# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H33 Ir N4 O6'
_chemical_formula_sum            'C31 H33 Ir N4 O6'
_chemical_formula_weight         749.81

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Aba2
_symmetry_space_group_name_Hall  'A 2 -2ac'

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

_cell_length_a                   15.1324(5)
_cell_length_b                   19.6891(7)
_cell_length_c                   9.9117(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2953.12(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6658
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.34

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    4.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3225
_exptl_absorpt_correction_T_max  0.6578
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14188
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         28.37
_reflns_number_total             3636
_reflns_number_gt                2948
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0000P)²+1.5647P] where P=(Fo²+2Fc²)/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   -0.004(12)
_refine_ls_number_reflns         3636
_refine_ls_number_parameters     191
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0547
_refine_ls_wR_factor_gt          0.0504
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_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
Ir1 Ir 0.0000 0.0000 -0.38441(12) 0.02064(5) Uani 1 2 d S . .
O1 O -0.03232(19) 0.22433(12) -0.1003(3) 0.0340(6) Uani 1 1 d . . .
O2 O 0.23091(16) 0.11092(13) -0.0376(3) 0.0373(6) Uani 1 1 d . . .
O3 O 0.05488(17) 0.06266(13) -0.5375(2) 0.0302(6) Uani 1 1 d . . .
N1 N -0.10542(17) 0.06384(12) -0.3716(3) 0.0246(5) Uani 1 1 d . . .
N2 N 0.10003(18) 0.16871(14) -0.0730(3) 0.0273(6) Uani 1 1 d . . .
C1 C 0.0458(2) 0.06380(18) -0.2466(3) 0.0241(8) Uani 1 1 d . . .
C2 C 0.1266(2) 0.06133(17) -0.1814(3) 0.0276(7) Uani 1 1 d . . .
H2 H 0.1649 0.0236 -0.1934 0.033 Uiso 1 1 calc R . .
C3 C 0.1507(2) 0.11490(17) -0.0981(3) 0.0283(7) Uani 1 1 d . . .
C4 C 0.0211(3) 0.16950(19) -0.1288(4) 0.0261(7) Uani 1 1 d . . .
C5 C -0.0118(2) 0.1193(2) -0.2166(4) 0.0230(7) Uani 1 1 d . . .
C6 C -0.0984(2) 0.11636(16) -0.2819(3) 0.0246(7) Uani 1 1 d . . .
C7 C -0.1716(3) 0.15775(17) -0.2582(4) 0.0311(8) Uani 1 1 d . . .
H7 H -0.1665 0.1951 -0.1980 0.037 Uiso 1 1 calc R . .
C8 C -0.2516(3) 0.14515(17) -0.3211(4) 0.0341(8) Uani 1 1 d . . .
C9 C -0.2552(3) 0.09238(18) -0.4141(4) 0.0374(9) Uani 1 1 d . . .
H9 H -0.3085 0.0836 -0.4618 0.045 Uiso 1 1 calc R . .
C10 C -0.1826(2) 0.05321(19) -0.4371(4) 0.0333(8) Uani 1 1 d . . .
H10 H -0.1862 0.0174 -0.5011 0.040 Uiso 1 1 calc R . .
C11 C 0.2613(3) 0.16846(19) 0.0368(4) 0.0431(10) Uani 1 1 d . . .
H11A H 0.3197 0.1587 0.0746 0.065 Uiso 1 1 calc R . .
H11B H 0.2197 0.1783 0.1101 0.065 Uiso 1 1 calc R . .
H11C H 0.2652 0.2079 -0.0234 0.065 Uiso 1 1 calc R . .
C12 C 0.0040(2) 0.2718(2) -0.0038(5) 0.0380(10) Uani 1 1 d . . .
H12A H -0.0381 0.3089 0.0108 0.057 Uiso 1 1 calc R . .
H12B H 0.0596 0.2903 -0.0387 0.057 Uiso 1 1 calc R . .
H12C H 0.0150 0.2484 0.0818 0.057 Uiso 1 1 calc R . .
C13 C -0.3337(3) 0.1860(2) -0.2889(5) 0.0486(10) Uani 1 1 d . . .
H13A H -0.3834 0.1690 -0.3424 0.073 Uiso 1 1 calc R . .
H13B H -0.3233 0.2339 -0.3107 0.073 Uiso 1 1 calc R . .
H13C H -0.3475 0.1816 -0.1927 0.073 Uiso 1 1 calc R . .
C14 C 0.0000 0.0000 -0.7257(7) 0.051(2) Uani 1 2 d S . .
H14 H 0.0000 0.0000 -0.8216 0.061 Uiso 1 2 calc SR . .
C15 C 0.0466(3) 0.0521(2) -0.6639(4) 0.0401(9) Uani 1 1 d . . .
C16 C 0.0937(3) 0.1029(3) -0.7526(4) 0.0574(12) Uani 1 1 d . . .
H16A H 0.1233 0.1368 -0.6959 0.086 Uiso 1 1 calc R . .
H16B H 0.0507 0.1256 -0.8111 0.086 Uiso 1 1 calc R . .
H16C H 0.1376 0.0794 -0.8081 0.086 Uiso 1 1 calc R . .


_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
Ir1 C1 1.981(4) 2 ?
Ir1 C1 1.981(4) . ?
Ir1 N1 2.035(2) . ?
Ir1 N1 2.035(2) 2 ?
Ir1 O3 2.125(3) 2 ?
