Supplementary Material (ESI) for Journal of Materials Chemistry
This journal is (C) The Royal Society of Chemistry 2006

data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145

_publ_contact_author_name        'Christian Slugovc'
_publ_contact_author_address     
;
Institute of Chemistry and Technology of Organic Materials (ICTOS),
Graz University of Technology,
Stremayrgasse 16,
A-8010 Graz, Austria
Fax: +43(0)3168738951
Tel: +43(0)3168738454
;

_publ_contact_author_email       slugovc@tugraz.at

_publ_section_title              
;
WPLEDs prepared from main-chain fluorene-iridium(III) polymers
;
loop_
_publ_author_name
'Stefan Kappaun'
'Sabrina Eder'
'Stefan Sax'
'Kurt Mereiter'
'Emil J. W. List'
'Christian Slugovc'

#===============================================================================
# 2 crystal structures follow, compound 2 = 1131, and compound 4 = 1161
#===============================================================================

# data_1131mc4

# 1131 ska142 Ir(PhPy)2(5,7-Br2-Ox), compound 2

data_1131
_database_code_depnum_ccdc_archive 'CCDC 616859'

# start Validation Reply Form
_vrf_PLAT411_1131                
;
PROBLEM: Short Inter X...Y Contact C3S .. C3S .. 2.81 Ang.
RESPONSE: Concerns a diethylether solvent molecule, which has
a refined occupancy of 71(1)% and large thermal displacement
parameters indicating solvent disorder. Note that both
independent diethyl ether solvent molecules of the structure
are underoccupied, having refined occupancies of 71(1) and
85(1)%. The chemical composition given and derived quantities
are idealized for 100% occupation of both diethyl ether solvent
molecules of the structure. According to X-ray refinement, the
solvent content is 0.78 molecules of diethyl ether per Ir-complex.
;
_vrf_PLAT432_1131                
;
PROBLEM: Short Inter X...Y Contact C3S .. C3S .. 2.76 Ang.
RESPONSE: Concerns a diethylether solvent molecule, which has
a refined occupancy of 71(1)% and large thermal displacement
parameters indicating solvent disorder. Note that both of the
two independent diethyl ether solvent molecules of the structure
are underoccupied, having refined occupancies of 71(1) and
85(1)%. The chemical composition given and derived quantities
are idealized for 100% occupation of both diethyl ether solvent
molecules of the structure.
;
_vrf_PLAT220_1131                
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.54 Ratio
RESPONSE: Pyridine ring has larger anisotropic displacement
parameters that are related to solvent disorder. In this
context it is noted that the structure contains two formula
units per asymmetric unit (2 Ir complexes and 2 diethylether
molecules) and that they are related by pseudosymmetry
with the pseudo-spacegroup A2/a. Due to this pseudosymmetry
the average intensity of reflections with k+l = 2n is about one
half of the average intensity of all reflections. This clearly
shows that deviations from this pseudosymmetry are still
significant.
The diethylether solvent molecules are arranged in channels
running at y,z = 0,0 and y,z = 0.5,0.5 parallel to the a-axis.
In these channels the solvent molecule adopt a zig-zag
arrangement. Occupancy refinement of the two diethyl ether
molecules gave occupancies of 71(1) and 85(1)%. The chemical
composition given and derived quantities are idealized for
100% occupation of both diethyl ether solvent molecules of
the structure.
All other alerts created by checkCIF/PLATON (CHEMW03_ALERT_2_C,
PLAT041_ALERT_1_C, PLAT042_ALERT_1_C, PLAT043_ALERT_1_C,
PLAT044_ALERT_1_C, PLAT068_ALERT_1_C, PLAT077_ALERT_4_C,
PLAT302_ALERT_4_C, FORMU01_ALERT_2_G, and CELLZ01_ALERT_1_G,
see below) are are essentially related to
diethylether as solvent and are of no further concern.
;
_vrf_PLAT431_1131                
;
PROBLEM: Short Inter HL..A Contact Br1..Br2' .. 3.59 Ang.
and Short Inter HL..A Contact Br1'..Br2 .. 3.56 Ang.
RESPONSE: These are usual Br..Br contacts between arene
bonded Br atoms of neighboring molecules.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(\k^2^(C^2^,N)-2-phenylpyridine)(\k^2^(N,O)-5,7-dibromo-8-
quinolinolate)iridium(III) diethylether solvate
;
_chemical_name_common            
;
bis(kappa$2!(C$2!,N)-2-phenylpyridine)(kappa$2!(N,O)-5,7-
dibromo-8-quinolinolate)iridium(iii) diethylether solvate
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H20 Br2 Ir N3 O, C4 H10 O'
_chemical_formula_sum            'C35 H30 Br2 Ir N3 O2'
_chemical_formula_weight         876.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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   'P 21/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                   16.6960(9)
_cell_length_b                   15.1650(8)
_cell_length_c                   24.3472(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.4860(10)
_cell_angle_gamma                90.00
_cell_volume                     6097.1(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8287
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      30.02

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3392
_exptl_absorpt_coefficient_mu    7.039
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.20
_exptl_absorpt_correction_T_max  0.35
_exptl_absorpt_process_details   'program SADABS, V2.10'

_exptl_special_details           
;
Bruker Smart APEX CCD 3-axis diffractometer,
full sphere data collection with 4 x 600 frames of 0.3deg
and 15sec per frame.

The compound contains two formula units per asymmetric unit
and they are related by pseudosymmetry.
The diethyl ether solvent molecule is arranged in channels
running at y,z = 0,0 and y,z = 0.5,0.5 parallel to the a-axis.
In these channels the solvent molecule adopt a zig-zag
arrangement.

Both diethyl ether solvent molecules show partial occupancies,
with refined populations of 71(1)% for the first (O(1s), C(1s)
through C(4s)) and 85(1)% for the second molecule (O(2), C(5s)
through C(8s)). Moreover, large thermal parameters for the atoms
of the first molecule are indicating further positional disorder
and are the cause of some unrealistically short intermolecular
distances to the second diethyl ether molecule.

Note that the chemical composition given is idealized and
corresponds to full occupation of both diethyl ether solvent
molecules.
;

