# 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
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# 
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_mm

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H45 Ir N8 O3'
_chemical_formula_sum            'C49 H45 Ir N8 O3'
_chemical_formula_weight         985.79

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
Ir Ir -1.4440 7.9890 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '

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

_cell_length_a                   13.303(5)
_cell_length_b                   22.847(5)
_cell_length_c                   19.514(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 132.756(15)
_cell_angle_gamma                90.00
_cell_volume                     4355(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    22928
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      25.32

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1983
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            22928
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0677
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.32
_reflns_number_total             7896
_reflns_number_gt                5540
_reflns_threshold_expression     >2\s(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97

_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^ > 2\s(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^)+(0.1000P)^2^+0.0000P] 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_number_reflns         7896
_refine_ls_number_parameters     551
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1240
_refine_ls_wR_factor_gt          0.1010
_refine_ls_goodness_of_fit_ref   0.778
_refine_ls_restrained_S_all      0.778
_refine_ls_shift/su_max          0.011
_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 -0.00866(2) -0.270434(10) 0.162566(16) 0.03394(10) Uani 1 1 d . . .
N1 N -0.1169(6) -0.2358(2) 0.0240(4) 0.0394(13) Uani 1 1 d . . .
N2 N -0.1529(5) -0.3361(2) 0.0714(4) 0.0405(13) Uani 1 1 d . . .
N3 N -0.1838(6) -0.3901(2) 0.0817(4) 0.0481(15) Uani 1 1 d . . .
N4 N -0.3088(6) -0.3730(3) -0.0717(4) 0.0551(16) Uani 1 1 d . . .
N5 N -0.1250(5) -0.2196(2) 0.1711(4) 0.0356(12) Uani 1 1 d . . .
N6 N -0.1458(5) -0.1450(2) 0.2337(4) 0.0381(13) Uani 1 1 d . . .
N7 N 0.1354(5) -0.3184(2) 0.1786(3) 0.0361(12) Uani 1 1 d . . .
N8 N 0.3208(5) -0.3751(2) 0.2684(4) 0.0399(13) Uani 1 1 d . . .
C1 C -0.0975(8) -0.1830(3) 0.0050(6) 0.058(2) Uani 1 1 d . . .
H1 H -0.0318 -0.1581 0.0539 0.070 Uiso 1 1 calc R . .
C2 C -0.1742(10) -0.1643(4) -0.0874(6) 0.072(3) Uani 1 1 d . . .
H2 H -0.1593 -0.1274 -0.0992 0.086 Uiso 1 1 calc R . .
C3 C -0.2709(10) -0.2005(5) -0.1598(7) 0.084(3) Uani 1 1 d . . .
H3 H -0.3211 -0.1889 -0.2212 0.100 Uiso 1 1 calc R . .
C4 C -0.2927(9) -0.2544(4) -0.1405(6) 0.070(2) Uani 1 1 d . . .
H4 H -0.3590 -0.2795 -0.1887 0.084 Uiso 1 1 calc R . .
C5 C -0.2141(7) -0.2710(3) -0.0477(5) 0.0457(17) Uani 1 1 d . . .
C6 C -0.2280(7) -0.3267(3) -0.0192(5) 0.0437(17) Uani 1 1 d . . .
C7 C -0.2759(8) -0.4097(3) -0.0053(6) 0.058(2) Uani 1 1 d . . .
C8 C -0.3367(10) -0.4706(4) -0.0279(7) 0.083(3) Uani 1 1 d . . .
H8A H -0.3012 -0.4897 0.0286 0.125 Uiso 1 1 calc R . .
H8B H -0.3129 -0.4929 -0.0569 0.125 Uiso 1 1 calc R . .
H8C H -0.4345 -0.4678 -0.0697 0.125 Uiso 1 1 calc R . .
C9 C -0.2544(7) -0.2226(2) 0.1396(4) 0.0377(15) Uani 1 1 d . . .
C10 C -0.3616(7) -0.2622(3) 0.0792(5) 0.0498(18) Uani 1 1 d . . .
H10 H -0.3527 -0.2934 0.0531 0.060 Uiso 1 1 calc R . .
C11 C -0.4799(8) -0.2531(3) 0.0602(6) 0.056(2) Uani 1 1 d . . .
H11 H -0.5533 -0.2784 0.0198 0.067 Uiso 1 1 calc R . .
C12 C -0.4932(8) -0.2063(3) 0.1004(5) 0.0561(19) Uani 1 1 d . . .