Ir1 O3 2.125(3) . ?
O1 C4 1.378(4) . ?
O1 C12 1.445(5) . ?
O2 C3 1.356(4) . ?
O2 C11 1.427(4) . ?
O3 C15 1.276(4) . ?
N1 C10 1.352(4) . ?
N1 C6 1.368(4) . ?
N2 C4 1.316(4) . ?
N2 C3 1.332(4) . ?
C1 C2 1.383(5) . ?
C1 C5 1.430(5) . ?
C2 C3 1.388(5) . ?
C4 C5 1.407(5) . ?
C5 C6 1.463(5) . ?
C6 C7 1.396(5) . ?
C7 C8 1.384(5) . ?
C8 C9 1.390(5) . ?
C8 C13 1.514(5) . ?
C9 C10 1.363(5) . ?
C14 C15 1.387(5) . ?
C14 C15 1.387(5) 2 ?
C15 C16 1.511(6) . ?

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
C1 Ir1 C1 92.8(2) 2 . ?
C1 Ir1 N1 94.25(13) 2 . ?
C1 Ir1 N1 80.78(13) . . ?
C1 Ir1 N1 80.78(13) 2 2 ?
C1 Ir1 N1 94.25(13) . 2 ?
N1 Ir1 N1 172.84(17) . 2 ?
C1 Ir1 O3 89.27(10) 2 2 ?
C1 Ir1 O3 175.90(14) . 2 ?
N1 Ir1 O3 95.56(10) . 2 ?
N1 Ir1 O3 89.56(10) 2 2 ?
C1 Ir1 O3 175.90(14) 2 . ?
C1 Ir1 O3 89.27(10) . . ?
N1 Ir1 O3 89.56(10) . . ?
N1 Ir1 O3 95.56(10) 2 . ?
O3 Ir1 O3 88.86(14) 2 . ?
C4 O1 C12 114.8(3) . . ?
C3 O2 C11 118.1(3) . . ?
C15 O3 Ir1 124.6(3) . . ?
C10 N1 C6 119.8(3) . . ?
C10 N1 Ir1 123.4(2) . . ?
C6 N1 Ir1 116.5(2) . . ?
C4 N2 C3 117.0(3) . . ?
C2 C1 C5 117.9(3) . . ?
C2 C1 Ir1 127.5(3) . . ?
C5 C1 Ir1 114.5(3) . . ?
C1 C2 C3 118.9(3) . . ?
N2 C3 O2 118.6(3) . . ?
N2 C3 C2 124.3(3) . . ?
O2 C3 C2 117.1(3) . . ?
N2 C4 O1 117.1(3) . . ?
N2 C4 C5 124.9(3) . . ?
O1 C4 C5 118.0(3) . . ?
C4 C5 C1 116.7(3) . . ?
C4 C5 C6 128.2(3) . . ?
C1 C5 C6 115.1(3) . . ?
N1 C6 C7 119.3(3) . . ?
N1 C6 C5 112.8(3) . . ?
C7 C6 C5 127.9(3) . . ?
C8 C7 C6 120.9(3) . . ?
C7 C8 C9 117.8(3) . . ?
C7 C8 C13 121.8(3) . . ?
C9 C8 C13 120.3(4) . . ?
C10 C9 C8 120.2(4) . . ?
N1 C10 C9 121.9(3) . . ?
C15 C14 C15 127.5(6) . 2 ?
O3 C15 C14 127.2(4) . . ?
O3 C15 C16 114.6(4) . . ?
C14 C15 C16 118.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.078
_database_code_depnum_ccdc_archive 'CCDC 996014'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_complex2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H30 Ir N5 O6, C4 H8 O2'
_chemical_formula_sum            'C36 H38 Ir N5 O8'
_chemical_formula_weight         860.91

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'
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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8259(15)
_cell_length_b                   15.4270(15)
_cell_length_c                   16.4898(16)
_cell_angle_alpha                87.206(5)
_cell_angle_beta                 77.253(4)
_cell_angle_gamma                71.403(4)
_cell_volume                     3485.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      26.52

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1720
_exptl_absorpt_coefficient_mu    3.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5930
_exptl_absorpt_correction_T_max  0.8001
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60581
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_sigmaI/netI    0.0513
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         27.00
_reflns_number_total             15098
_reflns_number_gt                11548
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0275P)²+3.5245P] where P=(Fo²+2Fc²)/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         15098
_refine_ls_number_parameters     901
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0651
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_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
Ir1 Ir 0.679396(11) 0.457149(9) 0.226808(9) 0.02424(5) Uani 1 1 d . . .
Ir2 Ir 0.302730(11) 0.090272(10) 0.335244(10) 0.02828(5) Uani 1 1 d . . ...
O1 O 0.6558(2) 0.53288(19) 0.53997(16) 0.0381(7) Uani 1 1 d . . .
O2 O 0.8059(2) 0.70144(19) 0.35377(18) 0.0408(7) Uani 1 1 d . . .
O3 O 0.4761(2) 0.74598(18) 0.08862(17) 0.0391(7) Uani 1 1 d . . .
O4 O 0.2968(2) 0.6487(2) 0.31888(19) 0.0499(9) Uani 1 1 d . . .
O5 O 0.6625(2) 0.36476(18) 0.14225(17) 0.0352(7) Uani 1 1 d . . .
O6 O 0.7303(2) 0.2270(2) 0.08140(19) 0.0498(9) Uani 1 1 d . . .