_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_standards_decay_%        0
_diffrn_reflns_number            89506
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         30.03
_reflns_number_total             17725
_reflns_number_gt                14063
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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^)+(0.0297P)^2^+26.1527P] 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         17725
_refine_ls_number_parameters     778
_refine_ls_number_restraints     262
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0857
_refine_ls_wR_factor_gt          0.0776
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.053
_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 0.867682(9) 0.859556(10) 0.338912(6) 0.01605(4) Uani 1 1 d U . .
Br1 Br 0.51703(3) 0.59083(4) 0.34461(3) 0.04487(14) Uani 1 1 d U . .
Br2 Br 0.85081(3) 0.51730(3) 0.36339(2) 0.03289(11) Uani 1 1 d U . .
O1 O 0.86069(16) 0.71799(18) 0.34676(12) 0.0195(5) Uani 1 1 d U . .
N1 N 0.8732(2) 0.8471(2) 0.25596(14) 0.0176(6) Uani 1 1 d U . .
N2 N 0.8714(2) 0.8804(3) 0.42185(15) 0.0240(7) Uani 1 1 d U . .
N3 N 0.7402(2) 0.8377(2) 0.33296(13) 0.0174(6) Uani 1 1 d U . .
C1 C 0.8080(3) 0.8425(3) 0.21599(17) 0.0207(7) Uani 1 1 d U . .
H1 H 0.7554 0.8453 0.2264 0.025 Uiso 1 1 calc R . .
C2 C 0.8154(3) 0.8339(3) 0.16040(17) 0.0228(8) Uani 1 1 d U . .
H2 H 0.7686 0.8314 0.1330 0.027 Uiso 1 1 calc R . .
C3 C 0.8926(3) 0.8288(3) 0.14510(17) 0.0237(8) Uani 1 1 d U . .
H3 H 0.8991 0.8213 0.1073 0.028 Uiso 1 1 calc R . .
C4 C 0.9594(3) 0.8349(3) 0.18587(17) 0.0208(7) Uani 1 1 d U . .
H4 H 1.0125 0.8327 0.1762 0.025 Uiso 1 1 calc R . .
C5 C 0.9486(2) 0.8444(3) 0.24151(16) 0.0177(7) Uani 1 1 d U . .
C6 C 1.0138(2) 0.8525(3) 0.28833(17) 0.0185(7) Uani 1 1 d U . .
C7 C 1.0956(2) 0.8481(3) 0.28278(18) 0.0215(8) Uani 1 1 d U . .
H7 H 1.1113 0.8397 0.2472 0.026 Uiso 1 1 calc R . .
C8 C 1.1544(3) 0.8559(3) 0.32951(19) 0.0229(8) Uani 1 1 d U . .
H8 H 1.2103 0.8526 0.3261 0.027 Uiso 1 1 calc R . .
C9 C 1.1302(3) 0.8685(3) 0.38132(19) 0.0233(8) Uani 1 1 d U . .
H9 H 1.1700 0.8753 0.4132 0.028 Uiso 1 1 calc R . .
C10 C 1.0485(3) 0.8714(3) 0.38718(18) 0.0217(8) Uani 1 1 d U . .
H10 H 1.0334 0.8796 0.4230 0.026 Uiso 1 1 calc R . .
C11 C 0.9884(2) 0.8625(2) 0.34099(16) 0.0171(6) Uani 1 1 d U . .
C12 C 0.8756(3) 0.8161(3) 0.46035(19) 0.0344(11) Uani 1 1 d U . .
H12 H 0.8760 0.7564 0.4485 0.041 Uiso 1 1 calc R . .
C13 C 0.8792(5) 0.8336(4) 0.5162(2) 0.0541(17) Uani 1 1 d U . .
H13 H 0.8822 0.7870 0.5426 0.065 Uiso 1 1 calc R . .
C14 C 0.8783(5) 0.9217(5) 0.5332(2) 0.0585(18) Uani 1 1 d U . .
H14 H 0.8805 0.9360 0.5713 0.070 Uiso 1 1 calc R . .
C15 C 0.8743(4) 0.9871(4) 0.4941(2) 0.0451(13) Uani 1 1 d U . .
H15 H 0.8737 1.0470 0.5054 0.054 Uiso 1 1 calc R . .
C16 C 0.8712(3) 0.9666(3) 0.43800(18) 0.0269(8) Uani 1 1 d U . .
C17 C 0.8691(3) 1.0292(3) 0.39257(18) 0.0240(8) Uani 1 1 d U . .
C18 C 0.8696(3) 1.1211(3) 0.3998(2) 0.0271(8) Uani 1 1 d U . .
H18 H 0.8717 1.1452 0.4360 0.033 Uiso 1 1 calc R . .
C19 C 0.8669(3) 1.1767(3) 0.3544(2) 0.0304(9) Uani 1 1 d U . .
H19 H 0.8663 1.2389 0.3591 0.036 Uiso 1 1 calc R . .
C20 C 0.8651(3) 1.1403(3) 0.3022(2) 0.0271(9) Uani 1 1 d U . .
H20 H 0.8636 1.1781 0.2710 0.033 Uiso 1 1 calc R . .
C21 C 0.8655(3) 1.0496(3) 0.29426(19) 0.0237(8) Uani 1 1 d U . .
H21 H 0.8648 1.0266 0.2579 0.028 Uiso 1 1 calc R . .
C22 C 0.8670(2) 0.9919(3) 0.33899(17) 0.0197(7) Uani 1 1 d U . .
C23 C 0.6821(3) 0.8973(3) 0.32410(17) 0.0217(8) Uani 1 1 d U . .
H23 H 0.6964 0.9569 0.3184 0.026 Uiso 1 1 calc R . .
C24 C 0.6004(3) 0.8761(3) 0.3228(2) 0.0263(9) Uani 1 1 d U . .
H24 H 0.5602 0.9207 0.3160 0.032 Uiso 1 1 calc R . .
C25 C 0.5787(3) 0.7912(3) 0.33131(19) 0.0269(9) Uani 1 1 d U . .
H25 H 0.5233 0.7764 0.3309 0.032 Uiso 1 1 calc R . .
C26 C 0.6389(2) 0.7250(3) 0.34075(18) 0.0228(8) Uani 1 1 d U . .
C27 C 0.6244(3) 0.6336(3) 0.3481(2) 0.0284(9) Uani 1 1 d U . .
C28 C 0.6874(3) 0.5740(3) 0.3554(2) 0.0279(9) Uani 1 1 d U . .
H28 H 0.6766 0.5134 0.3608 0.034 Uiso 1 1 calc R . .
C29 C 0.7667(3) 0.6020(3) 0.35484(18) 0.0223(8) Uani 1 1 d U . .
C30 C 0.7876(2) 0.6898(3) 0.34773(16) 0.0181(7) Uani 1 1 d U . .
C31 C 0.7206(2) 0.7510(3) 0.34082(17) 0.0191(7) Uani 1 1 d U . .
Ir' Ir 0.365134(9) 0.114931(10) 0.333686(6) 0.01706(4) Uani 1 1 d U . .
Br1' Br 0.01073(3) 0.37763(4) 0.33375(3) 0.04958(15) Uani 1 1 d U . .
Br2' Br 0.34493(3) 0.45517(3) 0.35869(2) 0.03322(11) Uani 1 1 d U . .
O1' O 0.35553(17) 0.25693(18) 0.33915(12) 0.0211(6) Uani 1 1 d U . .
N1' N 0.3710(2) 0.1238(2) 0.25046(14) 0.0186(6) Uani 1 1 d U . .
N2' N 0.3665(2) 0.1003(3) 0.41716(14) 0.0248(7) Uani 1 1 d U . .
N3' N 0.2374(2) 0.1348(2) 0.32601(14) 0.0188(6) Uani 1 1 d U . .
C1' C 0.3064(3) 0.1300(3) 0.21063(17) 0.0216(8) Uani 1 1 d U . .
H1' H 0.2538 0.1280 0.2210 0.026 Uiso 1 1 calc R . .
C2' C 0.3135(3) 0.1392(3) 0.15500(17) 0.0230(8) Uani 1 1 d U . .
H2' H 0.2667 0.1431 0.1277 0.028 Uiso 1 1 calc R . .
C3' C 0.3910(3) 0.1425(3) 0.13985(18) 0.0241(8) Uani 1 1 d U . .
H3' H 0.3977 0.1494 0.1020 0.029 Uiso 1 1 calc R . .
C4' C 0.4579(3) 0.1357(3) 0.18077(17) 0.0212(8) Uani 1 1 d U . .
H4' H 0.5110 0.1376 0.1711 0.025 Uiso 1 1 calc R . .
C5' C 0.4469(2) 0.1259(3) 0.23620(16) 0.0189(7) Uani 1 1 d U . .
C6' C 0.5116(2) 0.1195(3) 0.28339(17) 0.0185(7) Uani 1 1 d U . .
C7' C 0.5937(3) 0.1224(3) 0.27764(18) 0.0218(8) Uani 1 1 d U . .
H7' H 0.6097 0.1265 0.2418 0.026 Uiso 1 1 calc R . .
C8' C 0.6520(3) 0.1190(3) 0.32491(19) 0.0235(8) Uani 1 1 d U . .
H8' H 0.7079 0.1212 0.3216 0.028 Uiso 1 1 calc R . .
C9' C 0.6279(3) 0.1124(3) 0.37667(19) 0.0243(8) Uani 1 1 d U . .
H9' H 0.6678 0.1102 0.4088 0.029 Uiso 1 1 calc R . .
C10' C 0.5463(3) 0.1090(3) 0.38260(18) 0.0225(8) Uani 1 1 d U . .
H10' H 0.5311 0.1040 0.4186 0.027 Uiso 1 1 calc R . .
C11' C 0.4865(2) 0.1131(3) 0.33606(16) 0.0182(7) Uani 1 1 d U . .
C12' C 0.3667(4) 0.1675(4) 0.4531(2) 0.0394(12) Uani 1 1 d U . .
H12' H 0.3672 0.2262 0.4397 0.047 Uiso 1 1 calc R . .
C13' C 0.3661(5) 0.1538(4) 0.5086(2) 0.061(2) Uani 1 1 d U . .
H13' H 0.3666 0.2024 0.5332 0.073 Uiso 1 1 calc R . .
C14' C 0.3646(5) 0.0681(4) 0.5285(2) 0.064(2) Uani 1 1 d U . .
H14' H 0.3641 0.0573 0.5669 0.077 Uiso 1 1 calc R . .
C15' C 0.3640(4) -0.0008(4) 0.4918(2) 0.0440(14) Uani 1 1 d U . .
H15' H 0.3624 -0.0598 0.5047 0.053 Uiso 1 1 calc R . .
C16' C 0.3655(3) 0.0159(3) 0.43566(18) 0.0275(9) Uani 1 1 d U . .
C17' C 0.3666(3) -0.0509(3) 0.39271(18) 0.0230(8) Uani 1 1 d U . .
C18' C 0.3683(3) -0.1418(3) 0.40334(19) 0.0270(8) Uani 1 1 d U . .
H18' H 0.3690 -0.1627 0.4402 0.032 Uiso 1 1 calc R . .
C19' C 0.3690(3) -0.2011(3) 0.3601(2) 0.0261(8) Uani 1 1 d U . .
H19' H 0.3696 -0.2628 0.3669 0.031 Uiso 1 1 calc R . .
C20' C 0.3690(2) -0.1690(3) 0.3064(2) 0.0253(8) Uani 1 1 d U . .
H20' H 0.3695 -0.2093 0.2765 0.030 Uiso 1 1 calc R . .
C21' C 0.3681(3) -0.0784(3) 0.29601(18) 0.0234(8) Uani 1 1 d U . .
H21' H 0.3684 -0.0584 0.2591 0.028 Uiso 1 1 calc R . .
C22' C 0.3669(2) -0.0162(3) 0.33839(16) 0.0181(6) Uani 1 1 d U . .
C23' C 0.1798(3) 0.0746(3) 0.31612(18) 0.0234(8) Uani 1 1 d U . .
H23' H 0.1951 0.0154 0.3105 0.028 Uiso 1 1 calc R . .
C24' C 0.0979(3) 0.0940(3) 0.3136(2) 0.0279(9) Uani 1 1 d U . .
H24' H 0.0584 0.0488 0.3060 0.033 Uiso 1 1 calc R . .
C25' C 0.0749(3) 0.1789(3) 0.32216(19) 0.0265(8) Uani 1 1 d U . .
H25' H 0.0192 0.1930 0.3212 0.032 Uiso 1 1 calc R . .
C26' C 0.1344(3) 0.2457(3) 0.33244(18) 0.0240(8) Uani 1 1 d U . .
C27' C 0.1184(3) 0.3361(3) 0.3402(2) 0.0310(10) Uani 1 1 d U . .
C28' C 0.1807(3) 0.3973(3) 0.3480(2) 0.0315(10) Uani 1 1 d U . .
H28' H 0.1689 0.4577 0.3533 0.038 Uiso 1 1 calc R . .
C29' C 0.2609(3) 0.3701(3) 0.34819(19) 0.0245(8) Uani 1 1 d U . .
C30' C 0.2822(2) 0.2830(3) 0.34006(16) 0.0196(7) Uani 1 1 d U . .
C31' C 0.2159(2) 0.2212(3) 0.33311(16) 0.0188(7) Uani 1 1 d U . .
C1S C 0.2390(8) 0.8704(8) 0.0034(4) 0.077(3) Uani 0.719(11) 1 d PU . .
H1SA H 0.1897 0.9059 0.0026 0.115 Uiso 0.719(11) 1 calc PR . .
H1SB H 0.2433 0.8290 0.0346 0.115 Uiso 0.719(11) 1 calc PR . .
H1SC H 0.2365 0.8376 -0.0315 0.115 Uiso 0.719(11) 1 calc PR . .
C2S C 0.3069(9) 0.9263(8) 0.0099(4) 0.078(3) Uani 0.719(11) 1 d PU . .
H2SA H 0.3091 0.9600 0.0449 0.094 Uiso 0.719(11) 1 calc PR . .
H2SB H 0.3021 0.9689 -0.0212 0.094 Uiso 0.719(11) 1 calc PR . .
O1S O 0.3794(6) 0.8766(6) 0.0110(3) 0.090(3) Uani 0.719(11) 1 d PU . .
C3S C 0.4559(11) 0.9270(14) 0.0147(6) 0.129(6) Uani 0.719(11) 1 d PU . .
H3SA H 0.4521 0.9706 -0.0158 0.154 Uiso 0.719(11) 1 calc PR . .
H3SB H 0.4660 0.9591 0.0504 0.154 Uiso 0.719(11) 1 calc PR . .
C4S C 0.5202(12) 0.8671(16) 0.0108(8) 0.169(10) Uani 0.719(11) 1 d PU . .
H4SA H 0.5706 0.9001 0.0105 0.254 Uiso 0.719(11) 1 calc PR . .
H4SB H 0.5081 0.8329 -0.0236 0.254 Uiso 0.719(11) 1 calc PR . .
H4SC H 0.5264 0.8271 0.0427 0.254 Uiso 0.719(11) 1 calc PR . .
C8S C 1.0013(7) 0.8487(9) 0.0008(5) 0.094(4) Uani 0.853(9) 1 d PU . .
H8SA H 1.0432 0.8933 -0.0012 0.141 Uiso 0.853(9) 1 calc PR . .
H8SB H 1.0002 0.8075 -0.0304 0.141 Uiso 0.853(9) 1 calc PR . .
H8SC H 1.0133 0.8163 0.0358 0.141 Uiso 0.853(9) 1 calc PR . .
C7S C 0.9238(6) 0.8910(6) -0.0022(4) 0.070(3) Uani 0.853(9) 1 d PU . .
H7SA H 0.9248 0.9331 0.0290 0.085 Uiso 0.853(9) 1 calc PR . .
H7SB H 0.9118 0.9244 -0.0373 0.085 Uiso 0.853(9) 1 calc PR . .
O2S O 0.8632(3) 0.8275(3) 0.0006(2) 0.0527(14) Uani 0.853(9) 1 d PU . .
C6S C 0.7855(5) 0.8631(6) 0.0029(3) 0.0543(18) Uani 0.853(9) 1 d PU . .
H6SA H 0.7681 0.9000 -0.0303 0.065 Uiso 0.853(9) 1 calc PR . .
H6SB H 0.7868 0.9004 0.0364 0.065 Uiso 0.853(9) 1 calc PR . .
C5S C 0.7293(6) 0.7899(7) 0.0049(3) 0.074(3) Uani 0.853(9) 1 d PU . .
H5SA H 0.6750 0.8131 0.0068 0.110 Uiso 0.853(9) 1 calc PR . .
H5SB H 0.7471 0.7537 0.0377 0.110 Uiso 0.853(9) 1 calc PR . .
H5SC H 0.7280 0.7538 -0.0286 0.110 Uiso 0.853(9) 1 calc PR . .

