uani 1 1 d U . .
F2 F 0.5298(5) 0.5225(4) 0.5650(7) 0.141(2) Uani 1 1 d U . .
Ir1 Ir 0.133324(10) 0.379011(6) 0.41115(6) 0.03039(6) Uani 1 1 d . . .
N1 N 0.0033(3) 0.42343(19) 0.4884(5) 0.0362(9) Uani 1 1 d . . .
N2 N 0.2459(3) 0.3290(2) 0.3162(5) 0.0374(10) Uani 1 1 d . . .
N3 N 0.2237(3) 0.38202(17) 0.5938(5) 0.0345(9) Uani 1 1 d . . .
O1 O 0.2305(3) 0.46269(15) 0.3923(5) 0.0377(9) Uani 1 1 d . . .
O2 O 0.3555(3) 0.5152(2) 0.4924(5) 0.0552(11) Uani 1 1 d . . .
O3 O 0.4121(5) 0.4905(3) 0.7204(5) 0.0850(19) 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
B1 0.058(5) 0.072(5) 0.072(6) 0.004(4) -0.005(4) -0.036(4)
C1 0.046(3) 0.049(3) 0.043(4) -0.002(3) 0.005(3) 0.001(3)
C2 0.057(4) 0.047(4) 0.053(4) -0.007(3) 0.018(3) 0.009(3)
C3 0.057(4) 0.051(4) 0.074(5) 0.001(3) 0.027(4) 0.020(3)
C4 0.044(3) 0.056(3) 0.072(7) 0.007(3) -0.001(3) 0.015(3)
C5 0.042(2) 0.033(2) 0.051(3) 0.004(4) 0.009(5) 0.0026(17)
C6 0.045(3) 0.036(3) 0.044(3) 0.004(2) -0.005(3) 0.001(2)
C7 0.047(3) 0.046(3) 0.058(4) 0.012(3) -0.012(3) 0.003(3)
C8 0.080(5) 0.059(4) 0.046(4) 0.008(3) -0.028(4) -0.007(4)
C9 0.073(5) 0.063(4) 0.035(3) -0.006(3) 0.000(3) -0.005(3)
C10 0.056(4) 0.046(3) 0.037(3) 0.001(2) -0.004(3) 0.002(3)
C11 0.032(3) 0.039(3) 0.037(3) 0.002(2) -0.003(2) -0.006(2)
C12 0.033(2) 0.041(2) 0.035(4) 0.0033(19) -0.0058(18) -0.005(2)
C13 0.046(3) 0.054(3) 0.053(4) 0.000(3) 0.007(3) -0.016(3)
C14 0.071(5) 0.088(6) 0.074(6) 0.021(4) 0.004(4) -0.041(4)
C15 0.099(6) 0.043(4) 0.079(6) 0.005(4) -0.001(5) -0.021(4)
C16 0.080(4) 0.037(2) 0.071(5) 0.007(6) -0.010(6) -0.010(2)
C17 0.059(3) 0.037(2) 0.027(5) -0.002(2) -0.005(2) -0.002(2)
C18 0.046(3) 0.037(3) 0.041(3) -0.001(2) -0.005(2) 0.007(2)
C19 0.078(5) 0.043(3) 0.063(5) -0.009(3) 0.007(4) 0.015(3)
C20 0.064(5) 0.079(6) 0.069(5) -0.011(4) 0.013(3) 0.034(4)
C21 0.043(3) 0.084(5) 0.059(5) -0.010(4) 0.019(3) 0.003(3)
C22 0.035(3) 0.054(3) 0.046(4) -0.007(3) 0.007(2) 0.000(3)
C23 0.042(3) 0.044(3) 0.041(3) 0.005(2) 0.002(2) 0.004(2)
C24 0.062(4) 0.059(4) 0.032(3) 0.009(3) -0.003(3) 0.001(3)
C25 0.057(4) 0.078(5) 0.043(4) 0.003(3) -0.009(3) -0.009(4)
C26 0.052(3) 0.061(4) 0.035(3) -0.006(3) -0.005(3) -0.015(3)
C27 0.031(2) 0.041(3) 0.032(3) -0.002(2) 0.001(2) 0.002(2)
C28 0.034(3) 0.036(3) 0.045(3) 0.001(2) -0.003(2) -0.001(2)
C29 0.153(11) 0.109(9) 0.194(19) -0.047(10) 0.009(10) 0.004(8)
Cl1 0.148(3) 0.135(3) 0.166(4) -0.065(2) 0.070(3) -0.062(2)
Cl2 0.176(3) 0.126(2) 0.167(3) -0.036(3) 0.103(3) -0.022(2)
F1 0.181(4) 0.123(4) 0.145(5) -0.018(4) -0.058(4) -0.039(4)
F2 0.091(3) 0.224(5) 0.108(4) 0.042(4) -0.003(3) -0.024(4)
Ir1 0.03058(9) 0.03139(9) 0.02919(9) 0.0000(2) 0.0009(2) -0.00007(6)
N1 0.033(2) 0.037(2) 0.039(3) -0.0037(19) 0.0002(19) 0.0019(18)
N2 0.031(2) 0.039(2) 0.042(3) -0.0039(19) 0.0005(18) 0.0065(18)
N3 0.037(2) 0.032(2) 0.035(2) -0.0018(18) 0.0039(18) 0.0041(17)
O1 0.0439(17) 0.0393(16) 0.030(3) 0.0024(18) -0.0080(19) -0.0021(13)
O2 0.059(3) 0.052(3) 0.054(3) 0.005(2) -0.006(2) -0.022(2)
O3 0.103(4) 0.100(4) 0.051(3) 0.007(3) -0.026(3) -0.062(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
B1 F2 1.323(11) . ?
