# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


#######################################################################
#
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#                                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. 
# 
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#  fide research purposes only. It may contain copyright material 
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data_3
_database_code_depnum_ccdc_archive 'CCDC 676763'

# Start Validation Reply Form ================================================

_vrf_PLAT220_3                   
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.66 Ratio.
RESPONSE: One methyl group (C15) of one 3,5-dimethylpyrazolyl moiety
shows moderate rotolibrations.This 3,5-dimethylpyrazolyl moiety (N5, N6,
C11, C12, C13, Me-C14 and Me-C15) also presents slight librations along
the crystallographic b-axis.
;

_vrf_PLAT222_3                   
;
PROBLEM: Large Non-Solvent H Ueq(max)/Ueq(min) ... 4.95 Ratio
RESPONSE: Hydrogen atoms (H15A, H15B and H15C) bonded to C15. See PLAT220
for explanation.
;

_vrf_PLAT154_3                   
;
PROBLEM: The su's on the Cell Angles are Equal (x 10000) ... 100 Deg.
RESPONSE: This is correct
;

_vrf_PLAT410_3                   
;
PROBLEM: Short Intra H...H Contact H31 ... H37 ... 1.98 Ang.
RESPONSE: The aromatic hydrogen atoms were included in calculated
positions. Therefore, they are not real positions. In addition the
intramolecular contact between the aromatic neighbouring phenyl
hydrogen atoms H31 and H37 is only slightly short: 1.98 Ang. Short
contacts are defined using a van der Waals radius of 1.2 Ang.
For intramolecular contacts alerts are generated for
contacts less than 2.0 Ang.
;

_vrf_PLAT602_3                   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure !
RESPONSE: The structure must contain something of solvent highly
disordered in the voids. Nevertheless the content of this one is
scarce since largest difference peak and hole are respectively 3.179
and -5.099 e/Ang^3^
;


# end Validation Reply Form ==================================================



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H40 B Ir N8'
_chemical_formula_sum            'C37 H40 B Ir N8'
_chemical_formula_weight         799.78

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           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                   8.6033(4)
_cell_length_b                   10.1856(5)
_cell_length_c                   22.8839(12)
_cell_angle_alpha                91.5241(10)
_cell_angle_beta                 99.3171(10)
_cell_angle_gamma                102.172(1)
_cell_volume                     1930.53(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    136(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      30.55

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800
_exptl_absorpt_coefficient_mu    3.493
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2664
_exptl_absorpt_correction_T_max  0.3291
_exptl_absorpt_process_details   
;
SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
X-ray Solutions, Madison, Wisconsin, USA.
;

_diffrn_ambient_temperature      136(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-Nonius X8kappa APEX II CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            56043
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.71
_diffrn_reflns_theta_max         30.58
_reflns_number_total             11771
_reflns_number_gt                11517
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker (2006). APEX 2. Version 2.1.'
_computing_cell_refinement       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_reduction        'Bruker (2006). APEX 2. Version 2.1.'
_computing_structure_solution    'Bruker (2006). APEX 2. Version 2.1.'
_computing_structure_refinement  'XL, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL v. 6.14 (Bruker, 2003)'

_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.


The asymmetric unit of the structure is formed by Ir(II) hydrido
tris(3,5-dimethylpyrazolyl)borate diphenyl 2,2'-bipyridyl carbene complex.

All the non-hydrogen atoms were refined with anisotropic displacement
parameters. Some few reflections to low angle that present values very
below their calculated values, possibly partially covered for "beam stopper"
were eliminated at the end of the refinement (OMIT command).

The hydrogen atoms were included from calculated positions and refined
riding on their respective carbon atoms with isotropic displacement
parameters.

The highest residual peaks, those above 3.179 e/\%A^3^ (8 peaks between
3.18 and 0.83 e/\%A^3^) were located close to the Iridium metal center
and heve no chemical sense.
;

_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^)+(0.0000P)^2^+6.6388P] 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         11771
_refine_ls_number_parameters     424
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0382
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.085
_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 0.550269(16) 0.886055(13) 0.724524(5) 0.01456(4) Uani 1 1 d U . .
N1 N 0.4575(4) 1.0445(3) 0.75853(13) 0.0212(6) Uani 1 1 d U . .
N2 N 0.4412(4) 1.0451(4) 0.81731(15) 0.0294(7) Uani 1 1 d U . .
N3 N 0.3846(4) 0.7552(3) 0.77085(13) 0.0212(6) Uani 1 1 d U . .
N4 N 0.3803(4) 0.7960(4) 0.82817(13) 0.0263(7) Uani 1 1 d U . .
N5 N 0.7192(4) 0.9079(4) 0.80703(13) 0.0260(7) Uani 1 1 d U . .
N6 N 0.6620(4) 0.9299(5) 0.85806(15) 0.0427(11) Uani 1 1 d U . .
N7 N 0.6376(3) 0.6948(3) 0.64193(13) 0.0175(5) Uani 1 1 d DU . .
H7N H 0.6099 0.7501 0.6152 0.021 Uiso 1 1 d RD . .
N8 N 0.6734(4) 0.6936(3) 0.53090(14) 0.0246(6) Uani 1 1 d U . .
C1 C 0.4098(5) 1.1515(4) 0.73639(19) 0.0268(8) Uani 1 1 d U . .
C2 C 0.3643(6) 1.2244(5) 0.7816(3) 0.0441(12) Uani 1 1 d U . .
H2 H 0.3274 1.3059 0.7782 0.053 Uiso 1 1 d R . .
C3 C 0.3842(6) 1.1544(5) 0.8310(2) 0.0444(12) Uani 1 1 d U . .
C4 C 0.4064(5) 1.1848(4) 0.6731(2) 0.0294(8) Uani 1 1 d U . .
H4A H 0.4920 1.1522 0.6576 0.044 Uiso 1 1 d R . .
H4B H 0.4237 1.2825 0.6705 0.044 Uiso 1 1 d R . .
H4C H 0.3014 1.1415 0.6497 0.044 Uiso 1 1 d R . .
C5 C 0.3512(9) 1.1858(8) 0.8918(3) 0.076(2) Uani 1 1 d U . .
H5A H 0.2673 1.1131 0.9019 0.054 Uiso 1 1 d R . .
H5B H 0.3146 1.2706 0.8922 0.054 Uiso 1 1 d R . .
H5C H 0.4502 1.1943 0.9210 0.054 Uiso 1 1 d R . .
C6 C 0.2870(5) 0.6330(4) 0.75897(18) 0.0259(7) Uani 1 1 d U . .
C7 C 0.2212(6) 0.5930(5) 0.8098(2) 0.0400(11) Uani 1 1 d U . .
H7 H 0.1494 0.5105 0.8141 0.048 Uiso 1 1 d R . .
C8 C 0.2820(6) 0.6979(5) 0.85196(19) 0.0378(10) Uani 1 1 d U . .
C9 C 0.2566(5) 0.5568(4) 0.7006(2) 0.0309(8) Uani 1 1 d U . .
H9A H 0.3158 0.6108 0.6731 0.046 Uiso 1 1 d R . .
H9B H 0.1408 0.5371 0.6846 0.046 Uiso 1 1 d R . .
H9C H 0.2932 0.4723 0.7055 0.046 Uiso 1 1 d R . .
C10 C 0.2496(9) 0.7128(8) 0.9143(2) 0.069(2) Uani 1 1 d U . .
H10A H 0.3089 0.6580 0.9400 0.104 Uiso 1 1 d R . .
H10B H 0.1337 0.6827 0.9144 0.104 Uiso 1 1 d R . .
H10C H 0.2851 0.8075 0.9289 0.104 Uiso 1 1 d R . .
C11 C 0.8767(5) 0.9090(6) 0.82163(19) 0.0445(13) Uani 1 1 d U . .
C12 C 0.9196(7) 0.9313(11) 0.8829(2) 0.097(3) Uani 1 1 d U . .
H12 H 1.0233 0.9357 0.9057 0.067 Uiso 1 1 d R . .
C13 C 0.7825(7) 0.9457(11) 0.9044(2) 0.097(3) Uani 1 1 d U . .
C14 C 0.9839(5) 0.8924(6) 0.77848(19) 0.0381(11) Uani 1 1 d U . .
H14A H 0.9188 0.8664 0.7390 0.057 Uiso 1 1 d R . .
H14B H 1.0425 0.8223 0.7908 0.057 Uiso 1 1 d R . .
H14C H 1.0612 0.9776 0.7772 0.057 Uiso 1 1 d R . .
C15 C 0.7570(9) 0.9737(17) 0.9669(3) 0.178(7) Uani 1 1 d U . .
H15A H 0.6411 0.9605 0.9676 0.067 Uiso 1 1 d R . .
H15B H 0.8106 1.0667 0.9804 0.067 Uiso 1 1 d R . .
H15C H 0.8026 0.9119 0.9932 0.067 Uiso 1 1 d R . .
C16 C 0.6257(4) 0.7272(4) 0.69892(15) 0.0191(6) Uani 1 1 d U . .
C17 C 0.6640(5) 0.6277(4) 0.73864(19) 0.0302(8) Uani 1 1 d U . .
H17 H 0.6578 0.6406 0.7794 0.036 Uiso 1 1 d R . .
C18 C 0.7091(6) 0.5153(5) 0.7200(2) 0.0351(9) Uani 1 1 d U . .
H18 H 0.7306 0.4507 0.7476 0.042 Uiso 1 1 d R . .
C19 C 0.7242(5) 0.4934(4) 0.6604(2) 0.0312(8) Uani 1 1 d U . .
H19 H 0.7587 0.4164 0.6476 0.037 Uiso 1 1 d R . .
C20 C 0.6879(4) 0.5863(4) 0.62151(17) 0.0215(7) Uani 1 1 d U . .
C21 C 0.6998(4) 0.5836(4) 0.55757(17) 0.0225(7) Uani 1 1 d U . .
C22 C 0.7387(5) 0.4749(4) 0.5288(2) 0.0321(9) Uani 1 1 d U . .
H22 H 0.7561 0.3981 0.5494 0.039 Uiso 1 1 d R . .
C23 C 0.7511(6) 0.4834(5) 0.4692(2) 0.0372(10) Uani 1 1 d U . .
H23 H 0.7778 0.4120 0.4481 0.045 Uiso 1 1 d R . .
C24 C 0.7243(5) 0.5960(5) 0.4412(2) 0.0344(9) Uani 1 1 d U . .
H24 H 0.7316 0.6036 0.4004 0.041 Uiso 1 1 d R . .
C25 C 0.6864(5) 0.6987(4) 0.47354(18) 0.0287(8) Uani 1 1 d U . .
H25 H 0.6688 0.7766 0.4539 0.034 Uiso 1 1 d R . .
C26 C 0.7227(4) 1.0250(3) 0.69287(15) 0.0171(6) Uani 1 1 d U . .
C27 C 0.7928(4) 1.1439(4) 0.72921(17) 0.0238(7) Uani 1 1 d U . .
H27 H 0.7530 1.1573 0.7648 0.029 Uiso 1 1 d R . .
C28 C 0.9171(5) 1.2420(4) 0.7151(2) 0.0282(8) Uani 1 1 d U . .
H28 H 0.9619 1.3193 0.7414 0.034 Uiso 1 1 d R . .
C29 C 0.9768(5) 1.2282(4) 0.6631(2) 0.0291(8) Uani 1 1 d U . .
H29 H 1.0597 1.2965 0.6528 0.035 Uiso 1 1 d R . .
C30 C 0.9128(4) 1.1126(4) 0.62645(17) 0.0253(7) Uani 1 1 d U . .
H30 H 0.9532 1.1005 0.5909 0.030 Uiso 1 1 d R . .
C31 C 0.7894(4) 1.0139(4) 0.64143(15) 0.0194(6) Uani 1 1 d U . .
H31 H 0.7485 0.9353 0.6156 0.023 Uiso 1 1 d R . .
C32 C 0.3783(4) 0.8713(3) 0.64910(14) 0.0167(6) Uani 1 1 d U . .
C33 C 0.2141(4) 0.8472(4) 0.65496(16) 0.0211(6) Uani 1 1 d U . .
H33 H 0.1873 0.8374 0.6935 0.025 Uiso 1 1 d R . .
C34 C 0.0904(5) 0.8373(4) 0.60704(18) 0.0280(8) Uani 1 1 d U . .
H34 H -0.0183 0.8187 0.6134 0.034 Uiso 1 1 d R . .
C35 C 0.1222(5) 0.8540(4) 0.54981(18) 0.0288(8) Uani 1 1 d U . .
H35 H 0.0373 0.8482 0.5170 0.035 Uiso 1 1 d R . .
C36 C 0.2828(5) 0.8797(4) 0.54211(16) 0.0260(7) Uani 1 1 d U . .
H36 H 0.3083 0.8917 0.5035 0.031 Uiso 1 1 d R . .
C37 C 0.4067(4) 0.8878(4) 0.59059(15) 0.0200(6) Uani 1 1 d U . .
H37 H 0.5150 0.9053 0.5838 0.024 Uiso 1 1 d R . .
B1 B 0.4835(6) 0.9320(6) 0.85557(19) 0.0330(10) Uani 1 1 d U . .
H1 H 0.4623 0.9474 0.8966 0.040 Uiso 1 1 d 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
Ir1 0.01454(6) 0.01793(6) 0.01071(5) 0.00010(4) 0.00371(4) 0.00138(4)
N1 0.0210(14) 0.0226(14) 0.0191(13) -0.0050(11) 0.0082(11) -0.0006(11)
N2 0.0261(16) 0.0360(18) 0.0216(15) -0.0132(12) 0.0123(13) -0.0077(13)
N3 0.0227(14) 0.0258(15) 0.0157(13) 0.0047(11) 0.0072(11) 0.0034(11)
N4 0.0241(15) 0.0409(18) 0.0136(13) 0.0047(12) 0.0068(12) 0.0032(13)
N5 0.0213(14) 0.0431(19) 0.0121(13) 0.0013(12) 0.0046(11) 0.0024(13)
N6 0.0212(16) 0.090(3) 0.0110(14) -0.0043(17) 0.0019(12) 0.0015(18)
N7 0.0181(13) 0.0151(12) 0.0203(13) 0.0009(10) 0.0062(11) 0.0037(10)
N8 0.0251(15) 0.0257(15) 0.0231(15) -0.0025(12) 0.0057(12) 0.0051(12)
C1 0.0205(17) 0.0203(16) 0.039(2) -0.0051(14) 0.0130(15) -0.0007(13)
C2 0.044(3) 0.031(2) 0.061(3) -0.014(2) 0.028(2) 0.0048(19)
C3 0.044(3) 0.046(3) 0.044(3) -0.021(2) 0.024(2) 0.001(2)
C4 0.0281(19) 0.0211(17) 0.043(2) 0.0068(15) 0.0123(17) 0.0082(14)
C5 0.061(5) 0.035(5) 0.057(4) -0.015(4) 0.019(4) 0.011(4)
C6 0.0251(17) 0.0232(17) 0.0312(19) 0.0079(14) 0.0118(15) 0.0032(14)
C7 0.041(2) 0.041(2) 0.036(2) 0.0126(18) 0.017(2) -0.0042(19)
C8 0.037(2) 0.052(3) 0.0241(19) 0.0139(18) 0.0144(18) 0.001(2)
C9 0.033(2) 0.0189(17) 0.040(2) -0.0012(15) 0.0137(18) -0.0023(15)
C10 0.054(4) 0.078(5) 0.037(2) -0.008(3) 0.005(3) -0.005(4)
C11 0.0199(18) 0.093(4) 0.0184(18) 0.006(2) 0.0018(15) 0.008(2)
C12 0.026(2) 0.097(4) 0.021(2) -0.003(4) -0.004(2) 0.020(4)
C13 0.030(3) 0.098(4) 0.014(2) -0.010(4) -0.0029(3) 0.018(4)
C14 0.0195(18) 0.090(3) 0.025(2) 0.008(2) 0.0016(3) 0.009(2)
C15 0.067(4) 0.098(2) 0.015(3) -0.005(6) -0.005(3) 0.021(4)
C16 0.0171(15) 0.0211(15) 0.0192(15) 0.0020(12) 0.0056(12) 0.0023(12)
C17 0.034(2) 0.034(2) 0.0287(19) 0.0133(16) 0.0124(17) 0.0142(17)
C18 0.043(2) 0.033(2) 0.038(2) 0.0176(18) 0.016(2) 0.0185(19)
C19 0.036(2) 0.0242(18) 0.038(2) 0.0038(16) 0.0126(18) 0.0123(16)
C20 0.0205(16) 0.0174(15) 0.0275(17) -0.0009(12) 0.0071(14) 0.0045(12)
C21 0.0190(15) 0.0204(16) 0.0273(17) -0.0071(13) 0.0073(13) 0.0012(12)
C22 0.033(2) 0.0244(18) 0.040(2) -0.0082(16) 0.0119(18) 0.0055(16)
C23 0.036(2) 0.034(2) 0.042(2) -0.0160(18) 0.0156(19) 0.0046(18)
C24 0.033(2) 0.039(2) 0.030(2) -0.0130(16) 0.0122(17) 0.0016(17)
C25 0.0284(19) 0.033(2) 0.0249(18) -0.0060(15) 0.0072(15) 0.0066(16)
C26 0.0146(14) 0.0180(14) 0.0187(15) 0.0017(11) 0.0045(11) 0.0025(11)
C27 0.0196(16) 0.0246(17) 0.0255(17) -0.0046(13) 0.0074(14) -0.0010(13)
C28 0.0185(16) 0.0216(17) 0.042(2) -0.0071(15) 0.0075(15) -0.0014(13)
C29 0.0222(17) 0.0220(17) 0.043(2) 0.0047(15) 0.0113(16) -0.0007(14)
C30 0.0203(16) 0.0309(19) 0.0254(18) 0.0045(14) 0.0099(14) 0.0025(14)
C31 0.0184(15) 0.0208(15) 0.0186(15) 0.0001(12) 0.0054(12) 0.0018(12)
C32 0.0172(14) 0.0173(14) 0.0148(14) -0.0017(11) 0.0026(11) 0.0026(11)
C33 0.0178(15) 0.0264(17) 0.0192(15) 0.0013(13) 0.0058(12) 0.0033(13)
C34 0.0167(16) 0.038(2) 0.0276(19) 0.0003(16) 0.0029(14) 0.0036(15)
C35 0.0217(17) 0.040(2) 0.0223(17) -0.0014(15) -0.0040(14) 0.0075(16)
C36 0.0252(17) 0.038(2) 0.0153(15) 0.0002(14) 0.0022(13) 0.0090(15)
C37 0.0171(15) 0.0267(17) 0.0166(15) 0.0003(12) 0.0039(12) 0.0053(13)
B1 0.025(2) 0.056(3) 0.0138(17) -0.0055(17) 0.0066(15) -0.0027(19)

_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 C16 1.974(4) . ?
Ir1 C26 2.060(3) . ?
Ir1 C32 2.063(3) . ?
Ir1 N1 2.127(3) . ?
Ir1 N5 2.163(3) . ?
Ir1 N3 2.167(3) . ?
N1 C1 1.328(5) . ?
N1 N2 1.375(4) . ?
N2 C3 1.356(6) . ?
N2 B1 1.534(7) . ?
N3 C6 1.340(5) . ?
N3 N4 1.374(4) . ?
N4 C8 1.354(5) . ?
N4 B1 1.535(6) . ?
N5 C11 1.340(5) . ?
N5 N6 1.370(4) . ?
N6 C13 1.337(6) . ?
N6 B1 1.532(6) . ?
N7 C16 1.362(4) . ?
N7 C20 1.367(4) . ?
N7 H7N 0.8800 . ?
N8 C21 1.333(5) . ?
N8 C25 1.337(5) . ?
C1 C2 1.410(6) . ?
C1 C4 1.493(6) . ?
C2 C3 1.360(8) . ?
C2 H2 0.9500 . ?
C3 C5 1.503(7) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.407(5) . ?
C6 C9 1.484(6) . ?
C7 C8 1.375(7) . ?
C7 H7 0.9500 . ?
C8 C10 1.506(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.391(7) . ?
C11 C14 1.485(6) . ?
C12 C13 1.382(8) . ?
C12 H12 0.9500 . ?
C13 C15 1.511(8) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.434(5) . ?
C17 C18 1.364(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.483(5) . ?
C21 C22 1.400(5) . ?
C22 C23 1.389(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.372(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.402(5) . ?
C26 C27 1.414(5) . ?
C27 C28 1.387(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C37 1.408(5) . ?
C32 C33 1.411(5) . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.392(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(5) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
B1 H1 1.0000 . ?

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
C16 Ir1 C26 95.38(14) . . ?
C16 Ir1 C32 93.19(14) . . ?
C26 Ir1 C32 94.93(13) . . ?
C16 Ir1 N1 174.08(13) . . ?
C26 Ir1 N1 90.12(12) . . ?
C32 Ir1 N1 88.50(13) . . ?
C16 Ir1 N5 90.44(14) . . ?
C26 Ir1 N5 86.79(13) . . ?
C32 Ir1 N5 175.82(13) . . ?
N1 Ir1 N5 87.69(13) . . ?
C16 Ir1 N3 88.87(13) . . ?
C26 Ir1 N3 171.35(13) . . ?
C32 Ir1 N3 92.34(13) . . ?
N1 Ir1 N3 85.39(12) . . ?
N5 Ir1 N3 85.65(12) . . ?
C1 N1 N2 107.4(3) . . ?
C1 N1 Ir1 135.1(3) . . ?
N2 N1 Ir1 117.5(3) . . ?
C3 N2 N1 109.0(4) . . ?
C3 N2 B1 130.6(4) . . ?
N1 N2 B1 120.4(3) . . ?
C6 N3 N4 107.6(3) . . ?
C6 N3 Ir1 135.3(3) . . ?
N4 N3 Ir1 116.9(2) . . ?
C8 N4 N3 109.1(3) . . ?
C8 N4 B1 130.7(3) . . ?
N3 N4 B1 120.1(3) . . ?
C11 N5 N6 108.1(3) . . ?
C11 N5 Ir1 134.8(3) . . ?
N6 N5 Ir1 117.1(3) . . ?
C13 N6 N5 109.4(4) . . ?
C13 N6 B1 130.4(4) . . ?
N5 N6 B1 120.2(3) . . ?
C16 N7 C20 127.4(3) . . ?
C16 N7 H7N 116.3 . . ?
C20 N7 H7N 116.3 . . ?
C21 N8 C25 117.1(3) . . ?
N1 C1 C2 109.2(4) . . ?
N1 C1 C4 123.7(3) . . ?
C2 C1 C4 127.1(4) . . ?
C3 C2 C1 106.0(4) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
N2 C3 C2 108.4(4) . . ?
N2 C3 C5 123.1(6) . . ?
C2 C3 C5 128.5(5) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 109.0(4) . . ?
N3 C6 C9 123.6(3) . . ?
C7 C6 C9 127.4(4) . . ?
C8 C7 C6 105.9(4) . . ?
C8 C7 H7 127.0 . . ?
C6 C7 H7 127.0 . . ?
N4 C8 C7 108.4(4) . . ?
N4 C8 C10 122.1(5) . . ?
C7 C8 C10 129.5(4) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 108.0(4) . . ?
N5 C11 C14 124.7(4) . . ?
C12 C11 C14 127.3(4) . . ?
C13 C12 C11 107.0(5) . . ?
C13 C12 H12 126.5 . . ?
C11 C12 H12 126.5 . . ?
N6 C13 C12 107.6(5) . . ?
N6 C13 C15 121.8(6) . . ?
C12 C13 C15 130.7(6) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N7 C16 C17 112.4(3) . . ?
N7 C16 Ir1 124.7(3) . . ?
C17 C16 Ir1 122.8(3) . . ?
C18 C17 C16 122.3(4) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C19 121.0(4) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C20 C19 C18 117.9(4) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 N7 118.8(3) . . ?
C19 C20 C21 126.3(3) . . ?
N7 C20 C21 114.8(3) . . ?
N8 C21 C22 123.7(4) . . ?
N8 C21 C20 114.3(3) . . ?
C22 C21 C20 122.0(4) . . ?
C23 C22 C21 117.7(4) . . ?
C23 C22 H22 121.2 . . ?
C21 C22 H22 121.2 . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 118.8(4) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
N8 C25 C24 123.4(4) . . ?
N8 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C31 C26 C27 114.5(3) . . ?
C31 C26 Ir1 128.6(3) . . ?
C27 C26 Ir1 116.7(2) . . ?
C28 C27 C26 122.8(3) . . ?
C28 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 118.5(3) . . ?
C30 C29 H29 120.8 . . ?
C28 C29 H29 120.8 . . ?
C29 C30 C31 120.4(3) . . ?
C29 C30 H30 119.8 . . ?
C31 C30 H30 119.8 . . ?
C30 C31 C26 123.1(3) . . ?
C30 C31 H31 118.4 . . ?
C26 C31 H31 118.4 . . ?
C37 C32 C33 114.5(3) . . ?
C37 C32 Ir1 126.7(2) . . ?
C33 C32 Ir1 118.8(2) . . ?
C34 C33 C32 122.9(3) . . ?
C34 C33 H33 118.5 . . ?
C32 C33 H33 118.5 . . ?
C33 C34 C35 121.2(3) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C34 C35 C36 117.7(4) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 H35 121.1 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C32 122.9(3) . . ?
C36 C37 H37 118.5 . . ?
C32 C37 H37 118.5 . . ?
N6 B1 N2 109.6(4) . . ?
N6 B1 N4 108.8(4) . . ?
N2 B1 N4 109.6(3) . . ?
N6 B1 H1 109.6 . . ?
N2 B1 H1 109.6 . . ?
N4 B1 H1 109.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 Ir1 N1 C1 51.6(4) . . . . ?
C32 Ir1 N1 C1 -43.3(4) . . . . ?
N5 Ir1 N1 C1 138.4(4) . . . . ?
N3 Ir1 N1 C1 -135.8(4) . . . . ?
C26 Ir1 N1 N2 -127.3(3) . . . . ?
C32 Ir1 N1 N2 137.8(3) . . . . ?
N5 Ir1 N1 N2 -40.5(3) . . . . ?
N3 Ir1 N1 N2 45.3(3) . . . . ?
C1 N1 N2 C3 -0.5(4) . . . . ?
Ir1 N1 N2 C3 178.7(3) . . . . ?
C1 N1 N2 B1 178.8(3) . . . . ?
Ir1 N1 N2 B1 -2.0(4) . . . . ?
C16 Ir1 N3 C6 -41.5(4) . . . . ?
C32 Ir1 N3 C6 51.7(4) . . . . ?
N1 Ir1 N3 C6 140.0(4) . . . . ?
N5 Ir1 N3 C6 -132.0(4) . . . . ?
C16 Ir1 N3 N4 132.6(3) . . . . ?
C32 Ir1 N3 N4 -134.3(3) . . . . ?
N1 Ir1 N3 N4 -46.0(3) . . . . ?
N5 Ir1 N3 N4 42.1(3) . . . . ?
C6 N3 N4 C8 1.0(5) . . . . ?
Ir1 N3 N4 C8 -174.7(3) . . . . ?
C6 N3 N4 B1 178.6(4) . . . . ?
Ir1 N3 N4 B1 3.0(5) . . . . ?
C16 Ir1 N5 C11 48.3(5) . . . . ?
C26 Ir1 N5 C11 -47.0(5) . . . . ?
N1 Ir1 N5 C11 -137.3(5) . . . . ?
N3 Ir1 N5 C11 137.2(5) . . . . ?
C16 Ir1 N5 N6 -134.0(3) . . . . ?
C26 Ir1 N5 N6 130.6(3) . . . . ?
N1 Ir1 N5 N6 40.4(3) . . . . ?
N3 Ir1 N5 N6 -45.2(3) . . . . ?
C11 N5 N6 C13 0.4(8) . . . . ?
Ir1 N5 N6 C13 -177.8(6) . . . . ?
C11 N5 N6 B1 -179.1(5) . . . . ?
Ir1 N5 N6 B1 2.7(6) . . . . ?
N2 N1 C1 C2 1.1(4) . . . . ?
Ir1 N1 C1 C2 -177.9(3) . . . . ?
N2 N1 C1 C4 -178.8(4) . . . . ?
Ir1 N1 C1 C4 2.3(6) . . . . ?
N1 C1 C2 C3 -1.2(5) . . . . ?
C4 C1 C2 C3 178.6(4) . . . . ?
N1 N2 C3 C2 -0.2(5) . . . . ?
B1 N2 C3 C2 -179.5(4) . . . . ?
N1 N2 C3 C5 179.7(5) . . . . ?
B1 N2 C3 C5 0.5(8) . . . . ?
C1 C2 C3 N2 0.9(6) . . . . ?
C1 C2 C3 C5 -179.0(6) . . . . ?
N4 N3 C6 C7 -1.2(5) . . . . ?
Ir1 N3 C6 C7 173.3(3) . . . . ?
N4 N3 C6 C9 178.4(4) . . . . ?
Ir1 N3 C6 C9 -7.1(6) . . . . ?
N3 C6 C7 C8 0.9(6) . . . . ?
C9 C6 C7 C8 -178.6(4) . . . . ?
N3 N4 C8 C7 -0.4(5) . . . . ?
B1 N4 C8 C7 -177.7(5) . . . . ?
N3 N4 C8 C10 -179.0(5) . . . . ?
B1 N4 C8 C10 3.7(8) . . . . ?
C6 C7 C8 N4 -0.3(6) . . . . ?
C6 C7 C8 C10 178.2(6) . . . . ?
N6 N5 C11 C12 0.4(8) . . . . ?
Ir1 N5 C11 C12 178.2(6) . . . . ?
N6 N5 C11 C14 -178.2(5) . . . . ?
Ir1 N5 C11 C14 -0.4(9) . . . . ?
N5 C11 C12 C13 -1.0(11) . . . . ?
C14 C11 C12 C13 177.6(8) . . . . ?
N5 N6 C13 C12 -1.1(11) . . . . ?
B1 N6 C13 C12 178.4(7) . . . . ?
N5 N6 C13 C15 179.1(10) . . . . ?
B1 N6 C13 C15 -1.5(16) . . . . ?
C11 C12 C13 N6 1.3(12) . . . . ?
C11 C12 C13 C15 -178.9(12) . . . . ?
C20 N7 C16 C17 -3.5(5) . . . . ?
C20 N7 C16 Ir1 -179.6(3) . . . . ?
C26 Ir1 C16 N7 -57.9(3) . . . . ?
C32 Ir1 C16 N7 37.4(3) . . . . ?
N5 Ir1 C16 N7 -144.7(3) . . . . ?
N3 Ir1 C16 N7 129.7(3) . . . . ?
C26 Ir1 C16 C17 126.4(3) . . . . ?
C32 Ir1 C16 C17 -138.3(3) . . . . ?
N5 Ir1 C16 C17 39.6(3) . . . . ?
N3 Ir1 C16 C17 -46.0(3) . . . . ?
N7 C16 C17 C18 0.8(6) . . . . ?
Ir1 C16 C17 C18 177.0(4) . . . . ?
C16 C17 C18 C19 1.7(7) . . . . ?
C17 C18 C19 C20 -1.9(7) . . . . ?
C18 C19 C20 N7 -0.5(6) . . . . ?
C18 C19 C20 C21 178.4(4) . . . . ?
C16 N7 C20 C19 3.4(6) . . . . ?
C16 N7 C20 C21 -175.6(3) . . . . ?
C25 N8 C21 C22 -0.4(6) . . . . ?
C25 N8 C21 C20 178.4(3) . . . . ?
C19 C20 C21 N8 -173.3(4) . . . . ?
N7 C20 C21 N8 5.7(5) . . . . ?
C19 C20 C21 C22 5.5(6) . . . . ?
N7 C20 C21 C22 -175.6(3) . . . . ?
N8 C21 C22 C23 0.3(6) . . . . ?
C20 C21 C22 C23 -178.4(4) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C21 N8 C25 C24 0.4(6) . . . . ?
C23 C24 C25 N8 -0.4(7) . . . . ?
C16 Ir1 C26 C31 36.0(3) . . . . ?
C32 Ir1 C26 C31 -57.7(3) . . . . ?
N1 Ir1 C26 C31 -146.2(3) . . . . ?
N5 Ir1 C26 C31 126.1(3) . . . . ?
C16 Ir1 C26 C27 -139.0(3) . . . . ?
C32 Ir1 C26 C27 127.3(3) . . . . ?
N1 Ir1 C26 C27 38.8(3) . . . . ?
N5 Ir1 C26 C27 -48.9(3) . . . . ?
C31 C26 C27 C28 0.2(6) . . . . ?
Ir1 C26 C27 C28 175.9(3) . . . . ?
C26 C27 C28 C29 1.3(6) . . . . ?
C27 C28 C29 C30 -1.9(6) . . . . ?
C28 C29 C30 C31 1.0(6) . . . . ?
C29 C30 C31 C26 0.5(6) . . . . ?
C27 C26 C31 C30 -1.1(5) . . . . ?
Ir1 C26 C31 C30 -176.2(3) . . . . ?
C16 Ir1 C32 C37 -65.2(3) . . . . ?
C26 Ir1 C32 C37 30.5(3) . . . . ?
N1 Ir1 C32 C37 120.5(3) . . . . ?
N3 Ir1 C32 C37 -154.2(3) . . . . ?
C16 Ir1 C32 C33 117.3(3) . . . . ?
C26 Ir1 C32 C33 -147.0(3) . . . . ?
N1 Ir1 C32 C33 -57.0(3) . . . . ?
N3 Ir1 C32 C33 28.3(3) . . . . ?
C37 C32 C33 C34 1.5(5) . . . . ?
Ir1 C32 C33 C34 179.3(3) . . . . ?
C32 C33 C34 C35 -1.6(6) . . . . ?
C33 C34 C35 C36 0.7(6) . . . . ?
C34 C35 C36 C37 0.1(6) . . . . ?
C35 C36 C37 C32 -0.1(6) . . . . ?
C33 C32 C37 C36 -0.6(5) . . . . ?
Ir1 C32 C37 C36 -178.2(3) . . . . ?
C13 N6 B1 N2 119.8(8) . . . . ?
N5 N6 B1 N2 -60.8(6) . . . . ?
C13 N6 B1 N4 -120.3(8) . . . . ?
N5 N6 B1 N4 59.1(6) . . . . ?
C3 N2 B1 N6 -120.0(5) . . . . ?
N1 N2 B1 N6 60.9(5) . . . . ?
C3 N2 B1 N4 120.6(5) . . . . ?
N1 N2 B1 N4 -58.5(4) . . . . ?
C8 N4 B1 N6 114.4(5) . . . . ?
N3 N4 B1 N6 -62.6(5) . . . . ?
C8 N4 B1 N2 -125.7(5) . . . . ?
N3 N4 B1 N2 57.3(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7N N8 0.88 2.18 2.609(4) 109.1 .