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 0.01517(7) 0.01585(7) 0.01706(7) -0.00299(5) 0.00211(5) -0.00096(5)
Br1 0.0245(2) 0.0355(3) 0.0767(4) -0.0041(3) 0.0144(2) -0.0080(2)
Br2 0.0252(2) 0.0196(2) 0.0541(3) 0.00269(19) 0.0063(2) 0.00327(17)
O1 0.0157(12) 0.0162(12) 0.0269(14) -0.0019(10) 0.0041(11) 0.0002(10)
N1 0.0182(14) 0.0168(16) 0.0180(13) -0.0025(11) 0.0028(10) 0.0004(12)
N2 0.0246(17) 0.0288(16) 0.0184(14) -0.0039(11) 0.0027(12) -0.0060(15)
N3 0.0171(13) 0.0185(14) 0.0170(15) -0.0035(12) 0.0039(11) -0.0003(11)
C1 0.0200(17) 0.0195(19) 0.0216(16) -0.0022(15) 0.0003(13) 0.0017(15)
C2 0.0268(18) 0.022(2) 0.0176(17) -0.0053(15) -0.0035(15) -0.0002(16)
C3 0.033(2) 0.020(2) 0.0181(17) -0.0023(15) 0.0031(14) -0.0006(17)
C4 0.0238(18) 0.0189(19) 0.0205(16) -0.0025(15) 0.0056(13) -0.0006(16)
C5 0.0182(15) 0.0141(18) 0.0210(15) -0.0010(14) 0.0039(12) 0.0020(14)
C6 0.0174(15) 0.0173(19) 0.0210(15) -0.0008(14) 0.0035(12) 0.0001(14)
C7 0.0186(16) 0.019(2) 0.0280(18) 0.0000(16) 0.0072(14) -0.0011(15)
C8 0.0180(17) 0.018(2) 0.033(2) 0.0002(16) 0.0031(14) 0.0009(15)
C9 0.0178(17) 0.020(2) 0.0294(19) -0.0017(16) -0.0037(15) -0.0005(15)
C10 0.0209(17) 0.021(2) 0.0227(17) -0.0019(15) 0.0014(13) -0.0009(15)
C11 0.0172(14) 0.0124(17) 0.0216(15) -0.0013(14) 0.0026(12) -0.0023(12)
C12 0.049(3) 0.032(2) 0.0217(18) 0.0015(16) 0.002(2) -0.007(2)
C13 0.090(5) 0.050(3) 0.022(2) 0.003(2) 0.007(3) -0.016(3)
C14 0.097(5) 0.059(3) 0.020(2) -0.0108(19) 0.011(3) -0.016(4)
C15 0.067(4) 0.044(3) 0.025(2) -0.0148(17) 0.009(2) -0.010(3)
C16 0.028(2) 0.0289(18) 0.0242(17) -0.0093(14) 0.0062(17) -0.0046(18)
C17 0.023(2) 0.0220(16) 0.0278(17) -0.0091(13) 0.0050(16) -0.0032(16)
C18 0.023(2) 0.0226(18) 0.036(2) -0.0128(15) 0.0047(18) -0.0021(17)
C19 0.025(2) 0.019(2) 0.047(2) -0.0063(15) 0.003(2) -0.0002(17)
C20 0.023(2) 0.0197(18) 0.040(2) 0.0036(17) 0.0077(18) -0.0021(16)
C21 0.021(2) 0.0193(17) 0.031(2) -0.0002(14) 0.0038(16) -0.0008(15)
C22 0.0205(18) 0.0118(14) 0.0265(17) -0.0055(12) 0.0018(15) 0.0002(13)
C23 0.0212(17) 0.0186(18) 0.025(2) -0.0026(15) 0.0024(15) 0.0028(13)
C24 0.0197(17) 0.0256(19) 0.034(2) -0.0037(18) 0.0049(17) 0.0043(16)
C25 0.0183(18) 0.029(2) 0.034(2) -0.0038(18) 0.0051(17) 0.0001(14)
C26 0.0177(16) 0.0248(17) 0.026(2) -0.0047(16) 0.0046(15) -0.0012(13)
C27 0.0203(17) 0.0261(19) 0.039(2) -0.0023(19) 0.0044(18) -0.0058(14)
C28 0.0245(17) 0.0197(19) 0.040(3) -0.0014(18) 0.0059(19) -0.0031(14)
C29 0.0194(17) 0.0188(17) 0.029(2) -0.0002(16) 0.0046(16) 0.0024(13)
C30 0.0181(16) 0.0192(15) 0.0170(17) -0.0029(14) 0.0027(14) 0.0002(12)
C31 0.0175(15) 0.0189(16) 0.0206(18) -0.0037(14) 0.0020(14) 0.0009(12)
Ir' 0.01725(7) 0.01766(8) 0.01655(7) 0.00246(5) 0.00338(5) 0.00171(5)
Br1' 0.0271(3) 0.0371(3) 0.0857(5) 0.0033(3) 0.0121(3) 0.0071(2)
Br2' 0.0258(2) 0.0217(2) 0.0520(3) -0.0067(2) 0.0053(2) -0.00150(17)
O1' 0.0201(13) 0.0132(12) 0.0297(15) 0.0026(10) 0.0032(12) 0.0023(10)
N1' 0.0187(14) 0.0195(16) 0.0172(13) 0.0027(11) 0.0020(10) 0.0003(13)
N2' 0.0303(19) 0.0263(16) 0.0175(14) 0.0024(11) 0.0028(13) 0.0052(15)
N3' 0.0180(13) 0.0186(15) 0.0195(15) 0.0011(12) 0.0024(12) 0.0002(11)
C1' 0.0199(17) 0.021(2) 0.0240(17) 0.0018(15) 0.0019(13) -0.0003(15)
C2' 0.0256(18) 0.024(2) 0.0185(16) -0.0001(15) 0.0004(15) 0.0007(16)
C3' 0.033(2) 0.020(2) 0.0205(18) 0.0022(15) 0.0061(14) -0.0011(17)
C4' 0.0227(18) 0.020(2) 0.0223(17) 0.0002(15) 0.0081(14) -0.0001(16)
C5' 0.0204(16) 0.0168(18) 0.0200(15) 0.0012(14) 0.0051(12) 0.0000(14)
C6' 0.0203(15) 0.0126(17) 0.0229(16) 0.0023(14) 0.0037(13) 0.0022(14)
C7' 0.0201(17) 0.0173(19) 0.0289(18) 0.0007(16) 0.0071(14) 0.0004(15)
C8' 0.0184(18) 0.0159(19) 0.036(2) 0.0033(16) 0.0031(14) 0.0015(15)
C9' 0.0227(18) 0.019(2) 0.0291(19) 0.0032(16) -0.0037(16) -0.0008(16)
C10' 0.0237(17) 0.021(2) 0.0212(17) 0.0035(15) -0.0011(14) -0.0001(16)
C11' 0.0195(14) 0.0157(18) 0.0193(15) 0.0042(14) 0.0027(12) 0.0059(13)
C12' 0.067(4) 0.028(2) 0.0240(19) -0.0016(16) 0.007(2) 0.009(2)
C13' 0.120(6) 0.040(3) 0.024(2) -0.003(2) 0.014(3) 0.017(4)
C14' 0.124(7) 0.048(3) 0.022(2) 0.0053(19) 0.019(3) 0.017(4)
C15' 0.073(4) 0.036(2) 0.026(2) 0.0097(17) 0.017(3) 0.010(3)
C16' 0.035(2) 0.0270(18) 0.0210(16) 0.0056(14) 0.0077(18) 0.0060(18)
C17' 0.022(2) 0.0235(16) 0.0233(17) 0.0058(13) 0.0038(16) 0.0039(16)
C18' 0.026(2) 0.0275(19) 0.0278(19) 0.0097(15) 0.0040(17) 0.0038(17)
C19' 0.0165(19) 0.023(2) 0.040(2) 0.0058(15) 0.0053(17) 0.0067(16)
C20' 0.0172(19) 0.0252(19) 0.034(2) -0.0054(16) 0.0046(17) 0.0011(16)
C21' 0.021(2) 0.0241(18) 0.0259(19) -0.0016(14) 0.0058(16) -0.0002(16)
C22' 0.0120(16) 0.0217(15) 0.0213(16) 0.0031(12) 0.0051(14) 0.0029(13)
C23' 0.0238(17) 0.0202(19) 0.027(2) 0.0047(16) 0.0070(16) -0.0010(14)
C24' 0.0221(18) 0.028(2) 0.033(2) 0.0038(18) 0.0051(17) -0.0050(16)
C25' 0.0153(17) 0.031(2) 0.033(2) 0.0035(18) 0.0041(16) 0.0008(14)
C26' 0.0199(17) 0.0247(17) 0.028(2) 0.0050(16) 0.0053(16) 0.0021(13)
C27' 0.0190(17) 0.0260(19) 0.049(3) 0.005(2) 0.0073(19) 0.0074(14)
C28' 0.0264(17) 0.022(2) 0.047(3) 0.0045(19) 0.008(2) 0.0042(15)
C29' 0.0224(18) 0.0189(17) 0.032(2) 0.0011(16) 0.0040(17) 0.0004(13)
C30' 0.0210(16) 0.0195(16) 0.0180(18) 0.0027(14) 0.0020(14) 0.0013(12)
C31' 0.0181(15) 0.0202(16) 0.0183(18) 0.0055(14) 0.0031(14) 0.0030(12)
C1S 0.126(7) 0.068(7) 0.044(6) 0.002(5) 0.037(6) 0.013(5)
C2S 0.136(8) 0.057(7) 0.045(5) 0.006(5) 0.028(6) 0.014(4)
O1S 0.119(6) 0.081(6) 0.067(5) -0.014(4) 0.004(5) 0.011(4)
C3S 0.131(8) 0.172(18) 0.075(10) -0.039(11) -0.012(9) -0.031(8)
C4S 0.127(8) 0.28(3) 0.103(13) -0.088(16) 0.040(12) -0.011(13)
C8S 0.073(4) 0.136(11) 0.073(7) 0.029(7) 0.007(5) 0.001(5)
C7S 0.080(4) 0.070(6) 0.060(5) 0.032(5) 0.006(5) -0.006(3)
O2S 0.070(3) 0.045(3) 0.043(3) 0.003(2) 0.005(2) 0.009(2)
C6S 0.066(4) 0.066(5) 0.027(3) 0.001(3) -0.007(3) 0.015(3)
C5S 0.074(5) 0.095(7) 0.045(5) -0.010(4) -0.011(4) -0.011(5)