N1 N 0.6275(2) 0.3965(2) 0.33118(19) 0.0256(7) Uani 1 1 d . . .
N2 N 0.7298(2) 0.6164(2) 0.4466(2) 0.0308(8) Uani 1 1 d . . .
N3 N 0.7257(2) 0.5285(2) 0.12783(19) 0.0274(7) Uani 1 1 d . . .
N4 N 0.3869(2) 0.6960(2) 0.2020(2) 0.0336(8) Uani 1 1 d . . .
N5 N 0.8134(2) 0.3463(2) 0.21181(19) 0.0274(8) Uani 1 1 d . . .
C1 C 0.5923(3) 0.3257(3) 0.3312(3) 0.0340(10) Uani 1 1 d . . .
H1 H 0.5862 0.3054 0.2798 0.041 Uiso 1 1 calc R . .
C2 C 0.5650(3) 0.2823(3) 0.4021(3) 0.0394(11) Uani 1 1 d . . .
H2 H 0.5414 0.2323 0.3992 0.047 Uiso 1 1 calc R . .
C3 C 0.5717(3) 0.3109(3) 0.4779(3) 0.0382(11) Uani 1 1 d . . .
C4 C 0.6057(3) 0.3856(3) 0.4791(3) 0.0314(10) Uani 1 1 d . . .
H4 H 0.6102 0.4073 0.5305 0.038 Uiso 1 1 calc R . .
C5 C 0.6329(3) 0.4283(2) 0.4055(2) 0.0266(9) Uani 1 1 d . . .
C6 C 0.6721(3) 0.5046(2) 0.3956(2) 0.0251(9) Uani 1 1 d . . .
C7 C 0.6866(3) 0.5524(3) 0.4590(2) 0.0273(9) Uani 1 1 d . . .
C8 C 0.7598(3) 0.6368(3) 0.3678(3) 0.0308(9) Uani 1 1 d . . .
C9 C 0.7459(3) 0.5973(3) 0.2998(2) 0.0289(9) Uani 1 1 d . . .
H9 H 0.7666 0.6164 0.2452 0.035 Uiso 1 1 calc R . .
C10 C 0.7014(3) 0.5291(2) 0.3123(2) 0.0272(9) Uani 1 1 d . . .
C11 C 0.5437(4) 0.2636(3) 0.5567(3) 0.0510(13) Uani 1 1 d . . .
H11A H 0.5214 0.2135 0.5440 0.076 Uiso 1 1 calc R . .
H11B H 0.4911 0.3075 0.5955 0.076 Uiso 1 1 calc R . .
H11C H 0.6003 0.2390 0.5821 0.076 Uiso 1 1 calc R . .
C12 C 0.6772(4) 0.5824(3) 0.6025(3) 0.0496(13) Uani 1 1 d . . .
H12A H 0.6520 0.5632 0.6580 0.074 Uiso 1 1 calc R . .
H12B H 0.6462 0.6482 0.5976 0.074 Uiso 1 1 calc R . .
H12C H 0.7479 0.5691 0.5938 0.074 Uiso 1 1 calc R . .
C13 C 0.8174(4) 0.7416(3) 0.4260(3) 0.0573(14) Uani 1 1 d . . .
H13A H 0.8513 0.7867 0.4087 0.086 Uiso 1 1 calc R . .
H13B H 0.8555 0.6937 0.4575 0.086 Uiso 1 1 calc R . .
H13C H 0.7531 0.7718 0.4611 0.086 Uiso 1 1 calc R . .
C14 C 0.8180(3) 0.5087(3) 0.0842(3) 0.0371(10) Uani 1 1 d . . .
H14 H 0.8653 0.4552 0.0976 0.045 Uiso 1 1 calc R . .
C15 C 0.8471(3) 0.5616(3) 0.0217(3) 0.0425(11) Uani 1 1 d . . .
H15 H 0.9134 0.5445 -0.0071 0.051 Uiso 1 1 calc R . .
C16 C 0.7803(3) 0.6405(3) -0.0002(3) 0.0377(11) Uani 1 1 d . . .
C17 C 0.6843(3) 0.6599(3) 0.0428(2) 0.0327(10) Uani 1 1 d . . .
H17 H 0.6362 0.7123 0.0287 0.039 Uiso 1 1 calc R . .
C18 C 0.6569(3) 0.6044(3) 0.1061(2) 0.0284(9) Uani 1 1 d . . .
C19 C 0.5593(3) 0.6177(2) 0.1582(2) 0.0261(9) Uani 1 1 d . . .
C20 C 0.4722(3) 0.6855(3) 0.1508(2) 0.0301(9) Uani 1 1 d . . .
C21 C 0.3846(3) 0.6378(3) 0.2642(3) 0.0332(10) Uani 1 1 d . . .
C22 C 0.4636(3) 0.5671(3) 0.2778(2) 0.0300(9) Uani 1 1 d . . .
H22 H 0.4567 0.5273 0.3229 0.036 Uiso 1 1 calc R . .
C23 C 0.5542(3) 0.5547(2) 0.2243(2) 0.0270(9) Uani 1 1 d . . .
C24 C 0.8125(4) 0.7008(3) -0.0664(3) 0.0509(13) Uani 1 1 d . . .
H24A H 0.7562 0.7531 -0.0730 0.076 Uiso 1 1 calc R . .
H24B H 0.8408 0.6660 -0.1191 0.076 Uiso 1 1 calc R . .