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        30.58
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.179
_refine_diff_density_min         -5.099
_refine_diff_density_rms         0.127


data_4
_database_code_depnum_ccdc_archive 'CCDC 676764'

# Start Validation Reply Form ================================================

_vrf_PLAT094_4                   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 2.11
RESPONSE: The unusual ratio of the maximum and minimum residual density
excursions is associated with the disorder of the solvent molecule
that it has not been possible modelize.
;

_vrf_PLAT244_4                   
;
PROBLEM: Low 'Solvent' Ueq as Compared to Neighbors for C32
RESPONSE: The large difference between the U(eq) value of the carbon C32
in the solvent, compared with the average U(eq) for chlorine atoms
bonded to it, is associated with the disorder
of the solvent molecule that it has not been possible modelize.
;

# end Validation Reply Form ==================================================




_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H40 B Ir N8, C H Cl3'
_chemical_formula_sum            'C32 H41 B Cl3 Ir N8'
_chemical_formula_weight         847.09

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'
Cl Cl 0.1484 0.1585 '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   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.3193(2)
_cell_length_b                   18.7027(3)
_cell_length_c                   15.1514(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0050(10)
_cell_angle_gamma                90.00
_cell_volume                     3426.75(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9608
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1688
_exptl_absorpt_coefficient_mu    4.166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.558
_exptl_absorpt_process_details   
;
SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
X-ray Solutions, Madison, Wisconsin, USA.
;

_exptl_special_details           ?


_diffrn_ambient_temperature      273(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            95300
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0223
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         30.54
_reflns_number_total             10496
_reflns_number_gt                9018
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0377P)^2^+14.7295P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     heavy
_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         10496
_refine_ls_number_parameters     418
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0829
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_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 0.866659(10) 0.286143(7) 0.570856(8) 0.01609(4) Uani 1 1 d . . .
N1 N 0.8929(3) 0.30415(16) 0.4338(2) 0.0203(6) Uani 1 1 d . . .
N2 N 0.9320(3) 0.24780(16) 0.3908(2) 0.0208(6) Uani 1 1 d . . .
N3 N 1.0205(2) 0.22667(16) 0.5903(2) 0.0199(6) Uani 1 1 d . . .
N4 N 1.0320(3) 0.17894(16) 0.5236(2) 0.0210(6) Uani 1 1 d . . .
N5 N 0.7895(2) 0.18473(16) 0.5224(2) 0.0188(5) Uani 1 1 d . . .
N6 N 0.8343(2) 0.14980(15) 0.45818(19) 0.0189(5) Uani 1 1 d . . .
N7 N 0.6938(2) 0.38246(15) 0.6075(2) 0.0172(5) Uani 1 1 d . . .
H7 H 0.743(4) 0.389(2) 0.649(3) 0.017(10) Uiso 1 1 d . . .
N8 N 0.6757(3) 0.47673(18) 0.7338(2) 0.0255(6) Uani 1 1 d . . .
B B 0.9452(3) 0.1738(2) 0.4366(3) 0.0213(7) Uani 1 1 d . . .
H H 0.9697 0.1390 0.3961 0.026 Uiso 1 1 calc R . .
C1 C 0.8497(3) 0.4329(2) 0.3996(3) 0.0262(7) Uani 1 1 d . . .
H1A H 0.8006 0.4281 0.4414 0.039 Uiso 1 1 calc R . .
H1B H 0.8109 0.4545 0.3451 0.039 Uiso 1 1 calc R . .
H1C H 0.9113 0.4625 0.4254 0.039 Uiso 1 1 calc R . .
C2 C 0.8906(3) 0.3608(2) 0.3791(2) 0.0215(7) Uani 1 1 d . . .
C3 C 0.9301(3) 0.3409(2) 0.3022(3) 0.0244(7) Uani 1 1 d . . .
H3 H 0.9383 0.3703 0.2544 0.029 Uiso 1 1 calc R . .
C4 C 0.9546(3) 0.2688(2) 0.3114(2) 0.0233(7) Uani 1 1 d . . .
C6 C 1.1327(3) 0.2612(2) 0.7410(3) 0.0285(8) Uani 1 1 d . . .
H6A H 1.1187 0.3110 0.7279 0.043 Uiso 1 1 calc R . .
H6B H 1.2084 0.2550 0.7701 0.043 Uiso 1 1 calc R . .
H6C H 1.0849 0.2447 0.7798 0.043 Uiso 1 1 calc R . .
C7 C 1.1108(3) 0.21931(19) 0.6553(3) 0.0223(7) Uani 1 1 d . . .
C8 C 1.1798(3) 0.1663(2) 0.6296(3) 0.0268(8) Uani 1 1 d . . .
H8 H 1.2472 0.1506 0.6624 0.032 Uiso 1 1 calc R . .
C9 C 1.1279(3) 0.1425(2) 0.5465(3) 0.0251(7) Uani 1 1 d . . .
C10 C 1.1648(4) 0.0878(2) 0.4863(3) 0.0320(9) Uani 1 1 d . . .
H10A H 1.1133 0.0487 0.4776 0.048 Uiso 1 1 calc R . .
H10B H 1.2368 0.0704 0.5135 0.048 Uiso 1 1 calc R . .
H10C H 1.1681 0.1091 0.4293 0.048 Uiso 1 1 calc R . .
C11 C 0.6256(3) 0.1702(2) 0.5951(3) 0.0265(8) Uani 1 1 d . . .
H11A H 0.6586 0.1541 0.6543 0.040 Uiso 1 1 calc R . .
H11B H 0.5540 0.1487 0.5772 0.040 Uiso 1 1 calc R . .
H11C H 0.6179 0.2213 0.5952 0.040 Uiso 1 1 calc R . .
C12 C 0.6973(3) 0.14934(19) 0.5305(2) 0.0211(6) Uani 1 1 d . . .
C13 C 0.6821(3) 0.0916(2) 0.4706(3) 0.0231(7) Uani 1 1 d . . .
H13 H 0.6246 0.0586 0.4627 0.028 Uiso 1 1 calc R . .
C14 C 0.7695(3) 0.09346(19) 0.4258(2) 0.0219(7) Uani 1 1 d . . .
C15 C 0.7954(4) 0.0461(2) 0.3529(3) 0.0288(8) Uani 1 1 d . . .
H15A H 0.7952 0.0740 0.2996 0.043 Uiso 1 1 calc R . .
H15B H 0.7405 0.0092 0.3402 0.043 Uiso 1 1 calc R . .
H15C H 0.8669 0.0249 0.3721 0.043 Uiso 1 1 calc R . .
C16 C 0.9430(3) 0.38088(19) 0.6187(2) 0.0214(7) Uani 1 1 d . . .
H16A H 1.0198 0.3797 0.6123 0.026 Uiso 1 1 calc R . .
H16B H 0.9074 0.4205 0.5831 0.026 Uiso 1 1 calc R . .
C17 C 0.9370(3) 0.3926(2) 0.7163(2) 0.0218(7) Uani 1 1 d . . .
C18 C 0.8953(3) 0.3394(2) 0.7585(2) 0.0212(7) Uani 1 1 d . . .
C19 C 0.8546(3) 0.27349(19) 0.7045(2) 0.0204(6) Uani 1 1 d . . .
H19A H 0.7782 0.2645 0.7086 0.024 Uiso 1 1 calc R . .
H19B H 0.8982 0.2325 0.7294 0.024 Uiso 1 1 calc R . .
C20 C 0.9797(4) 0.4630(2) 0.7571(3) 0.0303(8) Uani 1 1 d . . .
H20A H 0.9352 0.5012 0.7270 0.045 Uiso 1 1 calc R . .
H20B H 1.0550 0.4694 0.7504 0.045 Uiso 1 1 calc R . .
H20C H 0.9759 0.4634 0.8198 0.045 Uiso 1 1 calc R . .
C21 C 0.8857(4) 0.3403(2) 0.8561(3) 0.0297(8) Uani 1 1 d . . .
H21A H 0.9094 0.3860 0.8817 0.045 Uiso 1 1 calc R . .
H21B H 0.9315 0.3034 0.8877 0.045 Uiso 1 1 calc R . .
H21C H 0.8102 0.3322 0.8610 0.045 Uiso 1 1 calc R . .
C22 C 0.7241(3) 0.33417(18) 0.5487(2) 0.0177(6) Uani 1 1 d . . .
C23 C 0.6398(3) 0.32146(19) 0.4721(2) 0.0209(7) Uani 1 1 d . . .
H23 H 0.6540 0.2899 0.4283 0.025 Uiso 1 1 calc R . .
C24 C 0.5383(3) 0.35399(19) 0.4604(2) 0.0209(6) Uani 1 1 d . . .
H24 H 0.4849 0.3435 0.4099 0.025 Uiso 1 1 calc R . .
C25 C 0.5145(3) 0.40310(18) 0.5244(2) 0.0195(6) Uani 1 1 d . . .
H25 H 0.4460 0.4257 0.5165 0.023 Uiso 1 1 calc R . .
C26 C 0.5944(3) 0.41685(17) 0.5984(2) 0.0169(6) Uani 1 1 d . . .
C27 C 0.5836(3) 0.46758(18) 0.6718(2) 0.0191(6) Uani 1 1 d . . .
C28 C 0.4858(3) 0.50354(19) 0.6749(3) 0.0235(7) Uani 1 1 d . . .
H28 H 0.4228 0.4953 0.6314 0.028 Uiso 1 1 calc R . .
C29 C 0.4839(4) 0.5518(2) 0.7438(3) 0.0283(8) Uani 1 1 d . . .
H29 H 0.4194 0.5767 0.7472 0.034 Uiso 1 1 calc R . .
C30 C 0.5785(4) 0.5627(2) 0.8072(3) 0.0306(8) Uani 1 1 d . . .
H30 H 0.5798 0.5955 0.8536 0.037 Uiso 1 1 calc R . .
C5 C 0.9988(4) 0.2191(2) 0.2483(3) 0.0318(9) Uani 1 1 d . . .
H5A H 1.0748 0.2081 0.2726 0.048 Uiso 1 1 calc R . .
H5B H 0.9936 0.2418 0.1908 0.048 Uiso 1 1 calc R . .
H5C H 0.9562 0.1758 0.2414 0.048 Uiso 1 1 calc R . .
C31 C 0.6716(4) 0.5234(2) 0.7998(3) 0.0319(9) Uani 1 1 d . . .
H31 H 0.7351 0.5300 0.8433 0.038 Uiso 1 1 calc R . .
C32 C 0.1846(4) 0.3554(3) 0.4877(4) 0.0396(10) Uani 1 1 d . . .
H32 H 0.1070 0.3446 0.4887 0.048 Uiso 1 1 calc R . .
Cl1 Cl 0.24218(12) 0.28416(7) 0.44105(12) 0.0524(3) Uani 1 1 d . . .
Cl2 Cl 0.25614(11) 0.37040(8) 0.59954(9) 0.0513(3) Uani 1 1 d . . .
Cl3 Cl 0.19116(15) 0.43391(8) 0.42668(12) 0.0665(4) 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
Ir 0.01676(6) 0.01723(6) 0.01516(6) 0.00100(4) 0.00525(4) 0.00173(4)
N1 0.0221(14) 0.0203(13) 0.0199(14) 0.0027(11) 0.0077(11) 0.0044(11)
N2 0.0228(14) 0.0222(14) 0.0197(14) 0.0017(11) 0.0100(11) 0.0025(11)
N3 0.0192(14) 0.0223(14) 0.0195(14) 0.0032(11) 0.0070(11) 0.0033(11)
N4 0.0222(14) 0.0205(14) 0.0229(14) 0.0046(11) 0.0105(12) 0.0046(11)
N5 0.0201(14) 0.0188(13) 0.0191(13) -0.0008(10) 0.0081(11) 0.0027(11)
N6 0.0214(14) 0.0184(13) 0.0187(13) -0.0011(10) 0.0086(11) 0.0041(11)
N7 0.0173(13) 0.0172(13) 0.0169(13) -0.0017(10) 0.0031(11) 0.0006(10)
N8 0.0277(16) 0.0271(16) 0.0222(15) -0.0068(12) 0.0060(12) -0.0001(12)
B 0.0222(18) 0.0227(18) 0.0219(18) 0.0013(14) 0.0110(15) 0.0032(14)
C1 0.0282(18) 0.0243(17) 0.0270(18) 0.0070(14) 0.0073(15) 0.0040(14)
C2 0.0219(16) 0.0235(16) 0.0188(15) 0.0045(13) 0.0032(12) 0.0009(13)
C3 0.0251(17) 0.0289(18) 0.0204(16) 0.0056(13) 0.0073(14) -0.0022(14)
C4 0.0206(16) 0.0311(18) 0.0197(16) 0.0014(13) 0.0079(13) -0.0034(14)
C6 0.0241(18) 0.038(2) 0.0218(17) 0.0059(15) 0.0014(14) 0.0038(16)
C7 0.0188(15) 0.0256(17) 0.0233(17) 0.0081(13) 0.0059(13) 0.0020(13)
C8 0.0192(16) 0.0288(18) 0.033(2) 0.0116(15) 0.0068(15) 0.0057(14)
C9 0.0231(17) 0.0242(17) 0.0310(19) 0.0080(14) 0.0128(14) 0.0061(14)
C10 0.030(2) 0.032(2) 0.038(2) 0.0037(17) 0.0151(17) 0.0113(16)
C11 0.0222(17) 0.0281(18) 0.033(2) -0.0036(15) 0.0144(15) -0.0023(14)
C12 0.0208(16) 0.0219(16) 0.0221(16) 0.0007(13) 0.0078(13) 0.0013(13)
C13 0.0229(17) 0.0234(17) 0.0237(17) -0.0019(13) 0.0059(13) -0.0015(13)
C14 0.0232(17) 0.0195(15) 0.0232(17) 0.0000(13) 0.0046(13) 0.0014(13)
C15 0.033(2) 0.0282(19) 0.0267(19) -0.0079(15) 0.0094(16) -0.0007(15)
C16 0.0219(16) 0.0222(16) 0.0205(16) 0.0018(12) 0.0052(13) -0.0016(13)
C17 0.0195(16) 0.0243(17) 0.0205(16) -0.0028(13) 0.0009(13) 0.0009(13)
C18 0.0212(16) 0.0257(17) 0.0163(15) -0.0019(12) 0.0024(12) 0.0036(13)
C19 0.0221(16) 0.0223(16) 0.0178(15) 0.0017(12) 0.0065(13) 0.0014(12)
C20 0.032(2) 0.0280(19) 0.0280(19) -0.0025(15) -0.0004(16) -0.0031(16)
C21 0.035(2) 0.035(2) 0.0204(17) -0.0037(15) 0.0077(15) -0.0003(16)
C22 0.0194(15) 0.0178(14) 0.0167(15) 0.0001(11) 0.0056(12) 0.0001(12)
C23 0.0232(16) 0.0199(16) 0.0194(16) -0.0036(12) 0.0035(13) 0.0008(13)
C24 0.0207(16) 0.0232(16) 0.0178(15) -0.0025(12) 0.0011(12) -0.0003(13)
C25 0.0171(15) 0.0192(15) 0.0226(16) 0.0000(12) 0.0047(12) 0.0025(12)
C26 0.0163(14) 0.0159(14) 0.0194(15) -0.0009(11) 0.0054(12) -0.0006(11)
C27 0.0245(16) 0.0160(14) 0.0184(15) -0.0015(11) 0.0081(13) -0.0008(12)
C28 0.0272(18) 0.0203(16) 0.0256(18) -0.0015(13) 0.0118(14) 0.0022(13)
C29 0.037(2) 0.0204(17) 0.033(2) -0.0014(14) 0.0201(17) 0.0034(15)
C30 0.047(2) 0.0231(18) 0.0251(19) -0.0066(14) 0.0160(17) -0.0009(16)
C5 0.036(2) 0.036(2) 0.028(2) 0.0001(16) 0.0182(17) -0.0034(17)
C31 0.037(2) 0.034(2) 0.0252(19) -0.0102(16) 0.0077(16) -0.0009(17)
C32 0.025(2) 0.039(2) 0.056(3) -0.002(2) 0.0104(19) 0.0017(18)
Cl1 0.0488(7) 0.0366(6) 0.0765(10) -0.0085(6) 0.0241(7) 0.0014(5)
Cl2 0.0393(6) 0.0697(9) 0.0460(7) -0.0003(6) 0.0108(5) -0.0126(6)
Cl3 0.0803(11) 0.0354(7) 0.0719(10) 0.0111(6) -0.0157(8) 0.0031(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 C22 1.944(3) . ?
Ir C16 2.071(4) . ?
Ir C19 2.073(3) . ?
Ir N3 2.168(3) . ?
Ir N5 2.185(3) . ?
Ir N1 2.187(3) . ?
N1 C2 1.343(4) . ?
N1 N2 1.374(4) . ?
N2 C4 1.345(5) . ?
N2 B 1.543(5) . ?
N3 C7 1.345(5) . ?
N3 N4 1.376(4) . ?
N4 C9 1.352(5) . ?
N4 B 1.534(5) . ?
N5 C12 1.340(5) . ?
N5 N6 1.373(4) . ?
N6 C14 1.356(5) . ?
N6 B 1.532(5) . ?
N7 C26 1.367(4) . ?
N7 C22 1.370(4) . ?
N7 H7 0.80(4) . ?
N8 C31 1.335(5) . ?
N8 C27 1.339(5) . ?
B H 0.9800 . ?
C1 C2 1.493(5) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.395(5) . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.507(6) . ?
C6 C7 1.496(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.408(5) . ?
C8 C9 1.373(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.498(6) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.490(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.400(5) . ?
C13 C14 1.379(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.496(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.512(5) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.337(5) . ?
C17 C20 1.505(5) . ?
C18 C21 1.506(5) . ?
C18 C19 1.510(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.422(5) . ?
C23 C24 1.371(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.406(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.487(5) . ?
C27 C28 1.388(5) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.376(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.385(6) . ?
C30 H30 0.9300 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C31 H31 0.9300 . ?
C32 Cl1 1.724(5) . ?
C32 Cl3 1.745(5) . ?
C32 Cl2 1.777(5) . ?
C32 H32 0.9800 . ?

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
C22 Ir C16 90.00(14) . . ?
C22 Ir C19 89.47(14) . . ?
C16 Ir C19 82.44(14) . . ?
C22 Ir N3 176.19(13) . . ?
C16 Ir N3 93.71(13) . . ?
C19 Ir N3 91.86(13) . . ?
C22 Ir N5 91.29(13) . . ?
C16 Ir N5 178.58(13) . . ?
C19 Ir N5 96.97(13) . . ?
N3 Ir N5 85.01(11) . . ?
C22 Ir N1 93.27(13) . . ?
C16 Ir N1 93.48(13) . . ?
C19 Ir N1 175.09(13) . . ?
N3 Ir N1 85.66(11) . . ?
N5 Ir N1 87.05(11) . . ?
C2 N1 N2 106.3(3) . . ?
C2 N1 Ir 135.9(3) . . ?
N2 N1 Ir 117.4(2) . . ?
C4 N2 N1 110.6(3) . . ?
C4 N2 B 129.9(3) . . ?
N1 N2 B 119.5(3) . . ?
C7 N3 N4 106.5(3) . . ?
C7 N3 Ir 137.0(3) . . ?
N4 N3 Ir 116.3(2) . . ?
C9 N4 N3 110.3(3) . . ?
C9 N4 B 128.4(3) . . ?
N3 N4 B 121.3(3) . . ?
C12 N5 N6 107.0(3) . . ?
C12 N5 Ir 136.1(2) . . ?
N6 N5 Ir 116.3(2) . . ?
C14 N6 N5 109.8(3) . . ?
C14 N6 B 129.6(3) . . ?
N5 N6 B 120.5(3) . . ?
C26 N7 C22 126.5(3) . . ?
C26 N7 H7 123(3) . . ?
C22 N7 H7 111(3) . . ?
C31 N8 C27 117.5(3) . . ?
N6 B N4 109.8(3) . . ?
N6 B N2 109.7(3) . . ?
N4 B N2 109.0(3) . . ?
N6 B H 109.5 . . ?
N4 B H 109.5 . . ?
N2 B H 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 109.6(3) . . ?
N1 C2 C1 123.5(3) . . ?
C3 C2 C1 126.9(3) . . ?
C4 C3 C2 106.3(3) . . ?
C4 C3 H3 126.9 . . ?
C2 C3 H3 126.9 . . ?
N2 C4 C3 107.2(3) . . ?
N2 C4 C5 123.3(4) . . ?
C3 C4 C5 129.5(3) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 109.2(3) . . ?
N3 C7 C6 124.6(3) . . ?
C8 C7 C6 126.2(3) . . ?
C9 C8 C7 106.4(3) . . ?
C9 C8 H8 126.8 . . ?
C7 C8 H8 126.8 . . ?
N4 C9 C8 107.6(3) . . ?
N4 C9 C10 122.7(4) . . ?
C8 C9 C10 129.6(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.4(3) . . ?
N5 C12 C11 123.3(3) . . ?
C13 C12 C11 127.2(3) . . ?
C14 C13 C12 106.2(3) . . ?
C14 C13 H13 126.9 . . ?
C12 C13 H13 126.9 . . ?
N6 C14 C13 107.6(3) . . ?
N6 C14 C15 122.3(3) . . ?
C13 C14 C15 130.1(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Ir 111.3(2) . . ?
C17 C16 H16A 109.4 . . ?
Ir C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
Ir C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C20 126.3(3) . . ?
C18 C17 C16 117.0(3) . . ?
C20 C17 C16 116.8(3) . . ?
C17 C18 C21 124.7(3) . . ?
C17 C18 C19 117.9(3) . . ?
C21 C18 C19 117.4(3) . . ?
C18 C19 Ir 110.9(2) . . ?
C18 C19 H19A 109.5 . . ?
Ir C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
Ir C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 113.2(3) . . ?
N7 C22 Ir 122.8(2) . . ?
C23 C22 Ir 124.0(2) . . ?
C24 C23 C22 122.5(3) . . ?
C24 C23 H23 118.7 . . ?
C22 C23 H23 118.7 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
N7 C26 C25 119.0(3) . . ?
N7 C26 C27 115.6(3) . . ?
C25 C26 C27 125.4(3) . . ?
N8 C27 C28 122.6(3) . . ?
N8 C27 C26 114.9(3) . . ?
C28 C27 C26 122.5(3) . . ?
C29 C28 C27 118.8(4) . . ?
C29 C28 H28 120.6 . . ?
C27 C28 H28 120.6 . . ?
C30 C29 C28 119.3(4) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C29 C30 C31 117.9(4) . . ?
C29 C30 H30 121.0 . . ?
C31 C30 H30 121.0 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N8 C31 C30 123.9(4) . . ?
N8 C31 H31 118.0 . . ?
C30 C31 H31 118.0 . . ?
Cl1 C32 Cl3 111.6(3) . . ?
Cl1 C32 Cl2 110.2(3) . . ?
Cl3 C32 Cl2 107.9(3) . . ?
Cl1 C32 H32 109.0 . . ?
Cl3 C32 H32 109.0 . . ?
Cl2 C32 H32 109.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 Ir N1 C2 52.4(4) . . . . ?
C16 Ir N1 C2 -37.8(4) . . . . ?
N3 Ir N1 C2 -131.3(4) . . . . ?
N5 Ir N1 C2 143.5(4) . . . . ?
C22 Ir N1 N2 -135.6(3) . . . . ?
C16 Ir N1 N2 134.2(3) . . . . ?
N3 Ir N1 N2 40.7(3) . . . . ?
N5 Ir N1 N2 -44.5(3) . . . . ?
C2 N1 N2 C4 0.5(4) . . . . ?
Ir N1 N2 C4 -173.7(2) . . . . ?
C2 N1 N2 B 179.8(3) . . . . ?
Ir N1 N2 B 5.5(4) . . . . ?
C16 Ir N3 C7 46.0(4) . . . . ?
C19 Ir N3 C7 -36.6(4) . . . . ?
N5 Ir N3 C7 -133.4(4) . . . . ?
N1 Ir N3 C7 139.2(4) . . . . ?
C16 Ir N3 N4 -139.5(2) . . . . ?
C19 Ir N3 N4 138.0(2) . . . . ?
N5 Ir N3 N4 41.2(2) . . . . ?
N1 Ir N3 N4 -46.2(2) . . . . ?
C7 N3 N4 C9 -0.1(4) . . . . ?
Ir N3 N4 C9 -176.2(2) . . . . ?
C7 N3 N4 B -178.2(3) . . . . ?
Ir N3 N4 B 5.6(4) . . . . ?
C22 Ir N5 C12 -40.7(4) . . . . ?
C19 Ir N5 C12 48.9(4) . . . . ?
N3 Ir N5 C12 140.2(4) . . . . ?
N1 Ir N5 C12 -133.9(4) . . . . ?
C22 Ir N5 N6 128.6(2) . . . . ?
C19 Ir N5 N6 -141.7(2) . . . . ?
N3 Ir N5 N6 -50.5(2) . . . . ?
N1 Ir N5 N6 35.4(2) . . . . ?
C12 N5 N6 C14 0.7(4) . . . . ?
Ir N5 N6 C14 -171.6(2) . . . . ?
C12 N5 N6 B -176.1(3) . . . . ?
Ir N5 N6 B 11.6(4) . . . . ?
C14 N6 B N4 -124.4(4) . . . . ?
N5 N6 B N4 51.6(4) . . . . ?
C14 N6 B N2 115.8(4) . . . . ?
N5 N6 B N2 -68.2(4) . . . . ?
C9 N4 B N6 119.2(4) . . . . ?
N3 N4 B N6 -63.1(4) . . . . ?
C9 N4 B N2 -120.7(4) . . . . ?
N3 N4 B N2 57.1(4) . . . . ?
C4 N2 B N6 -124.3(4) . . . . ?
N1 N2 B N6 56.7(4) . . . . ?
C4 N2 B N4 115.5(4) . . . . ?
N1 N2 B N4 -63.5(4) . . . . ?
N2 N1 C2 C3 -1.1(4) . . . . ?
Ir N1 C2 C3 171.5(3) . . . . ?
N2 N1 C2 C1 178.1(3) . . . . ?
Ir N1 C2 C1 -9.3(6) . . . . ?
N1 C2 C3 C4 1.3(4) . . . . ?
C1 C2 C3 C4 -177.9(4) . . . . ?
N1 N2 C4 C3 0.2(4) . . . . ?
B N2 C4 C3 -178.9(4) . . . . ?
N1 N2 C4 C5 180.0(4) . . . . ?
B N2 C4 C5 0.9(6) . . . . ?
C2 C3 C4 N2 -0.9(4) . . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
N4 N3 C7 C8 -0.2(4) . . . . ?
Ir N3 C7 C8 174.7(3) . . . . ?
N4 N3 C7 C6 180.0(3) . . . . ?
Ir N3 C7 C6 -5.1(6) . . . . ?
N3 C7 C8 C9 0.4(4) . . . . ?
C6 C7 C8 C9 -179.8(4) . . . . ?
N3 N4 C9 C8 0.3(4) . . . . ?
B N4 C9 C8 178.3(3) . . . . ?
N3 N4 C9 C10 -178.6(3) . . . . ?
B N4 C9 C10 -0.6(6) . . . . ?
C7 C8 C9 N4 -0.4(4) . . . . ?
C7 C8 C9 C10 178.4(4) . . . . ?
N6 N5 C12 C13 -0.4(4) . . . . ?
Ir N5 C12 C13 169.6(3) . . . . ?
N6 N5 C12 C11 179.0(3) . . . . ?
Ir N5 C12 C11 -10.9(6) . . . . ?
N5 C12 C13 C14 0.1(4) . . . . ?
C11 C12 C13 C14 -179.4(4) . . . . ?
N5 N6 C14 C13 -0.6(4) . . . . ?
B N6 C14 C13 175.8(3) . . . . ?
N5 N6 C14 C15 178.3(3) . . . . ?
B N6 C14 C15 -5.3(6) . . . . ?
C12 C13 C14 N6 0.3(4) . . . . ?
C12 C13 C14 C15 -178.5(4) . . . . ?
C22 Ir C16 C17 83.3(3) . . . . ?
C19 Ir C16 C17 -6.2(3) . . . . ?
N3 Ir C16 C17 -97.6(3) . . . . ?
N1 Ir C16 C17 176.6(2) . . . . ?
Ir C16 C17 C18 6.3(4) . . . . ?
Ir C16 C17 C20 -174.2(3) . . . . ?
C20 C17 C18 C21 -1.3(6) . . . . ?
C16 C17 C18 C21 178.2(3) . . . . ?
C20 C17 C18 C19 178.7(3) . . . . ?
C16 C17 C18 C19 -1.9(5) . . . . ?
C17 C18 C19 Ir -3.4(4) . . . . ?
C21 C18 C19 Ir 176.5(3) . . . . ?
C22 Ir C19 C18 -84.8(3) . . . . ?
C16 Ir C19 C18 5.3(2) . . . . ?
N3 Ir C19 C18 98.8(2) . . . . ?
N5 Ir C19 C18 -176.0(2) . . . . ?
C26 N7 C22 C23 0.2(5) . . . . ?
C26 N7 C22 Ir -177.9(3) . . . . ?
C16 Ir C22 N7 -41.5(3) . . . . ?
C19 Ir C22 N7 41.0(3) . . . . ?
N5 Ir C22 N7 137.9(3) . . . . ?
N1 Ir C22 N7 -135.0(3) . . . . ?
C16 Ir C22 C23 140.6(3) . . . . ?
C19 Ir C22 C23 -137.0(3) . . . . ?
N5 Ir C22 C23 -40.0(3) . . . . ?
N1 Ir C22 C23 47.1(3) . . . . ?
N7 C22 C23 C24 -1.0(5) . . . . ?
Ir C22 C23 C24 177.1(3) . . . . ?
C22 C23 C24 C25 1.2(6) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C22 N7 C26 C25 0.3(5) . . . . ?
C22 N7 C26 C27 -179.2(3) . . . . ?
C24 C25 C26 N7 -0.1(5) . . . . ?
C24 C25 C26 C27 179.3(3) . . . . ?
C31 N8 C27 C28 -1.1(6) . . . . ?
C31 N8 C27 C26 177.9(3) . . . . ?
N7 C26 C27 N8 4.6(4) . . . . ?
C25 C26 C27 N8 -174.8(3) . . . . ?
N7 C26 C27 C28 -176.3(3) . . . . ?
C25 C26 C27 C28 4.2(5) . . . . ?
N8 C27 C28 C29 1.3(6) . . . . ?
C26 C27 C28 C29 -177.7(3) . . . . ?
C27 C28 C29 C30 -0.1(6) . . . . ?
C28 C29 C30 C31 -1.1(6) . . . . ?
C27 N8 C31 C30 -0.3(6) . . . . ?
C29 C30 C31 N8 1.4(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.54
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.688
_refine_diff_density_min         -1.746
_refine_diff_density_rms         0.143


data_5
_database_code_depnum_ccdc_archive 'CCDC 676765'

# Start Validation Reply Form ================================================

_vrf_PLAT029_5                   
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.95
RESPONSE: The crystals of this compound have a low difraction power.
They are some twinning and they are damaged by the X-ray beam.
For all these reasons the data set is incomplete. However
the data were sufficient to provide accurate atomic positions
although unconstrained refinement of the thermal parameters were
unstable. Suitable restraints were applied to the thermal parameters
usign DELU in SHELXL-97.
;

_vrf_REFLT03_5                   
;
PROBLEM: Reflection count < 95% complete
RESPONSE: See PLAT029 for explanation.
;

_vrf_PLAT094_5                   
;
PROBLEM: Ratio of Maximum / Minimum Residual Density .... 2.36
RESPONSE: There is some remaining mess in the data (4.2 eA-3 residual
peak near H1a) which is due to the source is some twinning
or intergrowth.
;

_vrf_PLAT860_5                   
;
PROBLEM: Number of Least-Squares Restraints ....... 140
RESPONSE: See PLAT029 for explanation.
;


# end Validation Reply Form ==================================================



_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H40 B Ir N8'
_chemical_formula_sum            'C33 H40 B Ir N8'
_chemical_formula_weight         751.74

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           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                   10.3338(12)
_cell_length_b                   10.3616(12)
_cell_length_c                   16.4268(18)
_cell_angle_alpha                82.641(3)
_cell_angle_beta                 78.022(2)
_cell_angle_gamma                66.061(3)
_cell_volume                     1570.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8663
_cell_measurement_theta_min      2.19
_cell_measurement_theta_max      30.20

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    4.287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.206
_exptl_absorpt_correction_T_max  0.573
_exptl_absorpt_process_details   
;
SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
X-ray Solutions, Madison, Wisconsin, USA.
;

_exptl_special_details           ?