_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 2.008(4) . ?
Ir C11 2.010(4) . ?
Ir N2 2.036(3) . ?
Ir N1 2.044(3) . ?
Ir N3 2.139(3) . ?
Ir O1 2.160(3) . ?
Br1 C27 1.897(4) . ?
Br2 C29 1.892(4) . ?
O1 C30 1.297(5) . ?
N1 C1 1.350(5) . ?
N1 C5 1.358(5) . ?
N2 C12 1.348(6) . ?
N2 C16 1.365(6) . ?
N3 C23 1.320(5) . ?
N3 C31 1.375(5) . ?
C1 C2 1.383(6) . ?
C1 H1 0.9500 . ?
C2 C3 1.395(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.461(5) . ?
C6 C7 1.394(5) . ?
C6 C11 1.417(5) . ?
C7 C8 1.393(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.399(6) . ?
C10 H10 0.9500 . ?
C12 C13 1.379(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(9) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(9) . ?
C14 H14 0.9500 . ?
C15 C16 1.395(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.454(7) . ?
C17 C18 1.404(6) . ?
C17 C22 1.418(6) . ?
C18 C19 1.385(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(6) . ?
C21 H21 0.9500 . ?
C23 C24 1.397(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.362(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.415(6) . ?
C25 H25 0.9500 . ?
C26 C31 1.419(6) . ?
C26 C27 1.423(6) . ?
C27 C28 1.378(6) . ?
C28 C29 1.392(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.393(6) . ?
C30 C31 1.444(5) . ?
Ir' C22' 1.992(4) . ?
Ir' C11' 2.018(4) . ?
Ir' N2' 2.041(3) . ?
Ir' N1' 2.047(3) . ?
Ir' N3' 2.135(3) . ?
Ir' O1' 2.165(3) . ?
Br1' C27' 1.889(4) . ?
Br2' C29' 1.894(4) . ?
O1' C30' 1.289(5) . ?
N1' C1' 1.343(5) . ?
N1' C5' 1.364(5) . ?
N2' C12' 1.344(6) . ?
N2' C16' 1.358(6) . ?
N3' C23' 1.321(5) . ?
N3' C31' 1.376(5) . ?
C1' C2' 1.384(6) . ?
C1' H1' 0.9500 . ?
C2' C3' 1.397(6) . ?
C2' H2' 0.9500 . ?
C3' C4' 1.387(6) . ?
C3' H3' 0.9500 . ?
C4' C5' 1.396(5) . ?
C4' H4' 0.9500 . ?
C5' C6' 1.459(6) . ?
C6' C7' 1.400(6) . ?
C6' C11' 1.410(5) . ?
C7' C8' 1.394(6) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.382(6) . ?
C8' H8' 0.9500 . ?
C9' C10' 1.393(6) . ?
C9' H9' 0.9500 . ?
C10' C11' 1.397(6) . ?
C10' H10' 0.9500 . ?
C12' C13' 1.367(7) . ?
C12' H12' 0.9500 . ?
C13' C14' 1.389(9) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.373(8) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.394(6) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.458(6) . ?
C17' C18' 1.402(6) . ?
C17' C22' 1.424(6) . ?
C18' C19' 1.386(7) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.395(7) . ?
C19' H19' 0.9500 . ?
C20' C21' 1.396(6) . ?
C20' H20' 0.9500 . ?
C21' C22' 1.401(6) . ?
C21' H21' 0.9500 . ?
C23' C24' 1.391(6) . ?
C23' H23' 0.9500 . ?
C24' C25' 1.369(7) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.415(6) . ?
C25' H25' 0.9500 . ?
C26' C31' 1.408(6) . ?
C26' C27' 1.415(7) . ?
C27' C28' 1.385(7) . ?
C28' C29' 1.402(6) . ?
C28' H28' 0.9500 . ?
C29' C30' 1.391(6) . ?
C30' C31' 1.441(6) . ?
C1S C2S 1.406(16) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C2S O1S 1.422(15) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
O1S C3S 1.479(18) . ?
C3S C4S 1.42(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C8S C7S 1.438(14) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C7S O2S 1.405(10) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
O2S C6S 1.413(9) . ?
C6S C5S 1.459(12) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 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 C11 89.08(16) . . ?
C22 Ir N2 80.96(16) . . ?
C11 Ir N2 95.03(15) . . ?
C22 Ir N1 95.42(15) . . ?
C11 Ir N1 80.55(15) . . ?
N2 Ir N1 174.37(14) . . ?
C22 Ir N3 98.59(15) . . ?
C11 Ir N3 171.94(14) . . ?
N2 Ir N3 88.63(14) . . ?
N1 Ir N3 96.21(13) . . ?
C22 Ir O1 173.42(14) . . ?
C11 Ir O1 94.98(13) . . ?
N2 Ir O1 93.50(13) . . ?
N1 Ir O1 90.37(12) . . ?
N3 Ir O1 77.61(12) . . ?
C30 O1 Ir 113.1(2) . . ?
C1 N1 C5 119.4(3) . . ?
C1 N1 Ir 124.6(3) . . ?
C5 N1 Ir 115.9(3) . . ?
C12 N2 C16 119.6(4) . . ?
C12 N2 Ir 124.6(3) . . ?
C16 N2 Ir 115.7(3) . . ?
C23 N3 C31 119.6(4) . . ?
C23 N3 Ir 127.2(3) . . ?
C31 N3 Ir 113.2(3) . . ?
N1 C1 C2 122.1(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 119.0(4) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.9(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 120.7(4) . . ?
N1 C5 C6 114.1(3) . . ?
C4 C5 C6 125.2(4) . . ?
C7 C6 C11 121.4(4) . . ?
C7 C6 C5 123.2(4) . . ?
C11 C6 C5 115.3(3) . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 121.1(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C6 117.6(4) . . ?
C10 C11 Ir 128.3(3) . . ?
C6 C11 Ir 114.1(3) . . ?
N2 C12 C13 122.5(5) . . ?
N2 C12 H12 118.7 . . ?
C13 C12 H12 118.7 . . ?
C12 C13 C14 118.2(5) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 H13 120.9 . . ?
C15 C14 C13 119.3(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.7(5) . . ?
C14 C15 H15 119.7 . . ?
C16 C15 H15 119.7 . . ?
N2 C16 C15 119.6(5) . . ?
N2 C16 C17 114.0(4) . . ?
C15 C16 C17 126.4(5) . . ?
C18 C17 C22 120.6(4) . . ?
C18 C17 C16 123.6(4) . . ?
C22 C17 C16 115.7(4) . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 118.9(4) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
C19 C20 C21 121.5(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C22 120.9(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 117.6(4) . . ?
C21 C22 Ir 128.8(3) . . ?
C17 C22 Ir 113.6(3) . . ?
N3 C23 C24 122.4(4) . . ?
N3 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 119.8(4) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C31 117.6(4) . . ?
C25 C26 C27 125.5(4) . . ?
C31 C26 C27 116.9(4) . . ?
C28 C27 C26 120.9(4) . . ?
C28 C27 Br1 118.7(3) . . ?
C26 C27 Br1 120.3(3) . . ?
C27 C28 C29 120.5(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C30 123.3(4) . . ?
C28 C29 Br2 118.9(3) . . ?
C30 C29 Br2 117.8(3) . . ?
O1 C30 C29 124.9(4) . . ?
O1 C30 C31 120.0(4) . . ?
C29 C30 C31 115.1(4) . . ?
N3 C31 C26 120.9(4) . . ?
N3 C31 C30 115.8(3) . . ?
C26 C31 C30 123.3(4) . . ?
C22' Ir' C11' 88.74(15) . . ?
C22' Ir' N2' 80.56(16) . . ?
C11' Ir' N2' 96.11(15) . . ?
C22' Ir' N1' 96.90(15) . . ?
C11' Ir' N1' 80.52(15) . . ?
N2' Ir' N1' 175.86(14) . . ?
C22' Ir' N3' 98.77(14) . . ?
C11' Ir' N3' 171.93(14) . . ?
N2' Ir' N3' 88.09(14) . . ?
N1' Ir' N3' 95.55(13) . . ?
C22' Ir' O1' 171.95(13) . . ?
C11' Ir' O1' 95.46(13) . . ?
N2' Ir' O1' 92.14(13) . . ?
N1' Ir' O1' 90.58(12) . . ?
N3' Ir' O1' 77.45(12) . . ?
C30' O1' Ir' 112.6(3) . . ?
C1' N1' C5' 119.5(3) . . ?
C1' N1' Ir' 124.7(3) . . ?
C5' N1' Ir' 115.8(3) . . ?
C12' N2' C16' 119.9(4) . . ?
C12' N2' Ir' 124.4(3) . . ?
C16' N2' Ir' 115.7(3) . . ?
C23' N3' C31' 119.0(4) . . ?
C23' N3' Ir' 127.5(3) . . ?
C31' N3' Ir' 113.5(3) . . ?
N1' C1' C2' 122.6(4) . . ?
N1' C1' H1' 118.7 . . ?
C2' C1' H1' 118.7 . . ?
C1' C2' C3' 118.6(4) . . ?
C1' C2' H2' 120.7 . . ?
C3' C2' H2' 120.7 . . ?
C4' C3' C2' 119.1(4) . . ?
C4' C3' H3' 120.4 . . ?
C2' C3' H3' 120.4 . . ?
C3' C4' C5' 119.7(4) . . ?
C3' C4' H4' 120.2 . . ?
C5' C4' H4' 120.2 . . ?
N1' C5' C4' 120.5(4) . . ?
N1' C5' C6' 114.0(3) . . ?
C4' C5' C6' 125.5(4) . . ?
C7' C6' C11' 121.4(4) . . ?
C7' C6' C5' 122.8(4) . . ?
C11' C6' C5' 115.8(4) . . ?
C8' C7' C6' 119.4(4) . . ?
C8' C7' H7' 120.3 . . ?
C6' C7' H7' 120.3 . . ?
C9' C8' C7' 119.6(4) . . ?
C9' C8' H8' 120.2 . . ?
C7' C8' H8' 120.2 . . ?
C8' C9' C10' 121.2(4) . . ?
C8' C9' H9' 119.4 . . ?
C10' C9' H9' 119.4 . . ?
C9' C10' C11' 120.5(4) . . ?
C9' C10' H10' 119.7 . . ?
C11' C10' H10' 119.7 . . ?
C10' C11' C6' 117.9(4) . . ?
C10' C11' Ir' 128.2(3) . . ?
C6' C11' Ir' 113.9(3) . . ?
N2' C12' C13' 121.9(5) . . ?
N2' C12' H12' 119.1 . . ?
C13' C12' H12' 119.1 . . ?
C12' C13' C14' 119.4(5) . . ?
C12' C13' H13' 120.3 . . ?
C14' C13' H13' 120.3 . . ?
C15' C14' C13' 118.9(5) . . ?
C15' C14' H14' 120.6 . . ?
C13' C14' H14' 120.6 . . ?
C14' C15' C16' 120.1(5) . . ?
C14' C15' H15' 120.0 . . ?
C16' C15' H15' 120.0 . . ?
N2' C16' C15' 119.9(4) . . ?
N2' C16' C17' 114.5(4) . . ?
C15' C16' C17' 125.6(4) . . ?
C18' C17' C22' 122.1(4) . . ?
C18' C17' C16' 123.5(4) . . ?
C22' C17' C16' 114.3(4) . . ?
C19' C18' C17' 120.0(4) . . ?
C19' C18' H18' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C18' C19' C20' 119.2(4) . . ?
C18' C19' H19' 120.4 . . ?
C20' C19' H19' 120.4 . . ?
C19' C20' C21' 120.7(4) . . ?
C19' C20' H20' 119.6 . . ?
C21' C20' H20' 119.6 . . ?
C20' C21' C22' 122.1(4) . . ?
C20' C21' H21' 119.0 . . ?
C22' C21' H21' 119.0 . . ?
C21' C22' C17' 115.9(4) . . ?
C21' C22' Ir' 129.2(3) . . ?
C17' C22' Ir' 114.9(3) . . ?
N3' C23' C24' 123.1(4) . . ?
N3' C23' H23' 118.5 . . ?
C24' C23' H23' 118.5 . . ?
C25' C24' C23' 119.2(4) . . ?
C25' C24' H24' 120.4 . . ?
C23' C24' H24' 120.4 . . ?
C24' C25' C26' 119.7(4) . . ?
C24' C25' H25' 120.2 . . ?
C26' C25' H25' 120.2 . . ?
C31' C26' C27' 117.1(4) . . ?
C31' C26' C25' 117.7(4) . . ?
C27' C26' C25' 125.1(4) . . ?
C28' C27' C26' 121.0(4) . . ?
C28' C27' Br1' 118.3(4) . . ?
C26' C27' Br1' 120.5(4) . . ?
C27' C28' C29' 120.1(4) . . ?
C27' C28' H28' 119.9 . . ?
C29' C28' H28' 119.9 . . ?
C30' C29' C28' 122.9(4) . . ?
C30' C29' Br2' 117.8(3) . . ?
C28' C29' Br2' 119.3(3) . . ?
O1' C30' C29' 123.8(4) . . ?
O1' C30' C31' 120.9(4) . . ?
C29' C30' C31' 115.2(4) . . ?
N3' C31' C26' 121.3(4) . . ?
N3' C31' C30' 115.1(3) . . ?
C26' C31' C30' 123.7(4) . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C1S C2S O1S 110.7(10) . . ?
C1S C2S H2SA 109.5 . . ?
O1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
O1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 108.1 . . ?
C2S O1S C3S 116.9(12) . . ?
C4S C3S O1S 108.7(17) . . ?
C4S C3S H3SA 109.9 . . ?
O1S C3S H3SA 109.9 . . ?
C4S C3S H3SB 109.9 . . ?
O1S C3S H3SB 109.9 . . ?
H3SA C3S H3SB 108.3 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
O2S C7S C8S 109.9(9) . . ?
O2S C7S H7SA 109.7 . . ?
C8S C7S H7SA 109.7 . . ?
