# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2337810'
loop_
_audit_author_name
_audit_author_address
'WU Yixin'
;Department of Materials Science and Engineering, City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2024-03-05 deposited with the CCDC.	2024-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C69 H57 Ir N12'
_chemical_formula_weight         1246.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -4.7710 6.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   20.0943(5)
_cell_length_b                   23.2746(5)
_cell_length_c                   27.9409(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.392(2)
_cell_angle_gamma                90
_cell_volume                     12986.4(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9154
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      74.55

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             5056
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    4.356
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5723
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus'
_diffrn_measurement_device_type  'Bruker D8 Venture Photon II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            168642
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.477
_diffrn_reflns_theta_max         74.557
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26535
_reflns_number_gt                21921
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Apex3'
_computing_cell_refinement       'Bruker Saint'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0368P)²+4.5649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         26535
_refine_ls_number_parameters     1495
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0293
_refine_ls_wR_factor_ref         0.0746
_refine_ls_wR_factor_gt          0.0701
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.005
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.35664(2) 0.17703(2) 0.40465(2) 0.02648(3) Uani 1 1 d . . . . .
N1 N 0.33468(10) 0.26224(8) 0.32847(7) 0.0291(4) Uani 1 1 d . . . . .
N2 N 0.32163(12) 0.32781(9) 0.26029(8) 0.0350(4) Uani 1 1 d . . . . .
N3 N 0.34197(11) 0.18126(8) 0.28980(7) 0.0313(4) Uani 1 1 d . . . . .
N4 N 0.3068(2) 0.42727(13) 0.17192(12) 0.0758(11) Uani 1 1 d . . . . .
N5 N 0.47630(11) 0.19672(9) 0.47175(7) 0.0316(4) Uani 1 1 d . . . . .
N6 N 0.57605(12) 0.22652(10) 0.52239(8) 0.0371(4) Uani 1 1 d . . . . .
N7 N 0.50872(11) 0.21430(9) 0.40094(7) 0.0327(4) Uani 1 1 d . . . . .
N8 N 0.71136(16) 0.26873(19) 0.59779(11) 0.0712(9) Uani 1 1 d . . . . .
N9 N 0.29217(11) 0.06583(9) 0.38719(8) 0.0330(4) Uani 1 1 d . . . . .
N10 N 0.24868(13) -0.03117(10) 0.37382(8) 0.0409(5) Uani 1 1 d . . . . .
N11 N 0.39948(11) 0.04638(9) 0.39502(8) 0.0354(4) Uani 1 1 d . . . . .
N12 N 0.1780(2) -0.16291(14) 0.35535(13) 0.0734(10) Uani 1 1 d . . . . .
C1 C 0.34226(12) 0.26595(10) 0.41326(9) 0.0303(4) Uani 1 1 d . . . . .
C2 C 0.34119(14) 0.29764(11) 0.45527(9) 0.0358(5) Uani 1 1 d . . . . .
H2 H 0.345625 0.278520 0.485093 0.043 Uiso 1 1 calc R U . . .
C3 C 0.33366(15) 0.35752(11) 0.45419(10) 0.0399(6) Uani 1 1 d . . . . .
H3 H 0.332470 0.377928 0.483119 0.048 Uiso 1 1 calc R U . . .
C4 C 0.32796(16) 0.38678(11) 0.41081(11) 0.0419(6) Uani 1 1 d . . . . .
H4 H 0.324101 0.427032 0.410402 0.050 Uiso 1 1 calc R U . . .
C5 C 0.32793(15) 0.35664(11) 0.36781(10) 0.0382(5) Uani 1 1 d . . . . .
H5 H 0.323369 0.375779 0.338003 0.046 Uiso 1 1 calc R U . . .
C6 C 0.33486(12) 0.29728(10) 0.37041(9) 0.0302(4) Uani 1 1 d . . . . .
C7 C 0.32791(12) 0.27627(10) 0.28012(9) 0.0310(5) Uani 1 1 d . . . . .
C8 C 0.31732(15) 0.32665(12) 0.21169(10) 0.0391(5) Uani 1 1 d . . . . .
C9 C 0.31816(15) 0.27758(12) 0.18338(9) 0.0412(6) Uani 1 1 d . . . . .
H9 H 0.313695 0.280612 0.149632 0.049 Uiso 1 1 calc R U . . .
C10 C 0.32570(15) 0.22372(11) 0.20542(9) 0.0380(5) Uani 1 1 d . . . . .
H10 H 0.326454 0.189541 0.187565 0.046 Uiso 1 1 calc R U . . .