_diffrn_ambient_temperature      100(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            14998
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_sigmaI/netI    0.0991
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         30.75
_reflns_number_total             9284
_reflns_number_gt                7447
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0161P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     heavy
_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         9284
_refine_ls_number_parameters     400
_refine_ls_number_restraints     140
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0394
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0679
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_restrained_S_all      0.949
_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 0.452135(17) 0.243984(15) 0.253517(10) 0.01371(5) Uani 1 1 d U . .
N1 N 0.2539(3) 0.2372(3) 0.23661(19) 0.0147(5) Uani 1 1 d U . .
N2 N 0.1974(3) 0.3122(3) 0.1661(2) 0.0171(5) Uani 1 1 d U . .
N3 N 0.3412(4) 0.4722(3) 0.2423(2) 0.0174(5) Uani 1 1 d U . .
N4 N 0.2494(3) 0.5230(3) 0.18563(19) 0.0167(5) Uani 1 1 d U . .
N5 N 0.5082(4) 0.2540(3) 0.11823(19) 0.0172(5) Uani 1 1 d U . .
N6 N 0.4060(4) 0.3536(3) 0.07508(19) 0.0172(5) Uani 1 1 d U . .
N7 N 0.6495(4) -0.0340(3) 0.3045(2) 0.0166(6) Uani 1 1 d U . .
H7 H 0.670(5) 0.006(5) 0.344(3) 0.038(13) Uiso 1 1 d . . .
N8 N 0.8631(4) -0.1457(3) 0.3983(2) 0.0245(7) Uani 1 1 d U . .
B B 0.2521(5) 0.4257(4) 0.1208(3) 0.0177(5) Uani 1 1 d U . .
H H 0.1887 0.4833 0.0799 0.021 Uiso 1 1 calc R . .
C1 C 0.2040(5) 0.0600(4) 0.3394(3) 0.0232(8) Uani 1 1 d U . .
H1A H 0.1598 0.1169 0.3887 0.035 Uiso 1 1 calc R . .
H1B H 0.3075 0.0103 0.3390 0.035 Uiso 1 1 calc R . .
H1C H 0.1609 -0.0091 0.3410 0.035 Uiso 1 1 calc R . .
C2 C 0.1796(4) 0.1531(4) 0.2636(2) 0.0173(6) Uani 1 1 d U . .
C3 C 0.0822(4) 0.1722(4) 0.2118(3) 0.0228(7) Uani 1 1 d U . .
H3 H 0.0184 0.1253 0.2174 0.027 Uiso 1 1 calc R . .
C4 C 0.0961(4) 0.2722(4) 0.1504(3) 0.0221(7) Uani 1 1 d U . .
C5 C 0.0178(5) 0.3333(5) 0.0782(3) 0.0335(11) Uani 1 1 d U . .
H5A H 0.0859 0.3069 0.0259 0.050 Uiso 1 1 calc R . .
H5B H -0.0268 0.4365 0.0802 0.050 Uiso 1 1 calc R . .
H5C H -0.0567 0.2964 0.0814 0.050 Uiso 1 1 calc R . .
C6 C 0.4136(5) 0.5758(4) 0.3464(2) 0.0231(8) Uani 1 1 d U . .
H6A H 0.5070 0.5785 0.3207 0.035 Uiso 1 1 calc R . .
H6B H 0.4284 0.4870 0.3797 0.035 Uiso 1 1 calc R . .
H6C H 0.3598 0.6557 0.3824 0.035 Uiso 1 1 calc R . .
C7 C 0.3308(4) 0.5852(4) 0.2801(2) 0.0176(6) Uani 1 1 d U . .
C8 C 0.2305(5) 0.7070(4) 0.2475(2) 0.0207(7) Uani 1 1 d U . .
H8 H 0.2024 0.8010 0.2633 0.025 Uiso 1 1 calc R . .
C9 C 0.1800(4) 0.6659(4) 0.1884(2) 0.0183(6) Uani 1 1 d U . .
C10 C 0.0679(5) 0.7522(4) 0.1370(3) 0.0244(8) Uani 1 1 d U . .
H10A H -0.0095 0.7173 0.1479 0.037 Uiso 1 1 calc R . .
H10B H 0.1109 0.7447 0.0778 0.037 Uiso 1 1 calc R . .
H10C H 0.0287 0.8513 0.1515 0.037 Uiso 1 1 calc R . .
C11 C 0.7598(5) 0.0787(4) 0.0815(3) 0.0248(8) Uani 1 1 d U . .
H11A H 0.7782 -0.0089 0.0559 0.037 Uiso 1 1 calc R . .
H11B H 0.7509 0.0623 0.1421 0.037 Uiso 1 1 calc R . .
H11C H 0.8397 0.1086 0.0602 0.037 Uiso 1 1 calc R . .
C12 C 0.6236(4) 0.1915(4) 0.0604(2) 0.0190(6) Uani 1 1 d U . .
C13 C 0.5955(4) 0.2496(4) -0.0189(2) 0.0214(7) Uani 1 1 d U . .
H13 H 0.6584 0.2233 -0.0706 0.026 Uiso 1 1 calc R . .
C14 C 0.4588(4) 0.3519(4) -0.0072(2) 0.0187(6) Uani 1 1 d U . .
C15 C 0.3784(5) 0.4536(4) -0.0689(2) 0.0232(8) Uani 1 1 d U . .
H15A H 0.3411 0.5497 -0.0495 0.035 Uiso 1 1 calc R . .
H15B H 0.2981 0.4306 -0.0755 0.035 Uiso 1 1 calc R . .
H15C H 0.4426 0.4477 -0.1226 0.035 Uiso 1 1 calc R . .
C16 C 0.4055(4) 0.2366(4) 0.3837(2) 0.0177(5) Uani 1 1 d U . .
H16A H 0.3222 0.3235 0.4026 0.021 Uiso 1 1 calc R . .
H16B H 0.3796 0.1546 0.4039 0.021 Uiso 1 1 calc R . .
C17 C 0.5332(4) 0.2242(4) 0.4202(2) 0.0187(6) Uani 1 1 d U . .
C18 C 0.6445(4) 0.2369(4) 0.3680(2) 0.0192(6) Uani 1 1 d U . .
C19 C 0.6363(4) 0.2569(4) 0.2784(2) 0.0193(5) Uani 1 1 d U . .
H19A H 0.7222 0.1840 0.2477 0.023 Uiso 1 1 calc R . .
H19B H 0.6373 0.3506 0.2577 0.023 Uiso 1 1 calc R . .
C20 C 0.5174(5) 0.2026(4) 0.5131(2) 0.0280(9) Uani 1 1 d U . .
H20A H 0.4498 0.2907 0.5389 0.042 Uiso 1 1 calc R . .
H20B H 0.6112 0.1749 0.5298 0.042 Uiso 1 1 calc R . .
H20C H 0.4810 0.1279 0.5314 0.042 Uiso 1 1 calc R . .
C21 C 0.7779(5) 0.2312(5) 0.3940(3) 0.0313(9) Uani 1 1 d U . .
H21A H 0.7719 0.2108 0.4543 0.047 Uiso 1 1 calc R . .
H21B H 0.7867 0.3225 0.3798 0.047 Uiso 1 1 calc R . .
H21C H 0.8622 0.1567 0.3648 0.047 Uiso 1 1 calc R . .
C22 C 0.5479(4) 0.0405(4) 0.2564(2) 0.0163(6) Uani 1 1 d U . .
C23 C 0.5225(4) -0.0489(4) 0.2047(2) 0.0201(7) Uani 1 1 d U . .
H23 H 0.4521 -0.0060 0.1698 0.024 Uiso 1 1 calc R . .
C24 C 0.5961(5) -0.1906(4) 0.2051(2) 0.0221(7) Uani 1 1 d U . .
H24 H 0.5738 -0.2448 0.1719 0.026 Uiso 1 1 calc R . .
C25 C 0.7054(4) -0.2599(4) 0.2535(2) 0.0196(6) Uani 1 1 d U . .
C26 C 0.7926(5) -0.4086(4) 0.2543(3) 0.0260(8) Uani 1 1 d U . .
H26 H 0.7756 -0.4676 0.2217 0.031 Uiso 1 1 calc R . .
C27 C 0.8975(5) -0.4661(4) 0.3000(3) 0.0251(7) Uani 1 1 d U . .
H27 H 0.9534 -0.5649 0.2988 0.030 Uiso 1 1 calc R . .
C28 C 0.9275(4) -0.3822(4) 0.3509(3) 0.0228(7) Uani 1 1 d U . .
C29 C 1.0350(5) -0.4360(4) 0.4001(3) 0.0292(8) Uani 1 1 d U . .
H29 H 1.0945 -0.5340 0.4011 0.035 Uiso 1 1 calc R . .
C30 C 1.0544(5) -0.3472(5) 0.4470(3) 0.0317(8) Uani 1 1 d U . .
H30 H 1.1257 -0.3830 0.4817 0.038 Uiso 1 1 calc R . .
C31 C 0.9674(5) -0.2030(5) 0.4431(3) 0.0288(8) Uani 1 1 d U . .
H31 H 0.9842 -0.1422 0.4746 0.035 Uiso 1 1 calc R . .
C32 C 0.8431(4) -0.2349(4) 0.3526(2) 0.0200(6) Uani 1 1 d U . .
C33 C 0.7314(4) -0.1767(4) 0.3036(2) 0.0173(6) Uani 1 1 d U . .

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 0.01392(7) 0.01382(7) 0.01327(7) -0.00027(5) -0.00239(5) -0.00541(5)
N1 0.0128(9) 0.0124(11) 0.0171(12) -0.0003(9) -0.0015(8) -0.0036(9)
N2 0.0157(13) 0.0168(13) 0.0186(14) 0.0007(9) -0.0052(9) -0.0055(11)
N3 0.0198(15) 0.0157(6) 0.0180(13) 0.0000(8) -0.0036(10) -0.0083(7)
N4 0.0173(16) 0.0158(8) 0.0156(15) 0.0011(8) -0.0015(9) -0.0062(8)
N5 0.0177(11) 0.0201(12) 0.0141(6) -0.0002(7) -0.0020(6) -0.0080(9)
N6 0.0203(11) 0.0165(13) 0.0147(8) 0.0003(8) -0.0032(7) -0.0075(8)
N7 0.0176(17) 0.0159(8) 0.0148(16) 0.0011(10) -0.0021(11) -0.0058(9)
N8 0.0231(19) 0.0274(13) 0.0216(19) 0.0006(12) -0.0040(12) -0.0088(12)
B 0.0197(11) 0.0168(13) 0.0159(13) 0.0013(8) -0.0042(10) -0.0064(10)
C1 0.022(2) 0.028(2) 0.0248(19) 0.0074(12) -0.0046(15) -0.0173(17)
C2 0.0174(17) 0.0167(16) 0.0191(16) -0.0017(10) -0.0013(12) -0.0086(14)
C3 0.021(2) 0.0247(19) 0.0268(19) 0.0016(12) -0.0067(14) -0.0125(15)
C4 0.020(2) 0.0239(19) 0.0250(18) 0.0014(12) -0.0082(14) -0.0101(15)
C5 0.034(3) 0.043(3) 0.039(2) 0.0153(17) -0.0228(19) -0.027(2)
C6 0.030(2) 0.0228(18) 0.020(2) -0.0035(14) -0.0040(14) -0.0133(16)
C7 0.023(2) 0.0159(8) 0.0130(18) -0.0008(11) 0.0016(12) -0.0096(12)
C8 0.027(2) 0.0160(9) 0.0184(19) 0.0003(12) 0.0002(13) -0.0094(12)
C9 0.020(2) 0.0161(9) 0.0150(19) 0.0007(11) 0.0026(12) -0.0063(11)
C10 0.024(2) 0.0176(15) 0.026(2) 0.0005(14) -0.0043(14) -0.0035(13)
C11 0.0201(15) 0.0254(19) 0.023(2) -0.0012(13) -0.0001(13) -0.0048(11)
C12 0.0205(14) 0.0183(16) 0.0161(9) -0.0016(11) 0.0004(8) -0.0069(10)
C13 0.0230(15) 0.0246(18) 0.0156(9) -0.0001(11) 0.0011(9) -0.0108(11)
C14 0.0238(15) 0.0195(16) 0.0149(9) 0.0004(10) -0.0028(9) -0.0113(11)
C15 0.030(2) 0.0248(18) 0.0147(14) 0.0017(12) -0.0044(14) -0.0116(14)
C16 0.0202(14) 0.0180(14) 0.0139(7) -0.0012(9) -0.0011(8) -0.0070(15)
C17 0.0246(15) 0.0166(16) 0.0152(9) -0.0014(14) -0.0051(10) -0.0074(16)
C18 0.0209(15) 0.0185(17) 0.0187(11) 0.0036(14) -0.0095(10) -0.0067(16)
C19 0.0200(11) 0.0250(15) 0.0166(10) 0.0033(15) -0.0062(10) -0.0122(12)
C20 0.041(3) 0.032(2) 0.0166(10) 0.0028(16) -0.0084(13) -0.019(2)
C21 0.032(2) 0.046(3) 0.025(2) 0.0098(19) -0.0163(16) -0.022(2)
C22 0.0144(14) 0.0158(7) 0.0167(14) -0.0015(8) -0.0021(11) -0.0040(8)
C23 0.022(2) 0.0189(9) 0.020(2) -0.0026(13) -0.0040(14) -0.0090(12)
C24 0.025(2) 0.0195(10) 0.024(2) -0.0035(13) -0.0022(13) -0.0108(12)
C25 0.020(2) 0.0170(10) 0.021(2) -0.0002(12) 0.0025(12) -0.0093(11)
C26 0.028(2) 0.0168(10) 0.031(2) -0.0013(14) 0.0010(14) -0.0091(12)
C27 0.024(2) 0.0167(12) 0.027(2) 0.0041(13) 0.0052(13) -0.0070(12)
C28 0.019(2) 0.0191(10) 0.023(2) 0.0070(13) 0.0017(13) -0.0043(11)
C29 0.020(2) 0.0272(14) 0.030(2) 0.0110(14) -0.0019(14) -0.0032(13)
C30 0.025(2) 0.0399(17) 0.024(2) 0.0112(16) -0.0049(16) -0.0092(14)
C31 0.024(2) 0.0382(15) 0.021(2) 0.0016(16) -0.0048(15) -0.0101(15)
C32 0.0155(19) 0.0200(10) 0.019(2) 0.0015(12) 0.0006(12) -0.0034(10)
C33 0.0200(19) 0.0151(9) 0.0135(19) 0.0040(12) -0.0001(12) -0.0064(10)

_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 C22 1.931(3) . ?
Ir1 C19 2.085(4) . ?
Ir1 C16 2.091(4) . ?
Ir1 N1 2.154(3) . ?
Ir1 N3 2.171(3) . ?
Ir1 N5 2.177(3) . ?
N1 C2 1.359(5) . ?
N1 N2 1.404(4) . ?
N2 C4 1.350(5) . ?
N2 B 1.549(5) . ?
N3 C7 1.350(4) . ?
N3 N4 1.371(4) . ?
N4 C9 1.361(4) . ?
N4 B 1.546(5) . ?
N5 C12 1.343(5) . ?
N5 N6 1.386(4) . ?
N6 C14 1.347(5) . ?
N6 B 1.528(6) . ?
N7 C22 1.360(5) . ?
N7 C33 1.374(5) . ?
N7 H7 0.91(5) . ?
N8 C31 1.325(5) . ?
N8 C32 1.364(5) . ?
B H 1.0000 . ?
C1 C2 1.473(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.389(5) . ?
C3 C4 1.380(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.500(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.490(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.396(5) . ?
C8 C9 1.377(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.492(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.493(6) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.400(5) . ?
C13 C14 1.371(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.482(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.512(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.326(6) . ?
C17 C20 1.499(5) . ?
C18 C19 1.475(5) . ?
C18 C21 1.503(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.462(5) . ?
C23 C24 1.352(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.412(6) . ?
C24 H24 0.9500 . ?
C25 C33 1.398(5) . ?
C25 C26 1.435(5) . ?
C26 C27 1.338(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.437(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.398(6) . ?
C28 C32 1.418(5) . ?
C29 C30 1.369(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.427(5) . ?

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
C22 Ir1 C19 89.44(15) . . ?
C22 Ir1 C16 89.66(15) . . ?
C19 Ir1 C16 80.78(15) . . ?
C22 Ir1 N1 92.35(13) . . ?
C19 Ir1 N1 175.77(14) . . ?
C16 Ir1 N1 95.39(14) . . ?
C22 Ir1 N3 176.25(14) . . ?
C19 Ir1 N3 92.85(13) . . ?
C16 Ir1 N3 93.64(13) . . ?
N1 Ir1 N3 85.56(11) . . ?
C22 Ir1 N5 90.77(14) . . ?
C19 Ir1 N5 96.82(14) . . ?
C16 Ir1 N5 177.56(14) . . ?
N1 Ir1 N5 86.99(12) . . ?
N3 Ir1 N5 86.01(11) . . ?
C2 N1 N2 104.4(3) . . ?
C2 N1 Ir1 137.0(2) . . ?
N2 N1 Ir1 116.4(2) . . ?
C4 N2 N1 110.8(3) . . ?
C4 N2 B 130.2(3) . . ?
N1 N2 B 118.9(3) . . ?
C7 N3 N4 106.7(3) . . ?
C7 N3 Ir1 137.1(3) . . ?
N4 N3 Ir1 116.1(2) . . ?
C9 N4 N3 110.4(3) . . ?
C9 N4 B 128.1(3) . . ?
N3 N4 B 120.7(3) . . ?
C12 N5 N6 106.0(3) . . ?
C12 N5 Ir1 137.0(3) . . ?
N6 N5 Ir1 116.9(2) . . ?
C14 N6 N5 110.0(3) . . ?
C14 N6 B 129.8(3) . . ?
N5 N6 B 119.2(3) . . ?
C22 N7 C33 126.4(3) . . ?
C22 N7 H7 123(3) . . ?
C33 N7 H7 110(3) . . ?
C31 N8 C32 116.7(4) . . ?
N6 B N4 109.3(3) . . ?
N6 B N2 109.5(3) . . ?
N4 B N2 109.2(3) . . ?
N6 B H 109.6 . . ?
N4 B H 109.6 . . ?
N2 B H 109.6 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 110.7(3) . . ?
N1 C2 C1 121.4(3) . . ?
C3 C2 C1 128.0(3) . . ?
C4 C3 C2 106.8(3) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
N2 C4 C3 107.3(3) . . ?
N2 C4 C5 122.8(3) . . ?
C3 C4 C5 129.9(4) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 108.9(3) . . ?
N3 C7 C6 123.9(3) . . ?
C8 C7 C6 127.2(3) . . ?
C9 C8 C7 107.4(3) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
N4 C9 C8 106.6(3) . . ?
N4 C9 C10 123.5(3) . . ?
C8 C9 C10 129.8(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C12 C13 109.9(3) . . ?
N5 C12 C11 123.0(4) . . ?
C13 C12 C11 127.1(4) . . ?
C14 C13 C12 106.2(3) . . ?
C14 C13 H13 126.9 . . ?
C12 C13 H13 126.9 . . ?
N6 C14 C13 108.0(3) . . ?
N6 C14 C15 122.6(4) . . ?
C13 C14 C15 129.3(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Ir1 110.8(3) . . ?
C17 C16 H16A 109.5 . . ?
Ir1 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
Ir1 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C18 C17 C20 126.9(4) . . ?
C18 C17 C16 117.6(3) . . ?
C20 C17 C16 115.4(3) . . ?
C17 C18 C19 117.4(3) . . ?
C17 C18 C21 124.5(4) . . ?
C19 C18 C21 118.1(4) . . ?
C18 C19 Ir1 112.6(3) . . ?
C18 C19 H19A 109.1 . . ?
Ir1 C19 H19A 109.1 . . ?
C18 C19 H19B 109.1 . . ?
Ir1 C19 H19B 109.1 . . ?
H19A C19 H19B 107.8 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 113.2(3) . . ?
N7 C22 Ir1 123.5(3) . . ?
C23 C22 Ir1 123.3(3) . . ?
C24 C23 C22 122.1(4) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C25 C24 H24 119.2 . . ?
C33 C25 C24 117.3(3) . . ?
C33 C25 C26 117.8(4) . . ?
C24 C25 C26 124.9(4) . . ?
C27 C26 C25 121.5(4) . . ?
C27 C26 H26 119.3 . . ?
C25 C26 H26 119.3 . . ?
C26 C27 C28 121.7(4) . . ?
C26 C27 H27 119.2 . . ?
C28 C27 H27 119.2 . . ?
C29 C28 C32 116.9(4) . . ?
C29 C28 C27 124.3(4) . . ?
C32 C28 C27 118.7(4) . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C29 C30 C31 118.9(4) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N8 C31 C30 124.1(4) . . ?
N8 C31 H31 117.9 . . ?
C30 C31 H31 117.9 . . ?
N8 C32 C28 123.5(4) . . ?
N8 C32 C33 118.2(3) . . ?
C28 C32 C33 118.4(3) . . ?
N7 C33 C25 119.2(4) . . ?
N7 C33 C32 118.8(3) . . ?
C25 C33 C32 122.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C22 Ir1 N1 C2 36.3(4) . . . . ?
C16 Ir1 N1 C2 -53.6(4) . . . . ?
N3 Ir1 N1 C2 -146.8(4) . . . . ?
N5 Ir1 N1 C2 126.9(4) . . . . ?
C22 Ir1 N1 N2 -123.4(2) . . . . ?
C16 Ir1 N1 N2 146.7(2) . . . . ?
N3 Ir1 N1 N2 53.4(2) . . . . ?
N5 Ir1 N1 N2 -32.8(2) . . . . ?
C2 N1 N2 C4 -1.4(4) . . . . ?
Ir1 N1 N2 C4 164.5(3) . . . . ?
C2 N1 N2 B 176.9(3) . . . . ?
Ir1 N1 N2 B -17.3(4) . . . . ?
C19 Ir1 N3 C7 -37.8(4) . . . . ?
C16 Ir1 N3 C7 43.2(4) . . . . ?
N1 Ir1 N3 C7 138.3(4) . . . . ?
N5 Ir1 N3 C7 -134.4(4) . . . . ?
C19 Ir1 N3 N4 146.3(3) . . . . ?
C16 Ir1 N3 N4 -132.7(3) . . . . ?
N1 Ir1 N3 N4 -37.6(3) . . . . ?
N5 Ir1 N3 N4 49.7(3) . . . . ?
C7 N3 N4 C9 -1.0(4) . . . . ?
Ir1 N3 N4 C9 176.1(2) . . . . ?
C7 N3 N4 B 169.8(3) . . . . ?
Ir1 N3 N4 B -13.1(4) . . . . ?
C22 Ir1 N5 C12 -41.9(4) . . . . ?
C19 Ir1 N5 C12 47.6(4) . . . . ?
N1 Ir1 N5 C12 -134.2(4) . . . . ?
N3 Ir1 N5 C12 140.0(4) . . . . ?
C22 Ir1 N5 N6 141.9(2) . . . . ?
C19 Ir1 N5 N6 -128.6(2) . . . . ?
N1 Ir1 N5 N6 49.6(2) . . . . ?
N3 Ir1 N5 N6 -36.2(2) . . . . ?
C12 N5 N6 C14 -0.4(4) . . . . ?
Ir1 N5 N6 C14 176.9(2) . . . . ?
C12 N5 N6 B 169.3(3) . . . . ?
Ir1 N5 N6 B -13.4(4) . . . . ?
C14 N6 B N4 -124.5(4) . . . . ?
N5 N6 B N4 68.2(4) . . . . ?
C14 N6 B N2 115.9(4) . . . . ?
N5 N6 B N2 -51.5(4) . . . . ?
C9 N4 B N6 117.1(4) . . . . ?
N3 N4 B N6 -51.9(4) . . . . ?
C9 N4 B N2 -123.0(4) . . . . ?
N3 N4 B N2 67.9(4) . . . . ?
C4 N2 B N6 -110.6(4) . . . . ?
N1 N2 B N6 71.5(4) . . . . ?
C4 N2 B N4 129.7(4) . . . . ?
N1 N2 B N4 -48.2(4) . . . . ?
N2 N1 C2 C3 1.0(4) . . . . ?
Ir1 N1 C2 C3 -160.3(3) . . . . ?
N2 N1 C2 C1 -177.8(3) . . . . ?
Ir1 N1 C2 C1 20.9(6) . . . . ?
N1 C2 C3 C4 -0.2(5) . . . . ?
C1 C2 C3 C4 178.5(4) . . . . ?
N1 N2 C4 C3 1.3(5) . . . . ?
B N2 C4 C3 -176.7(4) . . . . ?
N1 N2 C4 C5 -179.4(4) . . . . ?
B N2 C4 C5 2.6(7) . . . . ?
C2 C3 C4 N2 -0.7(5) . . . . ?
C2 C3 C4 C5 -179.9(4) . . . . ?
N4 N3 C7 C8 0.8(4) . . . . ?
Ir1 N3 C7 C8 -175.4(3) . . . . ?
N4 N3 C7 C6 179.9(4) . . . . ?
Ir1 N3 C7 C6 3.8(6) . . . . ?
N3 C7 C8 C9 -0.3(5) . . . . ?
C6 C7 C8 C9 -179.4(4) . . . . ?
N3 N4 C9 C8 0.8(4) . . . . ?
B N4 C9 C8 -169.1(4) . . . . ?
N3 N4 C9 C10 -177.1(4) . . . . ?
B N4 C9 C10 13.0(6) . . . . ?
C7 C8 C9 N4 -0.3(4) . . . . ?
C7 C8 C9 C10 177.4(4) . . . . ?
N6 N5 C12 C13 -0.3(4) . . . . ?
Ir1 N5 C12 C13 -176.8(3) . . . . ?
N6 N5 C12 C11 178.8(3) . . . . ?
Ir1 N5 C12 C11 2.3(6) . . . . ?
N5 C12 C13 C14 0.9(4) . . . . ?
C11 C12 C13 C14 -178.1(4) . . . . ?
N5 N6 C14 C13 1.0(4) . . . . ?
B N6 C14 C13 -167.2(3) . . . . ?
N5 N6 C14 C15 -175.6(3) . . . . ?
B N6 C14 C15 16.1(6) . . . . ?
C12 C13 C14 N6 -1.2(4) . . . . ?
C12 C13 C14 C15 175.1(4) . . . . ?
C22 Ir1 C16 C17 81.7(3) . . . . ?
C19 Ir1 C16 C17 -7.8(2) . . . . ?
N1 Ir1 C16 C17 174.0(2) . . . . ?
N3 Ir1 C16 C17 -100.1(2) . . . . ?
Ir1 C16 C17 C18 8.0(4) . . . . ?
Ir1 C16 C17 C20 -173.8(3) . . . . ?
C20 C17 C18 C19 179.7(3) . . . . ?
C16 C17 C18 C19 -2.2(5) . . . . ?
C20 C17 C18 C21 0.2(7) . . . . ?
C16 C17 C18 C21 178.3(3) . . . . ?
C17 C18 C19 Ir1 -4.7(4) . . . . ?
C21 C18 C19 Ir1 174.8(3) . . . . ?
C22 Ir1 C19 C18 -82.8(3) . . . . ?
C16 Ir1 C19 C18 6.9(3) . . . . ?
N3 Ir1 C19 C18 100.2(3) . . . . ?
N5 Ir1 C19 C18 -173.5(3) . . . . ?
C33 N7 C22 C23 4.5(5) . . . . ?
C33 N7 C22 Ir1 -173.3(3) . . . . ?
C19 Ir1 C22 N7 30.6(3) . . . . ?
C16 Ir1 C22 N7 -50.2(3) . . . . ?
N1 Ir1 C22 N7 -145.6(3) . . . . ?
N5 Ir1 C22 N7 127.4(3) . . . . ?
C19 Ir1 C22 C23 -147.0(3) . . . . ?
C16 Ir1 C22 C23 132.2(3) . . . . ?
N1 Ir1 C22 C23 36.9(3) . . . . ?
N5 Ir1 C22 C23 -50.2(3) . . . . ?
N7 C22 C23 C24 -1.1(6) . . . . ?
Ir1 C22 C23 C24 176.7(3) . . . . ?
C22 C23 C24 C25 -2.1(6) . . . . ?
C23 C24 C25 C33 2.1(6) . . . . ?
C23 C24 C25 C26 -177.0(4) . . . . ?
C33 C25 C26 C27 -1.3(6) . . . . ?
C24 C25 C26 C27 177.8(4) . . . . ?
C25 C26 C27 C28 0.4(6) . . . . ?
C26 C27 C28 C29 179.8(4) . . . . ?
C26 C27 C28 C32 0.2(6) . . . . ?
C32 C28 C29 C30 0.1(6) . . . . ?
C27 C28 C29 C30 -179.5(4) . . . . ?
C28 C29 C30 C31 -1.4(6) . . . . ?
C32 N8 C31 C30 -1.2(6) . . . . ?
C29 C30 C31 N8 2.0(7) . . . . ?
C31 N8 C32 C28 -0.3(6) . . . . ?
C31 N8 C32 C33 179.9(4) . . . . ?
C29 C28 C32 N8 0.8(6) . . . . ?
C27 C28 C32 N8 -179.6(4) . . . . ?
C29 C28 C32 C33 -179.4(4) . . . . ?
C27 C28 C32 C33 0.1(6) . . . . ?
C22 N7 C33 C25 -4.6(6) . . . . ?
C22 N7 C33 C32 173.9(4) . . . . ?
C24 C25 C33 N7 1.0(5) . . . . ?
C26 C25 C33 N7 -179.8(3) . . . . ?
C24 C25 C33 C32 -177.5(4) . . . . ?
C26 C25 C33 C32 1.7(6) . . . . ?
N8 C32 C33 N7 0.2(6) . . . . ?
C28 C32 C33 N7 -179.6(3) . . . . ?
N8 C32 C33 C25 178.6(4) . . . . ?
C28 C32 C33 C25 -1.2(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.948
_diffrn_reflns_theta_full        30.75
_diffrn_measured_fraction_theta_full 0.948
_refine_diff_density_max         4.232
_refine_diff_density_min         -1.796
_refine_diff_density_rms         0.172




data_2_M
_database_code_depnum_ccdc_archive 'CCDC 731545'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H43 B Ir N9'
_chemical_formula_sum            'C36 H43 B Ir N9'
_chemical_formula_weight         804.80

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.0676(3)
_cell_length_b                   22.2040(7)
_cell_length_c                   13.7392(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.8360(10)
_cell_angle_gamma                90.00
_cell_volume                     3484.25(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8693
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      30.08

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    3.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_T_max  0.559
_exptl_absorpt_process_details   
;
SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
X-ray Solutions, Madison, Wisconsin, USA.
;
_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-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            91260
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.41
_diffrn_reflns_theta_max         30.52
_reflns_number_total             10431
_reflns_number_gt                8440
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker (2006). APEX 2. Version 2.1.'
_computing_cell_refinement       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_reduction        'Bruker (2006). APEX 2. Version 2.1.'
_computing_structure_solution    'Bruker (2006). APEX 2. Version 2.1.'
_computing_structure_refinement  'XL, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL v. 6.14 (Bruker, 2003)'

_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.