O2S C7S H7SB 109.7 . . ?
C8S C7S H7SB 109.7 . . ?
H7SA C7S H7SB 108.2 . . ?
C7S O2S C6S 114.3(7) . . ?
O2S C6S C5S 108.1(7) . . ?
O2S C6S H6SA 110.1 . . ?
C5S C6S H6SA 110.1 . . ?
O2S C6S H6SB 110.1 . . ?
C5S C6S H6SB 110.1 . . ?
H6SA C6S H6SB 108.4 . . ?
C6S C5S H5SA 109.5 . . ?
C6S C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C6S C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 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
C11 Ir O1 C30 179.1(3) . . . . ?
N2 Ir O1 C30 83.8(3) . . . . ?
N1 Ir O1 C30 -100.3(3) . . . . ?
N3 Ir O1 C30 -4.0(3) . . . . ?
C22 Ir N1 C1 -89.6(3) . . . . ?
C11 Ir N1 C1 -177.8(3) . . . . ?
N3 Ir N1 C1 9.7(3) . . . . ?
O1 Ir N1 C1 87.2(3) . . . . ?
C22 Ir N1 C5 89.7(3) . . . . ?
C11 Ir N1 C5 1.5(3) . . . . ?
N3 Ir N1 C5 -171.0(3) . . . . ?
O1 Ir N1 C5 -93.5(3) . . . . ?
C22 Ir N2 C12 -178.3(4) . . . . ?
C11 Ir N2 C12 -90.0(4) . . . . ?
N3 Ir N2 C12 82.8(4) . . . . ?
O1 Ir N2 C12 5.3(4) . . . . ?
C22 Ir N2 C16 0.5(3) . . . . ?
C11 Ir N2 C16 88.7(3) . . . . ?
N3 Ir N2 C16 -98.5(3) . . . . ?
O1 Ir N2 C16 -176.0(3) . . . . ?
C22 Ir N3 C23 8.2(4) . . . . ?
N2 Ir N3 C23 88.9(4) . . . . ?
N1 Ir N3 C23 -88.2(3) . . . . ?
O1 Ir N3 C23 -177.2(4) . . . . ?
C22 Ir N3 C31 -170.2(3) . . . . ?
N2 Ir N3 C31 -89.6(3) . . . . ?
N1 Ir N3 C31 93.3(3) . . . . ?
O1 Ir N3 C31 4.3(3) . . . . ?
C5 N1 C1 C2 0.9(6) . . . . ?
Ir N1 C1 C2 -179.8(3) . . . . ?
N1 C1 C2 C3 0.7(6) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C1 N1 C5 C4 -1.4(6) . . . . ?
Ir N1 C5 C4 179.2(3) . . . . ?
C1 N1 C5 C6 178.3(4) . . . . ?
Ir N1 C5 C6 -1.0(4) . . . . ?
C3 C4 C5 N1 0.4(6) . . . . ?
C3 C4 C5 C6 -179.3(4) . . . . ?
N1 C5 C6 C7 177.6(4) . . . . ?
C4 C5 C6 C7 -2.7(6) . . . . ?
N1 C5 C6 C11 -0.5(5) . . . . ?
C4 C5 C6 C11 179.3(4) . . . . ?
C11 C6 C7 C8 -1.7(6) . . . . ?
C5 C6 C7 C8 -179.6(4) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C7 C8 C9 C10 1.5(6) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C6 -1.4(6) . . . . ?
C9 C10 C11 Ir 177.4(3) . . . . ?
C7 C6 C11 C10 2.6(6) . . . . ?
C5 C6 C11 C10 -179.3(4) . . . . ?
C7 C6 C11 Ir -176.4(3) . . . . ?
C5 C6 C11 Ir 1.7(4) . . . . ?
C22 Ir C11 C10 83.8(4) . . . . ?
N2 Ir C11 C10 3.0(4) . . . . ?
N1 Ir C11 C10 179.5(4) . . . . ?
O1 Ir C11 C10 -91.0(4) . . . . ?
C22 Ir C11 C6 -97.4(3) . . . . ?
N2 Ir C11 C6 -178.2(3) . . . . ?
N1 Ir C11 C6 -1.7(3) . . . . ?
O1 Ir C11 C6 87.8(3) . . . . ?
C16 N2 C12 C13 0.3(8) . . . . ?
Ir N2 C12 C13 179.0(5) . . . . ?
N2 C12 C13 C14 0.2(10) . . . . ?
C12 C13 C14 C15 -0.3(11) . . . . ?
C13 C14 C15 C16 0.0(11) . . . . ?
C12 N2 C16 C15 -0.6(7) . . . . ?
Ir N2 C16 C15 -179.4(4) . . . . ?
C12 N2 C16 C17 178.2(4) . . . . ?
Ir N2 C16 C17 -0.6(5) . . . . ?
C14 C15 C16 N2 0.5(9) . . . . ?
C14 C15 C16 C17 -178.2(6) . . . . ?
N2 C16 C17 C18 -179.1(4) . . . . ?
C15 C16 C17 C18 -0.4(8) . . . . ?
N2 C16 C17 C22 0.5(6) . . . . ?
C15 C16 C17 C22 179.2(5) . . . . ?
C22 C17 C18 C19 0.9(7) . . . . ?
C16 C17 C18 C19 -179.5(4) . . . . ?
C17 C18 C19 C20 -1.1(7) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C19 C20 C21 C22 0.6(7) . . . . ?
C20 C21 C22 C17 -0.8(6) . . . . ?
C20 C21 C22 Ir 179.9(3) . . . . ?
C18 C17 C22 C21 0.1(6) . . . . ?
C16 C17 C22 C21 -179.6(4) . . . . ?
C18 C17 C22 Ir 179.5(3) . . . . ?
C16 C17 C22 Ir -0.1(5) . . . . ?
C11 Ir C22 C21 83.9(4) . . . . ?
N2 Ir C22 C21 179.2(4) . . . . ?
N1 Ir C22 C21 3.5(4) . . . . ?
N3 Ir C22 C21 -93.6(4) . . . . ?
C11 Ir C22 C17 -95.4(3) . . . . ?
N2 Ir C22 C17 -0.2(3) . . . . ?
N1 Ir C22 C17 -175.8(3) . . . . ?
N3 Ir C22 C17 87.1(3) . . . . ?
C31 N3 C23 C24 0.6(6) . . . . ?
Ir N3 C23 C24 -177.8(3) . . . . ?
N3 C23 C24 C25 0.5(7) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
C24 C25 C26 C31 -0.1(7) . . . . ?
C24 C25 C26 C27 -177.5(5) . . . . ?
C25 C26 C27 C28 178.0(5) . . . . ?
C31 C26 C27 C28 0.5(7) . . . . ?
C25 C26 C27 Br1 0.9(7) . . . . ?
C31 C26 C27 Br1 -176.5(3) . . . . ?
C26 C27 C28 C29 -1.0(7) . . . . ?
Br1 C27 C28 C29 176.1(4) . . . . ?
C27 C28 C29 C30 0.7(7) . . . . ?
C27 C28 C29 Br2 -178.6(4) . . . . ?
Ir O1 C30 C29 -177.1(3) . . . . ?
Ir O1 C30 C31 3.2(4) . . . . ?
C28 C29 C30 O1 -179.7(4) . . . . ?
Br2 C29 C30 O1 -0.3(6) . . . . ?
C28 C29 C30 C31 0.0(6) . . . . ?
Br2 C29 C30 C31 179.3(3) . . . . ?
C23 N3 C31 C26 -1.4(6) . . . . ?
Ir N3 C31 C26 177.2(3) . . . . ?
C23 N3 C31 C30 177.3(4) . . . . ?
Ir N3 C31 C30 -4.1(4) . . . . ?
C25 C26 C31 N3 1.1(6) . . . . ?
C27 C26 C31 N3 178.8(4) . . . . ?
C25 C26 C31 C30 -177.5(4) . . . . ?
C27 C26 C31 C30 0.2(6) . . . . ?
O1 C30 C31 N3 0.6(5) . . . . ?
C29 C30 C31 N3 -179.1(4) . . . . ?
O1 C30 C31 C26 179.2(4) . . . . ?
C29 C30 C31 C26 -0.4(6) . . . . ?
C11' Ir' O1' C30' -178.4(3) . . . . ?
N2' Ir' O1' C30' -82.1(3) . . . . ?
N1' Ir' O1' C30' 101.0(3) . . . . ?
N3' Ir' O1' C30' 5.5(3) . . . . ?
C22' Ir' N1' C1' 93.3(3) . . . . ?
C11' Ir' N1' C1' -179.2(4) . . . . ?
N3' Ir' N1' C1' -6.3(3) . . . . ?
O1' Ir' N1' C1' -83.8(3) . . . . ?
C22' Ir' N1' C5' -88.7(3) . . . . ?
C11' Ir' N1' C5' -1.1(3) . . . . ?
N3' Ir' N1' C5' 171.8(3) . . . . ?
O1' Ir' N1' C5' 94.3(3) . . . . ?
C22' Ir' N2' C12' 179.5(4) . . . . ?
C11' Ir' N2' C12' 91.8(4) . . . . ?
N3' Ir' N2' C12' -81.3(4) . . . . ?
O1' Ir' N2' C12' -3.9(4) . . . . ?
C22' Ir' N2' C16' -1.8(3) . . . . ?
C11' Ir' N2' C16' -89.5(3) . . . . ?
N3' Ir' N2' C16' 97.4(3) . . . . ?
O1' Ir' N2' C16' 174.8(3) . . . . ?
C22' Ir' N3' C23' -11.8(4) . . . . ?
N2' Ir' N3' C23' -92.0(4) . . . . ?
N1' Ir' N3' C23' 86.1(4) . . . . ?
O1' Ir' N3' C23' 175.4(4) . . . . ?
C22' Ir' N3' C31' 167.4(3) . . . . ?
N2' Ir' N3' C31' 87.3(3) . . . . ?
N1' Ir' N3' C31' -94.7(3) . . . . ?
O1' Ir' N3' C31' -5.3(3) . . . . ?
C5' N1' C1' C2' -0.5(6) . . . . ?
Ir' N1' C1' C2' 177.5(3) . . . . ?
N1' C1' C2' C3' -0.3(6) . . . . ?
C1' C2' C3' C4' 0.6(6) . . . . ?
C2' C3' C4' C5' -0.2(6) . . . . ?
C1' N1' C5' C4' 0.9(6) . . . . ?
Ir' N1' C5' C4' -177.3(3) . . . . ?
C1' N1' C5' C6' 179.4(4) . . . . ?
Ir' N1' C5' C6' 1.2(4) . . . . ?
C3' C4' C5' N1' -0.6(6) . . . . ?
C3' C4' C5' C6' -178.9(4) . . . . ?
N1' C5' C6' C7' -178.6(4) . . . . ?
C4' C5' C6' C7' -0.2(6) . . . . ?
N1' C5' C6' C11' -0.6(5) . . . . ?
C4' C5' C6' C11' 177.8(4) . . . . ?
C11' C6' C7' C8' -0.2(6) . . . . ?
C5' C6' C7' C8' 177.7(4) . . . . ?
C6' C7' C8' C9' 0.4(6) . . . . ?
C7' C8' C9' C10' 0.0(6) . . . . ?
C8' C9' C10' C11' -0.6(6) . . . . ?
C9' C10' C11' C6' 0.7(6) . . . . ?
C9' C10' C11' Ir' -177.0(3) . . . . ?
C7' C6' C11' C10' -0.3(6) . . . . ?
C5' C6' C11' C10' -178.4(4) . . . . ?
C7' C6' C11' Ir' 177.7(3) . . . . ?
C5' C6' C11' Ir' -0.3(4) . . . . ?
C22' Ir' C11' C10' -84.2(4) . . . . ?
N2' Ir' C11' C10' -3.8(4) . . . . ?
N1' Ir' C11' C10' 178.6(4) . . . . ?
O1' Ir' C11' C10' 88.9(4) . . . . ?
C22' Ir' C11' C6' 98.0(3) . . . . ?
N2' Ir' C11' C6' 178.3(3) . . . . ?
N1' Ir' C11' C6' 0.8(3) . . . . ?
O1' Ir' C11' C6' -88.9(3) . . . . ?
C16' N2' C12' C13' 0.1(9) . . . . ?
Ir' N2' C12' C13' 178.8(5) . . . . ?
N2' C12' C13' C14' -0.5(11) . . . . ?
C12' C13' C14' C15' 0.1(12) . . . . ?
C13' C14' C15' C16' 0.6(11) . . . . ?
C12' N2' C16' C15' 0.6(7) . . . . ?
Ir' N2' C16' C15' -178.2(4) . . . . ?
C12' N2' C16' C17' -179.1(5) . . . . ?
Ir' N2' C16' C17' 2.1(5) . . . . ?
C14' C15' C16' N2' -1.0(9) . . . . ?
C14' C15' C16' C17' 178.7(6) . . . . ?
N2' C16' C17' C18' 178.0(4) . . . . ?
C15' C16' C17' C18' -1.7(8) . . . . ?
N2' C16' C17' C22' -1.2(6) . . . . ?
C15' C16' C17' C22' 179.1(5) . . . . ?
C22' C17' C18' C19' -1.1(7) . . . . ?
C16' C17' C18' C19' 179.8(4) . . . . ?
C17' C18' C19' C20' 0.7(7) . . . . ?
C18' C19' C20' C21' 0.0(6) . . . . ?
C19' C20' C21' C22' -0.4(6) . . . . ?
C20' C21' C22' C17' 0.0(6) . . . . ?
C20' C21' C22' Ir' -179.7(3) . . . . ?
C18' C17' C22' C21' 0.7(6) . . . . ?
C16' C17' C22' C21' 179.9(4) . . . . ?
C18' C17' C22' Ir' -179.5(3) . . . . ?
C16' C17' C22' Ir' -0.3(5) . . . . ?
C11' Ir' C22' C21' -82.7(4) . . . . ?
N2' Ir' C22' C21' -179.2(4) . . . . ?
N1' Ir' C22' C21' -2.5(4) . . . . ?
N3' Ir' C22' C21' 94.3(4) . . . . ?
C11' Ir' C22' C17' 97.5(3) . . . . ?
N2' Ir' C22' C17' 1.1(3) . . . . ?
N1' Ir' C22' C17' 177.8(3) . . . . ?
N3' Ir' C22' C17' -85.5(3) . . . . ?
C31' N3' C23' C24' -1.3(6) . . . . ?
Ir' N3' C23' C24' 177.9(3) . . . . ?
N3' C23' C24' C25' -0.7(7) . . . . ?
C23' C24' C25' C26' 1.2(7) . . . . ?
C24' C25' C26' C31' 0.3(7) . . . . ?
C24' C25' C26' C27' 177.9(5) . . . . ?
C31' C26' C27' C28' 0.0(7) . . . . ?
C25' C26' C27' C28' -177.6(5) . . . . ?
C31' C26' C27' Br1' 174.6(3) . . . . ?
C25' C26' C27' Br1' -3.0(7) . . . . ?
C26' C27' C28' C29' 0.2(8) . . . . ?
Br1' C27' C28' C29' -174.5(4) . . . . ?
C27' C28' C29' C30' 0.8(8) . . . . ?
C27' C28' C29' Br2' 179.8(4) . . . . ?
Ir' O1' C30' C29' 174.3(3) . . . . ?
Ir' O1' C30' C31' -5.0(5) . . . . ?
C28' C29' C30' O1' 178.8(4) . . . . ?
Br2' C29' C30' O1' -0.2(6) . . . . ?
C28' C29' C30' C31' -1.9(6) . . . . ?
Br2' C29' C30' C31' 179.1(3) . . . . ?
C23' N3' C31' C26' 2.8(6) . . . . ?
Ir' N3' C31' C26' -176.5(3) . . . . ?
C23' N3' C31' C30' -176.1(4) . . . . ?
Ir' N3' C31' C30' 4.6(4) . . . . ?
C27' C26' C31' N3' 179.9(4) . . . . ?
C25' C26' C31' N3' -2.3(6) . . . . ?
C27' C26' C31' C30' -1.3(6) . . . . ?
C25' C26' C31' C30' 176.5(4) . . . . ?
O1' C30' C31' N3' 0.4(6) . . . . ?
C29' C30' C31' N3' -179.0(4) . . . . ?
O1' C30' C31' C26' -178.5(4) . . . . ?
C29' C30' C31' C26' 2.2(6) . . . . ?
C1S C2S O1S C3S 176.9(10) . . . . ?
C2S O1S C3S C4S -175.3(12) . . . . ?
C8S C7S O2S C6S 174.8(7) . . . . ?
C7S O2S C6S C5S 179.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        30.03
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         2.197
_refine_diff_density_min         -3.273
_refine_diff_density_rms         0.158