H24C H 0.8614 0.7229 -0.0505 0.076 Uiso 1 1 calc R . .
C25 C 0.3853(3) 0.8093(3) 0.0758(3) 0.0446(12) Uani 1 1 d . . .
H25A H 0.3983 0.8487 0.0292 0.067 Uiso 1 1 calc R . .
H25B H 0.3515 0.8470 0.1263 0.067 Uiso 1 1 calc R . .
H25C H 0.3443 0.7751 0.0631 0.067 Uiso 1 1 calc R . .
C26 C 0.2195(4) 0.7290(4) 0.3119(3) 0.0650(16) Uani 1 1 d . . .
H26A H 0.1612 0.7293 0.3538 0.097 Uiso 1 1 calc R . .
H26B H 0.2057 0.7306 0.2563 0.097 Uiso 1 1 calc R . .
H26C H 0.2380 0.7828 0.3207 0.097 Uiso 1 1 calc R . .
C27 C 0.8894(3) 0.3402(3) 0.2456(2) 0.0319(10) Uani 1 1 d . . .
H27 H 0.8847 0.3877 0.2824 0.038 Uiso 1 1 calc R . .
C28 C 0.9738(3) 0.2674(3) 0.2288(3) 0.0411(11) Uani 1 1 d . . .
H28 H 1.0267 0.2643 0.2536 0.049 Uiso 1 1 calc R . .
C29 C 0.9803(4) 0.1990(3) 0.1752(3) 0.0505(13) Uani 1 1 d . . .
H29 H 1.0386 0.1488 0.1614 0.061 Uiso 1 1 calc R . .
C30 C 0.9020(3) 0.2036(3) 0.1418(3) 0.0445(12) Uani 1 1 d . . .
H30 H 0.9050 0.1558 0.1060 0.053 Uiso 1 1 calc R . .
C31 C 0.8188(3) 0.2784(3) 0.1607(2) 0.0321(10) Uani 1 1 d . . .
C32 C 0.7301(3) 0.2892(3) 0.1245(3) 0.0356(10) Uani 1 1 d . . .
O7 O 0.1255(2) 0.4367(2) 0.2856(2) 0.0535(9) Uani 1 1 d . . .
O8 O -0.0525(2) 0.3071(2) 0.49134(19) 0.0541(9) Uani 1 1 d . . .
O9 O 0.0515(2) -0.0815(2) 0.3248(2) 0.0501(8) Uani 1 1 d . . .
O10 O 0.1840(2) 0.0110(2) 0.06906(19) 0.0497(8) Uani 1 1 d . . .
O11 O 0.3881(2) 0.12605(18) 0.41065(17) 0.0327(7) Uani 1 1 d . . .
O12 O 0.5355(2) 0.08219(18) 0.44083(19) 0.0412(8) Uani 1 1 d . . .
N6 N 0.3495(2) 0.1768(2) 0.2506(2) 0.0311(8) Uani 1 1 d . . .
N7 N 0.0373(3) 0.3714(2) 0.3873(2) 0.0410(9) Uani 1 1 d . . .
N8 N 0.2460(2) 0.0147(2) 0.4235(2) 0.0324(8) Uani 1 1 d . . .
N9 N 0.1186(3) -0.0370(2) 0.1967(2) 0.0400(9) Uani 1 1 d . . .
N10 N 0.4353(2) -0.0222(2) 0.3127(2) 0.0296(8) Uani 1 1 d . . .
C33 C 0.4373(3) 0.1562(3) 0.1982(3) 0.0390(11) Uani 1 1 d . . .
H33 H 0.4779 0.0943 0.1938 0.047 Uiso 1 1 calc R . .
C34 C 0.4716(3) 0.2186(3) 0.1509(3) 0.0434(12) Uani 1 1 d . . .
H34 H 0.5346 0.1997 0.1153 0.052 Uiso 1 1 calc R . .
C35 C 0.4147(3) 0.3097(3) 0.1548(3) 0.0402(11) Uani 1 1 d . . .
C36 C 0.3229(3) 0.3321(3) 0.2075(3) 0.0379(11) Uani 1 1 d . . .
H36 H 0.2817 0.3938 0.2110 0.045 Uiso 1 1 calc R . .
C37 C 0.2892(3) 0.2669(3) 0.2553(3) 0.0322(10) Uani 1 1 d . . .
C38 C 0.1966(3) 0.2805(3) 0.3152(2) 0.0310(10) Uani 1 1 d . . .
C39 C 0.1192(3) 0.3618(3) 0.3305(3) 0.0371(11) Uani 1 1 d . . .
C40 C 0.0301(3) 0.2982(3) 0.4306(3) 0.0389(11) Uani 1 1 d . . .
C41 C 0.1008(3) 0.2128(3) 0.4201(3) 0.0346(10) Uani 1 1 d . . .
H41 H 0.0907 0.1624 0.4519 0.042 Uiso 1 1 calc R . .
C42 C 0.1870(3) 0.2033(3) 0.3613(2) 0.0321(10) Uani 1 1 d . . .
C43 C 0.4499(4) 0.3822(3) 0.1060(3) 0.0506(13) Uani 1 1 d . . .
H43A H 0.5151 0.3539 0.0717 0.076 Uiso 1 1 calc R . .
H43B H 0.4524 0.4274 0.1445 0.076 Uiso 1 1 calc R . .
H43C H 0.4049 0.4126 0.0701 0.076 Uiso 1 1 calc R . .