H12 H -0.5748 -0.2021 0.0867 0.067 Uiso 1 1 calc R . .
C13 C -0.3906(7) -0.1669(3) 0.1587(5) 0.0514(18) Uani 1 1 d . . .
H13 H -0.4005 -0.1355 0.1840 0.062 Uiso 1 1 calc R . .
C14 C -0.2693(7) -0.1765(3) 0.1782(5) 0.0414(16) Uani 1 1 d . . .
C15 C -0.1223(7) -0.0907(3) 0.2801(5) 0.0418(16) Uani 1 1 d . . .
C16 C -0.0906(7) -0.0415(3) 0.2582(5) 0.0450(17) Uani 1 1 d . . .
H16 H -0.0843 -0.0431 0.2135 0.054 Uiso 1 1 calc R . .
C17 C -0.0677(8) 0.0110(3) 0.3031(6) 0.057(2) Uani 1 1 d . . .
H17 H -0.0438 0.0444 0.2897 0.069 Uiso 1 1 calc R . .
C18 C -0.0801(9) 0.0135(4) 0.3662(6) 0.068(3) Uani 1 1 d . . .
H18 H -0.0647 0.0486 0.3961 0.082 Uiso 1 1 calc R . .
C19 C -0.1154(9) -0.0360(4) 0.3864(6) 0.070(2) Uani 1 1 d . . .
H19 H -0.1253 -0.0338 0.4291 0.084 Uiso 1 1 calc R . .
C20 C -0.1363(7) -0.0892(3) 0.3436(5) 0.0521(19) Uani 1 1 d . . .
H20 H -0.1591 -0.1227 0.3575 0.062 Uiso 1 1 calc R . .
C21 C -0.0605(6) -0.1727(3) 0.2283(4) 0.0356(14) Uani 1 1 d . . .
C22 C 0.0791(6) -0.1625(3) 0.2718(4) 0.0361(15) Uani 1 1 d . . .
C23 C 0.1664(7) -0.1190(3) 0.3371(5) 0.0451(17) Uani 1 1 d . . .
H23 H 0.1357 -0.0928 0.3559 0.054 Uiso 1 1 calc R . .
C24 C 0.2973(8) -0.1152(3) 0.3732(5) 0.056(2) Uani 1 1 d . . .
H24 H 0.3562 -0.0864 0.4168 0.068 Uiso 1 1 calc R . .
C25 C 0.3417(7) -0.1548(3) 0.3443(5) 0.055(2) Uani 1 1 d . . .
H25 H 0.4304 -0.1519 0.3684 0.066 Uiso 1 1 calc R . .
C26 C 0.2573(7) -0.1979(3) 0.2811(5) 0.0508(18) Uani 1 1 d . . .
H26 H 0.2897 -0.2235 0.2628 0.061 Uiso 1 1 calc R . .
C27 C 0.1236(7) -0.2042(3) 0.2435(5) 0.0399(15) Uani 1 1 d . . .
C28 C 0.0788(6) -0.3117(3) 0.2830(4) 0.0357(14) Uani 1 1 d . . .
C29 C 0.0404(7) -0.3098(3) 0.3330(5) 0.0475(17) Uani 1 1 d . . .
H29 H -0.0331 -0.2863 0.3118 0.057 Uiso 1 1 calc R . .
C30 C 0.1083(8) -0.3422(3) 0.4148(5) 0.0524(19) Uani 1 1 d . . .
H30 H 0.0804 -0.3396 0.4474 0.063 Uiso 1 1 calc R . .
C31 C 0.2155(8) -0.3775(3) 0.4472(5) 0.058(2) Uani 1 1 d . . .
H31 H 0.2600 -0.3989 0.5017 0.069 Uiso 1 1 calc R . .
C32 C 0.2585(8) -0.3819(3) 0.4001(5) 0.0530(19) Uani 1 1 d . . .
H32 H 0.3311 -0.4063 0.4222 0.064 Uiso 1 1 calc R . .
C33 C 0.1919(7) -0.3492(3) 0.3185(5) 0.0391(15) Uani 1 1 d . . .
C34 C 0.2202(6) -0.3486(3) 0.2592(4) 0.0367(15) Uani 1 1 d . . .
C35 C 0.4378(7) -0.4073(3) 0.3478(5) 0.0440(17) Uani 1 1 d . . .
C36 C 0.5493(8) -0.3771(3) 0.4232(5) 0.057(2) Uani 1 1 d . . .
H36 H 0.5489 -0.3364 0.4244 0.069 Uiso 1 1 calc R . .