#===END

#===============================================================================

# 1166 LP5 Ir(PhPy)2(5,7-Ph2-Ox), compound 4

data_1166
_database_code_depnum_ccdc_archive 'CCDC 616860'
# start Validation Reply Form
_vrf_PLAT220_1166                
;
PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.15 Ratio
RESPONSE: Both terminal phenyl rings show larger displacement
parameters for outer carbon atoms.
;
_vrf_PLAT432_1166                
;
PROBLEM: Short Inter X...Y Contact C2 .. C6 .. 3.17 Ang.
RESPONSE: pi-pi-stacking distance between the rings N1 to C5
and C6 to C11 of two neighbouring Ir complexes.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
bis(\k^2^(C^2^,N)-2-phenylpyridine)(\k^2^(N,O)-5,7-diphenyl-8-
quinolinolate)iridium(III)
;
_chemical_name_common            
;
bis(kappa$2!(C$2!,N)-2-phenylpyridine)(kappa$2!(N,O)-5,7-
diphenyl-8-quinolinolate)iridium(iii)
;
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H30 Ir N3 O'
_chemical_formula_sum            'C43 H30 Ir N3 O'
_chemical_formula_weight         796.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/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                   16.8813(10)
_cell_length_b                   9.6871(6)
_cell_length_c                   20.1273(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.117(1)
_cell_angle_gamma                90.00
_cell_volume                     3177.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9686
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      29.81

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1576
_exptl_absorpt_coefficient_mu    4.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_process_details   'program SADABS, V2.10'

_exptl_special_details           
;
Bruker Smart APEX CCD 3-axis diffractometer, full sphere
data collection with 5 x 600 frames of 0.3deg and 15sec per
frame.
;