C44 C 0.0438(4) 0.5193(3) 0.3035(4) 0.0765(19) Uani 1 1 d . . .
H44A H 0.0578 0.5679 0.2674 0.115 Uiso 1 1 calc R . .
H44B H 0.0325 0.5379 0.3618 0.115 Uiso 1 1 calc R . .
H44C H -0.0144 0.5084 0.2935 0.115 Uiso 1 1 calc R . .
C45 C -0.1277(4) 0.3927(4) 0.4975(3) 0.078(2) Uani 1 1 d . . .
H45A H -0.1826 0.3912 0.5426 0.116 Uiso 1 1 calc R . .
H45B H -0.1495 0.4046 0.4450 0.116 Uiso 1 1 calc R . .
H45C H -0.1027 0.4414 0.5092 0.116 Uiso 1 1 calc R . .
C46 C 0.2691(3) -0.0009(3) 0.4983(3) 0.0432(12) Uani 1 1 d . . .
H46 H 0.3152 0.0245 0.5107 0.052 Uiso 1 1 calc R . .
C47 C 0.2297(4) -0.0513(4) 0.5572(3) 0.0535(13) Uani 1 1 d . . .
H47 H 0.2495 -0.0614 0.6088 0.064 Uiso 1 1 calc R . .
C48 C 0.1609(4) -0.0876(3) 0.5421(3) 0.0498(13) Uani 1 1 d . . .
C49 C 0.1367(3) -0.0732(3) 0.4647(3) 0.0461(12) Uani 1 1 d . . .
H49 H 0.0899 -0.0976 0.4523 0.055 Uiso 1 1 calc R . .
C50 C 0.1806(3) -0.0231(3) 0.4047(3) 0.0362(10) Uani 1 1 d . . .
C51 C 0.1709(3) -0.0077(3) 0.3184(3) 0.0333(10) Uani 1 1 d . . .
C52 C 0.1146(3) -0.0415(3) 0.2781(3) 0.0379(11) Uani 1 1 d . . .
C53 C 0.1786(3) 0.0051(3) 0.1528(3) 0.0356(10) Uani 1 1 d . . .
C54 C 0.2320(3) 0.0477(3) 0.1860(3) 0.0361(10) Uani 1 1 d . . .
H54 H 0.2698 0.0802 0.1514 0.043 Uiso 1 1 calc R . .
C55 C 0.2291(3) 0.0420(3) 0.2708(3) 0.0332(10) Uani 1 1 d . . .
C56 C 0.1165(4) -0.1442(4) 0.6056(3) 0.0723(17) Uani 1 1 d . . .
H56A H 0.1418 -0.1468 0.6561 0.108 Uiso 1 1 calc R . .
H56B H 0.1334 -0.2063 0.5829 0.108 Uiso 1 1 calc R . .
H56C H 0.0455 -0.1164 0.6190 0.108 Uiso 1 1 calc R . .
C57 C -0.0104(4) -0.1103(4) 0.2823(4) 0.0692(17) Uani 1 1 d . . .
H57A H -0.0528 -0.1373 0.3223 0.104 Uiso 1 1 calc R . .
H57B H 0.0302 -0.1557 0.2387 0.104 Uiso 1 1 calc R . .
H57C H -0.0506 -0.0572 0.2572 0.104 Uiso 1 1 calc R . .
C58 C 0.1264(4) -0.0319(4) 0.0354(3) 0.0612(15) Uani 1 1 d . . .
H58A H 0.1361 -0.0232 -0.0248 0.092 Uiso 1 1 calc R . .
H58B H 0.0574 -0.0042 0.0614 0.092 Uiso 1 1 calc R . .
H58C H 0.1467 -0.0975 0.0467 0.092 Uiso 1 1 calc R . .
C59 C 0.4553(3) -0.0978(3) 0.2663(3) 0.0378(11) Uani 1 1 d . . .
H59 H 0.4074 -0.1040 0.2391 0.045 Uiso 1 1 calc R . .
C60 C 0.5428(3) -0.1665(3) 0.2572(3) 0.0397(11) Uani 1 1 d . . .
H60 H 0.5555 -0.2189 0.2233 0.048 Uiso 1 1 calc R . .
C61 C 0.6118(3) -0.1588(3) 0.2971(3) 0.0403(11) Uani 1 1 d . . .
H61 H 0.6731 -0.2054 0.2911 0.048 Uiso 1 1 calc R . .
C62 C 0.5906(3) -0.0820(3) 0.3463(3) 0.0363(10) Uani 1 1 d . . .
H62 H 0.6371 -0.0756 0.3752 0.044 Uiso 1 1 calc R . .
C63 C 0.5025(3) -0.0151(3) 0.3533(2) 0.0280(9) Uani 1 1 d . . .
C64 C 0.4744(3) 0.0710(3) 0.4066(2) 0.0302(9) Uani 1 1 d . . .
O13 O 0.8049(4) 0.9413(4) 0.1733(3) 0.122(2) Uani 1 1 d . . .
O14 O 0.6609(3) 0.9968(2) 0.1393(2) 0.0637(10) Uani 1 1 d . . .
C65 C 0.6986(5) 1.0849(5) 0.2305(4) 0.086(2) Uani 1 1 d . . .
H65A H 0.7508 1.0851 0.2578 0.129 Uiso 1 1 calc R . .
H65B H 0.6398 1.0871 0.2727 0.129 Uiso 1 1 calc R . .
H65C H 0.6845 1.1383 0.1952 0.129 Uiso 1 1 calc R . .