C37 C 0.6633(8) -0.4085(4) 0.4981(6) 0.069(2) Uani 1 1 d . . .
H37 H 0.7410 -0.3887 0.5491 0.083 Uiso 1 1 calc R . .
C38 C 0.6611(9) -0.4683(4) 0.4966(6) 0.076(3) Uani 1 1 d . . .
H38 H 0.7361 -0.4892 0.5475 0.092 Uiso 1 1 calc R . .
C39 C 0.5501(9) -0.4973(4) 0.4212(6) 0.083(3) Uani 1 1 d . . .
H39 H 0.5509 -0.5380 0.4210 0.099 Uiso 1 1 calc R . .
C40 C 0.4352(8) -0.4679(3) 0.3445(5) 0.067(2) Uani 1 1 d . . .
H40 H 0.3594 -0.4881 0.2928 0.080 Uiso 1 1 calc R . .
C41 C 0.2975(7) -0.3612(3) 0.1894(5) 0.0412(16) Uani 1 1 d . . .
C42 C 0.3700(8) -0.3771(3) 0.1649(6) 0.055(2) Uani 1 1 d . . .
H42 H 0.4473 -0.4008 0.2029 0.066 Uiso 1 1 calc R . .
C43 C 0.3209(9) -0.3558(4) 0.0806(6) 0.065(2) Uani 1 1 d . . .
H43 H 0.3640 -0.3666 0.0600 0.078 Uiso 1 1 calc R . .
C44 C 0.2088(9) -0.3186(3) 0.0261(6) 0.060(2) Uani 1 1 d . . .
H44 H 0.1813 -0.3038 -0.0289 0.072 Uiso 1 1 calc R . .
C45 C 0.1365(8) -0.3027(3) 0.0510(5) 0.0512(18) Uani 1 1 d . . .
H45 H 0.0610 -0.2780 0.0140 0.061 Uiso 1 1 calc R . .
C46 C 0.1832(7) -0.3259(3) 0.1346(5) 0.0402(15) Uani 1 1 d . . .
O1 O -0.3323(8) -0.4274(3) 0.1784(6) 0.118(3) Uani 1 1 d . . .
C47 C -0.1926(13) -0.4375(7) 0.2160(9) 0.133(5) Uani 1 1 d . . .
O2 O -0.5023(12) -0.0936(5) 0.2373(6) 0.179(5) Uani 1 1 d . . .
C48 C -0.6235(17) -0.0697(9) 0.2055(11) 0.179(8) Uani 1 1 d . . .
O3 O 0.0837(16) 0.0143(6) 0.1614(10) 0.183(5) Uani 1 1 d . . .
C49 C 0.039(3) -0.0227(15) 0.111(3) 0.35(2) 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
Ir1 0.03193(16) 0.03097(15) 0.03508(15) 0.00197(11) 0.02122(13) 0.00300(11)
N1 0.041(3) 0.035(3) 0.042(3) 0.009(2) 0.028(3) 0.008(2)
N2 0.035(3) 0.040(3) 0.038(3) 0.003(2) 0.022(3) 0.005(2)
N3 0.046(4) 0.032(3) 0.061(4) -0.002(3) 0.035(3) -0.002(3)
N4 0.042(4) 0.059(4) 0.045(4) -0.015(3) 0.022(3) -0.007(3)
N5 0.029(3) 0.035(3) 0.034(3) 0.002(2) 0.018(3) 0.000(2)
N6 0.033(3) 0.032(3) 0.045(3) 0.000(2) 0.025(3) 0.004(2)
N7 0.031(3) 0.042(3) 0.037(3) 0.006(2) 0.024(3) 0.005(2)
N8 0.039(3) 0.041(3) 0.042(3) 0.005(2) 0.028(3) 0.011(2)
C1 0.063(5) 0.056(5) 0.069(5) 0.015(4) 0.050(5) 0.008(4)
C2 0.076(7) 0.068(6) 0.072(6) 0.029(5) 0.050(6) 0.017(5)
C3 0.081(7) 0.101(8) 0.057(6) 0.037(6) 0.042(6) 0.024(6)
C4 0.061(6) 0.090(6) 0.044(5) 0.002(4) 0.030(5) 0.004(5)
C5 0.042(4) 0.052(4) 0.039(4) 0.000(3) 0.026(4) 0.005(3)
C6 0.038(4) 0.043(4) 0.049(4) -0.003(3) 0.029(4) 0.004(3)
C7 0.053(5) 0.041(4) 0.074(6) -0.005(4) 0.040(5) 0.002(4)
C8 0.083(7) 0.054(5) 0.098(7) -0.024(5) 0.056(6) -0.023(5)
C9 0.037(4) 0.028(3) 0.038(3) 0.000(3) 0.021(3) -0.002(3)