_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_standards_decay_%        0
_diffrn_reflns_number            57002
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         30.00
_reflns_number_total             9260
_reflns_number_gt                7988
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_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^)+(0.0221P)^2^+2.2269P] 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         9260
_refine_ls_number_parameters     433
_refine_ls_number_restraints     152
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0223
_refine_ls_wR_factor_ref         0.0514
_refine_ls_wR_factor_gt          0.0485
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.003
_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 0.277371(5) 0.537553(9) 0.088688(4) 0.02149(3) Uani 1 1 d U . .
O O 0.38434(10) 0.53945(16) 0.17475(8) 0.0250(3) Uani 1 1 d U . .
N1 N 0.21187(11) 0.6019(2) 0.15528(9) 0.0262(4) Uani 1 1 d U . .
N2 N 0.33574(12) 0.4560(2) 0.02180(10) 0.0262(4) Uani 1 1 d U . .
N3 N 0.33471(11) 0.72986(19) 0.07638(9) 0.0237(3) Uani 1 1 d U . .
C1 C 0.20678(15) 0.7319(3) 0.17592(13) 0.0322(5) Uani 1 1 d U . .
H1 H 0.2315 0.8029 0.1557 0.039 Uiso 1 1 calc R . .
C2 C 0.16704(16) 0.7674(3) 0.22541(14) 0.0392(6) Uani 1 1 d U . .
H2 H 0.1629 0.8612 0.2379 0.047 Uiso 1 1 calc R . .
C3 C 0.13378(16) 0.6641(3) 0.25611(14) 0.0428(6) Uani 1 1 d U . .
H3 H 0.1085 0.6853 0.2918 0.051 Uiso 1 1 calc R . .
C4 C 0.13710(16) 0.5297(3) 0.23508(13) 0.0377(5) Uani 1 1 d U . .
H4 H 0.1137 0.4580 0.2560 0.045 Uiso 1 1 calc R . .
C5 C 0.17486(14) 0.4988(3) 0.18292(12) 0.0287(4) Uani 1 1 d U . .
C6 C 0.18091(14) 0.3622(3) 0.15402(12) 0.0289(4) Uani 1 1 d U . .
C7 C 0.14029(15) 0.2457(3) 0.16950(14) 0.0371(5) Uani 1 1 d U . .
H7 H 0.1069 0.2529 0.2007 0.045 Uiso 1 1 calc R . .
C8 C 0.14853(17) 0.1210(3) 0.13969(16) 0.0437(6) Uani 1 1 d U . .
H8 H 0.1205 0.0419 0.1499 0.052 Uiso 1 1 calc R . .
C9 C 0.19792(17) 0.1108(3) 0.09464(15) 0.0410(6) Uani 1 1 d U . .
H9 H 0.2047 0.0239 0.0750 0.049 Uiso 1 1 calc R . .
C10 C 0.23759(16) 0.2264(3) 0.07796(13) 0.0340(5) Uani 1 1 d U . .
H10 H 0.2702 0.2177 0.0462 0.041 Uiso 1 1 calc R . .
C11 C 0.23030(14) 0.3555(2) 0.10714(11) 0.0262(4) Uani 1 1 d U . .
C12 C 0.41273(15) 0.4062(3) 0.04006(14) 0.0333(5) Uani 1 1 d U . .
H12 H 0.4426 0.4096 0.0871 0.040 Uiso 1 1 calc R . .
C13 C 0.44965(18) 0.3505(3) -0.00712(16) 0.0429(6) Uani 1 1 d U . .
H13 H 0.5037 0.3141 0.0070 0.052 Uiso 1 1 calc R . .
C14 C 0.4064(2) 0.3487(3) -0.07546(16) 0.0488(7) Uani 1 1 d U . .
H14 H 0.4313 0.3135 -0.1092 0.059 Uiso 1 1 calc R . .
C15 C 0.32726(19) 0.3977(3) -0.09472(15) 0.0436(6) Uani 1 1 d U . .
H15 H 0.2974 0.3965 -0.1418 0.052 Uiso 1 1 calc R . .
C16 C 0.29098(16) 0.4491(2) -0.04518(12) 0.0299(4) Uani 1 1 d U . .
C17 C 0.20652(16) 0.4964(2) -0.05656(12) 0.0295(4) Uani 1 1 d U . .
C18 C 0.14814(19) 0.4883(3) -0.11983(14) 0.0402(6) Uani 1 1 d U . .
H18 H 0.1634 0.4574 -0.1595 0.048 Uiso 1 1 calc R . .
C19 C 0.06843(19) 0.5255(3) -0.12431(15) 0.0474(7) Uani 1 1 d U . .
H19 H 0.0282 0.5190 -0.1671 0.057 Uiso 1 1 calc R . .
C20 C 0.04655(17) 0.5725(3) -0.06653(16) 0.0444(6) Uani 1 1 d U . .
H20 H -0.0088 0.5974 -0.0700 0.053 Uiso 1 1 calc R . .
C21 C 0.10436(15) 0.5837(3) -0.00372(14) 0.0369(5) Uani 1 1 d U . .
H21 H 0.0886 0.6190 0.0350 0.044 Uiso 1 1 calc R . .
C22 C 0.18596(14) 0.5433(2) 0.00338(12) 0.0266(4) Uani 1 1 d U . .
C23 C 0.31112(14) 0.8157(3) 0.02375(12) 0.0299(5) Uani 1 1 d U . .
H23 H 0.2607 0.7989 -0.0095 0.036 Uiso 1 1 calc R . .
C24 C 0.35833(16) 0.9309(3) 0.01550(14) 0.0348(5) Uani 1 1 d U . .
H24 H 0.3411 0.9886 -0.0238 0.042 Uiso 1 1 calc R . .
C25 C 0.42927(15) 0.9589(3) 0.06459(13) 0.0315(5) Uani 1 1 d U . .
H25 H 0.4610 1.0374 0.0596 0.038 Uiso 1 1 calc R . .
C26 C 0.45619(13) 0.8717(2) 0.12319(11) 0.0246(4) Uani 1 1 d U . .
C27 C 0.53027(13) 0.8892(2) 0.17610(12) 0.0258(4) Uani 1 1 d U . .
C28 C 0.55036(13) 0.7888(2) 0.22650(11) 0.0260(4) Uani 1 1 d U . .
H28 H 0.5993 0.8016 0.2621 0.031 Uiso 1 1 calc R . .
C29 C 0.50413(13) 0.6691(2) 0.22936(11) 0.0239(4) Uani 1 1 d U . .
C30 C 0.43043(13) 0.6481(2) 0.17726(11) 0.0217(4) Uani 1 1 d U . .
C31 C 0.40670(12) 0.7537(2) 0.12546(11) 0.0218(4) Uani 1 1 d U . .
C32 C 0.59006(15) 1.0022(3) 0.17498(13) 0.0300(5) Uani 1 1 d U . .
C33 C 0.56736(17) 1.1400(3) 0.16515(16) 0.0417(6) Uani 1 1 d U . .
H33 H 0.5116 1.1651 0.1594 0.050 Uiso 1 1 calc R . .
C34 C 0.6250(2) 1.2421(3) 0.16362(18) 0.0548(8) Uani 1 1 d U . .
H34 H 0.6082 1.3357 0.1567 0.066 Uiso 1 1 calc R . .
C35 C 0.70613(19) 1.2077(4) 0.17210(17) 0.0534(8) Uani 1 1 d U . .
H35 H 0.7452 1.2772 0.1701 0.064 Uiso 1 1 calc R . .
C36 C 0.73059(18) 1.0716(4) 0.18356(16) 0.0476(7) Uani 1 1 d U . .
H36 H 0.7867 1.0476 0.1906 0.057 Uiso 1 1 calc R . .
C37 C 0.67270(15) 0.9698(3) 0.18478(14) 0.0376(6) Uani 1 1 d U . .
H37 H 0.6899 0.8764 0.1924 0.045 Uiso 1 1 calc R . .
C38 C 0.53326(14) 0.5686(3) 0.28592(12) 0.0280(4) Uani 1 1 d U . .
C39 C 0.56908(16) 0.6131(3) 0.35276(13) 0.0365(5) Uani 1 1 d U . .
H39 H 0.5748 0.7092 0.3621 0.044 Uiso 1 1 calc R . .
C40 C 0.5966(2) 0.5193(3) 0.40610(16) 0.0497(7) Uani 1 1 d U . .
H40 H 0.6199 0.5520 0.4515 0.060 Uiso 1 1 calc R . .
C41 C 0.5905(2) 0.3804(4) 0.39367(18) 0.0629(9) Uani 1 1 d U . .
H41 H 0.6107 0.3161 0.4298 0.075 Uiso 1 1 calc R . .
C42 C 0.5545(2) 0.3356(3) 0.32795(19) 0.0687(11) Uani 1 1 d U . .
H42 H 0.5492 0.2393 0.3189 0.082 Uiso 1 1 calc R . .
C43 C 0.5258(2) 0.4279(3) 0.27488(17) 0.0477(7) Uani 1 1 d U . .
H43 H 0.5004 0.3942 0.2301 0.057 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ir 0.02127(4) 0.02174(4) 0.02144(4) 0.00085(3) 0.00552(3) -0.00271(3)
O 0.0253(7) 0.0237(8) 0.0248(7) 0.0017(6) 0.0043(6) -0.0034(6)
N1 0.0235(8) 0.0312(9) 0.0240(8) -0.0004(8) 0.0064(7) -0.0001(7)
N2 0.0300(9) 0.0233(9) 0.0272(8) -0.0014(7) 0.0110(7) -0.0042(7)
N3 0.0235(8) 0.0215(8) 0.0264(9) 0.0017(7) 0.0069(7) -0.0003(6)
C1 0.0298(11) 0.0332(12) 0.0330(12) -0.0042(10) 0.0071(9) -0.0016(10)
C2 0.0361(13) 0.0433(14) 0.0378(14) -0.0100(11) 0.0089(10) 0.0060(11)
C3 0.0353(13) 0.0626(17) 0.0326(13) -0.0059(12) 0.0123(10) 0.0046(12)
C4 0.0316(12) 0.0518(14) 0.0322(12) 0.0059(11) 0.0127(10) -0.0002(12)
C5 0.0215(10) 0.0370(11) 0.0275(11) 0.0056(9) 0.0064(8) -0.0003(8)
C6 0.0236(10) 0.0334(11) 0.0287(11) 0.0079(9) 0.0051(8) -0.0010(9)
C7 0.0300(12) 0.0405(13) 0.0424(14) 0.0128(11) 0.0125(10) -0.0054(10)
C8 0.0421(14) 0.0322(12) 0.0553(17) 0.0119(12) 0.0102(12) -0.0106(12)
C9 0.0472(15) 0.0268(12) 0.0461(15) 0.0010(11) 0.0068(11) -0.0080(11)
C10 0.0398(13) 0.0275(11) 0.0339(12) 0.0010(10) 0.0084(10) -0.0054(10)
C11 0.0267(10) 0.0257(10) 0.0239(10) 0.0045(8) 0.0026(8) -0.0040(8)
C12 0.0327(11) 0.0316(13) 0.0374(12) -0.0041(10) 0.0125(9) 0.0009(10)
C13 0.0407(13) 0.0391(16) 0.0546(15) -0.0098(13) 0.0224(11) 0.0024(11)
C14 0.0612(17) 0.0459(18) 0.0473(14) -0.0135(14) 0.0284(13) 0.0020(14)
C15 0.0597(15) 0.0408(16) 0.0339(12) -0.0083(12) 0.0186(11) -0.0006(13)
C16 0.0406(11) 0.0232(11) 0.0270(10) -0.0018(9) 0.0109(8) -0.0075(9)
C17 0.0377(11) 0.0239(11) 0.0252(10) 0.0007(8) 0.0048(8) -0.0081(9)
C18 0.0513(14) 0.0349(14) 0.0287(11) 0.0023(10) 0.0002(10) -0.0089(11)
C19 0.0451(14) 0.0473(18) 0.0372(13) 0.0089(12) -0.0117(11) -0.0125(13)
C20 0.0297(12) 0.0504(18) 0.0471(15) 0.0163(13) -0.0009(10) -0.0057(11)
C21 0.0268(11) 0.0439(15) 0.0378(12) 0.0093(11) 0.0046(9) -0.0012(10)
C22 0.0267(9) 0.0255(11) 0.0258(9) 0.0034(8) 0.0036(7) -0.0065(8)
C23 0.0294(11) 0.0272(11) 0.0301(11) 0.0057(9) 0.0027(9) -0.0009(9)
C24 0.0390(13) 0.0300(13) 0.0330(12) 0.0103(10) 0.0053(10) -0.0018(10)
C25 0.0343(11) 0.0242(11) 0.0362(12) 0.0055(9) 0.0093(9) -0.0038(9)
C26 0.0247(9) 0.0226(10) 0.0284(10) -0.0002(8) 0.0103(7) -0.0016(8)
C27 0.0260(10) 0.0251(10) 0.0279(10) -0.0037(8) 0.0100(8) -0.0050(8)
C28 0.0236(10) 0.0295(11) 0.0256(10) -0.0043(8) 0.0077(8) -0.0028(8)
C29 0.0233(9) 0.0250(10) 0.0241(9) -0.0013(8) 0.0075(7) 0.0001(8)
C30 0.0227(9) 0.0219(10) 0.0218(9) -0.0017(7) 0.0080(7) -0.0010(7)
C31 0.0221(9) 0.0219(10) 0.0224(9) -0.0011(7) 0.0079(7) -0.0006(7)
C32 0.0306(10) 0.0292(11) 0.0311(12) -0.0040(9) 0.0093(9) -0.0085(9)
C33 0.0381(13) 0.0301(12) 0.0578(17) -0.0029(12) 0.0142(13) -0.0085(10)
C34 0.0555(16) 0.0342(14) 0.074(2) 0.0012(15) 0.0164(16) -0.0175(12)
C35 0.0478(14) 0.0530(16) 0.0583(19) -0.0035(16) 0.0121(14) -0.0288(13)
C36 0.0311(13) 0.0618(17) 0.0497(17) -0.0010(14) 0.0102(12) -0.0179(11)
C37 0.0282(11) 0.0406(14) 0.0427(14) 0.0019(12) 0.0072(10) -0.0071(10)
C38 0.0232(10) 0.0306(11) 0.0287(10) 0.0027(8) 0.0043(8) 0.0027(8)
C39 0.0406(13) 0.0365(13) 0.0302(11) 0.0017(10) 0.0053(10) 0.0031(11)
C40 0.0532(18) 0.0541(16) 0.0342(13) 0.0091(12) -0.0022(12) 0.0010(14)
C41 0.069(2) 0.0480(16) 0.0554(17) 0.0235(15) -0.0132(16) 0.0002(17)
C42 0.079(2) 0.0314(15) 0.071(2) 0.0134(13) -0.0232(19) -0.0029(16)
C43 0.0533(17) 0.0287(12) 0.0476(15) 0.0024(11) -0.0111(13) 0.0003(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
Ir C22 1.988(2) . ?
Ir C11 2.008(2) . ?
Ir N2 2.0247(19) . ?
Ir N1 2.0449(18) . ?
Ir N3 2.1433(18) . ?
Ir O 2.1518(15) . ?
O C30 1.302(3) . ?
N1 C1 1.335(3) . ?
N1 C5 1.371(3) . ?
N2 C12 1.345(3) . ?
N2 C16 1.364(3) . ?
N3 C23 1.323(3) . ?
N3 C31 1.371(3) . ?
C1 C2 1.382(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.375(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.460(4) . ?
C6 C7 1.398(3) . ?
C6 C11 1.414(3) . ?
C7 C8 1.372(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(3) . ?
C10 H10 0.9500 . ?
C12 C13 1.375(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.458(4) . ?
C17 C18 1.394(3) . ?
C17 C22 1.414(3) . ?
C18 C19 1.373(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(3) . ?
C21 H21 0.9500 . ?
C23 C24 1.406(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.366(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.425(3) . ?
C25 H25 0.9500 . ?
C26 C31 1.424(3) . ?
C26 C27 1.426(3) . ?
C27 C28 1.383(3) . ?
C27 C32 1.493(3) . ?
C28 C29 1.407(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.417(3) . ?
C29 C38 1.481(3) . ?
C30 C31 1.441(3) . ?
C32 C33 1.389(4) . ?
C32 C37 1.393(4) . ?
C33 C34 1.393(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.376(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.393(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.381(4) . ?
C38 C39 1.392(3) . ?
C39 C40 1.390(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.368(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.380(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?