C66 C 0.7293(5) 1.0012(5) 0.1792(4) 0.0719(18) Uani 1 1 d . . .
C67 C 0.6831(4) 0.9174(4) 0.0867(4) 0.0682(16) Uani 1 1 d . . .
H67A H 0.6892 0.8618 0.1205 0.082 Uiso 1 1 calc R . .
H67B H 0.7451 0.9089 0.0456 0.082 Uiso 1 1 calc R . .
C68 C 0.6003(5) 0.9342(4) 0.0435(4) 0.0718(17) Uani 1 1 d . . .
H68A H 0.6122 0.8816 0.0071 0.108 Uiso 1 1 calc R . .
H68B H 0.5953 0.9892 0.0102 0.108 Uiso 1 1 calc R . .
H68C H 0.5394 0.9428 0.0849 0.108 Uiso 1 1 calc R . .
O15 O 0.0292(4) 0.6725(4) 0.0229(3) 0.1209(19) Uani 1 1 d . . .
O16 O 0.0778(3) 0.6970(3) 0.1337(3) 0.0861(13) Uani 1 1 d . . .
C69 C -0.0871(4) 0.7160(5) 0.1527(4) 0.088(2) Uani 1 1 d . . .
H69A H -0.1354 0.7125 0.1220 0.132 Uiso 1 1 calc R . .
H69B H -0.1057 0.7779 0.1764 0.132 Uiso 1 1 calc R . .
H69C H -0.0842 0.6719 0.1976 0.132 Uiso 1 1 calc R . .
C70 C 0.0089(5) 0.6947(4) 0.0959(4) 0.0732(17) Uani 1 1 d . . .
C71 C 0.1741(6) 0.6825(6) 0.0851(5) 0.125(3) Uani 1 1 d . . .
H71A H 0.1713 0.6870 0.0255 0.150 Uiso 1 1 calc R . .
H71B H 0.1979 0.7321 0.0985 0.150 Uiso 1 1 calc R . .
C72 C 0.2422(5) 0.5972(5) 0.0974(5) 0.104(2) Uani 1 1 d . . .
H72A H 0.3060 0.5923 0.0616 0.156 Uiso 1 1 calc R . .
H72B H 0.2201 0.5475 0.0832 0.156 Uiso 1 1 calc R . .
H72C H 0.2475 0.5929 0.1557 0.156 Uiso 1 1 calc R . .


_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
Ir1 C10 1.978(4) . ?
Ir1 C23 1.989(4) . ?
Ir1 N1 2.036(3) . ?
Ir1 N3 2.040(3) . ?
Ir1 N5 2.142(3) . ?
Ir1 O5 2.148(3) . ?
Ir2 C55 1.995(4) . ?
Ir2 C42 2.001(4) . ?
Ir2 N8 2.026(3) . ?
Ir2 N6 2.047(3) . ?
Ir2 N10 2.139(3) . ?
Ir2 O11 2.159(3) . ?
O1 C7 1.365(4) . ?
O1 C12 1.457(5) . ?
O2 C8 1.363(5) . ?
O2 C13 1.436(5) . ?
O3 C20 1.356(4) . ?
O3 C25 1.442(5) . ?
O4 C21 1.376(5) . ?
O4 C26 1.416(5) . ?
O5 C32 1.267(5) . ?
O6 C32 1.221(5) . ?
N1 C1 1.352(5) . ?
N1 C5 1.371(5) . ?
N2 C7 1.324(5) . ?
N2 C8 1.334(5) . ?
N3 C14 1.342(5) . ?
N3 C18 1.377(5) . ?
N4 C20 1.323(5) . ?
N4 C21 1.331(5) . ?
N5 C27 1.340(5) . ?
N5 C31 1.348(5) . ?
C1 C2 1.367(6) . ?
C2 C3 1.380(6) . ?
C3 C4 1.398(6) . ?
C3 C11 1.503(6) . ?
C4 C5 1.396(5) . ?
C5 C6 1.457(5) . ?
C6 C7 1.399(5) . ?
C6 C10 1.418(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.394(5) . ?
C14 C15 1.365(6) . ?
C15 C16 1.392(6) . ?
C16 C17 1.386(6) . ?
C16 C24 1.497(6) . ?
C17 C18 1.393(5) . ?
C18 C19 1.467(6) . ?
C19 C20 1.405(5) . ?
C19 C23 1.430(5) . ?
C21 C22 1.375(5) . ?
C22 C23 1.397(6) . ?
C27 C28 1.373(6) . ?
C28 C29 1.376(6) . ?
C29 C30 1.372(7) . ?
C30 C31 1.382(6) . ?
C31 C32 1.519(6) . ?
O7 C39 1.360(5) . ?
O7 C44 1.439(5) . ?
O8 C40 1.373(5) . ?
O8 C45 1.421(6) . ?
O9 C52 1.361(5) . ?
O9 C57 1.451(5) . ?
O10 C53 1.366(5) . ?
O10 C58 1.442(6) . ?
O11 C64 1.279(5) . ?
O12 C64 1.228(5) . ?
N6 C33 1.345(5) . ?
N6 C37 1.388(5) . ?
N7 C40 1.327(6) . ?
N7 C39 1.330(6) . ?
N8 C46 1.342(5) . ?
N8 C50 1.373(5) . ?
N9 C52 1.331(5) . ?
N9 C53 1.333(6) . ?
N10 C59 1.343(5) . ?