C10 0.043(4) 0.041(4) 0.066(5) -0.011(3) 0.037(4) -0.011(3)
C11 0.043(4) 0.053(4) 0.070(5) -0.003(4) 0.037(4) -0.007(4)
C12 0.039(4) 0.064(5) 0.063(5) -0.003(4) 0.033(4) -0.001(4)
C13 0.039(4) 0.044(4) 0.060(5) 0.001(3) 0.029(4) 0.007(3)
C14 0.037(4) 0.040(4) 0.044(4) 0.002(3) 0.026(3) 0.000(3)
C15 0.035(4) 0.034(4) 0.046(4) -0.004(3) 0.023(3) 0.002(3)
C16 0.037(4) 0.039(4) 0.042(4) 0.002(3) 0.021(3) 0.003(3)
C17 0.046(5) 0.040(4) 0.055(5) 0.001(4) 0.022(4) 0.004(3)
C18 0.050(5) 0.061(6) 0.055(5) -0.013(4) 0.021(5) 0.017(4)
C19 0.068(6) 0.087(7) 0.048(5) -0.014(4) 0.037(5) 0.009(5)
C20 0.052(5) 0.059(5) 0.043(4) -0.009(3) 0.031(4) 0.002(4)
C21 0.032(3) 0.036(3) 0.033(3) 0.003(3) 0.019(3) 0.001(3)
C22 0.031(3) 0.031(3) 0.036(3) 0.002(3) 0.019(3) -0.004(3)
C23 0.033(4) 0.049(4) 0.045(4) -0.001(3) 0.022(3) 0.001(3)
C24 0.043(4) 0.053(5) 0.047(4) 0.002(4) 0.020(4) -0.004(4)
C25 0.032(4) 0.060(5) 0.058(5) 0.003(4) 0.024(4) -0.005(4)
C26 0.040(4) 0.048(4) 0.059(5) -0.002(4) 0.031(4) -0.002(3)
C27 0.040(4) 0.042(4) 0.045(4) 0.006(3) 0.031(4) 0.000(3)
C28 0.035(4) 0.028(3) 0.042(4) -0.008(3) 0.026(3) -0.002(3)
C29 0.049(4) 0.050(4) 0.051(4) 0.006(3) 0.037(4) 0.009(3)
C30 0.056(5) 0.063(5) 0.053(4) 0.009(4) 0.043(4) 0.009(4)
C31 0.064(5) 0.062(5) 0.045(4) 0.018(4) 0.037(4) 0.017(4)
C32 0.057(5) 0.055(5) 0.050(4) 0.014(4) 0.037(4) 0.017(4)
C33 0.038(4) 0.037(4) 0.043(4) -0.002(3) 0.028(3) 0.001(3)
C34 0.033(4) 0.033(3) 0.036(4) -0.004(3) 0.021(3) -0.002(3)
C35 0.038(4) 0.044(4) 0.041(4) 0.003(3) 0.024(3) 0.008(3)
C36 0.054(5) 0.044(4) 0.053(5) -0.004(3) 0.028(4) 0.000(4)
C37 0.049(5) 0.077(6) 0.045(5) -0.009(4) 0.017(4) -0.004(4)
C38 0.056(5) 0.071(6) 0.047(5) 0.003(4) 0.013(4) 0.023(5)
C39 0.063(6) 0.055(5) 0.066(6) 0.003(4) 0.018(5) 0.023(4)
C40 0.049(5) 0.049(5) 0.053(5) -0.006(4) 0.015(4) 0.006(4)
C41 0.042(4) 0.044(4) 0.045(4) 0.004(3) 0.033(4) 0.008(3)
C42 0.055(5) 0.061(5) 0.061(5) 0.004(4) 0.043(4) 0.012(4)
C43 0.073(6) 0.074(6) 0.082(6) 0.007(5) 0.065(6) 0.013(5)
C44 0.078(6) 0.066(5) 0.065(5) 0.005(4) 0.060(5) 0.010(4)
C45 0.059(5) 0.050(4) 0.048(4) 0.009(3) 0.038(4) 0.008(4)
C46 0.041(4) 0.040(4) 0.047(4) 0.004(3) 0.033(4) 0.005(3)
O1 0.097(6) 0.120(6) 0.155(8) -0.019(5) 0.092(6) 0.000(5)
C47 0.090(9) 0.187(14) 0.104(9) 0.019(9) 0.059(8) -0.035(9)
O2 0.188(10) 0.277(13) 0.117(7) 0.076(8) 0.121(8) 0.137(10)
C48 0.149(15) 0.28(2) 0.137(13) 0.066(14) 0.108(13) 0.080(15)
O3 0.221(15) 0.148(10) 0.222(14) 0.010(9) 0.167(13) 0.043(10)
C49 0.23(3) 0.28(4) 0.48(5) -0.15(3) 0.22(4) -0.08(3)

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C28 2.013(6) . ?