The asymmetric unit of the structure is formed by one mononuclear Ir(III)
complex 2. In this monoclinic polymorph crystal form of 2 the polypyridine
moiety occupies a region of the space opposite to that of the Tp^Me2^
ligand and features a trans-trans conformation of the pyridine rings.

All the non-hydrogen atoms were refined with anisotropic displacement
parameters. Some few reflections to low angle that present values very
below their calculated values, possibly partially covered for "beam
stopper" were eliminated at the end of the refinement (OMIT command).

The hydrogen atoms bonded to the nitrogen atoms were located from the
difference Fourier synthesis and refined isotropically with geometric
restraints. The other hydrogen atoms were placed in calculated
positions and refined with isotropic displacement parameters by using
a riding model.

;

_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^)+(0.0221P)^2^+2.9293P] 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         10431
_refine_ls_number_parameters     435
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0226
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_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 0.172131(7) 0.176468(4) 0.574158(6) 0.02077(3) Uani 1 1 d . . .
N1 N 0.23585(18) 0.17633(10) 0.74204(16) 0.0301(4) Uani 1 1 d . . .
N2 N 0.16617(18) 0.20601(10) 0.78885(15) 0.0293(4) Uani 1 1 d . . .
N3 N -0.00088(16) 0.16538(8) 0.58667(15) 0.0237(4) Uani 1 1 d . . .
N4 N -0.03128(17) 0.20113(9) 0.65520(15) 0.0277(4) Uani 1 1 d . . .
N5 N 0.14772(17) 0.27163(9) 0.58679(15) 0.0266(4) Uani 1 1 d . . .
N6 N 0.10055(18) 0.29018(9) 0.66084(15) 0.0284(4) Uani 1 1 d . . .
N7 N 0.15341(17) 0.14136(9) 0.36641(15) 0.0252(4) Uani 1 1 d D . .
H7N H 0.2174(18) 0.1221(11) 0.4024(19) 0.030 Uiso 1 1 d D . .
N8 N 0.12684(19) 0.08090(9) 0.11524(16) 0.0307(4) Uani 1 1 d . . .
N9 N 0.1783(2) -0.00291(12) -0.08998(19) 0.0485(6) Uani 1 1 d . . .
C1 C 0.3197(2) 0.14874(13) 0.8177(2) 0.0362(6) Uani 1 1 d . . .
C2 C 0.3019(3) 0.16012(15) 0.9119(2) 0.0429(7) Uani 1 1 d . . .
H2 H 0.3487 0.1459 0.9775 0.051 Uiso 1 1 calc R . .
C3 C 0.2051(3) 0.19541(13) 0.8915(2) 0.0375(6) Uani 1 1 d . . .
C4 C 0.4158(3) 0.11180(17) 0.8026(2) 0.0521(8) Uani 1 1 d . . .
H4A H 0.3852 0.0722 0.7754 0.078 Uiso 1 1 calc R . .
H4B H 0.4781 0.1068 0.8687 0.078 Uiso 1 1 calc R . .
H4C H 0.4473 0.1321 0.7539 0.078 Uiso 1 1 calc R . .
C5 C 0.1435(3) 0.21881(15) 0.9626(2) 0.0496(8) Uani 1 1 d . . .
H5A H 0.1537 0.2626 0.9695 0.074 Uiso 1 1 calc R . .
H5B H 0.1767 0.1999 1.0303 0.074 Uiso 1 1 calc R . .
H5C H 0.0599 0.2093 0.9346 0.074 Uiso 1 1 calc R . .
C6 C -0.09559(19) 0.13222(11) 0.53764(19) 0.0271(5) Uani 1 1 d . . .
C7 C -0.1860(2) 0.14677(13) 0.5762(2) 0.0344(6) Uani 1 1 d . . .
H7 H -0.2625 0.1300 0.5554 0.041 Uiso 1 1 calc R . .
C8 C -0.1428(2) 0.19017(12) 0.6501(2) 0.0335(6) Uani 1 1 d . . .
C9 C -0.0993(2) 0.08750(12) 0.4560(2) 0.0347(6) Uani 1 1 d . . .
H9A H -0.0288 0.0916 0.4358 0.052 Uiso 1 1 calc R . .
H9B H -0.1688 0.0947 0.3961 0.052 Uiso 1 1 calc R . .
H9C H -0.1026 0.0467 0.4822 0.052 Uiso 1 1 calc R . .
C10 C -0.2002(3) 0.22121(16) 0.7185(2) 0.0494(8) Uani 1 1 d . . .
H10A H -0.1607 0.2095 0.7902 0.074 Uiso 1 1 calc R . .
H10B H -0.2828 0.2094 0.6984 0.074 Uiso 1 1 calc R . .
H10C H -0.1946 0.2649 0.7116 0.074 Uiso 1 1 calc R . .
C11 C 0.1725(2) 0.32216(11) 0.5429(2) 0.0300(5) Uani 1 1 d . . .
C12 C 0.1422(3) 0.37256(12) 0.5898(2) 0.0374(6) Uani 1 1 d . . .
H12 H 0.1509 0.4136 0.5741 0.045 Uiso 1 1 calc R . .
C13 C 0.0975(3) 0.35116(12) 0.6625(2) 0.0380(6) Uani 1 1 d . . .
C14 C 0.2246(3) 0.32093(12) 0.4584(2) 0.0368(6) Uani 1 1 d . . .
H14A H 0.3079 0.3108 0.4866 0.055 Uiso 1 1 calc R . .
H14B H 0.2158 0.3606 0.4255 0.055 Uiso 1 1 calc R . .
H14C H 0.1843 0.2906 0.4074 0.055 Uiso 1 1 calc R . .
C15 C 0.0501(4) 0.38509(14) 0.7348(3) 0.0596(10) Uani 1 1 d . . .
H15A H -0.0326 0.3747 0.7208 0.089 Uiso 1 1 calc R . .
H15B H 0.0571 0.4285 0.7249 0.089 Uiso 1 1 calc R . .
H15C H 0.0946 0.3743 0.8058 0.089 Uiso 1 1 calc R . .
C16 C 0.3390(2) 0.18320(11) 0.5626(2) 0.0290(5) Uani 1 1 d . . .
H16A H 0.3362 0.2083 0.5023 0.035 Uiso 1 1 calc R . .
H16B H 0.3915 0.2033 0.6248 0.035 Uiso 1 1 calc R . .
C17 C 0.3873(2) 0.12213(12) 0.5515(2) 0.0296(5) Uani 1 1 d . . .
C18 C 0.3229(2) 0.07383(11) 0.55746(19) 0.0280(5) Uani 1 1 d . . .
C19 C 0.20613(19) 0.08504(10) 0.57180(18) 0.0254(5) Uani 1 1 d . . .
H19A H 0.2055 0.0666 0.6372 0.030 Uiso 1 1 calc R . .
H19B H 0.1437 0.0657 0.5150 0.030 Uiso 1 1 calc R . .
C20 C 0.5066(2) 0.12111(14) 0.5401(3) 0.0474(8) Uani 1 1 d . . .
H20A H 0.5298 0.0793 0.5342 0.071 Uiso 1 1 calc R . .
H20B H 0.5630 0.1399 0.6005 0.071 Uiso 1 1 calc R . .
H20C H 0.5050 0.1435 0.4782 0.071 Uiso 1 1 calc R . .
C21 C 0.3595(2) 0.00975(12) 0.5541(2) 0.0398(6) Uani 1 1 d . . .
H21A H 0.4389 0.0085 0.5495 0.060 Uiso 1 1 calc R . .
H21B H 0.3053 -0.0102 0.4939 0.060 Uiso 1 1 calc R . .
H21C H 0.3585 -0.0110 0.6167 0.060 Uiso 1 1 calc R . .
C22 C 0.1054(2) 0.17622(10) 0.42510(17) 0.0236(4) Uani 1 1 d . . .
C23 C 0.0020(2) 0.20686(11) 0.36546(19) 0.0294(5) Uani 1 1 d . . .
H23 H -0.0346 0.2342 0.3987 0.035 Uiso 1 1 calc R . .
C24 C -0.0460(2) 0.19815(12) 0.2619(2) 0.0345(6) Uani 1 1 d . . .
H24 H -0.1161 0.2186 0.2249 0.041 Uiso 1 1 calc R . .
C25 C 0.0070(3) 0.15930(12) 0.2093(2) 0.0361(6) Uani 1 1 d . . .
H25 H -0.0275 0.1528 0.1375 0.043 Uiso 1 1 calc R . .
C26 C 0.1091(2) 0.13099(11) 0.26310(18) 0.0288(5) Uani 1 1 d . . .
C27 C 0.1713(2) 0.08694(11) 0.21796(19) 0.0310(5) Uani 1 1 d . . .
C28 C 0.2666(3) 0.05349(14) 0.2775(2) 0.0418(7) Uani 1 1 d . . .
H28 H 0.2965 0.0589 0.3499 0.050 Uiso 1 1 calc R . .
C29 C 0.3172(3) 0.01177(15) 0.2287(2) 0.0464(7) Uani 1 1 d . . .
H29 H 0.3819 -0.0120 0.2674 0.056 Uiso 1 1 calc R . .
C30 C 0.2720(3) 0.00553(13) 0.1234(2) 0.0410(6) Uani 1 1 d . . .
H30 H 0.3056 -0.0223 0.0884 0.049 Uiso 1 1 calc R . .
C31 C 0.1763(2) 0.04060(11) 0.06915(19) 0.0326(5) Uani 1 1 d . . .
C32 C 0.1236(2) 0.03472(12) -0.04425(19) 0.0340(5) Uani 1 1 d . . .
C33 C 0.0232(3) 0.06598(13) -0.0983(2) 0.0398(6) Uani 1 1 d . . .
H33 H -0.0148 0.0914 -0.0634 0.048 Uiso 1 1 calc R . .
C34 C -0.0206(3) 0.05941(14) -0.2043(2) 0.0496(8) Uani 1 1 d . . .
H34 H -0.0882 0.0810 -0.2435 0.059 Uiso 1 1 calc R . .
C35 C 0.0357(3) 0.02090(16) -0.2516(2) 0.0533(8) Uani 1 1 d . . .
H35 H 0.0075 0.0152 -0.3240 0.064 Uiso 1 1 calc R . .
C36 C 0.1329(3) -0.00884(17) -0.1920(2) 0.0575(9) Uani 1 1 d . . .
H36 H 0.1708 -0.0355 -0.2252 0.069 Uiso 1 1 calc R . .
B1 B 0.0615(3) 0.24373(13) 0.7259(2) 0.0307(6) Uani 1 1 d . . .
H1 H 0.0271 0.2651 0.7735 0.037 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
Ir1 0.01880(4) 0.02137(4) 0.02300(4) -0.00267(4) 0.00795(3) -0.00174(3)
N1 0.0285(10) 0.0337(11) 0.0268(10) -0.0015(9) 0.0073(8) -0.0015(9)
N2 0.0337(11) 0.0306(11) 0.0236(10) -0.0051(8) 0.0095(8) -0.0053(9)
N3 0.0206(9) 0.0260(10) 0.0270(10) -0.0034(8) 0.0112(8) -0.0012(7)
N4 0.0288(10) 0.0302(10) 0.0275(10) -0.0046(8) 0.0140(8) 0.0002(8)
N5 0.0300(10) 0.0253(10) 0.0264(10) -0.0047(8) 0.0118(8) -0.0034(8)
N6 0.0358(11) 0.0257(10) 0.0260(10) -0.0065(8) 0.0130(9) -0.0015(8)
N7 0.0263(10) 0.0261(10) 0.0241(10) -0.0015(8) 0.0093(8) 0.0031(8)
N8 0.0389(11) 0.0272(10) 0.0287(11) -0.0040(8) 0.0147(9) -0.0001(9)
N9 0.0593(16) 0.0525(16) 0.0368(13) -0.0113(12) 0.0196(12) 0.0094(13)
C1 0.0328(13) 0.0395(15) 0.0302(13) 0.0010(11) 0.0019(11) -0.0027(11)
C2 0.0483(17) 0.0479(17) 0.0262(14) 0.0016(12) 0.0034(12) -0.0066(13)
C3 0.0488(16) 0.0361(14) 0.0268(13) -0.0032(11) 0.0112(12) -0.0110(12)
C4 0.0405(16) 0.068(2) 0.0398(16) 0.0027(15) 0.0015(13) 0.0150(15)
C5 0.071(2) 0.0519(19) 0.0297(14) -0.0045(13) 0.0220(15) -0.0050(16)
C6 0.0201(10) 0.0294(12) 0.0310(12) -0.0006(10) 0.0072(9) -0.0013(9)
C7 0.0208(11) 0.0443(15) 0.0396(14) -0.0026(12) 0.0119(10) -0.0023(10)
C8 0.0285(12) 0.0425(15) 0.0345(13) 0.0021(11) 0.0170(11) 0.0038(10)
C9 0.0285(12) 0.0324(13) 0.0419(15) -0.0114(11) 0.0098(11) -0.0087(10)
C10 0.0410(16) 0.069(2) 0.0478(18) -0.0078(16) 0.0275(14) 0.0044(15)
C11 0.0331(12) 0.0275(12) 0.0289(11) -0.0006(10) 0.0092(10) -0.0052(10)
C12 0.0506(16) 0.0232(12) 0.0367(14) -0.0025(11) 0.0119(12) -0.0046(11)
C13 0.0511(16) 0.0271(13) 0.0360(14) -0.0068(11) 0.0142(13) 0.0001(12)
C14 0.0427(14) 0.0319(13) 0.0398(14) 0.0049(12) 0.0188(12) -0.0046(11)
C15 0.101(3) 0.0338(16) 0.057(2) -0.0136(15) 0.043(2) 0.0040(17)
C16 0.0219(10) 0.0290(13) 0.0383(13) -0.0053(10) 0.0127(10) -0.0043(9)
C17 0.0198(10) 0.0321(13) 0.0381(13) -0.0044(11) 0.0109(10) -0.0003(9)
C18 0.0236(11) 0.0280(12) 0.0327(13) -0.0023(10) 0.0095(10) 0.0008(9)
C19 0.0210(10) 0.0258(11) 0.0302(12) -0.0009(9) 0.0095(9) -0.0016(8)
C20 0.0282(13) 0.0419(16) 0.079(2) -0.0087(16) 0.0275(15) -0.0034(12)
C21 0.0338(13) 0.0314(14) 0.0584(18) 0.0030(13) 0.0206(13) 0.0060(11)
C22 0.0261(10) 0.0205(10) 0.0261(11) -0.0032(9) 0.0110(9) -0.0016(9)
C23 0.0318(12) 0.0266(12) 0.0311(12) 0.0001(10) 0.0121(10) 0.0057(10)
C24 0.0368(14) 0.0335(13) 0.0319(13) 0.0041(11) 0.0091(11) 0.0117(11)
C25 0.0440(15) 0.0381(14) 0.0243(12) 0.0004(10) 0.0083(11) 0.0103(12)
C26 0.0329(12) 0.0291(12) 0.0258(12) -0.0026(10) 0.0116(10) 0.0012(10)
C27 0.0362(13) 0.0310(13) 0.0281(12) -0.0047(10) 0.0138(11) 0.0011(10)
C28 0.0422(15) 0.0506(17) 0.0303(14) -0.0080(12) 0.0087(12) 0.0113(13)
C29 0.0426(16) 0.0532(19) 0.0407(16) -0.0081(14) 0.0096(13) 0.0156(14)
C30 0.0434(15) 0.0419(16) 0.0413(15) -0.0097(13) 0.0189(13) 0.0083(12)
C31 0.0414(14) 0.0290(12) 0.0311(12) -0.0051(10) 0.0167(11) -0.0028(11)
C32 0.0472(15) 0.0283(13) 0.0307(13) -0.0047(10) 0.0184(11) -0.0038(11)
C33 0.0563(17) 0.0326(14) 0.0322(14) -0.0022(11) 0.0168(13) 0.0013(13)
C34 0.069(2) 0.0409(17) 0.0347(15) 0.0058(13) 0.0104(15) 0.0018(15)
C35 0.082(2) 0.054(2) 0.0264(14) -0.0043(13) 0.0211(16) -0.0040(18)
C36 0.078(2) 0.065(2) 0.0343(16) -0.0120(15) 0.0248(17) 0.0096(19)
B1 0.0368(15) 0.0316(14) 0.0278(14) -0.0062(11) 0.0160(12) -0.0021(12)

_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 C22 1.944(2) . ?
Ir1 C19 2.073(2) . ?
Ir1 C16 2.076(2) . ?
Ir1 N5 2.148(2) . ?
Ir1 N3 2.1635(18) . ?
Ir1 N1 2.183(2) . ?
N1 C1 1.342(3) . ?
N1 N2 1.380(3) . ?
N2 C3 1.355(3) . ?
N2 B1 1.529(4) . ?
N3 C6 1.344(3) . ?
N3 N4 1.369(3) . ?
N4 C8 1.347(3) . ?
N4 B1 1.546(4) . ?
N5 C11 1.352(3) . ?
N5 N6 1.379(3) . ?
N6 C13 1.355(3) . ?
N6 B1 1.535(4) . ?
N7 C26 1.365(3) . ?
N7 C22 1.373(3) . ?
N7 H7N 0.882(17) . ?
N8 C31 1.343(3) . ?
N8 C27 1.345(3) . ?
N9 C36 1.337(4) . ?
N9 C32 1.340(3) . ?
C1 C2 1.402(4) . ?
C1 C4 1.488(4) . ?
C2 C3 1.359(4) . ?
C2 H2 0.9500 . ?
C3 C5 1.499(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.396(3) . ?
C6 C9 1.489(3) . ?
C7 C8 1.375(4) . ?
C7 H7 0.9500 . ?
C8 C10 1.503(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.397(4) . ?
C11 C14 1.489(4) . ?
C12 C13 1.365(4) . ?
C12 H12 0.9500 . ?
C13 C15 1.499(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.503(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.342(3) . ?
C17 C20 1.497(3) . ?
C18 C21 1.495(3) . ?
C18 C19 1.506(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.425(3) . ?
C23 C24 1.366(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.405(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.486(3) . ?
C27 C28 1.391(4) . ?
C28 C29 1.395(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.378(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.486(3) . ?
C32 C33 1.385(4) . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.379(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.364(5) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
B1 H1 1.0000 . ?

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
C22 Ir1 C19 89.86(9) . . ?
C22 Ir1 C16 90.10(10) . . ?
C19 Ir1 C16 82.39(9) . . ?
C22 Ir1 N5 93.84(8) . . ?
C19 Ir1 N5 175.79(8) . . ?
C16 Ir1 N5 95.57(8) . . ?
C22 Ir1 N3 90.07(8) . . ?
C19 Ir1 N3 95.21(8) . . ?
C16 Ir1 N3 177.59(8) . . ?
N5 Ir1 N3 86.82(7) . . ?
C22 Ir1 N1 176.38(8) . . ?
C19 Ir1 N1 90.64(9) . . ?
C16 Ir1 N1 93.52(9) . . ?
N5 Ir1 N1 85.80(8) . . ?
N3 Ir1 N1 86.31(8) . . ?
C1 N1 N2 106.1(2) . . ?
C1 N1 Ir1 137.68(18) . . ?
N2 N1 Ir1 115.59(15) . . ?
C3 N2 N1 110.1(2) . . ?
C3 N2 B1 129.0(2) . . ?
N1 N2 B1 120.95(19) . . ?
C6 N3 N4 106.80(18) . . ?
C6 N3 Ir1 135.16(16) . . ?
N4 N3 Ir1 117.93(14) . . ?
C8 N4 N3 110.2(2) . . ?
C8 N4 B1 130.7(2) . . ?
N3 N4 B1 119.09(18) . . ?
C11 N5 N6 106.50(19) . . ?
C11 N5 Ir1 136.43(17) . . ?
N6 N5 Ir1 116.96(14) . . ?
C13 N6 N5 109.3(2) . . ?
C13 N6 B1 130.3(2) . . ?
N5 N6 B1 120.40(19) . . ?
C26 N7 C22 127.4(2) . . ?
C26 N7 H7N 118.7(18) . . ?
C22 N7 H7N 113.8(18) . . ?
C31 N8 C27 118.3(2) . . ?
C36 N9 C32 117.1(3) . . ?
N1 C1 C2 109.3(3) . . ?
N1 C1 C4 124.8(3) . . ?
C2 C1 C4 125.9(3) . . ?
C3 C2 C1 106.9(2) . . ?
C3 C2 H2 126.5 . . ?
C1 C2 H2 126.5 . . ?
N2 C3 C2 107.5(2) . . ?
N2 C3 C5 122.7(3) . . ?
C2 C3 C5 129.8(3) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 109.0(2) . . ?
N3 C6 C9 123.9(2) . . ?
C7 C6 C9 127.1(2) . . ?
C8 C7 C6 106.6(2) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
N4 C8 C7 107.4(2) . . ?
N4 C8 C10 122.6(3) . . ?
C7 C8 C10 129.9(2) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 109.3(2) . . ?
N5 C11 C14 122.8(2) . . ?
C12 C11 C14 127.8(2) . . ?
C13 C12 C11 106.4(2) . . ?
C13 C12 H12 126.8 . . ?
C11 C12 H12 126.8 . . ?
N6 C13 C12 108.4(2) . . ?
N6 C13 C15 122.1(3) . . ?
C12 C13 C15 129.5(3) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Ir1 111.12(15) . . ?
C17 C16 H16A 109.4 . . ?
Ir1 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
Ir1 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C20 126.1(2) . . ?
C18 C17 C16 117.6(2) . . ?
C20 C17 C16 116.2(2) . . ?
C17 C18 C21 125.2(2) . . ?
C17 C18 C19 117.4(2) . . ?
C21 C18 C19 117.4(2) . . ?
C18 C19 Ir1 111.24(16) . . ?
C18 C19 H19A 109.4 . . ?
Ir1 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
Ir1 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 112.9(2) . . ?
N7 C22 Ir1 120.69(17) . . ?
C23 C22 Ir1 126.33(17) . . ?
C24 C23 C22 122.0(2) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C26 C25 C24 119.0(2) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
N7 C26 C25 117.8(2) . . ?
N7 C26 C27 117.6(2) . . ?
C25 C26 C27 124.5(2) . . ?
N8 C27 C28 122.5(2) . . ?
N8 C27 C26 114.8(2) . . ?
C28 C27 C26 122.6(2) . . ?
C27 C28 C29 118.6(3) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 119.0(3) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C29 C30 C31 119.0(2) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
N8 C31 C30 122.6(2) . . ?
N8 C31 C32 116.6(2) . . ?
C30 C31 C32 120.8(2) . . ?
N9 C32 C33 122.6(2) . . ?
N9 C32 C31 115.9(2) . . ?
C33 C32 C31 121.5(2) . . ?
C34 C33 C32 118.8(3) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 118.7(3) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C36 C35 C34 118.5(3) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
N9 C36 C35 124.3(3) . . ?
N9 C36 H36 117.9 . . ?
C35 C36 H36 117.9 . . ?
N2 B1 N6 110.2(2) . . ?
N2 B1 N4 108.6(2) . . ?
N6 B1 N4 110.0(2) . . ?
N2 B1 H1 109.4 . . ?
N6 B1 H1 109.4 . . ?
N4 B1 H1 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 Ir1 N1 C1 35.7(3) . . . . ?
C16 Ir1 N1 C1 -46.7(3) . . . . ?
N5 Ir1 N1 C1 -142.0(3) . . . . ?
N3 Ir1 N1 C1 130.9(3) . . . . ?
C19 Ir1 N1 N2 -133.74(17) . . . . ?
C16 Ir1 N1 N2 143.85(17) . . . . ?
N5 Ir1 N1 N2 48.51(16) . . . . ?
N3 Ir1 N1 N2 -38.56(16) . . . . ?
C1 N1 N2 C3 -1.6(3) . . . . ?
Ir1 N1 N2 C3 171.05(17) . . . . ?
C1 N1 N2 B1 178.9(2) . . . . ?
Ir1 N1 N2 B1 -8.4(3) . . . . ?
C22 Ir1 N3 C6 41.7(2) . . . . ?
C19 Ir1 N3 C6 -48.2(2) . . . . ?
N5 Ir1 N3 C6 135.5(2) . . . . ?
N1 Ir1 N3 C6 -138.5(2) . . . . ?
C22 Ir1 N3 N4 -134.01(17) . . . . ?
C19 Ir1 N3 N4 136.12(17) . . . . ?
N5 Ir1 N3 N4 -40.17(16) . . . . ?
N1 Ir1 N3 N4 45.82(17) . . . . ?
C6 N3 N4 C8 0.7(3) . . . . ?
Ir1 N3 N4 C8 177.48(16) . . . . ?
C6 N3 N4 B1 178.4(2) . . . . ?
Ir1 N3 N4 B1 -4.8(3) . . . . ?
C22 Ir1 N5 C11 -50.3(2) . . . . ?
C16 Ir1 N5 C11 40.2(3) . . . . ?
N3 Ir1 N5 C11 -140.1(2) . . . . ?
N1 Ir1 N5 C11 133.3(2) . . . . ?
C22 Ir1 N5 N6 134.06(17) . . . . ?
C16 Ir1 N5 N6 -135.46(17) . . . . ?
N3 Ir1 N5 N6 44.20(16) . . . . ?
N1 Ir1 N5 N6 -42.33(16) . . . . ?
C11 N5 N6 C13 -0.4(3) . . . . ?
Ir1 N5 N6 C13 176.47(17) . . . . ?
C11 N5 N6 B1 179.7(2) . . . . ?
Ir1 N5 N6 B1 -3.4(3) . . . . ?
N2 N1 C1 C2 1.0(3) . . . . ?
Ir1 N1 C1 C2 -169.1(2) . . . . ?
N2 N1 C1 C4 -179.2(3) . . . . ?
Ir1 N1 C1 C4 10.7(5) . . . . ?
N1 C1 C2 C3 -0.1(3) . . . . ?
C4 C1 C2 C3 -179.9(3) . . . . ?
N1 N2 C3 C2 1.6(3) . . . . ?
B1 N2 C3 C2 -179.0(3) . . . . ?
N1 N2 C3 C5 -176.6(2) . . . . ?
B1 N2 C3 C5 2.8(4) . . . . ?
C1 C2 C3 N2 -0.9(3) . . . . ?
C1 C2 C3 C5 177.1(3) . . . . ?
N4 N3 C6 C7 -0.5(3) . . . . ?
Ir1 N3 C6 C7 -176.55(18) . . . . ?
N4 N3 C6 C9 179.6(2) . . . . ?
Ir1 N3 C6 C9 3.6(4) . . . . ?
N3 C6 C7 C8 0.2(3) . . . . ?
C9 C6 C7 C8 -180.0(3) . . . . ?
N3 N4 C8 C7 -0.5(3) . . . . ?
B1 N4 C8 C7 -177.9(3) . . . . ?
N3 N4 C8 C10 178.1(2) . . . . ?
B1 N4 C8 C10 0.7(4) . . . . ?
C6 C7 C8 N4 0.2(3) . . . . ?
C6 C7 C8 C10 -178.3(3) . . . . ?
N6 N5 C11 C12 0.6(3) . . . . ?
Ir1 N5 C11 C12 -175.42(18) . . . . ?
N6 N5 C11 C14 -179.7(2) . . . . ?
Ir1 N5 C11 C14 4.3(4) . . . . ?
N5 C11 C12 C13 -0.5(3) . . . . ?
C14 C11 C12 C13 179.8(3) . . . . ?
N5 N6 C13 C12 0.1(3) . . . . ?
B1 N6 C13 C12 180.0(3) . . . . ?
N5 N6 C13 C15 179.7(3) . . . . ?
B1 N6 C13 C15 -0.5(5) . . . . ?
C11 C12 C13 N6 0.2(3) . . . . ?
C11 C12 C13 C15 -179.3(3) . . . . ?
C22 Ir1 C16 C17 -85.85(19) . . . . ?
C19 Ir1 C16 C17 4.00(18) . . . . ?
N5 Ir1 C16 C17 -179.71(18) . . . . ?
N1 Ir1 C16 C17 94.17(18) . . . . ?
Ir1 C16 C17 C18 -4.3(3) . . . . ?
Ir1 C16 C17 C20 178.7(2) . . . . ?
C20 C17 C18 C21 0.3(5) . . . . ?
C16 C17 C18 C21 -176.4(2) . . . . ?
C20 C17 C18 C19 178.3(3) . . . . ?
C16 C17 C18 C19 1.6(4) . . . . ?
C17 C18 C19 Ir1 1.8(3) . . . . ?
C21 C18 C19 Ir1 -179.93(19) . . . . ?
C22 Ir1 C19 C18 86.89(17) . . . . ?
C16 Ir1 C19 C18 -3.23(17) . . . . ?
N3 Ir1 C19 C18 176.95(16) . . . . ?
N1 Ir1 C19 C18 -96.70(17) . . . . ?
C26 N7 C22 C23 -4.5(3) . . . . ?
C26 N7 C22 Ir1 171.71(19) . . . . ?
C19 Ir1 C22 N7 -37.44(19) . . . . ?
C16 Ir1 C22 N7 44.95(19) . . . . ?
N5 Ir1 C22 N7 140.54(18) . . . . ?
N3 Ir1 C22 N7 -132.65(18) . . . . ?
C19 Ir1 C22 C23 138.2(2) . . . . ?
C16 Ir1 C22 C23 -139.4(2) . . . . ?
N5 Ir1 C22 C23 -43.8(2) . . . . ?
N3 Ir1 C22 C23 43.0(2) . . . . ?
N7 C22 C23 C24 4.1(3) . . . . ?
Ir1 C22 C23 C24 -171.9(2) . . . . ?
C22 C23 C24 C25 -1.6(4) . . . . ?
C23 C24 C25 C26 -1.2(4) . . . . ?
C22 N7 C26 C25 2.0(4) . . . . ?
C22 N7 C26 C27 -174.4(2) . . . . ?
C24 C25 C26 N7 1.1(4) . . . . ?
C24 C25 C26 C27 177.3(3) . . . . ?
C31 N8 C27 C28 0.5(4) . . . . ?
C31 N8 C27 C26 -178.1(2) . . . . ?
N7 C26 C27 N8 -176.9(2) . . . . ?
C25 C26 C27 N8 6.9(4) . . . . ?
N7 C26 C27 C28 4.5(4) . . . . ?
C25 C26 C27 C28 -171.7(3) . . . . ?
N8 C27 C28 C29 -0.5(5) . . . . ?
C26 C27 C28 C29 178.0(3) . . . . ?
C27 C28 C29 C30 0.6(5) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C27 N8 C31 C30 -0.6(4) . . . . ?
C27 N8 C31 C32 179.2(2) . . . . ?
C29 C30 C31 N8 0.7(4) . . . . ?
C29 C30 C31 C32 -179.1(3) . . . . ?
C36 N9 C32 C33 1.0(5) . . . . ?
C36 N9 C32 C31 -179.7(3) . . . . ?
N8 C31 C32 N9 176.0(2) . . . . ?
C30 C31 C32 N9 -4.2(4) . . . . ?
N8 C31 C32 C33 -4.7(4) . . . . ?
C30 C31 C32 C33 175.2(3) . . . . ?
N9 C32 C33 C34 -1.8(4) . . . . ?
C31 C32 C33 C34 178.9(3) . . . . ?
C32 C33 C34 C35 1.5(5) . . . . ?
C33 C34 C35 C36 -0.4(5) . . . . ?
C32 N9 C36 C35 0.2(5) . . . . ?
C34 C35 C36 N9 -0.4(6) . . . . ?
C3 N2 B1 N6 126.8(3) . . . . ?
N1 N2 B1 N6 -53.8(3) . . . . ?
C3 N2 B1 N4 -112.7(3) . . . . ?
N1 N2 B1 N4 66.7(3) . . . . ?
C13 N6 B1 N2 -118.1(3) . . . . ?
N5 N6 B1 N2 61.8(3) . . . . ?
C13 N6 B1 N4 122.3(3) . . . . ?
N5 N6 B1 N4 -57.9(3) . . . . ?
C8 N4 B1 N2 119.2(3) . . . . ?
N3 N4 B1 N2 -58.0(3) . . . . ?
C8 N4 B1 N6 -120.2(3) . . . . ?
N3 N4 B1 N6 62.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        30.52
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.193
_refine_diff_density_min         -0.801
_refine_diff_density_rms         0.087


data_2_T
_database_code_depnum_ccdc_archive 'CCDC 731546'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H43 B Ir N9), C4 H10 O'
_chemical_formula_sum            'C76 H96 B2 Ir2 N18 O'
_chemical_formula_weight         1683.73

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'
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                   10.2938(15)
_cell_length_b                   11.8722(17)
_cell_length_c                   16.064(2)
_cell_angle_alpha                100.103(4)
_cell_angle_beta                 102.473(3)
_cell_angle_gamma                95.845(3)
_cell_volume                     1867.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      23.74

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             850
_exptl_absorpt_coefficient_mu    3.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5509
_exptl_absorpt_correction_T_max  0.7038
_exptl_absorpt_process_details   
;
SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
X-ray Solutions, Madison, Wisconsin, USA.
;
_diffrn_ambient_temperature      223(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-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            44999
_diffrn_reflns_av_R_equivalents  0.0695
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         26.77
_reflns_number_total             7919
_reflns_number_gt                6146
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker (2006). APEX 2. Version 2.1.'
_computing_cell_refinement       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_reduction        'Bruker (2006). APEX 2. Version 2.1.'
_computing_structure_solution    'Bruker (2006). APEX 2. Version 2.1.'
_computing_structure_refinement  'XL, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL v. 6.14 (Bruker, 2003)'

_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.