N10 C63 1.349(5) . ?
C33 C34 1.363(6) . ?
C34 C35 1.385(6) . ?
C35 C36 1.391(6) . ?
C35 C43 1.507(6) . ?
C36 C37 1.397(6) . ?
C37 C38 1.465(6) . ?
C38 C39 1.392(6) . ?
C38 C42 1.410(6) . ?
C40 C41 1.387(6) . ?
C41 C42 1.394(6) . ?
C46 C47 1.362(6) . ?
C47 C48 1.380(7) . ?
C48 C49 1.390(6) . ?
C48 C56 1.505(6) . ?
C49 C50 1.399(6) . ?
C50 C51 1.463(6) . ?
C51 C52 1.400(6) . ?
C51 C55 1.420(6) . ?
C53 C54 1.383(6) . ?
C54 C55 1.389(6) . ?
C59 C60 1.371(6) . ?
C60 C61 1.370(6) . ?
C61 C62 1.380(6) . ?
C62 C63 1.368(5) . ?
C63 C64 1.520(5) . ?
O13 C66 1.192(7) . ?
O14 C66 1.345(7) . ?
O14 C67 1.442(6) . ?
C65 C66 1.466(9) . ?
C67 C68 1.499(8) . ?
O15 C70 1.214(7) . ?
O16 C70 1.318(7) . ?
O16 C71 1.429(8) . ?
C69 C70 1.467(8) . ?
C71 C72 1.417(9) . ?

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
C10 Ir1 C23 89.61(15) . . ?
C10 Ir1 N1 80.30(14) . . ?
C23 Ir1 N1 96.18(14) . . ?
C10 Ir1 N3 95.85(14) . . ?
C23 Ir1 N3 80.50(14) . . ?
N1 Ir1 N3 174.99(12) . . ?
C10 Ir1 N5 98.22(14) . . ?
C23 Ir1 N5 171.59(13) . . ?
N1 Ir1 N5 88.21(12) . . ?
N3 Ir1 N5 95.56(12) . . ?
C10 Ir1 O5 173.14(12) . . ?
C23 Ir1 O5 95.71(13) . . ?
N1 Ir1 O5 94.77(11) . . ?
N3 Ir1 O5 89.32(11) . . ?
N5 Ir1 O5 76.74(11) . . ?
C55 Ir2 C42 88.41(16) . . ?
C55 Ir2 N8 80.03(16) . . ?
C42 Ir2 N8 94.60(15) . . ?
C55 Ir2 N6 100.44(15) . . ?
C42 Ir2 N6 80.21(15) . . ?
N8 Ir2 N6 174.75(13) . . ?
C55 Ir2 N10 97.95(14) . . ?
C42 Ir2 N10 173.50(14) . . ?
N8 Ir2 N10 87.87(13) . . ?
N6 Ir2 N10 97.22(12) . . ?
C55 Ir2 O11 173.10(13) . . ?
C42 Ir2 O11 96.73(13) . . ?
N8 Ir2 O11 94.92(12) . . ?
N6 Ir2 O11 85.02(12) . . ?
N10 Ir2 O11 77.04(11) . . ?
C7 O1 C12 116.4(3) . . ?
C8 O2 C13 116.4(3) . . ?
C20 O3 C25 117.7(3) . . ?
C21 O4 C26 116.9(3) . . ?
C32 O5 Ir1 117.6(3) . . ?
C1 N1 C5 118.9(3) . . ?
C1 N1 Ir1 124.4(3) . . ?
C5 N1 Ir1 116.6(2) . . ?
C7 N2 C8 116.8(3) . . ?
C14 N3 C18 118.0(3) . . ?
C14 N3 Ir1 125.0(3) . . ?
C18 N3 Ir1 116.9(3) . . ?
C20 N4 C21 117.2(3) . . ?
C27 N5 C31 119.3(3) . . ?
C27 N5 Ir1 126.9(3) . . ?
C31 N5 Ir1 113.7(3) . . ?
N1 C1 C2 122.7(4) . . ?
C1 C2 C3 120.1(4) . . ?
C2 C3 C4 117.9(4) . . ?
C2 C3 C11 121.3(4) . . ?
C4 C3 C11 120.9(4) . . ?
C5 C4 C3 120.6(4) . . ?
N1 C5 C4 119.9(3) . . ?
N1 C5 C6 112.6(3) . . ?
C4 C5 C6 127.5(4) . . ?
C7 C6 C10 118.0(3) . . ?
C7 C6 C5 126.7(4) . . ?
C10 C6 C5 115.3(3) . . ?
N2 C7 O1 116.0(3) . . ?
N2 C7 C6 124.6(4) . . ?
O1 C7 C6 119.5(3) . . ?
N2 C8 O2 117.6(4) . . ?
N2 C8 C9 124.2(4) . . ?
O2 C8 C9 118.2(4) . . ?
C8 C9 C10 119.4(4) . . ?
C9 C10 C6 117.0(3) . . ?
C9 C10 Ir1 127.7(3) . . ?
C6 C10 Ir1 115.2(3) . . ?
N3 C14 C15 123.2(4) . . ?
C14 C15 C16 120.5(4) . . ?
C17 C16 C15 116.7(4) . . ?
C17 C16 C24 122.5(4) . . ?
C15 C16 C24 120.7(4) . . ?
C16 C17 C18 121.4(4) . . ?
N3 C18 C17 120.1(4) . . ?
N3 C18 C19 112.4(3) . . ?