C11 C 0.33194(13) 0.22396(10) 0.25498(9) 0.0332(5) Uani 1 1 d . . . . .
C12 C 0.34516(12) 0.20439(10) 0.33485(8) 0.0291(4) Uani 1 1 d . . . . .
C13 C 0.35623(14) 0.12291(10) 0.27702(9) 0.0337(5) Uani 1 1 d . . . . .
C14 C 0.41661(16) 0.11139(12) 0.25991(11) 0.0454(6) Uani 1 1 d . . . . .
H14 H 0.448345 0.140812 0.258345 0.055 Uiso 1 1 calc R U . . .
C15 C 0.43026(19) 0.05645(14) 0.24508(12) 0.0534(7) Uani 1 1 d . . . . .
H15 H 0.471462 0.048881 0.233374 0.064 Uiso 1 1 calc R U . . .
C16 C 0.38413(19) 0.01193(12) 0.24712(11) 0.0498(7) Uani 1 1 d . . . . .
C17 C 0.32419(18) 0.02485(12) 0.26516(11) 0.0485(7) Uani 1 1 d . . . . .
H17 H 0.292731 -0.004580 0.267686 0.058 Uiso 1 1 calc R U . . .
C18 C 0.30951(15) 0.08030(12) 0.27960(9) 0.0396(5) Uani 1 1 d . . . . .
H18 H 0.268200 0.088411 0.290939 0.048 Uiso 1 1 calc R U . . .
C19 C 0.31079(19) 0.38297(13) 0.18916(10) 0.0495(7) Uani 1 1 d . . . . .
C20 C 0.4011(3) -0.04864(15) 0.22983(14) 0.0712(12) Uani 1 1 d . . . . .
C21 C 0.4673(3) -0.0683(2) 0.2582(2) 0.102(2) Uani 1 1 d . . . . .
H21A H 0.477645 -0.107045 0.248716 0.152 Uiso 1 1 calc R U . . .
H21B H 0.462906 -0.067474 0.292440 0.152 Uiso 1 1 calc R U . . .
H21C H 0.503131 -0.042601 0.251411 0.152 Uiso 1 1 calc R U . . .
C22 C 0.4092(3) -0.04520(18) 0.17578(15) 0.0926(18) Uani 1 1 d . . . . .
H22A H 0.421026 -0.082785 0.164327 0.139 Uiso 1 1 calc R U . . .
H22B H 0.444282 -0.017952 0.170770 0.139 Uiso 1 1 calc R U . . .
H22C H 0.367374 -0.032708 0.158168 0.139 Uiso 1 1 calc R U . . .
C23 C 0.3463(4) -0.09194(16) 0.23724(18) 0.0975(19) Uani 1 1 d . . . . .
H23A H 0.359496 -0.129686 0.227008 0.146 Uiso 1 1 calc R U . . .
H23B H 0.304963 -0.080532 0.218370 0.146 Uiso 1 1 calc R U . . .
H23C H 0.339538 -0.093154 0.271065 0.146 Uiso 1 1 calc R U . . .
C24 C 0.36568(12) 0.16706(10) 0.47946(8) 0.0292(4) Uani 1 1 d . . . . .
C25 C 0.31705(13) 0.15187(11) 0.50907(9) 0.0348(5) Uani 1 1 d . . . . .
H25 H 0.273208 0.144209 0.495095 0.042 Uiso 1 1 calc R U . . .
C26 C 0.33191(15) 0.14776(12) 0.55895(10) 0.0400(6) Uani 1 1 d . . . . .
H26 H 0.297985 0.137672 0.577998 0.048 Uiso 1 1 calc R U . . .
C27 C 0.39623(15) 0.15840(13) 0.58076(10) 0.0425(6) Uani 1 1 d . . . . .
H27 H 0.406141 0.154157 0.614249 0.051 Uiso 1 1 calc R U . . .
C28 C 0.44591(14) 0.17536(12) 0.55289(10) 0.0383(5) Uani 1 1 d . . . . .
H28 H 0.489461 0.183858 0.567015 0.046 Uiso 1 1 calc R U . . .
C29 C 0.42880(12) 0.17934(9) 0.50308(8) 0.0295(4) Uani 1 1 d . . . . .
C30 C 0.54024(13) 0.21767(10) 0.48039(9) 0.0323(5) Uani 1 1 d . . . . .
C31 C 0.63627(14) 0.25110(12) 0.51817(10) 0.0404(6) Uani 1 1 d . . . . .
C32 C 0.66026(14) 0.26597(13) 0.47500(11) 0.0424(6) Uani 1 1 d . . . . .