The asymmetric unit of the structure is formed by one mononuclear Ir(III)
complex 2 and a half solvation diethyl ether molecule. In this triclinic
polymorph crystal form of 2, on the contrary to the monoclinic crystal
form, the polypyridine moiety occupies an adjacent region of the space to
that of the Tp^Me2^ ligand and features a cis-trans conformation of the
pyridine rings.

The solvent diethyl ether molecule was observed close a crystallographic
inversion centre. In this way, there are no atoms on the special position,
but nevertheless the diethyl ether molecule is disordered around the
inversion centre in a 1:1 ratio. Therefore in the refinement the
disordered atoms have been flanked by PART -1 and PART 0 and the site
occupation factors fixed to 0.5, taking into account the multiplicity of
this special position. Several geometric restraints (DFIX commands) were
needed to maintain a reasonable molecular geometry and other restraints
(SIMU, DELU) have been used to make the ADP values of the disordered
atoms more reasonable

All the non-hydrogen atoms were refined with anisotropic displacement
parameters. Some few reflections to low angle that present values very
below their calculated values, possibly partially covered for "beam
stopper" were eliminated at the end of the refinement (OMIT command).

The hydrogen atoms bonded to the nitrogen atoms were located from the
difference Fourier synthesis and refined isotropically with geometric
restraints. The other hydrogen atoms were placed in calculated
positions and refined with isotropic displacement parameters by using a
riding model.
;

_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^)+(0.0632P)^2^+9.5263P] 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         7919
_refine_ls_number_parameters     480
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1364
_refine_ls_wR_factor_gt          0.1220
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.111
_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 0.36654(3) 0.75562(2) 0.22552(2) 0.03258(11) Uani 1 1 d . . .
N1 N 0.2147(6) 0.8392(5) 0.2809(4) 0.0375(14) Uani 1 1 d . . .
N2 N 0.2352(6) 0.9592(5) 0.3001(4) 0.0380(15) Uani 1 1 d . . .
N3 N 0.3637(6) 0.8871(5) 0.1482(4) 0.0356(14) Uani 1 1 d . . .
N4 N 0.3617(6) 0.9999(5) 0.1880(4) 0.0345(14) Uani 1 1 d . . .
N5 N 0.5161(6) 0.8821(6) 0.3234(4) 0.0408(15) Uani 1 1 d . . .
N6 N 0.4862(7) 0.9932(5) 0.3419(4) 0.0398(15) Uani 1 1 d . . .
N7 N 0.6112(7) 0.7654(5) 0.1677(4) 0.0366(14) Uani 1 1 d D . .
H7N H 0.616(9) 0.842(2) 0.182(5) 0.044 Uiso 1 1 d D . .
N8 N 0.7819(6) 0.9413(6) 0.1638(4) 0.0414(16) Uani 1 1 d . . .
N9 N 0.9061(8) 1.2459(7) 0.1990(6) 0.061(2) Uani 1 1 d . . .
C1 C 0.1007(8) 0.8069(7) 0.3038(6) 0.0395(18) Uani 1 1 d . . .
C2 C 0.0494(8) 0.9044(7) 0.3367(6) 0.0432(19) Uani 1 1 d . . .
H2 H -0.0297 0.9056 0.3569 0.052 Uiso 1 1 calc R . .
C3 C 0.1357(8) 0.9979(7) 0.3340(5) 0.0362(17) Uani 1 1 d . . .
C4 C 0.0396(9) 0.6838(7) 0.2935(7) 0.056(3) Uani 1 1 d . . .
H4A H 0.0363 0.6419 0.2353 0.084 Uiso 1 1 calc R . .
H4B H -0.0509 0.6814 0.3023 0.084 Uiso 1 1 calc R . .
H4C H 0.0937 0.6483 0.3360 0.084 Uiso 1 1 calc R . .
C5 C 0.1287(10) 1.1242(7) 0.3627(6) 0.051(2) Uani 1 1 d . . .
H5A H 0.2086 1.1595 0.4077 0.077 Uiso 1 1 calc R . .
H5B H 0.0496 1.1328 0.3855 0.077 Uiso 1 1 calc R . .
H5C H 0.1236 1.1619 0.3134 0.077 Uiso 1 1 calc R . .
C6 C 0.3614(7) 0.8879(7) 0.0645(5) 0.0359(16) Uani 1 1 d . . .
C7 C 0.3563(8) 1.0011(7) 0.0507(5) 0.0393(18) Uani 1 1 d . . .
H7 H 0.3532 1.0257 -0.0022 0.047 Uiso 1 1 calc R . .
C8 C 0.3565(8) 1.0688(6) 0.1294(6) 0.0385(18) Uani 1 1 d . . .
C9 C 0.3603(10) 0.7825(7) -0.0013(6) 0.049(2) Uani 1 1 d . . .
H9A H 0.3958 0.7234 0.0280 0.074 Uiso 1 1 calc R . .
H9B H 0.4156 0.8012 -0.0402 0.074 Uiso 1 1 calc R . .
H9C H 0.2688 0.7541 -0.0345 0.074 Uiso 1 1 calc R . .
C10 C 0.3442(10) 1.1955(7) 0.1480(7) 0.055(2) Uani 1 1 d . . .
H10A H 0.2574 1.2051 0.1604 0.083 Uiso 1 1 calc R . .
H10B H 0.3522 1.2281 0.0977 0.083 Uiso 1 1 calc R . .
H10C H 0.4151 1.2351 0.1979 0.083 Uiso 1 1 calc R . .
C11 C 0.6287(8) 0.8767(8) 0.3821(6) 0.048(2) Uani 1 1 d . . .
C12 C 0.6705(10) 0.9841(9) 0.4379(6) 0.057(3) Uani 1 1 d . . .
H12 H 0.7475 1.0046 0.4842 0.069 Uiso 1 1 calc R . .
C13 C 0.5783(9) 1.0545(8) 0.4127(6) 0.049(2) Uani 1 1 d . . .
C14 C 0.6921(10) 0.7702(9) 0.3848(7) 0.061(3) Uani 1 1 d . . .
H14A H 0.6456 0.7204 0.4143 0.091 Uiso 1 1 calc R . .
H14B H 0.7858 0.7907 0.4159 0.091 Uiso 1 1 calc R . .
H14C H 0.6862 0.7298 0.3258 0.091 Uiso 1 1 calc R . .
C15 C 0.5719(12) 1.1749(8) 0.4555(7) 0.070(3) Uani 1 1 d . . .
H15A H 0.6256 1.2289 0.4332 0.105 Uiso 1 1 calc R . .
H15B H 0.6066 1.1849 0.5179 0.105 Uiso 1 1 calc R . .
H15C H 0.4793 1.1893 0.4435 0.105 Uiso 1 1 calc R . .
C16 C 0.3597(9) 0.6279(7) 0.2984(6) 0.045(2) Uani 1 1 d . . .
H16A H 0.4500 0.6075 0.3162 0.054 Uiso 1 1 calc R . .
H16B H 0.3307 0.6579 0.3512 0.054 Uiso 1 1 calc R . .
C17 C 0.2636(8) 0.5203(7) 0.2470(6) 0.042(2) Uani 1 1 d . . .
C18 C 0.1977(8) 0.5222(6) 0.1666(6) 0.0421(19) Uani 1 1 d . . .
C19 C 0.2203(8) 0.6343(7) 0.1343(5) 0.0413(18) Uani 1 1 d . . .
H19A H 0.1357 0.6663 0.1228 0.050 Uiso 1 1 calc R . .
H19B H 0.2487 0.6178 0.0795 0.050 Uiso 1 1 calc R . .
C20 C 0.2496(11) 0.4217(8) 0.2945(7) 0.060(3) Uani 1 1 d . . .
H20A H 0.1834 0.3590 0.2572 0.090 Uiso 1 1 calc R . .
H20B H 0.2210 0.4486 0.3473 0.090 Uiso 1 1 calc R . .
H20C H 0.3356 0.3943 0.3093 0.090 Uiso 1 1 calc R . .
C21 C 0.1009(11) 0.4268(8) 0.1040(7) 0.062(3) Uani 1 1 d . . .
H21A H 0.1318 0.4082 0.0509 0.093 Uiso 1 1 calc R . .
H21B H 0.0129 0.4512 0.0905 0.093 Uiso 1 1 calc R . .
H21C H 0.0949 0.3590 0.1297 0.093 Uiso 1 1 calc R . .
C22 C 0.5069(7) 0.6906(6) 0.1774(5) 0.0362(17) Uani 1 1 d . . .
C23 C 0.5171(8) 0.5724(7) 0.1465(6) 0.0421(19) Uani 1 1 d . . .
H23 H 0.4502 0.5143 0.1497 0.050 Uiso 1 1 calc R . .
C24 C 0.6215(10) 0.5420(8) 0.1126(6) 0.053(2) Uani 1 1 d . . .
H24 H 0.6259 0.4631 0.0942 0.063 Uiso 1 1 calc R . .
C25 C 0.7232(9) 0.6248(8) 0.1042(6) 0.051(2) Uani 1 1 d . . .
H25 H 0.7947 0.6031 0.0801 0.061 Uiso 1 1 calc R . .
C26 C 0.7133(8) 0.7365(7) 0.1322(5) 0.0401(18) Uani 1 1 d . . .
C27 C 0.8123(8) 0.8368(8) 0.1296(6) 0.0437(19) Uani 1 1 d . . .
C28 C 0.9260(8) 0.8279(9) 0.0949(6) 0.052(2) Uani 1 1 d . . .
H28 H 0.9462 0.7552 0.0717 0.063 Uiso 1 1 calc R . .
C29 C 1.0053(9) 0.9258(10) 0.0955(7) 0.060(3) Uani 1 1 d . . .
H29 H 1.0816 0.9210 0.0725 0.072 Uiso 1 1 calc R . .
C30 C 0.9768(9) 1.0326(10) 0.1291(6) 0.059(3) Uani 1 1 d . . .
H30 H 1.0317 1.1006 0.1285 0.070 Uiso 1 1 calc R . .
C31 C 0.8636(7) 1.0374(8) 0.1642(6) 0.0433(19) Uani 1 1 d . . .
C32 C 0.8280(8) 1.1504(8) 0.2031(6) 0.046(2) Uani 1 1 d . . .
C33 C 0.7188(10) 1.1561(9) 0.2395(7) 0.059(3) Uani 1 1 d . . .
H33 H 0.6658 1.0879 0.2418 0.071 Uiso 1 1 calc R . .
C34 C 0.6876(11) 1.2623(9) 0.2727(7) 0.065(3) Uani 1 1 d . . .
H34 H 0.6135 1.2679 0.2978 0.079 Uiso 1 1 calc R . .
C35 C 0.7690(13) 1.3614(10) 0.2679(8) 0.074(3) Uani 1 1 d . . .
H35 H 0.7511 1.4356 0.2896 0.088 Uiso 1 1 calc R . .
C36 C 0.8739(11) 1.3474(9) 0.2313(8) 0.070(3) Uani 1 1 d . . .
H36 H 0.9284 1.4144 0.2284 0.084 Uiso 1 1 calc R . .
B1 B 0.3605(9) 1.0273(7) 0.2850(6) 0.039(2) Uani 1 1 d . . .
H1 H 0.3589 1.1111 0.3033 0.047 Uiso 1 1 calc R . .
O1 O 0.163(4) 0.551(3) 0.512(2) 0.174(10) Uani 0.50 1 d PDU A -1
C37 C 0.023(5) 0.504(4) 0.504(11) 0.189(13) Uani 0.50 1 d PDU A -1
H37A H -0.0197 0.4555 0.4469 0.227 Uiso 0.50 1 calc PR A -1
H37B H 0.0116 0.4635 0.5506 0.227 Uiso 0.50 1 calc PR A -1
C38 C -0.018(8) 0.618(5) 0.516(4) 0.26(3) Uani 0.50 1 d PDU A -1
H38A H 0.0498 0.6737 0.5054 0.391 Uiso 0.50 1 calc PR A -1
H38B H -0.0286 0.6410 0.5745 0.391 Uiso 0.50 1 calc PR A -1
H38C H -0.1029 0.6163 0.4746 0.391 Uiso 0.50 1 calc PR A -1
C39 C 0.237(5) 0.456(4) 0.518(3) 0.181(14) Uani 0.50 1 d PDU A -1
H39A H 0.2070 0.3954 0.4654 0.218 Uiso 0.50 1 calc PR A -1
H39B H 0.2262 0.4226 0.5684 0.218 Uiso 0.50 1 calc PR A -1
C40 C 0.378(5) 0.504(4) 0.529(4) 0.206(19) Uani 0.50 1 d PDU A -1
H40A H 0.3841 0.5530 0.4871 0.309 Uiso 0.50 1 calc PR A -1
H40B H 0.4307 0.4420 0.5199 0.309 Uiso 0.50 1 calc PR A -1
H40C H 0.4128 0.5502 0.5876 0.309 Uiso 0.50 1 calc PR A -1

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 0.02820(16) 0.02611(15) 0.04080(18) 0.00216(11) 0.01167(12) -0.00753(10)
N1 0.028(3) 0.034(3) 0.049(4) 0.004(3) 0.011(3) 0.002(3)
N2 0.037(3) 0.030(3) 0.044(4) 0.001(3) 0.014(3) -0.002(3)
N3 0.029(3) 0.030(3) 0.049(4) 0.007(3) 0.014(3) -0.001(2)
N4 0.032(3) 0.026(3) 0.044(4) 0.003(3) 0.014(3) -0.005(2)
N5 0.032(3) 0.044(4) 0.041(4) 0.001(3) 0.010(3) -0.009(3)
N6 0.039(4) 0.031(3) 0.042(4) -0.008(3) 0.016(3) -0.013(3)
N7 0.035(3) 0.029(3) 0.045(4) 0.002(3) 0.015(3) -0.002(3)
N8 0.028(3) 0.048(4) 0.046(4) 0.009(3) 0.009(3) -0.005(3)
N9 0.043(4) 0.048(5) 0.087(6) 0.014(4) 0.016(4) -0.018(3)
C1 0.030(4) 0.039(4) 0.050(5) 0.011(4) 0.013(3) -0.006(3)
C2 0.032(4) 0.048(5) 0.049(5) 0.004(4) 0.017(4) -0.003(3)
C3 0.035(4) 0.036(4) 0.038(4) 0.004(3) 0.012(3) 0.003(3)
C4 0.042(5) 0.040(5) 0.093(8) 0.015(5) 0.036(5) -0.006(4)
C5 0.056(5) 0.041(5) 0.058(6) 0.002(4) 0.024(5) 0.010(4)
C6 0.030(4) 0.038(4) 0.038(4) 0.004(3) 0.011(3) -0.001(3)
C7 0.035(4) 0.040(4) 0.045(5) 0.013(4) 0.012(3) -0.001(3)
C8 0.031(4) 0.031(4) 0.056(5) 0.010(4) 0.017(4) -0.002(3)
C9 0.060(6) 0.041(4) 0.042(5) 0.001(4) 0.015(4) -0.002(4)
C10 0.063(6) 0.034(4) 0.075(7) 0.015(4) 0.028(5) 0.008(4)
C11 0.036(4) 0.060(5) 0.041(5) 0.004(4) 0.006(4) -0.014(4)
C12 0.048(5) 0.063(6) 0.046(5) 0.002(5) 0.004(4) -0.025(5)
C13 0.045(5) 0.052(5) 0.044(5) -0.003(4) 0.018(4) -0.020(4)
C14 0.042(5) 0.070(7) 0.060(6) 0.011(5) 0.000(4) -0.004(5)
C15 0.083(8) 0.053(6) 0.057(6) -0.019(5) 0.022(6) -0.029(5)
C16 0.046(5) 0.038(4) 0.052(5) 0.005(4) 0.018(4) -0.001(4)
C17 0.043(4) 0.030(4) 0.062(6) 0.011(4) 0.028(4) 0.003(3)
C18 0.039(4) 0.028(4) 0.058(5) 0.002(4) 0.019(4) -0.010(3)
C19 0.037(4) 0.038(4) 0.041(4) -0.004(3) 0.008(3) -0.010(3)
C20 0.072(7) 0.035(4) 0.076(7) 0.013(4) 0.028(6) -0.003(4)
C21 0.073(7) 0.040(5) 0.065(6) -0.001(4) 0.024(5) -0.023(5)
C22 0.030(4) 0.032(4) 0.040(4) 0.010(3) 0.000(3) -0.011(3)
C23 0.042(4) 0.031(4) 0.051(5) 0.002(3) 0.017(4) -0.004(3)
C24 0.067(6) 0.036(4) 0.057(6) 0.005(4) 0.018(5) 0.009(4)
C25 0.041(5) 0.055(5) 0.064(6) 0.011(5) 0.028(4) 0.011(4)
C26 0.034(4) 0.044(4) 0.041(5) 0.006(4) 0.011(3) 0.002(3)
C27 0.026(4) 0.059(5) 0.045(5) 0.012(4) 0.009(3) -0.001(4)
C28 0.033(4) 0.066(6) 0.060(6) 0.012(5) 0.018(4) 0.007(4)
C29 0.031(4) 0.086(8) 0.063(6) 0.011(5) 0.020(4) -0.006(5)
C30 0.034(5) 0.080(7) 0.059(6) 0.014(5) 0.014(4) -0.011(5)
C31 0.023(4) 0.056(5) 0.048(5) 0.016(4) 0.005(3) -0.012(3)
C32 0.035(4) 0.048(5) 0.054(5) 0.020(4) 0.005(4) -0.010(4)
C33 0.052(6) 0.054(6) 0.068(6) 0.011(5) 0.021(5) -0.016(4)
C34 0.060(6) 0.059(6) 0.076(7) 0.005(5) 0.028(5) -0.006(5)
C35 0.082(8) 0.054(6) 0.085(8) 0.015(6) 0.023(7) 0.000(6)
C36 0.062(7) 0.053(6) 0.090(8) 0.010(6) 0.021(6) -0.015(5)
B1 0.038(5) 0.028(4) 0.050(5) 0.000(4) 0.017(4) -0.005(4)
O1 0.23(2) 0.15(2) 0.144(18) 0.067(18) 0.03(2) 0.023(19)
C37 0.24(3) 0.16(3) 0.17(3) 0.04(3) 0.05(4) 0.02(2)
C38 0.32(4) 0.25(4) 0.24(5) 0.09(4) 0.04(4) 0.14(4)
C39 0.24(3) 0.17(3) 0.13(2) 0.06(2) 0.02(3) 0.04(2)
C40 0.23(3) 0.15(4) 0.20(4) 0.03(3) -0.02(4) 0.02(3)

_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 C22 1.945(8) . ?
Ir1 C16 2.076(8) . ?
Ir1 C19 2.087(7) . ?
Ir1 N3 2.157(6) . ?
Ir1 N5 2.179(6) . ?
Ir1 N1 2.196(6) . ?
N1 C1 1.343(9) . ?
N1 N2 1.388(9) . ?
N2 C3 1.344(10) . ?
N2 B1 1.538(10) . ?
N3 C6 1.342(10) . ?
N3 N4 1.385(8) . ?
N4 C8 1.348(10) . ?
N4 B1 1.537(11) . ?
N5 C11 1.343(11) . ?
N5 N6 1.381(9) . ?
N6 C13 1.352(11) . ?
N6 B1 1.549(12) . ?
N7 C26 1.345(10) . ?
N7 C22 1.375(9) . ?
N7 H7N 0.90(2) . ?
N8 C31 1.345(10) . ?
N8 C27 1.361(11) . ?
N9 C36 1.329(14) . ?
N9 C32 1.342(10) . ?
C1 C2 1.389(12) . ?
C1 C4 1.497(11) . ?
C2 C3 1.362(11) . ?
C2 H2 0.9400 . ?
C3 C5 1.504(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 H5C 0.9700 . ?
C6 C7 1.404(11) . ?
C6 C9 1.487(11) . ?
C7 C8 1.373(11) . ?
C7 H7 0.9400 . ?
C8 C10 1.506(11) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 H9C 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 C12 1.391(13) . ?
C11 C14 1.484(14) . ?
C12 C13 1.370(14) . ?
C12 H12 0.9400 . ?
C13 C15 1.488(13) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C17 1.520(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.327(13) . ?
C17 C20 1.517(11) . ?
C18 C21 1.492(12) . ?
C18 C19 1.526(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 C23 1.427(11) . ?
C23 C24 1.357(12) . ?
C23 H23 0.9400 . ?
C24 C25 1.407(13) . ?
C24 H24 0.9400 . ?
C25 C26 1.345(12) . ?
C25 H25 0.9400 . ?
C26 C27 1.499(11) . ?
C27 C28 1.407(11) . ?
C28 C29 1.348(13) . ?
C28 H28 0.9400 . ?
C29 C30 1.374(15) . ?
C29 H29 0.9400 . ?
C30 C31 1.402(12) . ?
C30 H30 0.9400 . ?
C31 C32 1.493(13) . ?
C32 C33 1.377(13) . ?
C33 C34 1.376(14) . ?
C33 H33 0.9400 . ?
C34 C35 1.397(14) . ?
C34 H34 0.9400 . ?
C35 C36 1.348(16) . ?
C35 H35 0.9400 . ?
C36 H36 0.9400 . ?
B1 H1 0.9900 . ?
O1 C39 1.431(19) . ?
O1 C37 1.45(2) . ?
C37 C38 1.45(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 C40 1.47(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?