C17 C18 C19 127.4(4) . . ?
C20 C19 C23 117.4(4) . . ?
C20 C19 C18 127.3(4) . . ?
C23 C19 C18 115.3(3) . . ?
N4 C20 O3 117.8(4) . . ?
N4 C20 C19 124.2(4) . . ?
O3 C20 C19 118.0(4) . . ?
N4 C21 C22 124.8(4) . . ?
N4 C21 O4 117.9(4) . . ?
C22 C21 O4 117.3(4) . . ?
C21 C22 C23 118.9(4) . . ?
C22 C23 C19 117.4(3) . . ?
C22 C23 Ir1 127.7(3) . . ?
C19 C23 Ir1 114.8(3) . . ?
N5 C27 C28 122.0(4) . . ?
C27 C28 C29 118.7(4) . . ?
C30 C29 C28 119.6(4) . . ?
C29 C30 C31 119.3(4) . . ?
N5 C31 C30 120.9(4) . . ?
N5 C31 C32 116.8(3) . . ?
C30 C31 C32 122.3(4) . . ?
O6 C32 O5 126.4(4) . . ?
O6 C32 C31 118.7(4) . . ?
O5 C32 C31 114.9(4) . . ?
C39 O7 C44 117.6(4) . . ?
C40 O8 C45 116.7(4) . . ?
C52 O9 C57 117.1(4) . . ?
C53 O10 C58 116.8(4) . . ?
C64 O11 Ir2 116.4(2) . . ?
C33 N6 C37 117.7(4) . . ?
C33 N6 Ir2 125.6(3) . . ?
C37 N6 Ir2 116.2(3) . . ?
C40 N7 C39 117.1(4) . . ?
C46 N8 C50 118.6(4) . . ?
C46 N8 Ir2 123.9(3) . . ?
C50 N8 Ir2 117.5(3) . . ?
C52 N9 C53 116.2(4) . . ?
C59 N10 C63 118.8(3) . . ?
C59 N10 Ir2 126.9(3) . . ?
C63 N10 Ir2 114.3(2) . . ?
N6 C33 C34 124.2(4) . . ?
C33 C34 C35 120.0(4) . . ?
C34 C35 C36 116.8(4) . . ?
C34 C35 C43 122.4(4) . . ?
C36 C35 C43 120.8(4) . . ?
C35 C36 C37 122.3(4) . . ?
N6 C37 C36 119.1(4) . . ?
N6 C37 C38 112.4(4) . . ?
C36 C37 C38 128.5(4) . . ?
C39 C38 C42 118.3(4) . . ?
C39 C38 C37 126.0(4) . . ?
C42 C38 C37 115.8(4) . . ?
N7 C39 O7 116.7(4) . . ?
N7 C39 C38 123.8(4) . . ?
O7 C39 C38 119.5(4) . . ?
N7 C40 O8 118.1(4) . . ?
N7 C40 C41 124.8(4) . . ?
O8 C40 C41 117.1(4) . . ?
C40 C41 C42 118.0(4) . . ?
C41 C42 C38 118.1(4) . . ?
C41 C42 Ir2 126.9(3) . . ?
C38 C42 Ir2 115.1(3) . . ?
N8 C46 C47 123.2(5) . . ?
C46 C47 C48 120.1(5) . . ?
C47 C48 C49 117.6(4) . . ?
C47 C48 C56 121.5(5) . . ?
C49 C48 C56 120.8(5) . . ?
C48 C49 C50 120.7(5) . . ?
N8 C50 C49 119.7(4) . . ?
N8 C50 C51 111.8(4) . . ?
C49 C50 C51 128.4(4) . . ?
C52 C51 C55 118.0(4) . . ?
C52 C51 C50 126.3(4) . . ?
C55 C51 C50 115.6(4) . . ?
N9 C52 O9 117.4(4) . . ?
N9 C52 C51 124.2(4) . . ?
O9 C52 C51 118.4(4) . . ?
N9 C53 O10 117.5(4) . . ?
N9 C53 C54 125.1(4) . . ?
O10 C53 C54 117.3(4) . . ?
C53 C54 C55 118.8(4) . . ?
C54 C55 C51 117.3(4) . . ?
C54 C55 Ir2 128.1(3) . . ?
C51 C55 Ir2 114.5(3) . . ?
N10 C59 C60 121.8(4) . . ?
C61 C60 C59 119.5(4) . . ?
C60 C61 C62 118.7(4) . . ?
C63 C62 C61 119.7(4) . . ?
N10 C63 C62 121.4(4) . . ?
N10 C63 C64 116.2(3) . . ?
C62 C63 C64 122.4(4) . . ?
O12 C64 O11 125.9(4) . . ?
O12 C64 C63 118.0(4) . . ?
O11 C64 C63 116.0(4) . . ?
C66 O14 C67 117.6(5) . . ?
O13 C66 O14 121.9(7) . . ?
O13 C66 C65 125.5(7) . . ?
O14 C66 C65 112.6(6) . . ?
O14 C67 C68 106.6(5) . . ?
C70 O16 C71 118.6(6) . . ?
O15 C70 O16 120.2(7) . . ?
O15 C70 C69 127.2(7) . . ?
O16 C70 C69 112.5(6) . . ?
C72 C71 O16 114.4(7) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.536
_refine_diff_density_min         -1.144
_refine_diff_density_rms         0.111
_database_code_depnum_ccdc_archive 'CCDC 996015'