Ir1 C27 2.026(7) . ?
Ir1 N5 2.031(5) . ?
Ir1 N7 2.040(5) . ?
Ir1 N2 2.112(5) . ?
Ir1 N1 2.173(5) . ?
N1 C1 1.338(8) . ?
N1 C5 1.350(8) . ?
N2 C6 1.330(8) . ?
N2 N3 1.359(7) . ?
N3 C7 1.326(9) . ?
N4 C7 1.344(10) . ?
N4 C6 1.352(8) . ?
N5 C21 1.352(7) . ?
N5 C9 1.382(8) . ?
N6 C21 1.364(8) . ?
N6 C14 1.405(8) . ?
N6 C15 1.441(8) . ?
N7 C34 1.347(8) . ?
N7 C46 1.382(8) . ?
N8 C34 1.364(8) . ?
N8 C41 1.387(8) . ?
N8 C35 1.446(8) . ?
C1 C2 1.405(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.367(13) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(13) . ?
C3 H3 0.9300 . ?
C4 C5 1.394(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.451(9) . ?
C7 C8 1.516(10) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.386(9) . ?
C9 C10 1.399(9) . ?
C10 C11 1.366(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.405(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.364(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.400(9) . ?
C13 H13 0.9300 . ?
C15 C20 1.373(10) . ?
C15 C16 1.368(9) . ?
C16 C17 1.391(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.348(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.443(8) . ?
C22 C23 1.397(9) . ?
C22 C27 1.417(9) . ?
C23 C24 1.367(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.393(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.367(10) . ?
C25 H25 0.9300 . ?
C26 C27 1.396(9) . ?
C26 H26 0.9300 . ?
C28 C29 1.378(9) . ?
C28 C33 1.436(9) . ?
C29 C30 1.397(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.365(10) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(10) . ?
C31 H31 0.9300 . ?
C32 C33 1.401(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.439(9) . ?
C35 C36 1.371(9) . ?
C35 C40 1.385(9) . ?
C36 C37 1.393(10) . ?
C36 H36 0.9300 . ?
C37 C38 1.367(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.354(11) . ?
C38 H38 0.9300 . ?
C39 C40 1.386(10) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C46 1.378(9) . ?
C41 C42 1.386(9) . ?
C42 C43 1.381(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.386(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.389(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.397(9) . ?
C45 H45 0.9300 . ?
O1 C47 1.481(14) . ?
O2 C48 1.387(16) . ?
O3 C49 1.12(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
C28 Ir1 C27 86.1(2) . . ?
C28 Ir1 N5 92.4(2) . . ?
C27 Ir1 N5 79.4(2) . . ?
C28 Ir1 N7 80.3(2) . . ?
C27 Ir1 N7 93.0(2) . . ?
N5 Ir1 N7 169.8(2) . . ?
C28 Ir1 N2 97.2(2) . . ?
C27 Ir1 N2 176.6(2) . . ?
N5 Ir1 N2 99.7(2) . . ?
N7 Ir1 N2 88.2(2) . . ?
C28 Ir1 N1 173.0(2) . . ?
C27 Ir1 N1 100.9(2) . . ?
N5 Ir1 N1 89.7(2) . . ?
N7 Ir1 N1 98.4(2) . . ?
N2 Ir1 N1 75.8(2) . . ?
C1 N1 C5 118.6(6) . . ?
C1 N1 Ir1 125.7(5) . . ?
C5 N1 Ir1 115.6(4) . . ?
C6 N2 N3 108.2(5) . . ?
C6 N2 Ir1 116.0(4) . . ?
N3 N2 Ir1 135.5(4) . . ?
C7 N3 N2 103.1(6) . . ?
C7 N4 C6 100.7(6) . . ?
C21 N5 C9 107.9(5) . . ?