B1 F1 1.383(12) . ?
B1 O3 1.385(10) . ?
B1 O2 1.510(10) . ?
C1 N1 1.340(8) . ?
C1 C2 1.375(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.366(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(8) . ?
C4 H4 0.9300 . ?
C5 N1 1.344(9) . ?
C5 C6 1.489(11) . ?
C6 C7 1.398(8) . ?
C6 C11 1.439(8) . ?
C7 C8 1.386(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.366(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.391(8) . ?
C10 H10 0.9300 . ?
C11 Ir1 1.994(5) . ?
C12 C17 1.403(7) . ?
C12 C13 1.414(7) . ?
C12 Ir1 1.991(5) . ?
C13 C14 1.392(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.356(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.358(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.414(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.429(8) . ?
C18 N2 1.380(7) . ?
C18 C19 1.390(8) . ?
C19 C20 1.388(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.344(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(9) . ?
C21 H21 0.9300 . ?
C22 N2 1.353(7) . ?
C22 H22 0.9300 . ?
C23 N3 1.324(7) . ?
C23 C24 1.387(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.365(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.386(9) . ?
C25 H25 0.9300 . ?
C26 O3 1.329(8) . ?
C26 C27 1.403(8) . ?
C27 N3 1.357(6) . ?
C27 C28 1.459(8) . ?
C28 O1 1.244(7) . ?
C28 O2 1.278(7) . ?
C29 Cl2 1.673(15) . ?
C29 Cl1 1.716(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
Ir1 N2 2.036(4) . ?
Ir1 N1 2.059(4) . ?
Ir1 N3 2.150(5) . ?
Ir1 O1 2.242(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
F2 B1 F1 105.8(7) . . ?
F2 B1 O3 113.0(8) . . ?
F1 B1 O3 107.6(8) . . ?
F2 B1 O2 108.8(8) . . ?
F1 B1 O2 105.2(7) . . ?
O3 B1 O2 115.6(6) . . ?
N1 C1 C2 122.7(6) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.0(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C5 118.1(7) . . ?
C3 C4 H4 121.0 . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 122.4(8) . . ?
N1 C5 C6 113.5(5) . . ?
C4 C5 C6 124.1(7) . . ?
C7 C6 C11 121.5(6) . . ?
C7 C6 C5 123.8(5) . . ?
C11 C6 C5 114.7(5) . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C9 C8 C7 120.2(6) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 120.9(7) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
C11 C10 C9 121.5(6) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C6 116.2(5) . . ?
C10 C11 Ir1 129.6(4) . . ?
C6 C11 Ir1 114.1(4) . . ?
C17 C12 C13 117.8(5) . . ?
C17 C12 Ir1 114.2(4) . . ?
C13 C12 Ir1 127.9(4) . . ?
C14 C13 C12 119.9(6) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 121.6(7) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 119.8(6) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 121.1(7) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C12 C17 C16 119.6(6) . . ?
C12 C17 C18 116.3(4) . . ?
C16 C17 C18 124.0(6) . . ?
N2 C18 C19 118.9(5) . . ?
N2 C18 C17 113.7(5) . . ?
C19 C18 C17 127.3(5) . . ?
C20 C19 C18 120.6(6) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C21 C20 C19 119.6(6) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 119.9(6) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N2 C22 C21 121.3(6) . . ?
N2 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
N3 C23 C24 122.4(5) . . ?
N3 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 118.6(6) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
O3 C26 C25 122.2(6) . . ?
O3 C26 C27 119.6(6) . . ?
C25 C26 C27 118.1(6) . . ?
N3 C27 C26 122.6(5) . . ?
N3 C27 C28 117.1(5) . . ?
C26 C27 C28 120.4(5) . . ?
O1 C28 O2 121.4(5) . . ?
O1 C28 C27 120.2(5) . . ?
O2 C28 C27 118.4(5) . . ?
Cl2 C29 Cl1 115.0(8) . . ?
Cl2 C29 H29A 108.5 . . ?
Cl1 C29 H29A 108.5 . . ?
Cl2 C29 H29B 108.5 . . ?
Cl1 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C12 Ir1 C11 90.6(2) . . ?
C12 Ir1 N2 80.67(19) . . ?
C11 Ir1 N2 92.0(2) . . ?
C12 Ir1 N1 94.50(18) . . ?
C11 Ir1 N1 80.9(2) . . ?
N2 Ir1 N1 171.40(17) . . ?
C12 Ir1 N3 95.14(17) . . ?
C11 Ir1 N3 173.03(17) . . ?
N2 Ir1 N3 92.79(17) . . ?
N1 Ir1 N3 94.73(17) . . ?
C12 Ir1 O1 168.75(17) . . ?
C11 Ir1 O1 98.66(18) . . ?
N2 Ir1 O1 92.59(15) . . ?
N1 Ir1 O1 93.26(15) . . ?
N3 Ir1 O1 76.09(16) . . ?
C1 N1 C5 118.1(6) . . ?
C1 N1 Ir1 125.5(4) . . ?
C5 N1 Ir1 116.3(4) . . ?
C22 N2 C18 119.7(5) . . ?
C22 N2 Ir1 125.1(4) . . ?
C18 N2 Ir1 115.0(3) . . ?
C23 N3 C27 117.9(5) . . ?
C23 N3 Ir1 128.4(4) . . ?
C27 N3 Ir1 113.5(3) . . ?
C28 O1 Ir1 112.9(3) . . ?
C28 O2 B1 122.0(5) . . ?
C26 O3 B1 122.4(6) . . ?
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.099