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
C22 Ir1 C16 90.6(3) . . ?
C22 Ir1 C19 90.3(3) . . ?
C16 Ir1 C19 82.1(3) . . ?
C22 Ir1 N3 91.2(3) . . ?
C16 Ir1 N3 177.4(3) . . ?
C19 Ir1 N3 96.0(3) . . ?
C22 Ir1 N5 90.9(3) . . ?
C16 Ir1 N5 97.0(3) . . ?
C19 Ir1 N5 178.5(3) . . ?
N3 Ir1 N5 84.8(3) . . ?
C22 Ir1 N1 176.6(3) . . ?
C16 Ir1 N1 91.8(3) . . ?
C19 Ir1 N1 92.3(3) . . ?
N3 Ir1 N1 86.4(2) . . ?
N5 Ir1 N1 86.5(2) . . ?
C1 N1 N2 105.9(6) . . ?
C1 N1 Ir1 137.8(5) . . ?
N2 N1 Ir1 116.3(4) . . ?
C3 N2 N1 109.7(6) . . ?
C3 N2 B1 129.7(6) . . ?
N1 N2 B1 120.6(6) . . ?
C6 N3 N4 106.6(6) . . ?
C6 N3 Ir1 135.0(5) . . ?
N4 N3 Ir1 118.3(5) . . ?
C8 N4 N3 109.9(6) . . ?
C8 N4 B1 130.8(6) . . ?
N3 N4 B1 119.3(6) . . ?
C11 N5 N6 107.1(7) . . ?
C11 N5 Ir1 134.9(6) . . ?
N6 N5 Ir1 117.2(5) . . ?
C13 N6 N5 109.3(7) . . ?
C13 N6 B1 131.0(7) . . ?
N5 N6 B1 119.7(6) . . ?
C26 N7 C22 126.6(7) . . ?
C26 N7 H7N 111(6) . . ?
C22 N7 H7N 123(6) . . ?
C31 N8 C27 118.6(7) . . ?
C36 N9 C32 117.4(9) . . ?
N1 C1 C2 109.6(7) . . ?
N1 C1 C4 124.1(7) . . ?
C2 C1 C4 126.3(7) . . ?
C3 C2 C1 106.8(7) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
N2 C3 C2 108.0(7) . . ?
N2 C3 C5 123.1(7) . . ?
C2 C3 C5 128.9(7) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 109.1(7) . . ?
N3 C6 C9 123.5(7) . . ?
C7 C6 C9 127.3(7) . . ?
C8 C7 C6 106.6(7) . . ?
C8 C7 H7 126.7 . . ?
C6 C7 H7 126.7 . . ?
N4 C8 C7 107.7(7) . . ?
N4 C8 C10 124.8(8) . . ?
C7 C8 C10 127.4(8) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 108.8(9) . . ?
N5 C11 C14 123.4(8) . . ?
C12 C11 C14 127.8(9) . . ?
C13 C12 C11 107.2(8) . . ?
C13 C12 H12 126.4 . . ?
C11 C12 H12 126.4 . . ?
N6 C13 C12 107.6(8) . . ?
N6 C13 C15 124.2(10) . . ?
C12 C13 C15 128.1(9) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Ir1 111.5(6) . . ?
C17 C16 H16A 109.3 . . ?
Ir1 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
Ir1 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C20 126.2(8) . . ?
C18 C17 C16 117.7(7) . . ?
C20 C17 C16 116.0(8) . . ?
C17 C18 C21 127.2(8) . . ?
C17 C18 C19 117.2(7) . . ?
C21 C18 C19 115.6(8) . . ?
C18 C19 Ir1 111.2(6) . . ?
C18 C19 H19A 109.4 . . ?
Ir1 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
Ir1 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 112.6(7) . . ?
N7 C22 Ir1 118.3(5) . . ?
C23 C22 Ir1 129.0(5) . . ?
C24 C23 C22 121.4(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 122.1(8) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 116.8(8) . . ?
C26 C25 H25 121.6 . . ?
C24 C25 H25 121.6 . . ?
N7 C26 C25 120.5(7) . . ?
N7 C26 C27 114.8(7) . . ?
C25 C26 C27 124.6(7) . . ?
N8 C27 C28 121.5(8) . . ?
N8 C27 C26 113.5(7) . . ?
C28 C27 C26 125.0(8) . . ?
C29 C28 C27 118.6(9) . . ?
C29 C28 H28 120.7 . . ?
C27 C28 H28 120.7 . . ?
C28 C29 C30 121.2(8) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C29 C30 C31 118.3(9) . . ?
C29 C30 H30 120.9 . . ?
C31 C30 H30 120.9 . . ?
N8 C31 C30 121.8(9) . . ?
N8 C31 C32 117.1(7) . . ?
C30 C31 C32 121.1(8) . . ?
N9 C32 C33 121.8(9) . . ?
N9 C32 C31 116.6(8) . . ?
C33 C32 C31 121.7(8) . . ?
C34 C33 C32 119.7(9) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 118.3(10) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
C36 C35 C34 117.9(11) . . ?
C36 C35 H35 121.0 . . ?
C34 C35 H35 121.0 . . ?
N9 C36 C35 124.9(10) . . ?
N9 C36 H36 117.5 . . ?
C35 C36 H36 117.5 . . ?
N4 B1 N2 110.1(6) . . ?
N4 B1 N6 111.1(6) . . ?
N2 B1 N6 108.0(7) . . ?
N4 B1 H1 109.2 . . ?
N2 B1 H1 109.2 . . ?
N6 B1 H1 109.2 . . ?
C39 O1 C37 106(4) . . ?
C38 C37 O1 93(4) . . ?
C38 C37 H37A 113.1 . . ?
O1 C37 H37A 113.1 . . ?
C38 C37 H37B 113.1 . . ?
O1 C37 H37B 113.1 . . ?
H37A C37 H37B 110.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O1 C39 C40 106(4) . . ?
O1 C39 H39A 110.6 . . ?
C40 C39 H39A 110.6 . . ?
O1 C39 H39B 110.6 . . ?
C40 C39 H39B 110.6 . . ?
H39A C39 H39B 108.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 Ir1 N1 C1 -39.0(9) . . . . ?
C19 Ir1 N1 C1 43.1(9) . . . . ?
N3 Ir1 N1 C1 139.0(9) . . . . ?
N5 Ir1 N1 C1 -135.9(9) . . . . ?
C16 Ir1 N1 N2 140.4(6) . . . . ?
C19 Ir1 N1 N2 -137.4(6) . . . . ?
N3 Ir1 N1 N2 -41.5(5) . . . . ?
N5 Ir1 N1 N2 43.5(6) . . . . ?
C1 N1 N2 C3 0.2(9) . . . . ?
Ir1 N1 N2 C3 -179.4(5) . . . . ?
C1 N1 N2 B1 178.0(7) . . . . ?
Ir1 N1 N2 B1 -1.7(9) . . . . ?
C22 Ir1 N3 C6 46.5(7) . . . . ?
C19 Ir1 N3 C6 -44.0(7) . . . . ?
N5 Ir1 N3 C6 137.3(7) . . . . ?
N1 Ir1 N3 C6 -135.9(7) . . . . ?
C22 Ir1 N3 N4 -134.7(5) . . . . ?
C19 Ir1 N3 N4 134.9(5) . . . . ?
N5 Ir1 N3 N4 -43.9(5) . . . . ?
N1 Ir1 N3 N4 42.9(5) . . . . ?
C6 N3 N4 C8 0.8(8) . . . . ?
Ir1 N3 N4 C8 -178.4(5) . . . . ?
C6 N3 N4 B1 178.7(6) . . . . ?
Ir1 N3 N4 B1 -0.5(8) . . . . ?
C22 Ir1 N5 C11 -51.9(8) . . . . ?
C16 Ir1 N5 C11 38.9(8) . . . . ?
N3 Ir1 N5 C11 -143.0(8) . . . . ?
N1 Ir1 N5 C11 130.3(8) . . . . ?
C22 Ir1 N5 N6 139.5(5) . . . . ?
C16 Ir1 N5 N6 -129.7(5) . . . . ?
N3 Ir1 N5 N6 48.4(5) . . . . ?
N1 Ir1 N5 N6 -38.3(5) . . . . ?
C11 N5 N6 C13 -1.3(8) . . . . ?
Ir1 N5 N6 C13 170.3(5) . . . . ?
C11 N5 N6 B1 -180.0(7) . . . . ?
Ir1 N5 N6 B1 -8.4(8) . . . . ?
N2 N1 C1 C2 0.1(9) . . . . ?
Ir1 N1 C1 C2 179.6(6) . . . . ?
N2 N1 C1 C4 179.3(9) . . . . ?
Ir1 N1 C1 C4 -1.2(14) . . . . ?
N1 C1 C2 C3 -0.4(10) . . . . ?
C4 C1 C2 C3 -179.6(9) . . . . ?
N1 N2 C3 C2 -0.5(9) . . . . ?
B1 N2 C3 C2 -178.0(8) . . . . ?
N1 N2 C3 C5 179.3(8) . . . . ?
B1 N2 C3 C5 1.9(13) . . . . ?
C1 C2 C3 N2 0.5(10) . . . . ?
C1 C2 C3 C5 -179.3(9) . . . . ?
N4 N3 C6 C7 -0.7(8) . . . . ?
Ir1 N3 C6 C7 178.2(5) . . . . ?
N4 N3 C6 C9 -179.0(7) . . . . ?
Ir1 N3 C6 C9 0.0(12) . . . . ?
N3 C6 C7 C8 0.5(9) . . . . ?
C9 C6 C7 C8 178.6(8) . . . . ?
N3 N4 C8 C7 -0.5(8) . . . . ?
B1 N4 C8 C7 -178.1(7) . . . . ?
N3 N4 C8 C10 175.9(7) . . . . ?
B1 N4 C8 C10 -1.7(13) . . . . ?
C6 C7 C8 N4 0.0(9) . . . . ?
C6 C7 C8 C10 -176.3(8) . . . . ?
N6 N5 C11 C12 0.0(9) . . . . ?
Ir1 N5 C11 C12 -169.5(6) . . . . ?
N6 N5 C11 C14 179.0(8) . . . . ?
Ir1 N5 C11 C14 9.6(13) . . . . ?
N5 C11 C12 C13 1.4(10) . . . . ?
C14 C11 C12 C13 -177.6(9) . . . . ?
N5 N6 C13 C12 2.2(9) . . . . ?
B1 N6 C13 C12 -179.4(8) . . . . ?
N5 N6 C13 C15 -175.0(8) . . . . ?
B1 N6 C13 C15 3.4(13) . . . . ?
C11 C12 C13 N6 -2.2(10) . . . . ?
C11 C12 C13 C15 174.9(9) . . . . ?
C22 Ir1 C16 C17 -87.4(6) . . . . ?
C19 Ir1 C16 C17 2.8(6) . . . . ?
N5 Ir1 C16 C17 -178.4(5) . . . . ?
N1 Ir1 C16 C17 94.9(6) . . . . ?
Ir1 C16 C17 C18 -1.1(9) . . . . ?
Ir1 C16 C17 C20 -179.4(6) . . . . ?
C20 C17 C18 C21 -3.0(15) . . . . ?
C16 C17 C18 C21 178.9(8) . . . . ?
C20 C17 C18 C19 175.8(8) . . . . ?
C16 C17 C18 C19 -2.3(11) . . . . ?
C17 C18 C19 Ir1 4.6(9) . . . . ?
C21 C18 C19 Ir1 -176.5(6) . . . . ?
C22 Ir1 C19 C18 86.7(6) . . . . ?
C16 Ir1 C19 C18 -3.9(6) . . . . ?
N3 Ir1 C19 C18 178.0(5) . . . . ?
N1 Ir1 C19 C18 -95.4(6) . . . . ?
C26 N7 C22 C23 1.2(12) . . . . ?
C26 N7 C22 Ir1 -176.8(6) . . . . ?
C16 Ir1 C22 N7 -139.6(6) . . . . ?
C19 Ir1 C22 N7 138.3(6) . . . . ?
N3 Ir1 C22 N7 42.3(6) . . . . ?
N5 Ir1 C22 N7 -42.6(6) . . . . ?
C16 Ir1 C22 C23 42.7(8) . . . . ?
C19 Ir1 C22 C23 -39.4(8) . . . . ?
N3 Ir1 C22 C23 -135.4(8) . . . . ?
N5 Ir1 C22 C23 139.7(8) . . . . ?
N7 C22 C23 C24 0.5(12) . . . . ?
Ir1 C22 C23 C24 178.4(7) . . . . ?
C22 C23 C24 C25 -1.5(15) . . . . ?
C23 C24 C25 C26 0.6(15) . . . . ?
C22 N7 C26 C25 -2.1(13) . . . . ?
C22 N7 C26 C27 179.5(8) . . . . ?
C24 C25 C26 N7 1.1(14) . . . . ?
C24 C25 C26 C27 179.3(9) . . . . ?
C31 N8 C27 C28 -0.3(12) . . . . ?
C31 N8 C27 C26 -179.5(7) . . . . ?
N7 C26 C27 N8 -0.1(11) . . . . ?
C25 C26 C27 N8 -178.4(9) . . . . ?
N7 C26 C27 C28 -179.3(8) . . . . ?
C25 C26 C27 C28 2.4(14) . . . . ?
N8 C27 C28 C29 -0.3(14) . . . . ?
C26 C27 C28 C29 178.8(9) . . . . ?
C27 C28 C29 C30 -0.1(15) . . . . ?
C28 C29 C30 C31 1.0(16) . . . . ?
C27 N8 C31 C30 1.2(13) . . . . ?
C27 N8 C31 C32 -179.4(7) . . . . ?
C29 C30 C31 N8 -1.6(14) . . . . ?
C29 C30 C31 C32 179.1(9) . . . . ?
C36 N9 C32 C33 -0.3(15) . . . . ?
C36 N9 C32 C31 178.4(9) . . . . ?
N8 C31 C32 N9 -176.6(8) . . . . ?
C30 C31 C32 N9 2.8(13) . . . . ?
N8 C31 C32 C33 2.1(13) . . . . ?
C30 C31 C32 C33 -178.5(9) . . . . ?
N9 C32 C33 C34 0.3(16) . . . . ?
C31 C32 C33 C34 -178.4(9) . . . . ?
C32 C33 C34 C35 0.0(17) . . . . ?
C33 C34 C35 C36 -0.2(18) . . . . ?
C32 N9 C36 C35 0.1(18) . . . . ?
C34 C35 C36 N9 0(2) . . . . ?
C8 N4 B1 N2 117.4(8) . . . . ?
N3 N4 B1 N2 -60.0(9) . . . . ?
C8 N4 B1 N6 -123.0(8) . . . . ?
N3 N4 B1 N6 59.6(8) . . . . ?
C3 N2 B1 N4 -121.5(8) . . . . ?
N1 N2 B1 N4 61.2(10) . . . . ?
C3 N2 B1 N6 117.0(9) . . . . ?
N1 N2 B1 N6 -60.3(9) . . . . ?
C13 N6 B1 N4 127.8(8) . . . . ?
N5 N6 B1 N4 -54.0(8) . . . . ?
C13 N6 B1 N2 -111.4(9) . . . . ?
N5 N6 B1 N2 66.9(8) . . . . ?
C39 O1 C37 C38 170(6) . . . . ?
C37 O1 C39 C40 -178(8) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7N N8 0.90(2) 2.08(8) 2.608(9) 117(7) .

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        26.77
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         2.631
_refine_diff_density_min         -2.369
_refine_diff_density_rms         0.172


data_3
_database_code_depnum_ccdc_archive 'CCDC 731547'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C57 H75 B2 Ir2 N15, C4 H8 O]'
_chemical_formula_sum            'C61 H83 B2 Ir2 N15 O'
_chemical_formula_weight         1448.44

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'
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                   10.9949(9)
_cell_length_b                   17.1764(14)
_cell_length_c                   17.3819(14)
_cell_angle_alpha                104.057(2)
_cell_angle_beta                 102.058(2)
_cell_angle_gamma                93.350(2)
_cell_volume                     3093.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8439
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      23.12

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1452
_exptl_absorpt_coefficient_mu    4.351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7661
_exptl_absorpt_correction_T_max  0.8806
_exptl_absorpt_process_details   
;
SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
X-ray Solutions, Madison, Wisconsin, USA.
;
_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-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            40562
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         26.39
_reflns_number_total             12549
_reflns_number_gt                6786
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker (2006). APEX 2. Version 2.1.'
_computing_cell_refinement       'Bruker (2006). APEX 2. Version 2.1.'
_computing_data_reduction        'Bruker (2006). APEX 2. Version 2.1.'
_computing_structure_solution    'Bruker (2006). APEX 2. Version 2.1.'
_computing_structure_refinement  'XL, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.14 (Bruker, 2003)'
_computing_publication_material  'XCIF, SHELXTL v. 6.14 (Bruker, 2003)'

_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.


The asymmetric unit of the structure is formed by one binuclear Ir(III)
complex 3 and one salvation THF molecule.

The solvent THF molecule was observed disordered in two positions. The
occupancy factors for these two disordered moieties were first refined
and the latest stages of refinement, due to the convergence, were both
fixed to 0.5.

All the non-hydrogen atoms were refined with anisotropic displacement
parameters. Some few reflections to low angle that present values very
below their calculated values, possibly partially covered for "beam
stopper" were eliminated at the end of the refinement (OMIT command).

The hydrogen atoms bonded to the nitrogen atoms were located from the
difference Fourier synthesis and refined isotropically with restraints
(N-H = 0.90 \%A). The other hydrogen atoms were placed in calculated
positions and refined with isotropic displacement parameters by using
a riding model.


;

_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^)+(0.0392P)^2^+0.5076P] 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         12549
_refine_ls_number_parameters     797
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1021
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.970
_refine_ls_shift/su_max          0.001
_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 0.32575(3) 0.11474(2) 0.21808(2) 0.02740(10) Uani 1 1 d U . .
Ir2 Ir -0.08391(3) 0.39503(2) 0.69553(2) 0.03592(12) Uani 1 1 d U . .
N1 N 0.3357(6) 0.0102(4) 0.1200(4) 0.0297(15) Uani 1 1 d U . .
N2 N 0.3224(5) 0.0230(4) 0.0449(4) 0.0260(14) Uani 1 1 d U . .
N3 N 0.1538(6) 0.1314(4) 0.1389(4) 0.0284(15) Uani 1 1 d U . .
N4 N 0.1492(6) 0.1119(4) 0.0572(4) 0.0264(14) Uani 1 1 d U . .
N5 N 0.4229(6) 0.1827(4) 0.1554(4) 0.0304(15) Uani 1 1 d U . .
N6 N 0.3702(5) 0.1733(4) 0.0743(4) 0.0267(14) Uani 1 1 d U . .
N7 N -0.2746(6) 0.4249(4) 0.6561(5) 0.0391(17) Uani 1 1 d U . .
N8 N -0.3265(6) 0.4629(4) 0.7185(5) 0.0405(17) Uani 1 1 d U . .
N9 N -0.0498(6) 0.5180(4) 0.7752(4) 0.0385(16) Uani 1 1 d U . .
N10 N -0.1382(6) 0.5418(4) 0.8215(4) 0.0392(17) Uani 1 1 d U . .
N11 N -0.1509(7) 0.3558(4) 0.7907(5) 0.0466(18) Uani 1 1 d U . .
N12 N -0.2212(7) 0.4075(4) 0.8327(5) 0.0453(18) Uani 1 1 d U . .
N13 N 0.3423(6) 0.2109(4) 0.3826(4) 0.0314(16) Uani 1 1 d DU . .
H13N H 0.348(7) 0.164(3) 0.397(4) 0.038 Uiso 1 1 d D . .
N14 N 0.3141(6) 0.2965(4) 0.5856(4) 0.0309(16) Uani 1 1 d U . .
N15 N 0.1664(6) 0.3428(4) 0.6934(4) 0.0313(16) Uani 1 1 d DU . .
H15N H 0.137(6) 0.335(4) 0.6400(15) 0.038 Uiso 1 1 d D . .
C1 C 0.3680(7) -0.0650(5) 0.1131(5) 0.0322(18) Uani 1 1 d U . .
C2 C 0.3738(7) -0.1000(5) 0.0320(5) 0.0313(19) Uani 1 1 d U . .
H2 H 0.3941 -0.1527 0.0107 0.038 Uiso 1 1 calc R . .
C3 C 0.3448(7) -0.0435(5) -0.0098(5) 0.0319(18) Uani 1 1 d U . .
C4 C 0.3932(8) -0.1045(5) 0.1810(5) 0.044(2) Uani 1 1 d U . .
H4A H 0.4727 -0.0795 0.2188 0.066 Uiso 1 1 calc R . .
H4B H 0.3982 -0.1622 0.1591 0.066 Uiso 1 1 calc R . .
H4C H 0.3254 -0.0980 0.2099 0.066 Uiso 1 1 calc R . .
C5 C 0.3370(8) -0.0479(5) -0.0978(5) 0.040(2) Uani 1 1 d U . .
H5A H 0.2516 -0.0411 -0.1239 0.060 Uiso 1 1 calc R . .
H5B H 0.3585 -0.1005 -0.1250 0.060 Uiso 1 1 calc R . .
H5C H 0.3957 -0.0048 -0.1021 0.060 Uiso 1 1 calc R . .
C6 C 0.5151(7) 0.2450(5) 0.1781(5) 0.0322(18) Uani 1 1 d U . .
C7 C 0.5186(7) 0.2738(5) 0.1104(5) 0.036(2) Uani 1 1 d U . .
H7 H 0.5744 0.3175 0.1089 0.043 Uiso 1 1 calc R . .
C8 C 0.4271(7) 0.2282(5) 0.0460(5) 0.0283(18) Uani 1 1 d U . .
C9 C 0.5980(8) 0.2678(5) 0.2618(5) 0.043(2) Uani 1 1 d U . .
H9A H 0.5469 0.2812 0.3021 0.065 Uiso 1 1 calc R . .
H9B H 0.6575 0.3148 0.2675 0.065 Uiso 1 1 calc R . .
H9C H 0.6440 0.2224 0.2707 0.065 Uiso 1 1 calc R . .
C10 C 0.3914(8) 0.2357(5) -0.0384(5) 0.039(2) Uani 1 1 d U . .
H10A H 0.3902 0.1831 -0.0766 0.059 Uiso 1 1 calc R . .
H10B H 0.4523 0.2751 -0.0466 0.059 Uiso 1 1 calc R . .
H10C H 0.3080 0.2538 -0.0481 0.059 Uiso 1 1 calc R . .
C11 C 0.0363(7) 0.1451(5) 0.1462(5) 0.0301(19) Uani 1 1 d U . .
C12 C -0.0410(8) 0.1347(5) 0.0718(5) 0.037(2) Uani 1 1 d U . .
H12 H -0.1274 0.1418 0.0607 0.044 Uiso 1 1 calc R . .
C13 C 0.0311(7) 0.1114(5) 0.0151(5) 0.0305(18) Uani 1 1 d U . .
C14 C 0.0015(7) 0.1704(5) 0.2274(5) 0.045(2) Uani 1 1 d U . .
H14A H 0.0617 0.1535 0.2685 0.067 Uiso 1 1 calc R . .
H14B H -0.0827 0.1448 0.2229 0.067 Uiso 1 1 calc R . .
H14C H 0.0027 0.2293 0.2434 0.067 Uiso 1 1 calc R . .
C15 C -0.0066(7) 0.0861(5) -0.0770(5) 0.040(2) Uani 1 1 d U . .
H15A H 0.0485 0.1174 -0.0990 0.061 Uiso 1 1 calc R . .
H15B H -0.0934 0.0960 -0.0952 0.061 Uiso 1 1 calc R . .
H15C H 0.0009 0.0284 -0.0965 0.061 Uiso 1 1 calc R . .
C16 C 0.4833(7) 0.0900(5) 0.2931(5) 0.0346(19) Uani 1 1 d U . .
H16A H 0.5351 0.0588 0.2592 0.041 Uiso 1 1 calc R . .
H16B H 0.5340 0.1413 0.3260 0.041 Uiso 1 1 calc R . .
C17 C 0.4482(8) 0.0428(5) 0.3485(5) 0.042(2) Uani 1 1 d U . .
C18 C 0.3268(8) 0.0218(5) 0.3418(5) 0.039(2) Uani 1 1 d U . .
C19 C 0.2351(7) 0.0471(5) 0.2767(5) 0.0335(18) Uani 1 1 d U . .
H19A H 0.1751 0.0792 0.3021 0.040 Uiso 1 1 calc R . .
H19B H 0.1871 -0.0016 0.2364 0.040 Uiso 1 1 calc R . .
C20 C 0.5562(9) 0.0174(6) 0.4040(6) 0.063(3) Uani 1 1 d U . .
H20A H 0.5240 -0.0062 0.4429 0.095 Uiso 1 1 calc R . .
H20B H 0.6166 0.0648 0.4339 0.095 Uiso 1 1 calc R . .
H20C H 0.5974 -0.0226 0.3711 0.095 Uiso 1 1 calc R . .
C21 C 0.2721(9) -0.0273(6) 0.3904(6) 0.060(3) Uani 1 1 d U . .
H21A H 0.3382 -0.0534 0.4183 0.090 Uiso 1 1 calc R . .
H21B H 0.2065 -0.0687 0.3537 0.090 Uiso 1 1 calc R . .
H21C H 0.2361 0.0083 0.4308 0.090 Uiso 1 1 calc R . .
C22 C -0.3534(8) 0.4208(6) 0.5856(6) 0.048(2) Uani 1 1 d U . .
C23 C -0.4589(8) 0.4568(6) 0.6025(6) 0.055(3) Uani 1 1 d U . .
H23 H -0.5302 0.4627 0.5636 0.066 Uiso 1 1 calc R . .
C24 C -0.4404(8) 0.4819(5) 0.6854(7) 0.048(2) Uani 1 1 d U . .
C25 C -0.3331(9) 0.3825(6) 0.5034(6) 0.062(3) Uani 1 1 d U . .
H25A H -0.2944 0.4235 0.4826 0.093 Uiso 1 1 calc R . .
H25B H -0.4137 0.3587 0.4662 0.093 Uiso 1 1 calc R . .
H25C H -0.2779 0.3402 0.5073 0.093 Uiso 1 1 calc R . .
C26 C -0.5247(8) 0.5240(6) 0.7358(7) 0.067(3) Uani 1 1 d U . .
H26A H -0.5340 0.4959 0.7773 0.100 Uiso 1 1 calc R . .
H26B H -0.6069 0.5236 0.7005 0.100 Uiso 1 1 calc R . .
H26C H -0.4880 0.5799 0.7623 0.100 Uiso 1 1 calc R . .
C27 C 0.0416(8) 0.5785(5) 0.7989(5) 0.038(2) Uani 1 1 d U . .
C28 C 0.0157(8) 0.6399(5) 0.8586(5) 0.044(2) Uani 1 1 d U . .
H28 H 0.0668 0.6896 0.8855 0.053 Uiso 1 1 calc R . .
C29 C -0.0951(8) 0.6165(5) 0.8717(6) 0.042(2) Uani 1 1 d U . .
C30 C 0.1545(8) 0.5761(5) 0.7628(6) 0.049(2) Uani 1 1 d U . .
H30A H 0.2174 0.5487 0.7917 0.073 Uiso 1 1 calc R . .
H30B H 0.1898 0.6314 0.7680 0.073 Uiso 1 1 calc R . .
H30C H 0.1300 0.5466 0.7050 0.073 Uiso 1 1 calc R . .
C31 C -0.1693(8) 0.6592(5) 0.9300(5) 0.052(3) Uani 1 1 d U . .
H31A H -0.2590 0.6465 0.9045 0.078 Uiso 1 1 calc R . .
H31B H -0.1460 0.7176 0.9433 0.078 Uiso 1 1 calc R . .
H31C H -0.1511 0.6410 0.9800 0.078 Uiso 1 1 calc R . .
C32 C -0.1305(11) 0.2958(6) 0.8274(6) 0.062(3) Uani 1 1 d U . .
C33 C -0.1889(11) 0.3101(6) 0.8939(6) 0.069(3) Uani 1 1 d U . .
H33 H -0.1904 0.2767 0.9300 0.083 Uiso 1 1 calc R . .
C34 C -0.2418(10) 0.3791(6) 0.8973(6) 0.058(3) Uani 1 1 d U . .
C35 C -0.0582(12) 0.2298(6) 0.7990(7) 0.089(4) Uani 1 1 d U . .
H35A H -0.0073 0.2458 0.7642 0.134 Uiso 1 1 calc R . .
H35B H -0.1157 0.1814 0.7679 0.134 Uiso 1 1 calc R . .
H35C H -0.0035 0.2181 0.8461 0.134 Uiso 1 1 calc R . .
C36 C -0.3118(10) 0.4218(6) 0.9569(6) 0.078(3) Uani 1 1 d U . .
H36A H -0.3198 0.3898 0.9956 0.116 Uiso 1 1 calc R . .
H36B H -0.3953 0.4285 0.9277 0.116 Uiso 1 1 calc R . .
H36C H -0.2662 0.4749 0.9865 0.116 Uiso 1 1 calc R . .
C37 C -0.0300(7) 0.4268(5) 0.5992(5) 0.0366(19) Uani 1 1 d U . .
H37A H -0.0837 0.4664 0.5814 0.044 Uiso 1 1 calc R . .
H37B H 0.0577 0.4526 0.6171 0.044 Uiso 1 1 calc R . .
C38 C -0.0407(8) 0.3535(6) 0.5290(5) 0.044(2) Uani 1 1 d U . .
C39 C -0.0796(9) 0.2812(6) 0.5361(6) 0.056(3) Uani 1 1 d U . .
C40 C -0.1214(9) 0.2799(5) 0.6135(6) 0.049(2) Uani 1 1 d U . .
H40A H -0.0769 0.2409 0.6392 0.059 Uiso 1 1 calc R . .
H40B H -0.2123 0.2620 0.6001 0.059 Uiso 1 1 calc R . .
C41 C -0.0104(9) 0.3674(7) 0.4515(6) 0.071(3) Uani 1 1 d U . .
H41A H 0.0209 0.3192 0.4226 0.106 Uiso 1 1 calc R . .
H41B H 0.0537 0.4139 0.4657 0.106 Uiso 1 1 calc R . .
H41C H -0.0863 0.3780 0.4165 0.106 Uiso 1 1 calc R . .
C42 C -0.1028(12) 0.2028(6) 0.4703(6) 0.090(4) Uani 1 1 d U . .
H42A H -0.0482 0.2052 0.4328 0.135 Uiso 1 1 calc R . .
H42B H -0.1905 0.1943 0.4402 0.135 Uiso 1 1 calc R . .
H42C H -0.0847 0.1581 0.4952 0.135 Uiso 1 1 calc R . .
C43 C 0.3163(6) 0.2115(5) 0.3016(5) 0.0265(16) Uani 1 1 d U . .
C44 C 0.2775(7) 0.2862(5) 0.2879(5) 0.0348(19) Uani 1 1 d U . .
H44 H 0.2608 0.2926 0.2341 0.042 Uiso 1 1 calc R . .
C45 C 0.2641(7) 0.3475(5) 0.3497(5) 0.038(2) Uani 1 1 d U . .
H45 H 0.2364 0.3957 0.3381 0.045 Uiso 1 1 calc R . .
C46 C 0.2899(8) 0.3418(5) 0.4299(5) 0.041(2) Uani 1 1 d U . .
H46 H 0.2784 0.3853 0.4724 0.049 Uiso 1 1 calc R . .
C47 C 0.3308(7) 0.2746(5) 0.4465(5) 0.0342(19) Uani 1 1 d U . .
C48 C 0.3742(7) 0.2628(5) 0.5294(5) 0.0331(19) Uani 1 1 d U . .
C49 C 0.4804(8) 0.2222(5) 0.5473(5) 0.043(2) Uani 1 1 d U . .
H49 H 0.5198 0.1968 0.5057 0.051 Uiso 1 1 calc R . .
C50 C 0.5254(9) 0.2207(6) 0.6278(6) 0.056(3) Uani 1 1 d U . .
H50 H 0.5989 0.1962 0.6428 0.067 Uiso 1 1 calc R . .
C51 C 0.4629(8) 0.2547(6) 0.6848(6) 0.046(2) Uani 1 1 d U . .
H51 H 0.4912 0.2530 0.7398 0.056 Uiso 1 1 calc R . .
C52 C 0.3573(7) 0.2920(5) 0.6622(5) 0.0327(19) Uani 1 1 d U . .
C53 C 0.2887(8) 0.3298(5) 0.7234(5) 0.0328(19) Uani 1 1 d U . .
C54 C 0.3353(8) 0.3508(5) 0.8048(5) 0.042(2) Uani 1 1 d U . .
H54 H 0.4179 0.3413 0.8272 0.050 Uiso 1 1 calc R . .
C55 C 0.2584(9) 0.3871(6) 0.8562(5) 0.049(3) Uani 1 1 d U . .
H55 H 0.2906 0.4031 0.9135 0.059 Uiso 1 1 calc R . .
C56 C 0.1439(9) 0.3991(5) 0.8260(5) 0.045(2) Uani 1 1 d U . .
H56 H 0.0959 0.4239 0.8627 0.054 Uiso 1 1 calc R . .
C57 C 0.0868(8) 0.3767(5) 0.7403(5) 0.037(2) Uani 1 1 d U . .
B1 B 0.2704(8) 0.1006(5) 0.0274(6) 0.0282(19) Uani 1 1 d U . .
H1 H 0.2536 0.0962 -0.0324 0.034 Uiso 1 1 calc R . .
B2 B -0.2547(10) 0.4844(6) 0.8082(7) 0.042(2) Uani 1 1 d U . .
H2A H -0.3101 0.5115 0.8429 0.051 Uiso 1 1 calc R . .
O1A O 0.191(3) 0.1424(18) 0.705(2) 0.140(8) Uani 0.50 1 d PDU A 1
C58A C 0.117(3) 0.112(2) 0.625(2) 0.130(9) Uani 0.50 1 d PDU A 1
H58A H 0.0428 0.1414 0.6165 0.156 Uiso 0.50 1 calc PR A 1
H58B H 0.1654 0.1149 0.5843 0.156 Uiso 0.50 1 calc PR A 1
C59A C 0.081(4) 0.032(2) 0.622(2) 0.121(10) Uani 0.50 1 d PDU A 1
H59A H 0.1317 -0.0055 0.5927 0.145 Uiso 0.50 1 calc PR A 1
H59B H -0.0089 0.0155 0.5947 0.145 Uiso 0.50 1 calc PR A 1
C60A C 0.103(3) 0.032(2) 0.706(2) 0.123(9) Uani 0.50 1 d PDU A 1
H60A H 0.1214 -0.0227 0.7109 0.148 Uiso 0.50 1 calc PR A 1
H60B H 0.0268 0.0437 0.7256 0.148 Uiso 0.50 1 calc PR A 1
C61A C 0.206(4) 0.090(2) 0.756(2) 0.116(9) Uani 0.50 1 d PDU A 1
H61A H 0.1918 0.1140 0.8109 0.139 Uiso 0.50 1 calc PR A 1
H61B H 0.2870 0.0673 0.7608 0.139 Uiso 0.50 1 calc PR A 1
O1B O 0.2613(18) 0.1265(15) 0.7062(16) 0.109(7) Uani 0.50 1 d PDU B 2
C58B C 0.183(2) 0.1135(17) 0.6274(17) 0.088(6) Uani 0.50 1 d PDU B 2
H58C H 0.1269 0.1567 0.6272 0.094 Uiso 0.50 1 calc PR B 2
H58D H 0.2344 0.1156 0.5875 0.094 Uiso 0.50 1 calc PR B 2
C59B C 0.110(3) 0.0376(19) 0.605(2) 0.085(7) Uani 0.50 1 d PDU B 2
H59C H 0.1351 0.0017 0.5584 0.102 Uiso 0.50 1 calc PR B 2
H59D H 0.0206 0.0443 0.5874 0.102 Uiso 0.50 1 calc PR B 2
C60B C 0.127(3) 0.0014(19) 0.6721(18) 0.093(7) Uani 0.50 1 d PDU B 2
H60C H 0.1708 -0.0476 0.6616 0.112 Uiso 0.50 1 calc PR B 2
H60D H 0.0468 -0.0121 0.6855 0.112 Uiso 0.50 1 calc PR B 2
C61B C 0.204(4) 0.066(2) 0.735(2) 0.115(9) Uani 0.50 1 d PDU B 2
H61C H 0.1526 0.0924 0.7719 0.138 Uiso 0.50 1 calc PR B 2
H61D H 0.2711 0.0434 0.7675 0.138 Uiso 0.50 1 calc PR B 2