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 C11 85.91(9) . . ?
C22 Ir N2 80.76(9) . . ?
C11 Ir N2 93.72(9) . . ?
C22 Ir N1 97.30(9) . . ?
C11 Ir N1 80.73(9) . . ?
N2 Ir N1 174.26(8) . . ?
C22 Ir N3 98.52(8) . . ?
C11 Ir N3 175.56(8) . . ?
N2 Ir N3 87.11(7) . . ?
N1 Ir N3 98.53(8) . . ?
C22 Ir O 174.09(7) . . ?
C11 Ir O 98.51(7) . . ?
N2 Ir O 94.98(7) . . ?
N1 Ir O 87.33(7) . . ?
N3 Ir O 77.07(6) . . ?
C30 O Ir 113.94(13) . . ?
C1 N1 C5 119.2(2) . . ?
C1 N1 Ir 125.53(17) . . ?
C5 N1 Ir 115.17(16) . . ?
C12 N2 C16 120.0(2) . . ?
C12 N2 Ir 124.17(17) . . ?
C16 N2 Ir 115.84(16) . . ?
C23 N3 C31 119.73(19) . . ?
C23 N3 Ir 126.00(16) . . ?
C31 N3 Ir 113.91(14) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 118.4(3) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 119.7(2) . . ?
N1 C5 C6 114.3(2) . . ?
C4 C5 C6 126.0(2) . . ?
C7 C6 C11 121.4(2) . . ?
C7 C6 C5 123.6(2) . . ?
C11 C6 C5 115.0(2) . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C9 119.7(2) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 121.2(2) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C6 116.9(2) . . ?
C10 C11 Ir 128.62(18) . . ?
C6 C11 Ir 114.44(17) . . ?
N2 C12 C13 122.1(3) . . ?
N2 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C12 C13 C14 118.5(3) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C15 C14 C13 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 119.9(3) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
N2 C16 C15 119.5(2) . . ?
N2 C16 C17 114.0(2) . . ?
C15 C16 C17 126.5(2) . . ?
C18 C17 C22 121.6(3) . . ?
C18 C17 C16 123.7(2) . . ?
C22 C17 C16 114.5(2) . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.1(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 120.9(3) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C20 C21 C22 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 117.1(2) . . ?
C21 C22 Ir 128.05(19) . . ?
C17 C22 Ir 114.83(17) . . ?
N3 C23 C24 122.1(2) . . ?
N3 C23 H23 118.9 . . ?
C24 C23 H23 118.9 . . ?
C25 C24 C23 119.3(2) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C31 C26 C25 116.1(2) . . ?
C31 C26 C27 118.6(2) . . ?
C25 C26 C27 125.2(2) . . ?
C28 C27 C26 117.6(2) . . ?
C28 C27 C32 119.3(2) . . ?
C26 C27 C32 122.7(2) . . ?
C27 C28 C29 125.3(2) . . ?
C27 C28 H28 117.4 . . ?
C29 C28 H28 117.4 . . ?
C28 C29 C30 118.5(2) . . ?
C28 C29 C38 119.8(2) . . ?
C30 C29 C38 121.7(2) . . ?
O C30 C29 123.1(2) . . ?
O C30 C31 119.70(19) . . ?
C29 C30 C31 117.24(19) . . ?
N3 C31 C26 122.0(2) . . ?
N3 C31 C30 115.37(18) . . ?
C26 C31 C30 122.61(19) . . ?
C33 C32 C37 117.8(2) . . ?
C33 C32 C27 123.0(2) . . ?
C37 C32 C27 119.2(2) . . ?
C32 C33 C34 121.1(3) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 H33 119.4 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 119.7(3) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C32 C37 C36 121.3(3) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C43 C38 C39 117.4(2) . . ?
C43 C38 C29 121.8(2) . . ?
C39 C38 C29 120.8(2) . . ?
C40 C39 C38 121.2(3) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C41 C40 C39 120.5(3) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 118.7(3) . . ?
C40 C41 H41 120.7 . . ?
C42 C41 H41 120.7 . . ?
C41 C42 C43 121.2(3) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C38 121.1(3) . . ?
C42 C43 H43 119.5 . . ?
C38 C43 H43 119.5 . . ?

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
C11 Ir O C30 179.26(15) . . . . ?
N2 Ir O C30 84.73(15) . . . . ?
N1 Ir O C30 -100.53(15) . . . . ?
N3 Ir O C30 -1.15(14) . . . . ?
C22 Ir N1 C1 -95.0(2) . . . . ?
C11 Ir N1 C1 -179.6(2) . . . . ?
N3 Ir N1 C1 4.8(2) . . . . ?
O Ir N1 C1 81.31(19) . . . . ?
C22 Ir N1 C5 88.94(17) . . . . ?
C11 Ir N1 C5 4.32(16) . . . . ?
N3 Ir N1 C5 -171.25(16) . . . . ?
O Ir N1 C5 -94.76(16) . . . . ?
C22 Ir N2 C12 -175.2(2) . . . . ?
C11 Ir N2 C12 -89.9(2) . . . . ?
N3 Ir N2 C12 85.7(2) . . . . ?
O Ir N2 C12 9.0(2) . . . . ?
C22 Ir N2 C16 2.72(16) . . . . ?
C11 Ir N2 C16 87.96(17) . . . . ?
N3 Ir N2 C16 -96.41(16) . . . . ?
O Ir N2 C16 -173.15(16) . . . . ?
C22 Ir N3 C23 -1.6(2) . . . . ?
N2 Ir N3 C23 78.55(19) . . . . ?
N1 Ir N3 C23 -100.41(19) . . . . ?
O Ir N3 C23 174.3(2) . . . . ?
C22 Ir N3 C31 -174.70(15) . . . . ?
N2 Ir N3 C31 -94.50(15) . . . . ?
N1 Ir N3 C31 86.54(15) . . . . ?
O Ir N3 C31 1.29(14) . . . . ?
C5 N1 C1 C2 1.4(4) . . . . ?
Ir N1 C1 C2 -174.49(19) . . . . ?
N1 C1 C2 C3 2.2(4) . . . . ?
C1 C2 C3 C4 -3.1(4) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C1 N1 C5 C4 -4.1(3) . . . . ?
Ir N1 C5 C4 172.28(18) . . . . ?
C1 N1 C5 C6 177.1(2) . . . . ?
Ir N1 C5 C6 -6.6(3) . . . . ?
C3 C4 C5 N1 3.1(4) . . . . ?
C3 C4 C5 C6 -178.1(2) . . . . ?
N1 C5 C6 C7 -173.0(2) . . . . ?
C4 C5 C6 C7 8.2(4) . . . . ?
N1 C5 C6 C11 5.7(3) . . . . ?
C4 C5 C6 C11 -173.1(2) . . . . ?
C11 C6 C7 C8 0.8(4) . . . . ?
C5 C6 C7 C8 179.4(2) . . . . ?
C6 C7 C8 C9 0.6(4) . . . . ?
C7 C8 C9 C10 -1.6(4) . . . . ?
C8 C9 C10 C11 1.4(4) . . . . ?
C9 C10 C11 C6 0.0(4) . . . . ?
C9 C10 C11 Ir -177.3(2) . . . . ?
C7 C6 C11 C10 -1.0(3) . . . . ?
C5 C6 C11 C10 -179.8(2) . . . . ?
C7 C6 C11 Ir 176.65(18) . . . . ?
C5 C6 C11 Ir -2.1(3) . . . . ?
C22 Ir C11 C10 78.2(2) . . . . ?
N2 Ir C11 C10 -2.3(2) . . . . ?
N1 Ir C11 C10 176.3(2) . . . . ?
O Ir C11 C10 -97.9(2) . . . . ?
C22 Ir C11 C6 -99.16(18) . . . . ?
N2 Ir C11 C6 -179.60(17) . . . . ?
N1 Ir C11 C6 -1.07(16) . . . . ?
O Ir C11 C6 84.79(17) . . . . ?
C16 N2 C12 C13 1.6(4) . . . . ?
Ir N2 C12 C13 179.4(2) . . . . ?
N2 C12 C13 C14 1.3(4) . . . . ?
C12 C13 C14 C15 -2.1(5) . . . . ?
C13 C14 C15 C16 0.0(5) . . . . ?
C12 N2 C16 C15 -3.7(3) . . . . ?
Ir N2 C16 C15 178.34(19) . . . . ?
C12 N2 C16 C17 175.2(2) . . . . ?
Ir N2 C16 C17 -2.8(3) . . . . ?
C14 C15 C16 N2 2.9(4) . . . . ?
C14 C15 C16 C17 -175.8(3) . . . . ?
N2 C16 C17 C18 -174.8(2) . . . . ?
C15 C16 C17 C18 4.0(4) . . . . ?
N2 C16 C17 C22 1.0(3) . . . . ?
C15 C16 C17 C22 179.8(2) . . . . ?
C22 C17 C18 C19 -0.6(4) . . . . ?
C16 C17 C18 C19 174.9(2) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C18 C19 C20 C21 0.4(5) . . . . ?
C19 C20 C21 C22 -2.1(4) . . . . ?
C20 C21 C22 C17 2.4(4) . . . . ?
C20 C21 C22 Ir -175.5(2) . . . . ?
C18 C17 C22 C21 -1.0(4) . . . . ?
C16 C17 C22 C21 -176.9(2) . . . . ?
C18 C17 C22 Ir 177.12(19) . . . . ?
C16 C17 C22 Ir 1.2(3) . . . . ?
C11 Ir C22 C21 81.4(2) . . . . ?
N2 Ir C22 C21 175.8(2) . . . . ?
N1 Ir C22 C21 1.3(2) . . . . ?
N3 Ir C22 C21 -98.5(2) . . . . ?
C11 Ir C22 C17 -96.52(18) . . . . ?
N2 Ir C22 C17 -2.07(17) . . . . ?
N1 Ir C22 C17 -176.61(17) . . . . ?
N3 Ir C22 C17 83.57(18) . . . . ?
C31 N3 C23 C24 1.0(3) . . . . ?
Ir N3 C23 C24 -171.66(19) . . . . ?
N3 C23 C24 C25 -2.7(4) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C24 C25 C26 C31 2.2(3) . . . . ?
C24 C25 C26 C27 177.9(2) . . . . ?
C31 C26 C27 C28 0.8(3) . . . . ?
C25 C26 C27 C28 -174.9(2) . . . . ?
C31 C26 C27 C32 174.3(2) . . . . ?
C25 C26 C27 C32 -1.3(4) . . . . ?
C26 C27 C28 C29 1.0(3) . . . . ?
C32 C27 C28 C29 -172.8(2) . . . . ?
C27 C28 C29 C30 -0.5(3) . . . . ?
C27 C28 C29 C38 179.2(2) . . . . ?
Ir O C30 C29 -179.41(16) . . . . ?
Ir O C30 C31 0.9(2) . . . . ?
C28 C29 C30 O 178.66(19) . . . . ?
C38 C29 C30 O -1.1(3) . . . . ?
C28 C29 C30 C31 -1.6(3) . . . . ?
C38 C29 C30 C31 178.65(19) . . . . ?
C23 N3 C31 C26 2.4(3) . . . . ?
Ir N3 C31 C26 175.89(16) . . . . ?
C23 N3 C31 C30 -174.8(2) . . . . ?
Ir N3 C31 C30 -1.3(2) . . . . ?
C25 C26 C31 N3 -3.9(3) . . . . ?
C27 C26 C31 N3 -179.94(19) . . . . ?
C25 C26 C31 C30 173.1(2) . . . . ?
C27 C26 C31 C30 -3.0(3) . . . . ?
O C30 C31 N3 0.3(3) . . . . ?
C29 C30 C31 N3 -179.47(18) . . . . ?
O C30 C31 C26 -176.87(19) . . . . ?
C29 C30 C31 C26 3.4(3) . . . . ?
C28 C27 C32 C33 -135.4(3) . . . . ?
C26 C27 C32 C33 51.2(3) . . . . ?
C28 C27 C32 C37 44.1(3) . . . . ?
C26 C27 C32 C37 -129.4(3) . . . . ?
C37 C32 C33 C34 1.4(4) . . . . ?
C27 C32 C33 C34 -179.2(3) . . . . ?
C32 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 -1.3(5) . . . . ?
C34 C35 C36 C37 1.6(5) . . . . ?
C33 C32 C37 C36 -1.1(4) . . . . ?
C27 C32 C37 C36 179.4(3) . . . . ?
C35 C36 C37 C32 -0.3(5) . . . . ?
C28 C29 C38 C43 -141.0(3) . . . . ?
C30 C29 C38 C43 38.8(3) . . . . ?
C28 C29 C38 C39 39.4(3) . . . . ?
C30 C29 C38 C39 -140.9(2) . . . . ?
C43 C38 C39 C40 0.4(4) . . . . ?
C29 C38 C39 C40 -180.0(3) . . . . ?
C38 C39 C40 C41 1.3(5) . . . . ?
C39 C40 C41 C42 -1.9(6) . . . . ?
C40 C41 C42 C43 0.8(6) . . . . ?
C41 C42 C43 C38 0.9(6) . . . . ?
C39 C38 C43 C42 -1.4(5) . . . . ?
C29 C38 C43 C42 178.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.909
_refine_diff_density_min         -1.089
_refine_diff_density_rms         0.084

#===END