C21 N5 Ir1 115.4(4) . . ?
C9 N5 Ir1 136.4(4) . . ?
C21 N6 C14 107.6(5) . . ?
C21 N6 C15 127.7(5) . . ?
C14 N6 C15 124.4(5) . . ?
C34 N7 C46 106.8(5) . . ?
C34 N7 Ir1 114.1(4) . . ?
C46 N7 Ir1 138.7(4) . . ?
C34 N8 C41 107.0(5) . . ?
C34 N8 C35 127.8(5) . . ?
C41 N8 C35 125.0(5) . . ?
N1 C1 C2 121.4(8) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C3 C2 C1 119.8(8) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C2 C3 C4 118.9(8) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.2(8) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.0(7) . . ?
N1 C5 C6 114.0(6) . . ?
C4 C5 C6 124.0(7) . . ?
N2 C6 N4 112.1(6) . . ?
N2 C6 C5 118.3(6) . . ?
N4 C6 C5 129.6(7) . . ?
N3 C7 N4 115.9(7) . . ?
N3 C7 C8 121.9(8) . . ?
N4 C7 C8 122.2(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N5 C9 C14 108.4(5) . . ?
N5 C9 C10 131.0(6) . . ?
C14 C9 C10 120.6(6) . . ?
C11 C10 C9 117.3(7) . . ?
C11 C10 H10 121.4 . . ?
C9 C10 H10 121.4 . . ?
C10 C11 C12 121.5(7) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 122.2(7) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 116.1(7) . . ?
C12 C13 H13 122.0 . . ?
C14 C13 H13 122.0 . . ?
C9 C14 C13 122.3(6) . . ?
C9 C14 N6 106.4(6) . . ?
C13 C14 N6 131.2(6) . . ?
C20 C15 C16 121.5(6) . . ?
C20 C15 N6 119.0(6) . . ?
C16 C15 N6 119.5(6) . . ?
C15 C16 C17 119.5(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.2(8) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.1(8) . . ?
C17 C18 H18 119.9 . . ?
C19 C18 H18 119.9 . . ?
C18 C19 C20 120.8(8) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 H19 119.6 . . ?
C15 C20 C19 118.0(8) . . ?
C15 C20 H20 121.0 . . ?
C19 C20 H20 121.0 . . ?
N5 C21 N6 109.6(5) . . ?
N5 C21 C22 117.1(6) . . ?
N6 C21 C22 133.3(6) . . ?
C23 C22 C27 121.7(6) . . ?
C23 C22 C21 126.3(6) . . ?
C27 C22 C21 111.9(5) . . ?
C24 C23 C22 119.6(7) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 119.4(7) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 121.3(7) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 121.5(7) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 116.4(6) . . ?
C26 C27 Ir1 127.6(5) . . ?
C22 C27 Ir1 115.7(5) . . ?
C29 C28 C33 116.6(6) . . ?
C29 C28 Ir1 127.9(5) . . ?
C33 C28 Ir1 115.4(5) . . ?
C28 C29 C30 122.0(7) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 120.3(7) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 120.7(7) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.4(7) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C28 120.9(6) . . ?
C32 C33 C34 127.6(6) . . ?
C28 C33 C34 111.5(6) . . ?
N7 C34 N8 110.4(5) . . ?
N7 C34 C33 118.4(6) . . ?
N8 C34 C33 131.2(6) . . ?
C36 C35 C40 121.9(6) . . ?
C36 C35 N8 119.1(6) . . ?
C40 C35 N8 119.0(6) . . ?
C35 C36 C37 118.7(7) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 120.0(8) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C37 120.3(8) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 121.7(8) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C35 C40 C39 117.4(7) . . ?
C35 C40 H40 121.3 . . ?
C39 C40 H40 121.3 . . ?
C46 C41 C42 123.0(7) . . ?
C46 C41 N8 107.1(6) . . ?
C42 C41 N8 129.9(6) . . ?
C43 C42 C41 116.2(7) . . ?
C43 C42 H42 121.9 . . ?
C41 C42 H42 121.9 . . ?
C42 C43 C44 121.6(7) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C45 122.1(7) . . ?
C43 C44 H44 119.0 . . ?
C45 C44 H44 119.0 . . ?
C46 C45 C44 116.4(7) . . ?
C46 C45 H45 121.8 . . ?
C44 C45 H45 121.8 . . ?
C41 C46 N7 108.6(6) . . ?
C41 C46 C45 120.7(6) . . ?
N7 C46 C45 130.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.32
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 966724'