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 0.02562(19) 0.0329(2) 0.0221(2) 0.00251(16) 0.00676(16) 0.00565(15)
Ir2 0.0430(2) 0.0309(2) 0.0382(3) 0.00703(19) 0.0190(2) 0.01164(18)
N1 0.029(4) 0.030(4) 0.030(4) 0.004(3) 0.011(3) 0.007(3)
N2 0.022(3) 0.025(3) 0.026(3) -0.001(3) 0.001(3) 0.004(3)
N3 0.028(3) 0.035(4) 0.022(3) 0.004(3) 0.009(3) 0.008(3)
N4 0.029(3) 0.025(4) 0.024(3) 0.002(3) 0.006(3) 0.010(3)
N5 0.032(4) 0.030(4) 0.025(4) -0.003(3) 0.008(3) 0.005(3)
N6 0.023(3) 0.025(4) 0.032(4) 0.007(3) 0.005(3) 0.011(3)
N7 0.034(4) 0.039(5) 0.043(4) -0.004(3) 0.021(3) 0.005(3)
N8 0.031(4) 0.035(5) 0.054(4) -0.003(3) 0.022(3) 0.007(3)
N9 0.040(4) 0.035(4) 0.043(4) 0.006(3) 0.019(3) 0.011(3)
N10 0.041(4) 0.034(4) 0.045(5) 0.001(3) 0.024(3) 0.009(3)
N11 0.070(5) 0.027(4) 0.049(5) 0.004(3) 0.031(4) 0.009(3)
N12 0.051(5) 0.037(4) 0.049(5) -0.001(3) 0.027(4) 0.002(3)
N13 0.029(4) 0.042(4) 0.025(4) 0.006(3) 0.011(3) 0.013(3)
N14 0.030(4) 0.036(4) 0.021(3) -0.001(3) 0.004(3) 0.008(3)
N15 0.038(4) 0.035(4) 0.021(4) 0.001(3) 0.010(3) 0.019(3)
C1 0.024(4) 0.033(5) 0.039(5) 0.007(4) 0.007(4) -0.001(4)
C2 0.020(4) 0.032(5) 0.041(5) 0.003(4) 0.009(4) 0.013(4)
C3 0.018(4) 0.038(5) 0.033(4) -0.004(4) 0.006(4) 0.006(4)
C4 0.045(5) 0.039(6) 0.054(6) 0.017(5) 0.015(5) 0.015(4)
C5 0.037(5) 0.044(6) 0.035(5) -0.004(4) 0.014(4) 0.010(4)
C6 0.036(5) 0.028(5) 0.033(4) 0.002(4) 0.013(4) 0.012(3)
C7 0.034(5) 0.034(5) 0.038(5) 0.004(4) 0.013(4) 0.000(4)
C8 0.030(4) 0.029(5) 0.030(4) 0.005(4) 0.016(3) 0.013(3)
C9 0.041(5) 0.047(6) 0.036(5) 0.002(4) 0.010(4) 0.000(4)
C10 0.045(5) 0.035(6) 0.039(5) 0.007(4) 0.014(4) 0.007(4)
C11 0.025(4) 0.021(5) 0.047(5) 0.004(4) 0.016(4) 0.011(4)
C12 0.030(4) 0.031(5) 0.051(5) 0.009(4) 0.014(4) 0.010(4)
C13 0.033(4) 0.024(5) 0.033(4) 0.009(4) 0.002(3) 0.002(4)
C14 0.021(5) 0.063(7) 0.052(5) 0.010(5) 0.016(4) 0.015(4)
C15 0.034(5) 0.044(6) 0.038(4) 0.013(4) -0.004(4) 0.001(4)
C16 0.037(4) 0.039(5) 0.023(5) 0.001(4) 0.006(4) 0.006(4)
C17 0.039(4) 0.062(6) 0.031(5) 0.019(4) 0.006(4) 0.014(4)
C18 0.047(5) 0.047(6) 0.025(5) 0.014(4) 0.006(4) 0.004(4)
C19 0.038(4) 0.033(5) 0.027(5) 0.000(4) 0.009(4) 0.014(4)
C20 0.058(6) 0.086(8) 0.057(7) 0.037(6) 0.012(5) 0.021(6)
C21 0.063(7) 0.074(8) 0.055(7) 0.037(6) 0.017(6) 0.014(5)
C22 0.039(5) 0.044(6) 0.052(5) -0.001(5) 0.011(4) 0.005(4)
C23 0.030(5) 0.057(7) 0.065(6) -0.002(5) 0.004(4) -0.002(4)
C24 0.033(5) 0.029(6) 0.075(6) -0.004(5) 0.018(4) 0.000(4)
C25 0.045(6) 0.080(8) 0.046(5) -0.006(6) 0.001(5) 0.015(5)
C26 0.044(6) 0.053(7) 0.107(9) 0.001(6) 0.047(6) 0.012(5)
C27 0.034(5) 0.037(5) 0.047(6) 0.014(4) 0.011(4) 0.001(4)
C28 0.052(5) 0.033(5) 0.046(6) 0.007(4) 0.013(4) -0.001(4)
C29 0.051(5) 0.024(5) 0.052(6) -0.001(4) 0.023(5) 0.013(4)
C30 0.047(5) 0.048(6) 0.052(7) 0.009(5) 0.014(5) 0.010(4)
C31 0.057(6) 0.042(6) 0.048(6) -0.011(5) 0.015(5) 0.011(5)
C32 0.108(9) 0.033(6) 0.057(7) 0.012(5) 0.044(6) 0.010(5)
C33 0.113(9) 0.051(6) 0.049(7) 0.012(5) 0.036(6) -0.003(5)
C34 0.077(7) 0.047(6) 0.050(6) 0.003(5) 0.034(5) -0.009(5)
C35 0.162(13) 0.045(7) 0.091(10) 0.034(6) 0.065(9) 0.044(7)
C36 0.093(9) 0.079(8) 0.063(8) 0.001(6) 0.048(7) -0.010(6)
C37 0.031(4) 0.050(5) 0.030(4) 0.012(4) 0.007(4) 0.010(4)
C38 0.044(5) 0.060(5) 0.030(5) 0.010(4) 0.009(4) 0.029(5)
C39 0.063(7) 0.045(5) 0.051(6) -0.009(4) 0.017(5) 0.016(5)
C40 0.055(6) 0.038(5) 0.057(5) 0.002(4) 0.026(5) 0.014(4)
C41 0.068(7) 0.113(10) 0.034(6) 0.017(6) 0.017(5) 0.032(6)
C42 0.139(12) 0.062(7) 0.047(7) -0.019(5) 0.013(8) 0.012(8)
C43 0.012(4) 0.036(4) 0.023(4) -0.005(3) 0.002(3) -0.011(3)
C44 0.031(5) 0.042(5) 0.029(5) 0.001(4) 0.012(4) 0.006(4)
C45 0.037(5) 0.037(5) 0.032(5) 0.000(4) 0.003(4) 0.002(4)
C46 0.044(5) 0.042(5) 0.031(5) -0.003(4) 0.012(4) 0.008(4)
C47 0.025(5) 0.046(5) 0.024(4) -0.006(4) 0.009(4) 0.006(4)
C48 0.030(4) 0.041(6) 0.026(4) 0.001(4) 0.010(4) 0.007(4)
C49 0.035(5) 0.060(6) 0.034(5) 0.005(5) 0.017(4) 0.018(4)
C50 0.049(6) 0.078(8) 0.041(6) 0.016(5) 0.008(5) 0.028(5)
C51 0.043(5) 0.064(7) 0.039(5) 0.017(5) 0.015(4) 0.030(4)
C52 0.033(5) 0.041(5) 0.027(4) 0.010(4) 0.010(4) 0.011(4)
C53 0.040(5) 0.034(5) 0.025(4) 0.006(4) 0.008(4) 0.017(4)
C54 0.053(5) 0.048(6) 0.025(4) 0.010(4) 0.007(4) 0.026(4)
C55 0.079(6) 0.055(6) 0.009(4) 0.003(4) 0.002(4) 0.029(5)
C56 0.064(6) 0.049(6) 0.025(5) 0.005(4) 0.017(4) 0.028(5)
C57 0.057(4) 0.038(5) 0.021(4) 0.010(4) 0.015(3) 0.020(4)
B1 0.033(4) 0.033(5) 0.019(5) 0.003(4) 0.010(4) 0.006(3)
B2 0.049(5) 0.027(5) 0.050(5) -0.009(4) 0.033(4) 0.007(4)
O1A 0.141(17) 0.113(14) 0.159(14) 0.029(11) 0.032(15) -0.004(13)
C58A 0.13(2) 0.124(16) 0.147(14) 0.054(13) 0.032(16) 0.025(19)
C59A 0.095(19) 0.139(15) 0.130(16) 0.035(15) 0.037(16) -0.017(15)
C60A 0.103(17) 0.145(18) 0.133(18) 0.040(15) 0.059(15) -0.019(14)
C61A 0.109(15) 0.125(19) 0.114(15) 0.016(13) 0.044(14) 0.012(15)
O1B 0.085(14) 0.100(13) 0.140(13) 0.047(11) 0.004(11) 0.007(10)
C58B 0.067(15) 0.112(12) 0.121(13) 0.052(11) 0.045(12) 0.020(11)
C59B 0.059(15) 0.102(14) 0.114(13) 0.050(11) 0.041(11) 0.007(11)
C60B 0.076(15) 0.106(15) 0.130(19) 0.063(12) 0.056(14) 0.018(11)
C61B 0.124(16) 0.130(17) 0.110(14) 0.052(13) 0.042(14) 0.024(14)

_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 C43 1.947(8) . ?
Ir1 C19 2.060(8) . ?
Ir1 C16 2.072(7) . ?
Ir1 N5 2.156(6) . ?
Ir1 N3 2.172(6) . ?
Ir1 N1 2.181(7) . ?
Ir2 C57 1.951(9) . ?
Ir2 C37 2.067(8) . ?
Ir2 C40 2.098(9) . ?
Ir2 N11 2.174(7) . ?
Ir2 N9 2.188(7) . ?
Ir2 N7 2.197(7) . ?
N1 C1 1.345(10) . ?
N1 N2 1.356(8) . ?
N2 C3 1.369(9) . ?
N2 B1 1.551(11) . ?
N3 C11 1.353(9) . ?
N3 N4 1.366(8) . ?
N4 C13 1.349(9) . ?
N4 B1 1.535(10) . ?
N5 C6 1.353(9) . ?
N5 N6 1.373(8) . ?
N6 C8 1.346(9) . ?
N6 B1 1.549(10) . ?
N7 C22 1.329(11) . ?
N7 N8 1.373(9) . ?
N8 C24 1.357(11) . ?
N8 B2 1.538(12) . ?
N9 C27 1.326(10) . ?
N9 N10 1.405(9) . ?
N10 C29 1.357(10) . ?
N10 B2 1.512(11) . ?
N11 C32 1.344(11) . ?
N11 N12 1.385(9) . ?
N12 C34 1.382(11) . ?
N12 B2 1.524(12) . ?
N13 C43 1.379(9) . ?
N13 C47 1.391(10) . ?
N13 H13N 0.90(6) . ?
N14 C48 1.328(9) . ?
N14 C52 1.340(9) . ?
N15 C57 1.377(10) . ?
N15 C53 1.388(10) . ?
N15 H15N 0.889(19) . ?
C1 C2 1.407(11) . ?
C1 C4 1.485(11) . ?
C2 C3 1.361(11) . ?
C2 H2 0.9500 . ?
C3 C5 1.497(11) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.390(11) . ?
C6 C9 1.492(11) . ?
C7 C8 1.375(11) . ?
C7 H7 0.9500 . ?
C8 C10 1.477(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.355(11) . ?
C11 C14 1.508(11) . ?
C12 C13 1.390(11) . ?
C12 H12 0.9500 . ?
C13 C15 1.512(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.495(11) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.335(11) . ?
C17 C20 1.522(11) . ?
C18 C21 1.512(11) . ?
C18 C19 1.517(10) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.398(12) . ?
C22 C25 1.489(13) . ?
C23 C24 1.368(13) . ?
C23 H23 0.9500 . ?
C24 C26 1.502(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.377(12) . ?
C27 C30 1.502(11) . ?
C28 C29 1.341(11) . ?
C28 H28 0.9500 . ?
C29 C31 1.512(11) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.414(13) . ?
C32 C35 1.469(13) . ?
C33 C34 1.344(14) . ?
C33 H33 0.9500 . ?
C34 C36 1.495(13) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.505(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.332(12) . ?
C38 C41 1.522(12) . ?
C39 C42 1.509(13) . ?
C39 C40 1.514(13) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.433(11) . ?
C44 C45 1.348(11) . ?
C44 H44 0.9500 . ?
C45 C46 1.392(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.336(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.487(11) . ?
C48 C49 1.412(11) . ?
C49 C50 1.391(11) . ?
C49 H49 0.9500 . ?
C50 C51 1.358(12) . ?
C50 H50 0.9500 . ?
C51 C52 1.390(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.476(11) . ?
C53 C54 1.351(11) . ?
C54 C55 1.416(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.307(12) . ?
C55 H55 0.9500 . ?
C56 C57 1.436(11) . ?
C56 H56 0.9500 . ?
B1 H1 1.0000 . ?
B2 H2A 1.0000 . ?
O1A C61A 1.404(18) . ?
O1A C58A 1.416(18) . ?
C58A C59A 1.391(18) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A C60A 1.424(18) . ?
C59A H59A 0.9900 . ?
C59A H59B 0.9900 . ?
C60A C61A 1.430(18) . ?
C60A H60A 0.9900 . ?
C60A H60B 0.9900 . ?
C61A H61A 0.9900 . ?
C61A H61B 0.9900 . ?
O1B C58B 1.417(17) . ?
O1B C61B 1.420(18) . ?
C58B C59B 1.411(17) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B C60B 1.436(18) . ?
C59B H59C 0.9900 . ?
C59B H59D 0.9900 . ?
C60B C61B 1.439(18) . ?
C60B H60C 0.9900 . ?
C60B H60D 0.9900 . ?
C61B H61C 0.9900 . ?
C61B H61D 0.9900 . ?

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
C43 Ir1 C19 89.1(3) . . ?
C43 Ir1 C16 90.5(3) . . ?
C19 Ir1 C16 82.4(3) . . ?
C43 Ir1 N5 92.3(3) . . ?
C19 Ir1 N5 178.5(3) . . ?
C16 Ir1 N5 96.9(3) . . ?
C43 Ir1 N3 91.9(3) . . ?
C19 Ir1 N3 93.9(3) . . ?
C16 Ir1 N3 175.6(3) . . ?
N5 Ir1 N3 86.7(2) . . ?
C43 Ir1 N1 177.0(3) . . ?
C19 Ir1 N1 93.5(3) . . ?
C16 Ir1 N1 91.4(3) . . ?
N5 Ir1 N1 85.2(2) . . ?
N3 Ir1 N1 86.3(2) . . ?
C57 Ir2 C37 91.2(3) . . ?
C57 Ir2 C40 92.3(4) . . ?
C37 Ir2 C40 82.6(3) . . ?
C57 Ir2 N11 91.3(3) . . ?
C37 Ir2 N11 176.0(3) . . ?
C40 Ir2 N11 94.3(3) . . ?
C57 Ir2 N9 90.0(3) . . ?
C37 Ir2 N9 95.0(3) . . ?
C40 Ir2 N9 176.7(3) . . ?
N11 Ir2 N9 88.1(3) . . ?
C57 Ir2 N7 174.4(3) . . ?
C37 Ir2 N7 91.5(3) . . ?
C40 Ir2 N7 93.0(3) . . ?
N11 Ir2 N7 86.3(3) . . ?
N9 Ir2 N7 84.8(3) . . ?
C1 N1 N2 106.1(7) . . ?
C1 N1 Ir1 137.2(6) . . ?
N2 N1 Ir1 116.0(5) . . ?
N1 N2 C3 111.0(6) . . ?
N1 N2 B1 120.4(6) . . ?
C3 N2 B1 128.0(7) . . ?
C11 N3 N4 105.9(6) . . ?
C11 N3 Ir1 136.5(6) . . ?
N4 N3 Ir1 116.6(4) . . ?
C13 N4 N3 109.9(6) . . ?
C13 N4 B1 130.1(7) . . ?
N3 N4 B1 119.7(6) . . ?
C6 N5 N6 107.0(6) . . ?
C6 N5 Ir1 135.5(5) . . ?
N6 N5 Ir1 116.4(4) . . ?
C8 N6 N5 110.4(6) . . ?
C8 N6 B1 129.4(7) . . ?
N5 N6 B1 119.7(6) . . ?
C22 N7 N8 108.8(7) . . ?
C22 N7 Ir2 136.5(6) . . ?
N8 N7 Ir2 114.6(5) . . ?
C24 N8 N7 108.3(8) . . ?
C24 N8 B2 129.3(8) . . ?
N7 N8 B2 122.2(7) . . ?
C27 N9 N10 106.0(7) . . ?
C27 N9 Ir2 136.7(6) . . ?
N10 N9 Ir2 117.0(5) . . ?
C29 N10 N9 107.9(7) . . ?
C29 N10 B2 133.6(8) . . ?
N9 N10 B2 118.5(7) . . ?
C32 N11 N12 107.8(8) . . ?
C32 N11 Ir2 135.6(7) . . ?
N12 N11 Ir2 116.2(5) . . ?
C34 N12 N11 108.6(8) . . ?
C34 N12 B2 130.7(8) . . ?
N11 N12 B2 120.5(7) . . ?
C43 N13 C47 124.9(7) . . ?
C43 N13 H13N 121(5) . . ?
C47 N13 H13N 112(5) . . ?
C48 N14 C52 118.3(7) . . ?
C57 N15 C53 125.2(7) . . ?
C57 N15 H15N 115(5) . . ?
C53 N15 H15N 120(5) . . ?
N1 C1 C2 109.5(7) . . ?
N1 C1 C4 124.8(8) . . ?
C2 C1 C4 125.8(8) . . ?
C3 C2 C1 106.7(8) . . ?
C3 C2 H2 126.7 . . ?
C1 C2 H2 126.7 . . ?
C2 C3 N2 106.7(7) . . ?
C2 C3 C5 129.8(8) . . ?
N2 C3 C5 123.5(7) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N5 C6 C7 107.9(7) . . ?
N5 C6 C9 121.0(7) . . ?
C7 C6 C9 131.0(7) . . ?
C8 C7 C6 108.1(7) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
N6 C8 C7 106.5(7) . . ?
N6 C8 C10 124.3(7) . . ?
C7 C8 C10 129.2(7) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C12 110.6(8) . . ?
N3 C11 C14 123.0(7) . . ?
C12 C11 C14 126.4(7) . . ?
C11 C12 C13 106.4(7) . . ?
C11 C12 H12 126.8 . . ?
C13 C12 H12 126.8 . . ?
N4 C13 C12 107.1(7) . . ?
N4 C13 C15 122.7(7) . . ?
C12 C13 C15 130.1(7) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Ir1 111.1(5) . . ?
C17 C16 H16A 109.4 . . ?
Ir1 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
Ir1 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C16 118.3(7) . . ?
C18 C17 C20 125.5(8) . . ?
C16 C17 C20 116.1(7) . . ?
C17 C18 C21 126.5(8) . . ?
C17 C18 C19 116.6(7) . . ?
C21 C18 C19 116.9(7) . . ?
C18 C19 Ir1 111.5(5) . . ?
C18 C19 H19A 109.3 . . ?
Ir1 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
Ir1 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N7 C22 C23 107.9(9) . . ?
N7 C22 C25 125.6(9) . . ?
C23 C22 C25 126.5(9) . . ?
C24 C23 C22 107.2(9) . . ?
C24 C23 H23 126.4 . . ?
C22 C23 H23 126.4 . . ?
N8 C24 C23 107.8(9) . . ?
N8 C24 C26 123.1(9) . . ?
C23 C24 C26 129.1(9) . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N9 C27 C28 110.2(8) . . ?
N9 C27 C30 122.2(8) . . ?
C28 C27 C30 127.6(8) . . ?
C29 C28 C27 107.3(8) . . ?
C29 C28 H28 126.4 . . ?
C27 C28 H28 126.4 . . ?
C28 C29 N10 108.6(8) . . ?
C28 C29 C31 130.5(8) . . ?
N10 C29 C31 120.9(8) . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N11 C32 C33 107.8(9) . . ?
N11 C32 C35 122.7(9) . . ?
C33 C32 C35 129.5(10) . . ?
C34 C33 C32 108.3(10) . . ?
C34 C33 H33 125.8 . . ?
C32 C33 H33 125.8 . . ?
C33 C34 N12 107.5(9) . . ?
C33 C34 C36 129.6(10) . . ?
N12 C34 C36 122.9(10) . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 Ir2 110.6(6) . . ?
C38 C37 H37A 109.5 . . ?
Ir2 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
Ir2 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
C39 C38 C37 119.5(8) . . ?
C39 C38 C41 123.5(9) . . ?
C37 C38 C41 117.0(8) . . ?
C38 C39 C42 126.2(10) . . ?
C38 C39 C40 116.4(8) . . ?
C42 C39 C40 116.8(9) . . ?
C39 C40 Ir2 110.6(6) . . ?
C39 C40 H40A 109.5 . . ?
Ir2 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
Ir2 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N13 C43 C44 113.6(7) . . ?
N13 C43 Ir1 120.1(6) . . ?
C44 C43 Ir1 126.2(6) . . ?
C45 C44 C43 121.6(8) . . ?
C45 C44 H44 119.2 . . ?
C43 C44 H44 119.2 . . ?
C44 C45 C46 121.5(9) . . ?
C44 C45 H45 119.2 . . ?
C46 C45 H45 119.2 . . ?
C47 C46 C45 119.4(9) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C46 C47 N13 118.9(8) . . ?
C46 C47 C48 125.6(8) . . ?
N13 C47 C48 115.3(8) . . ?
N14 C48 C49 122.6(7) . . ?
N14 C48 C47 117.1(7) . . ?
C49 C48 C47 120.2(8) . . ?
C50 C49 C48 117.9(8) . . ?
C50 C49 H49 121.1 . . ?
C48 C49 H49 121.1 . . ?
C51 C50 C49 119.1(9) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C52 119.7(9) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 H51 120.2 . . ?
N14 C52 C51 122.4(8) . . ?
N14 C52 C53 117.1(7) . . ?
C51 C52 C53 120.5(8) . . ?
C54 C53 N15 118.8(8) . . ?
C54 C53 C52 124.9(8) . . ?
N15 C53 C52 116.3(7) . . ?
C53 C54 C55 118.6(8) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C56 C55 C54 121.2(8) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C55 C56 C57 123.5(9) . . ?
C55 C56 H56 118.2 . . ?
C57 C56 H56 118.2 . . ?
N15 C57 C56 112.8(7) . . ?
N15 C57 Ir2 123.8(6) . . ?
C56 C57 Ir2 123.4(6) . . ?
N4 B1 N6 109.6(6) . . ?
N4 B1 N2 109.5(6) . . ?
N6 B1 N2 107.9(6) . . ?
N4 B1 H1 109.9 . . ?
N6 B1 H1 109.9 . . ?
N2 B1 H1 109.9 . . ?
N10 B2 N12 110.7(8) . . ?
N10 B2 N8 110.5(8) . . ?
N12 B2 N8 109.7(7) . . ?
N10 B2 H2A 108.6 . . ?
N12 B2 H2A 108.6 . . ?
N8 B2 H2A 108.6 . . ?
C61A O1A C58A 117(3) . . ?
C59A C58A O1A 104(3) . . ?
C59A C58A H58A 111.0 . . ?
O1A C58A H58A 111.0 . . ?
C59A C58A H58B 111.0 . . ?
O1A C58A H58B 111.0 . . ?
H58A C58A H58B 109.0 . . ?
C58A C59A C60A 103(3) . . ?
C58A C59A H59A 111.2 . . ?
C60A C59A H59A 111.2 . . ?
C58A C59A H59B 111.2 . . ?
C60A C59A H59B 111.2 . . ?
H59A C59A H59B 109.2 . . ?
C59A C60A C61A 113(3) . . ?
C59A C60A H60A 108.9 . . ?
C61A C60A H60A 108.9 . . ?
C59A C60A H60B 108.9 . . ?
C61A C60A H60B 108.9 . . ?
H60A C60A H60B 107.7 . . ?
O1A C61A C60A 94(3) . . ?
O1A C61A H61A 112.8 . . ?
C60A C61A H61A 112.8 . . ?
O1A C61A H61B 114.0 . . ?
C60A C61A H61B 112.8 . . ?
H61A C61A H61B 110.3 . . ?
C58B O1B C61B 101(2) . . ?
C59B C58B O1B 110(2) . . ?
C59B C58B H58C 109.6 . . ?
O1B C58B H58C 109.6 . . ?
C59B C58B H58D 109.6 . . ?
O1B C58B H58D 109.6 . . ?
H58C C58B H58D 108.2 . . ?
C58B C59B C60B 110(3) . . ?
C58B C59B H59C 109.6 . . ?
C60B C59B H59C 109.6 . . ?
C58B C59B H59D 109.6 . . ?
C60B C59B H59D 109.6 . . ?
H59C C59B H59D 108.1 . . ?
C59B C60B C61B 100(3) . . ?
C59B C60B H60C 111.8 . . ?
C61B C60B H60C 111.8 . . ?
C59B C60B H60D 111.8 . . ?
C61B C60B H60D 111.8 . . ?
H60C C60B H60D 109.5 . . ?
O1B C61B C60B 115(3) . . ?
O1B C61B H61C 108.6 . . ?
C60B C61B H61C 108.6 . . ?
O1B C61B H61D 108.6 . . ?
C60B C61B H61D 108.6 . . ?
H61C C61B H61D 107.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 Ir1 N1 C1 -47.0(8) . . . . ?
C16 Ir1 N1 C1 35.5(8) . . . . ?
N5 Ir1 N1 C1 132.3(8) . . . . ?
N3 Ir1 N1 C1 -140.7(7) . . . . ?
C19 Ir1 N1 N2 144.0(5) . . . . ?
C16 Ir1 N1 N2 -133.5(5) . . . . ?
N5 Ir1 N1 N2 -36.7(5) . . . . ?
N3 Ir1 N1 N2 50.3(5) . . . . ?
C1 N1 N2 C3 0.6(8) . . . . ?
Ir1 N1 N2 C3 172.9(4) . . . . ?
C1 N1 N2 B1 173.0(6) . . . . ?
Ir1 N1 N2 B1 -14.8(8) . . . . ?
C43 Ir1 N3 C11 -50.2(8) . . . . ?
C19 Ir1 N3 C11 39.0(8) . . . . ?
N5 Ir1 N3 C11 -142.4(8) . . . . ?
N1 Ir1 N3 C11 132.3(8) . . . . ?
C43 Ir1 N3 N4 142.8(5) . . . . ?
C19 Ir1 N3 N4 -128.0(5) . . . . ?
N5 Ir1 N3 N4 50.6(5) . . . . ?
N1 Ir1 N3 N4 -34.7(5) . . . . ?
C11 N3 N4 C13 -1.6(8) . . . . ?
Ir1 N3 N4 C13 169.1(5) . . . . ?
C11 N3 N4 B1 174.0(6) . . . . ?
Ir1 N3 N4 B1 -15.3(8) . . . . ?
C43 Ir1 N5 C6 40.9(8) . . . . ?
C16 Ir1 N5 C6 -49.9(8) . . . . ?
N3 Ir1 N5 C6 132.7(8) . . . . ?
N1 Ir1 N5 C6 -140.7(8) . . . . ?
C43 Ir1 N5 N6 -125.2(5) . . . . ?
C16 Ir1 N5 N6 143.9(5) . . . . ?
N3 Ir1 N5 N6 -33.4(5) . . . . ?
N1 Ir1 N5 N6 53.2(5) . . . . ?
C6 N5 N6 C8 -0.1(8) . . . . ?
Ir1 N5 N6 C8 169.8(5) . . . . ?
C6 N5 N6 B1 173.5(7) . . . . ?
Ir1 N5 N6 B1 -16.6(8) . . . . ?
C37 Ir2 N7 C22 34.2(9) . . . . ?
C40 Ir2 N7 C22 -48.4(9) . . . . ?
N11 Ir2 N7 C22 -142.5(9) . . . . ?
N9 Ir2 N7 C22 129.1(9) . . . . ?
C37 Ir2 N7 N8 -140.3(6) . . . . ?
C40 Ir2 N7 N8 137.1(6) . . . . ?
N11 Ir2 N7 N8 43.0(5) . . . . ?
N9 Ir2 N7 N8 -45.4(5) . . . . ?
C22 N7 N8 C24 0.5(9) . . . . ?
Ir2 N7 N8 C24 176.5(5) . . . . ?
C22 N7 N8 B2 -174.5(7) . . . . ?
Ir2 N7 N8 B2 1.5(9) . . . . ?
C57 Ir2 N9 C27 43.1(9) . . . . ?
C37 Ir2 N9 C27 -48.1(9) . . . . ?
N11 Ir2 N9 C27 134.4(9) . . . . ?
N7 Ir2 N9 C27 -139.1(9) . . . . ?
C57 Ir2 N9 N10 -129.8(6) . . . . ?
C37 Ir2 N9 N10 139.1(6) . . . . ?
N11 Ir2 N9 N10 -38.4(6) . . . . ?
N7 Ir2 N9 N10 48.1(6) . . . . ?
C27 N9 N10 C29 -0.1(9) . . . . ?
Ir2 N9 N10 C29 174.7(6) . . . . ?
C27 N9 N10 B2 -179.8(8) . . . . ?
Ir2 N9 N10 B2 -5.0(10) . . . . ?
C57 Ir2 N11 C32 -42.2(10) . . . . ?
C40 Ir2 N11 C32 50.2(10) . . . . ?
N9 Ir2 N11 C32 -132.2(10) . . . . ?
N7 Ir2 N11 C32 142.9(10) . . . . ?
C57 Ir2 N11 N12 128.8(6) . . . . ?
C40 Ir2 N11 N12 -138.8(6) . . . . ?
N9 Ir2 N11 N12 38.8(6) . . . . ?
N7 Ir2 N11 N12 -46.1(6) . . . . ?
C32 N11 N12 C34 1.2(10) . . . . ?
Ir2 N11 N12 C34 -172.1(6) . . . . ?
C32 N11 N12 B2 177.0(8) . . . . ?
Ir2 N11 N12 B2 3.7(9) . . . . ?
N2 N1 C1 C2 -0.6(8) . . . . ?
Ir1 N1 C1 C2 -170.3(5) . . . . ?
N2 N1 C1 C4 179.5(7) . . . . ?
Ir1 N1 C1 C4 9.8(12) . . . . ?
N1 C1 C2 C3 0.4(9) . . . . ?
C4 C1 C2 C3 -179.8(7) . . . . ?
C1 C2 C3 N2 0.0(8) . . . . ?
C1 C2 C3 C5 179.8(8) . . . . ?
N1 N2 C3 C2 -0.4(8) . . . . ?
B1 N2 C3 C2 -172.0(7) . . . . ?
N1 N2 C3 C5 179.8(7) . . . . ?
B1 N2 C3 C5 8.2(11) . . . . ?
N6 N5 C6 C7 0.1(9) . . . . ?
Ir1 N5 C6 C7 -167.0(6) . . . . ?
N6 N5 C6 C9 -175.7(7) . . . . ?
Ir1 N5 C6 C9 17.3(12) . . . . ?
N5 C6 C7 C8 0.0(10) . . . . ?
C9 C6 C7 C8 175.2(8) . . . . ?
N5 N6 C8 C7 0.1(8) . . . . ?
B1 N6 C8 C7 -172.7(7) . . . . ?
N5 N6 C8 C10 -178.7(7) . . . . ?
B1 N6 C8 C10 8.5(12) . . . . ?
C6 C7 C8 N6 0.0(9) . . . . ?
C6 C7 C8 C10 178.7(8) . . . . ?
N4 N3 C11 C12 0.0(8) . . . . ?
Ir1 N3 C11 C12 -167.9(6) . . . . ?
N4 N3 C11 C14 -178.6(7) . . . . ?
Ir1 N3 C11 C14 13.5(12) . . . . ?
N3 C11 C12 C13 1.5(9) . . . . ?
C14 C11 C12 C13 -180.0(8) . . . . ?
N3 N4 C13 C12 2.5(8) . . . . ?
B1 N4 C13 C12 -172.5(7) . . . . ?
N3 N4 C13 C15 -175.5(6) . . . . ?
B1 N4 C13 C15 9.6(12) . . . . ?
C11 C12 C13 N4 -2.4(9) . . . . ?
C11 C12 C13 C15 175.3(7) . . . . ?
C43 Ir1 C16 C17 86.4(6) . . . . ?
C19 Ir1 C16 C17 -2.6(6) . . . . ?
N5 Ir1 C16 C17 178.8(6) . . . . ?
N1 Ir1 C16 C17 -95.9(6) . . . . ?
Ir1 C16 C17 C18 1.7(11) . . . . ?
Ir1 C16 C17 C20 177.2(7) . . . . ?
C16 C17 C18 C21 178.5(9) . . . . ?
C20 C17 C18 C21 3.4(16) . . . . ?
C16 C17 C18 C19 0.9(13) . . . . ?
C20 C17 C18 C19 -174.2(9) . . . . ?
C17 C18 C19 Ir1 -3.0(10) . . . . ?
C21 C18 C19 Ir1 179.1(6) . . . . ?
C43 Ir1 C19 C18 -87.7(6) . . . . ?
C16 Ir1 C19 C18 3.0(6) . . . . ?
N3 Ir1 C19 C18 -179.5(6) . . . . ?
N1 Ir1 C19 C18 93.9(6) . . . . ?
N8 N7 C22 C23 -0.1(10) . . . . ?
Ir2 N7 C22 C23 -174.7(6) . . . . ?
N8 N7 C22 C25 -178.7(9) . . . . ?
Ir2 N7 C22 C25 6.7(15) . . . . ?
N7 C22 C23 C24 -0.4(11) . . . . ?
C25 C22 C23 C24 178.2(9) . . . . ?
N7 N8 C24 C23 -0.8(10) . . . . ?
B2 N8 C24 C23 173.7(8) . . . . ?
N7 N8 C24 C26 179.8(8) . . . . ?
B2 N8 C24 C26 -5.6(14) . . . . ?
C22 C23 C24 N8 0.8(11) . . . . ?
C22 C23 C24 C26 -179.9(9) . . . . ?
N10 N9 C27 C28 0.3(10) . . . . ?
Ir2 N9 C27 C28 -173.1(6) . . . . ?
N10 N9 C27 C30 -179.7(7) . . . . ?
Ir2 N9 C27 C30 7.0(14) . . . . ?
N9 C27 C28 C29 -0.3(11) . . . . ?
C30 C27 C28 C29 179.7(9) . . . . ?
C27 C28 C29 N10 0.2(11) . . . . ?
C27 C28 C29 C31 179.9(9) . . . . ?
N9 N10 C29 C28 0.0(10) . . . . ?
B2 N10 C29 C28 179.6(10) . . . . ?
N9 N10 C29 C31 -179.8(8) . . . . ?
B2 N10 C29 C31 -0.1(16) . . . . ?
N12 N11 C32 C33 -0.2(11) . . . . ?
Ir2 N11 C32 C33 171.3(7) . . . . ?
N12 N11 C32 C35 -179.8(10) . . . . ?
Ir2 N11 C32 C35 -8.3(16) . . . . ?
N11 C32 C33 C34 -1.0(13) . . . . ?
C35 C32 C33 C34 178.6(11) . . . . ?
C32 C33 C34 N12 1.7(12) . . . . ?
C32 C33 C34 C36 -178.4(10) . . . . ?
N11 N12 C34 C33 -1.8(11) . . . . ?
B2 N12 C34 C33 -177.1(9) . . . . ?
N11 N12 C34 C36 178.3(9) . . . . ?
B2 N12 C34 C36 3.0(16) . . . . ?
C57 Ir2 C37 C38 89.5(6) . . . . ?
C40 Ir2 C37 C38 -2.6(6) . . . . ?
N9 Ir2 C37 C38 179.7(6) . . . . ?
N7 Ir2 C37 C38 -95.4(6) . . . . ?
Ir2 C37 C38 C39 -0.7(10) . . . . ?
Ir2 C37 C38 C41 177.1(6) . . . . ?
C37 C38 C39 C42 176.2(10) . . . . ?
C41 C38 C39 C42 -1.4(16) . . . . ?
C37 C38 C39 C40 5.2(13) . . . . ?
C41 C38 C39 C40 -172.4(8) . . . . ?
C38 C39 C40 Ir2 -7.0(11) . . . . ?
C42 C39 C40 Ir2 -178.9(8) . . . . ?
C57 Ir2 C40 C39 -85.8(7) . . . . ?
C37 Ir2 C40 C39 5.0(7) . . . . ?
N11 Ir2 C40 C39 -177.3(7) . . . . ?
N7 Ir2 C40 C39 96.1(7) . . . . ?
C47 N13 C43 C44 1.2(10) . . . . ?
C47 N13 C43 Ir1 -175.7(6) . . . . ?
C19 Ir1 C43 N13 43.2(6) . . . . ?
C16 Ir1 C43 N13 -39.1(6) . . . . ?
N5 Ir1 C43 N13 -136.0(6) . . . . ?
N3 Ir1 C43 N13 137.2(6) . . . . ?
C19 Ir1 C43 C44 -133.3(6) . . . . ?
C16 Ir1 C43 C44 144.3(6) . . . . ?
N5 Ir1 C43 C44 47.4(6) . . . . ?
N3 Ir1 C43 C44 -39.4(6) . . . . ?
N13 C43 C44 C45 -2.4(10) . . . . ?
Ir1 C43 C44 C45 174.3(6) . . . . ?
C43 C44 C45 C46 1.4(12) . . . . ?
C44 C45 C46 C47 1.1(13) . . . . ?
C45 C46 C47 N13 -2.3(12) . . . . ?
C45 C46 C47 C48 173.5(8) . . . . ?
C43 N13 C47 C46 1.1(12) . . . . ?
C43 N13 C47 C48 -175.1(7) . . . . ?
C52 N14 C48 C49 0.6(12) . . . . ?
C52 N14 C48 C47 -175.0(7) . . . . ?
C46 C47 C48 N14 36.7(12) . . . . ?
N13 C47 C48 N14 -147.4(7) . . . . ?
C46 C47 C48 C49 -139.0(9) . . . . ?
N13 C47 C48 C49 37.0(11) . . . . ?
N14 C48 C49 C50 -2.5(13) . . . . ?
C47 C48 C49 C50 172.9(8) . . . . ?
C48 C49 C50 C51 2.9(14) . . . . ?
C49 C50 C51 C52 -1.6(15) . . . . ?
C48 N14 C52 C51 0.9(12) . . . . ?
C48 N14 C52 C53 -179.9(7) . . . . ?
C50 C51 C52 N14 -0.4(14) . . . . ?
C50 C51 C52 C53 -179.6(9) . . . . ?
C57 N15 C53 C54 0.7(12) . . . . ?
C57 N15 C53 C52 179.5(8) . . . . ?
N14 C52 C53 C54 -161.0(8) . . . . ?
C51 C52 C53 C54 18.2(14) . . . . ?
N14 C52 C53 N15 20.2(11) . . . . ?
C51 C52 C53 N15 -160.6(8) . . . . ?
N15 C53 C54 C55 -1.6(13) . . . . ?
C52 C53 C54 C55 179.6(8) . . . . ?
C53 C54 C55 C56 1.2(14) . . . . ?
C54 C55 C56 C57 0.3(15) . . . . ?
C53 N15 C57 C56 0.8(12) . . . . ?
C53 N15 C57 Ir2 179.3(6) . . . . ?
C55 C56 C57 N15 -1.2(13) . . . . ?
C55 C56 C57 Ir2 -179.8(8) . . . . ?
C37 Ir2 C57 N15 -37.7(7) . . . . ?
C40 Ir2 C57 N15 44.9(8) . . . . ?
N11 Ir2 C57 N15 139.2(7) . . . . ?
N9 Ir2 C57 N15 -132.7(7) . . . . ?
C37 Ir2 C57 C56 140.7(7) . . . . ?
C40 Ir2 C57 C56 -136.7(7) . . . . ?
N11 Ir2 C57 C56 -42.4(7) . . . . ?
N9 Ir2 C57 C56 45.7(7) . . . . ?
C13 N4 B1 N6 125.4(8) . . . . ?
N3 N4 B1 N6 -49.2(9) . . . . ?
C13 N4 B1 N2 -116.4(8) . . . . ?
N3 N4 B1 N2 69.0(8) . . . . ?
C8 N6 B1 N4 -117.8(8) . . . . ?
N5 N6 B1 N4 70.0(8) . . . . ?
C8 N6 B1 N2 122.9(8) . . . . ?
N5 N6 B1 N2 -49.3(9) . . . . ?
N1 N2 B1 N4 -49.9(9) . . . . ?
C3 N2 B1 N4 121.0(8) . . . . ?
N1 N2 B1 N6 69.4(8) . . . . ?
C3 N2 B1 N6 -119.7(8) . . . . ?
C29 N10 B2 N12 -115.3(11) . . . . ?
N9 N10 B2 N12 64.4(10) . . . . ?
C29 N10 B2 N8 123.0(10) . . . . ?
N9 N10 B2 N8 -57.4(10) . . . . ?
C34 N12 B2 N10 110.2(10) . . . . ?
N11 N12 B2 N10 -64.5(10) . . . . ?
C34 N12 B2 N8 -127.6(9) . . . . ?
N11 N12 B2 N8 57.6(10) . . . . ?
C24 N8 B2 N10 -112.9(10) . . . . ?
N7 N8 B2 N10 60.9(10) . . . . ?
C24 N8 B2 N12 124.8(9) . . . . ?
N7 N8 B2 N12 -61.4(10) . . . . ?
C61A O1A C58A C59A -1(5) . . . . ?
O1A C58A C59A C60A 18(4) . . . . ?
C58A C59A C60A C61A -31(5) . . . . ?
C58A O1A C61A C60A -15(5) . . . . ?
C59A C60A C61A O1A 28(5) . . . . ?
C61B O1B C58B C59B -16(3) . . . . ?
O1B C58B C59B C60B 7(4) . . . . ?
C58B C59B C60B C61B 5(4) . . . . ?
C58B O1B C61B C60B 21(4) . . . . ?
C59B C60B C61B O1B -17(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N15 H15N N14 0.889(19) 2.39(7) 2.735(9) 103(5) .

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        26.39
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.156



###END









data_5a
_database_code_depnum_ccdc_archive 'CCDC 887350'
#TrackingRef 'compound5a.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H40 B Ir N8'
_chemical_formula_weight         823.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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                   8.6897(3)
_cell_length_b                   20.2130(6)
_cell_length_c                   20.1292(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0930(10)
_cell_angle_gamma                90.00
_cell_volume                     3457.13(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      0.00
_cell_measurement_theta_max      0.00

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1648
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.358
_exptl_absorpt_correction_T_max  0.495
_exptl_absorpt_process_details   
;
SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
X-ray Solutions, Madison, Wisconsin, USA.
;


_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  '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            63240
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         33.10
_reflns_number_total             13022
_reflns_number_gt                11032
_reflns_threshold_expression     >2sigma(I)

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

_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^)+(0.0225P)^2^+2.0586P] 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         13022
_refine_ls_number_parameters     452
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0571
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.020
_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
H7 H 0.366(3) 0.8899(12) 0.1193(13) 0.023(7) Uiso 1 1 d . . .
Ir1 Ir 0.397027(9) 0.893035(4) 0.272163(4) 0.01778(2) Uani 1 1 d . . .
N1 N 0.5708(2) 0.81609(9) 0.30220(8) 0.0213(3) Uani 1 1 d . . .
N2 N 0.6237(2) 0.80640(9) 0.37069(9) 0.0227(4) Uani 1 1 d . . .
N3 N 0.5443(2) 0.95516(9) 0.34715(9) 0.0232(4) Uani 1 1 d . . .
N4 N 0.6141(2) 0.92505(9) 0.40722(9) 0.0265(4) Uani 1 1 d . . .
N5 N 0.2936(2) 0.86013(9) 0.35421(9) 0.0238(4) Uani 1 1 d . . .
N6 N 0.3945(2) 0.84677(9) 0.41526(9) 0.0249(4) Uani 1 1 d . . .
N7 N 0.4589(2) 0.90758(9) 0.13381(9) 0.0214(3) Uani 1 1 d . . .
N8 N 0.3229(3) 0.87572(11) 0.00308(10) 0.0360(5) Uani 1 1 d . . .
B1 B 0.5725(3) 0.85350(13) 0.42199(12) 0.0256(5) Uani 1 1 d . . .
H1 H 0.6274 0.8411 0.4691 0.031 Uiso 1 1 calc R . .
C1 C 0.6158(3) 0.76344(12) 0.19514(11) 0.0307(5) Uani 1 1 d . . .
H1A H 0.5065 0.7735 0.1733 0.046 Uiso 1 1 calc R . .
H1B H 0.6418 0.7184 0.1831 0.046 Uiso 1 1 calc R . .
H1C H 0.6862 0.7950 0.1796 0.046 Uiso 1 1 calc R . .
C2 C 0.6352(3) 0.76865(10) 0.27052(11) 0.0238(4) Uani 1 1 d . . .
C3 C 0.7267(3) 0.72742(11) 0.31897(12) 0.0303(5) Uani 1 1 d . . .
H3 H 0.7842 0.6895 0.3104 0.036 Uiso 1 1 calc R . .
C4 C 0.7170(3) 0.75252(11) 0.38120(12) 0.0273(4) Uani 1 1 d . . .
C5 C 0.7906(3) 0.72842(13) 0.45096(13) 0.0363(6) Uani 1 1 d . . .
H5A H 0.8517 0.7643 0.4767 0.055 Uiso 1 1 calc R . .
H5B H 0.8603 0.6910 0.4475 0.055 Uiso 1 1 calc R . .
H5C H 0.7079 0.7142 0.4743 0.055 Uiso 1 1 calc R . .
C6 C 0.5453(4) 1.06770(12) 0.29592(14) 0.0402(6) Uani 1 1 d . . .
H6A H 0.5372 1.0460 0.2518 0.060 Uiso 1 1 calc R . .
H6B H 0.6239 1.1031 0.3008 0.060 Uiso 1 1 calc R . .
H6C H 0.4430 1.0864 0.2988 0.060 Uiso 1 1 calc R . .
C7 C 0.5939(3) 1.01824(11) 0.35122(12) 0.0307(5) Uani 1 1 d . . .
C8 C 0.6970(3) 1.02814(13) 0.41353(13) 0.0398(6) Uani 1 1 d . . .
H8 H 0.7500 1.0681 0.4293 0.048 Uiso 1 1 calc R . .
C9 C 0.7068(3) 0.96909(13) 0.44769(12) 0.0368(6) Uani 1 1 d . . .
C10 C 0.7999(4) 0.95171(16) 0.51680(14) 0.0569(9) Uani 1 1 d . . .
H10A H 0.7280 0.9389 0.5461 0.085 Uiso 1 1 calc R . .
H10B H 0.8620 0.9901 0.5364 0.085 Uiso 1 1 calc R . .
H10C H 0.8706 0.9148 0.5131 0.085 Uiso 1 1 calc R . .
C11 C 0.0042(3) 0.85349(15) 0.30810(14) 0.0413(6) Uani 1 1 d . . .
H11A H 0.0183 0.8904 0.2783 0.062 Uiso 1 1 calc R . .
H11B H -0.0865 0.8623 0.3286 0.062 Uiso 1 1 calc R . .
H11C H -0.0139 0.8126 0.2815 0.062 Uiso 1 1 calc R . .
C12 C 0.1481(3) 0.84616(12) 0.36256(12) 0.0307(5) Uani 1 1 d . . .
C13 C 0.1561(3) 0.82389(14) 0.42906(13) 0.0382(6) Uani 1 1 d . . .
H13 H 0.0701 0.8110 0.4485 0.046 Uiso 1 1 calc R . .
C14 C 0.3120(3) 0.82429(13) 0.46059(11) 0.0318(5) Uani 1 1 d . . .
C15 C 0.3880(4) 0.80293(15) 0.53108(12) 0.0425(7) Uani 1 1 d . . .
H15A H 0.4597 0.7660 0.5288 0.064 Uiso 1 1 calc R . .
H15B H 0.3068 0.7888 0.5553 0.064 Uiso 1 1 calc R . .
H15C H 0.4474 0.8400 0.5553 0.064 Uiso 1 1 calc R . .
C16 C 0.5139(2) 0.91701(10) 0.20146(10) 0.0198(4) Uani 1 1 d . . .
C17 C 0.6725(3) 0.94006(11) 0.21773(11) 0.0251(4) Uani 1 1 d . . .
H17 H 0.7202 0.9468 0.2642 0.030 Uiso 1 1 calc R . .
C18 C 0.7589(3) 0.95288(11) 0.17013(12) 0.0292(5) Uani 1 1 d . . .
H18 H 0.8636 0.9688 0.1838 0.035 Uiso 1 1 calc R . .
C19 C 0.6940(3) 0.94263(11) 0.10039(12) 0.0271(4) Uani 1 1 d . . .
C20 C 0.7775(3) 0.95498(13) 0.04769(13) 0.0361(6) Uani 1 1 d . . .
H20 H 0.8809 0.9728 0.0586 0.043 Uiso 1 1 calc R . .
C21 C 0.7103(4) 0.94146(14) -0.01762(13) 0.0419(7) Uani 1 1 d . . .
H21 H 0.7669 0.9506 -0.0521 0.050 Uiso 1 1 calc R . .
C22 C 0.5571(4) 0.91394(13) -0.03586(12) 0.0365(6) Uani 1 1 d . . .
C23 C 0.4857(4) 0.89472(16) -0.10238(13) 0.0506(8) Uani 1 1 d . . .
H23 H 0.5389 0.9012 -0.1386 0.061 Uiso 1 1 calc R . .
C24 C 0.3410(5) 0.86696(17) -0.11439(13) 0.0546(9) Uani 1 1 d . . .
H24 H 0.2925 0.8533 -0.1590 0.065 Uiso 1 1 calc R . .
C25 C 0.2621(4) 0.85838(15) -0.06026(13) 0.0471(7) Uani 1 1 d . . .
H25 H 0.1601 0.8391 -0.0699 0.057 Uiso 1 1 calc R . .
C26 C 0.4693(3) 0.90240(11) 0.01492(11) 0.0290(5) Uani 1 1 d . . .
C27 C 0.5417(3) 0.91846(10) 0.08366(10) 0.0231(4) Uani 1 1 d . . .
C28 C 0.2424(2) 0.97072(10) 0.25121(10) 0.0212(4) Uani 1 1 d . . .
C29 C 0.1797(3) 0.99930(12) 0.30336(11) 0.0312(5) Uani 1 1 d . . .
H29 H 0.2030 0.9793 0.3470 0.037 Uiso 1 1 calc R . .
C30 C 0.0856(3) 1.05516(12) 0.29415(13) 0.0360(6) Uani 1 1 d . . .
H30 H 0.0462 1.0726 0.3312 0.043 Uiso 1 1 calc R . .
C31 C 0.0484(3) 1.08594(12) 0.23102(13) 0.0332(5) Uani 1 1 d . . .
H31 H -0.0162 1.1243 0.2244 0.040 Uiso 1 1 calc R . .
C32 C 0.1072(3) 1.05956(11) 0.17841(12) 0.0266(4) Uani 1 1 d . . .
H32 H 0.0834 1.0800 0.1350 0.032 Uiso 1 1 calc R . .
C33 C 0.2010(3) 1.00334(10) 0.18829(10) 0.0223(4) Uani 1 1 d . . .
H33 H 0.2390 0.9861 0.1508 0.027 Uiso 1 1 calc R . .
C34 C 0.2497(2) 0.82903(10) 0.20980(10) 0.0212(4) Uani 1 1 d . . .
C35 C 0.2505(3) 0.76105(11) 0.22605(12) 0.0274(4) Uani 1 1 d . . .
H35 H 0.3243 0.7458 0.2647 0.033 Uiso 1 1 calc R . .
C36 C 0.1492(3) 0.71550(12) 0.18853(13) 0.0330(5) Uani 1 1 d . . .
H36 H 0.1570 0.6702 0.2012 0.040 Uiso 1 1 calc R . .
C37 C 0.0369(3) 0.73526(13) 0.13280(13) 0.0360(6) Uani 1 1 d . . .
H37 H -0.0338 0.7042 0.1073 0.043 Uiso 1 1 calc R . .
C38 C 0.0303(3) 0.80161(13) 0.11521(12) 0.0344(5) Uani 1 1 d . . .
H38 H -0.0460 0.8164 0.0772 0.041 Uiso 1 1 calc R . .
C39 C 0.1340(3) 0.84653(11) 0.15257(11) 0.0259(4) Uani 1 1 d . . .
H39 H 0.1266 0.8916 0.1388 0.031 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
Ir1 0.01800(4) 0.02028(4) 0.01439(3) 0.00159(3) 0.00187(2) -0.00018(3)
N1 0.0199(8) 0.0231(8) 0.0194(8) 0.0020(6) 0.0008(6) 0.0006(7)
N2 0.0217(9) 0.0252(8) 0.0192(8) 0.0033(6) -0.0005(7) -0.0004(7)
N3 0.0253(9) 0.0253(8) 0.0173(8) -0.0015(6) 0.0007(7) -0.0024(7)
N4 0.0304(10) 0.0296(9) 0.0166(8) -0.0004(7) -0.0015(7) -0.0018(8)
N5 0.0222(9) 0.0305(9) 0.0182(8) 0.0049(7) 0.0029(7) 0.0015(7)
N6 0.0281(10) 0.0300(9) 0.0163(8) 0.0050(7) 0.0044(7) 0.0009(7)
N7 0.0216(9) 0.0248(8) 0.0180(8) 0.0013(6) 0.0044(7) 0.0001(7)
N8 0.0461(14) 0.0359(11) 0.0228(9) -0.0023(8) 0.0002(9) 0.0084(9)
B1 0.0266(13) 0.0306(12) 0.0178(10) 0.0027(9) 0.0005(9) 0.0007(10)
C1 0.0349(13) 0.0302(11) 0.0270(11) -0.0053(9) 0.0063(9) 0.0030(9)
C2 0.0234(11) 0.0220(9) 0.0256(10) -0.0006(8) 0.0039(8) -0.0002(8)
C3 0.0275(12) 0.0256(10) 0.0370(12) 0.0027(9) 0.0049(10) 0.0050(9)
C4 0.0233(11) 0.0254(10) 0.0308(11) 0.0074(8) 0.0000(9) -0.0006(8)
C5 0.0349(14) 0.0342(12) 0.0360(13) 0.0142(10) -0.0015(11) 0.0040(10)
C6 0.0519(18) 0.0248(11) 0.0392(14) 0.0015(10) -0.0016(12) -0.0082(11)
C7 0.0363(14) 0.0247(10) 0.0291(11) -0.0041(9) 0.0027(10) -0.0042(9)
C8 0.0506(17) 0.0312(12) 0.0329(13) -0.0098(10) -0.0017(11) -0.0109(11)
C9 0.0438(16) 0.0385(13) 0.0234(11) -0.0083(10) -0.0037(10) -0.0061(11)
C10 0.075(2) 0.0553(18) 0.0279(13) -0.0031(12) -0.0178(14) -0.0166(17)
C11 0.0251(13) 0.0579(17) 0.0416(14) 0.0151(13) 0.0087(11) -0.0004(12)
C12 0.0247(12) 0.0382(12) 0.0305(11) 0.0082(9) 0.0084(9) 0.0023(9)
C13 0.0325(14) 0.0524(15) 0.0338(12) 0.0135(12) 0.0161(10) 0.0026(12)
C14 0.0373(13) 0.0386(12) 0.0218(10) 0.0090(9) 0.0116(9) 0.0040(10)
C15 0.0505(17) 0.0543(17) 0.0244(11) 0.0123(11) 0.0119(11) 0.0052(13)
C16 0.0213(10) 0.0184(8) 0.0193(9) 0.0008(7) 0.0038(7) 0.0011(7)
C17 0.0225(11) 0.0292(10) 0.0228(10) 0.0005(8) 0.0031(8) -0.0039(8)
C18 0.0218(11) 0.0310(11) 0.0350(12) 0.0064(9) 0.0068(9) 0.0005(9)
C19 0.0294(12) 0.0257(10) 0.0294(11) 0.0085(8) 0.0135(9) 0.0059(8)
C20 0.0375(14) 0.0370(13) 0.0396(13) 0.0126(10) 0.0216(11) 0.0074(11)
C21 0.0552(18) 0.0432(14) 0.0356(13) 0.0149(11) 0.0284(13) 0.0180(13)
C22 0.0537(17) 0.0351(12) 0.0229(10) 0.0078(9) 0.0130(11) 0.0222(12)
C23 0.069(2) 0.0614(19) 0.0220(11) 0.0062(12) 0.0120(13) 0.0340(17)
C24 0.078(3) 0.0599(19) 0.0202(12) -0.0062(12) -0.0033(13) 0.0289(18)
C25 0.0563(19) 0.0495(16) 0.0285(13) -0.0058(11) -0.0074(12) 0.0138(14)
C26 0.0396(14) 0.0279(11) 0.0202(10) 0.0031(8) 0.0077(9) 0.0129(9)
C27 0.0302(12) 0.0207(9) 0.0202(9) 0.0039(7) 0.0095(8) 0.0087(8)
C28 0.0206(10) 0.0220(9) 0.0208(9) 0.0009(7) 0.0042(8) -0.0003(7)
C29 0.0395(14) 0.0323(11) 0.0233(10) 0.0030(9) 0.0100(10) 0.0097(10)
C30 0.0449(16) 0.0357(12) 0.0311(12) -0.0015(10) 0.0168(11) 0.0128(11)
C31 0.0338(13) 0.0295(11) 0.0383(13) 0.0049(10) 0.0126(10) 0.0103(10)
C32 0.0278(12) 0.0241(10) 0.0282(11) 0.0059(8) 0.0069(9) 0.0023(8)
C33 0.0233(10) 0.0222(9) 0.0221(9) 0.0019(7) 0.0065(8) -0.0001(8)
C34 0.0189(10) 0.0257(10) 0.0185(9) 0.0017(7) 0.0032(7) -0.0017(7)
C35 0.0251(11) 0.0261(10) 0.0295(11) 0.0054(8) 0.0026(9) -0.0046(8)
C36 0.0337(13) 0.0255(10) 0.0404(13) 0.0020(9) 0.0090(11) -0.0078(9)
C37 0.0336(14) 0.0366(13) 0.0351(13) -0.0084(10) 0.0009(10) -0.0135(10)
C38 0.0337(14) 0.0366(12) 0.0277(11) -0.0015(9) -0.0054(10) -0.0056(10)
C39 0.0269(11) 0.0257(10) 0.0226(10) 0.0007(8) -0.0005(8) -0.0017(8)

_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 C16 1.974(2) . ?
Ir1 C28 2.052(2) . ?
Ir1 C34 2.053(2) . ?
Ir1 N5 2.1448(18) . ?
Ir1 N1 2.1636(17) . ?
Ir1 N3 2.1642(17) . ?
N1 C2 1.338(3) . ?
N1 N2 1.373(2) . ?
N2 C4 1.348(3) . ?
N2 B1 1.537(3) . ?
N3 C7 1.343(3) . ?
N3 N4 1.376(2) . ?
N4 C9 1.353(3) . ?
N4 B1 1.535(3) . ?
N5 C12 1.339(3) . ?
N5 N6 1.379(2) . ?
N6 C14 1.352(3) . ?
N6 B1 1.530(3) . ?
N7 C16 1.359(3) . ?
N7 C27 1.374(3) . ?
N8 C25 1.321(3) . ?
N8 C26 1.356(4) . ?
C1 C2 1.495(3) . ?
C2 C3 1.398(3) . ?
C3 C4 1.370(3) . ?
C4 C5 1.497(3) . ?
C6 C7 1.490(3) . ?
C7 C8 1.394(3) . ?
C8 C9 1.371(4) . ?
C9 C10 1.497(4) . ?
C11 C12 1.488(3) . ?
C12 C13 1.400(3) . ?
C13 C14 1.370(4) . ?
C14 C15 1.498(3) . ?
C16 C17 1.426(3) . ?
C17 C18 1.360(3) . ?
C18 C19 1.414(3) . ?
C19 C27 1.385(3) . ?
C19 C20 1.427(3) . ?
C20 C21 1.350(4) . ?
C21 C22 1.418(4) . ?
C22 C23 1.408(4) . ?
C22 C26 1.417(3) . ?
C23 C24 1.352(5) . ?
C24 C25 1.414(5) . ?
C26 C27 1.432(3) . ?
C28 C29 1.404(3) . ?
C28 C33 1.406(3) . ?
C29 C30 1.384(3) . ?
C30 C31 1.391(3) . ?
C31 C32 1.376(3) . ?
C32 C33 1.388(3) . ?
C34 C39 1.406(3) . ?
C34 C35 1.412(3) . ?
C35 C36 1.383(3) . ?
C36 C37 1.383(4) . ?
C37 C38 1.385(4) . ?
C38 C39 1.385(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
C16 Ir1 C28 94.46(8) . . ?
C16 Ir1 C34 93.61(8) . . ?
C28 Ir1 C34 93.37(8) . . ?
C16 Ir1 N5 173.29(8) . . ?
C28 Ir1 N5 91.91(8) . . ?
C34 Ir1 N5 88.11(7) . . ?
C16 Ir1 N1 86.77(8) . . ?
C28 Ir1 N1 174.84(7) . . ?
C34 Ir1 N1 91.56(7) . . ?
N5 Ir1 N1 86.70(7) . . ?
C16 Ir1 N3 92.41(8) . . ?
C28 Ir1 N3 88.02(7) . . ?
C34 Ir1 N3 173.70(7) . . ?
N5 Ir1 N3 85.70(7) . . ?
N1 Ir1 N3 86.91(7) . . ?
C2 N1 N2 106.91(17) . . ?
C2 N1 Ir1 136.00(14) . . ?
N2 N1 Ir1 116.77(13) . . ?
C4 N2 N1 109.68(18) . . ?
C4 N2 B1 130.11(18) . . ?
N1 N2 B1 120.20(17) . . ?
C7 N3 N4 106.84(17) . . ?
C7 N3 Ir1 136.79(15) . . ?
N4 N3 Ir1 116.33(13) . . ?
C9 N4 N3 109.58(19) . . ?
C9 N4 B1 129.65(19) . . ?
N3 N4 B1 120.59(17) . . ?
C12 N5 N6 106.70(17) . . ?
C12 N5 Ir1 136.12(15) . . ?
N6 N5 Ir1 117.14(14) . . ?
C14 N6 N5 109.84(19) . . ?
C14 N6 B1 129.74(19) . . ?
N5 N6 B1 120.25(17) . . ?
C16 N7 C27 125.8(2) . . ?
C25 N8 C26 116.5(3) . . ?
N6 B1 N4 109.95(19) . . ?
N6 B1 N2 108.36(18) . . ?
N4 B1 N2 109.90(18) . . ?
N1 C2 C3 109.19(19) . . ?
N1 C2 C1 124.39(19) . . ?
C3 C2 C1 126.4(2) . . ?
C4 C3 C2 106.4(2) . . ?
N2 C4 C3 107.81(19) . . ?
N2 C4 C5 122.3(2) . . ?
C3 C4 C5 129.9(2) . . ?
N3 C7 C8 109.2(2) . . ?
N3 C7 C6 123.7(2) . . ?
C8 C7 C6 127.1(2) . . ?
C9 C8 C7 106.7(2) . . ?
N4 C9 C8 107.7(2) . . ?
N4 C9 C10 122.9(2) . . ?
C8 C9 C10 129.4(2) . . ?
N5 C12 C13 109.2(2) . . ?
N5 C12 C11 123.8(2) . . ?
C13 C12 C11 127.0(2) . . ?
C14 C13 C12 106.7(2) . . ?
N6 C14 C13 107.6(2) . . ?
N6 C14 C15 123.0(2) . . ?
C13 C14 C15 129.4(2) . . ?
N7 C16 C17 113.32(18) . . ?
N7 C16 Ir1 124.21(16) . . ?
C17 C16 Ir1 122.20(15) . . ?
C18 C17 C16 123.4(2) . . ?
C17 C18 C19 120.5(2) . . ?
C27 C19 C18 117.1(2) . . ?
C27 C19 C20 119.3(2) . . ?
C18 C19 C20 123.6(2) . . ?
C21 C20 C19 120.3(3) . . ?
C20 C21 C22 121.5(2) . . ?
C23 C22 C26 116.4(3) . . ?
C23 C22 C21 123.9(3) . . ?
C26 C22 C21 119.7(2) . . ?
C24 C23 C22 119.5(3) . . ?
C23 C24 C25 119.7(3) . . ?
N8 C25 C24 123.4(3) . . ?
N8 C26 C22 124.5(2) . . ?
N8 C26 C27 117.8(2) . . ?
C22 C26 C27 117.7(2) . . ?
N7 C27 C19 119.9(2) . . ?
N7 C27 C26 118.8(2) . . ?
C19 C27 C26 121.3(2) . . ?
C29 C28 C33 114.49(19) . . ?
C29 C28 Ir1 120.06(15) . . ?
C33 C28 Ir1 125.21(15) . . ?
C30 C29 C28 123.1(2) . . ?
C29 C30 C31 120.3(2) . . ?
C32 C31 C30 118.5(2) . . ?
C31 C32 C33 120.6(2) . . ?
C32 C33 C28 123.0(2) . . ?
C39 C34 C35 113.75(19) . . ?
C39 C34 Ir1 126.13(16) . . ?
C35 C34 Ir1 119.94(15) . . ?
C36 C35 C34 123.3(2) . . ?
C37 C36 C35 120.7(2) . . ?
C36 C37 C38 118.1(2) . . ?
C39 C38 C37 120.6(2) . . ?
C38 C39 C34 123.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        33.10
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.595
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.102