H32 H 0.702045 0.284193 0.475284 0.051 Uiso 1 1 calc R U . . .
C33 C 0.62231(14) 0.25383(12) 0.43137(10) 0.0398(5) Uani 1 1 d . . . . .
H33 H 0.637571 0.261841 0.401473 0.048 Uiso 1 1 calc R U . . .
C34 C 0.56099(13) 0.22932(10) 0.43524(9) 0.0342(5) Uani 1 1 d . . . . .
C35 C 0.45538(12) 0.19462(9) 0.42266(8) 0.0286(4) Uani 1 1 d . . . . .
C36 C 0.51730(13) 0.21640(10) 0.35040(9) 0.0327(5) Uani 1 1 d . . . . .
C37 C 0.56004(16) 0.17710(12) 0.33289(10) 0.0425(6) Uani 1 1 d . . . . .
H37 H 0.578986 0.147467 0.352823 0.051 Uiso 1 1 calc R U . . .
C38 C 0.57478(17) 0.18157(13) 0.28599(11) 0.0474(7) Uani 1 1 d . . . . .
H38 H 0.604486 0.155064 0.274449 0.057 Uiso 1 1 calc R U . . .
C39 C 0.54671(15) 0.22443(13) 0.25530(10) 0.0411(6) Uani 1 1 d . . . . .
C40 C 0.50419(15) 0.26340(12) 0.27374(10) 0.0403(6) Uani 1 1 d . . . . .
H40 H 0.484328 0.292522 0.253664 0.048 Uiso 1 1 calc R U . . .
C41 C 0.49012(13) 0.26040(11) 0.32159(9) 0.0364(5) Uani 1 1 d . . . . .
H41 H 0.462480 0.288042 0.333917 0.044 Uiso 1 1 calc R U . . .
C42 C 0.67732(15) 0.26127(16) 0.56331(11) 0.0496(7) Uani 1 1 d . . . . .
C43 C 0.5657(2) 0.22799(17) 0.20348(12) 0.0601(9) Uani 1 1 d . . . . .
C44 C 0.6414(3) 0.2417(3) 0.20733(19) 0.105(2) Uani 1 1 d . . . . .
H44A H 0.654941 0.246371 0.175299 0.158 Uiso 1 1 calc R U . . .
H44B H 0.666502 0.210463 0.223669 0.158 Uiso 1 1 calc R U . . .
H44C H 0.650283 0.276980 0.225450 0.158 Uiso 1 1 calc R U . . .
C45 C 0.5323(3) 0.2776(2) 0.17558(15) 0.0970(17) Uani 1 1 d . . . . .
H45A H 0.548733 0.279984 0.144276 0.145 Uiso 1 1 calc R U . . .
H45B H 0.542593 0.313083 0.193125 0.145 Uiso 1 1 calc R U . . .
H45C H 0.484244 0.271772 0.171405 0.145 Uiso 1 1 calc R U . . .
C46 C 0.5486(4) 0.1731(2) 0.17772(16) 0.121(3) Uani 1 1 d . . . . .
H46A H 0.566324 0.173563 0.146828 0.182 Uiso 1 1 calc R U . . .
H46B H 0.500304 0.168722 0.172707 0.182 Uiso 1 1 calc R U . . .
H46C H 0.567984 0.141240 0.196836 0.182 Uiso 1 1 calc R U . . .
C47 C 0.25345(12) 0.16027(11) 0.39835(8) 0.0312(5) Uani 1 1 d . . . . .
C48 C 0.20067(13) 0.19793(11) 0.40307(8) 0.0343(5) Uani 1 1 d . . . . .
H48 H 0.209995 0.236649 0.410677 0.041 Uiso 1 1 calc R U . . .
C49 C 0.13407(14) 0.17929(13) 0.39673(10) 0.0402(6) Uani 1 1 d . . . . .
H49 H 0.099321 0.205517 0.400091 0.048 Uiso 1 1 calc R U . . .
C50 C 0.11899(15) 0.12236(14) 0.38553(11) 0.0470(6) Uani 1 1 d . . . . .
H50 H 0.074078 0.110364 0.380582 0.056 Uiso 1 1 calc R U . . .
C51 C 0.17022(15) 0.08295(13) 0.38160(11) 0.0441(6) Uani 1 1 d . . . . .
H51 H 0.160828 0.044133 0.374441 0.053 Uiso 1 1 calc R U . . .
C52 C 0.23573(13) 0.10301(11) 0.38861(9) 0.0333(5) Uani 1 1 d . . . . .
C53 C 0.29750(14) 0.00709(11) 0.38206(9) 0.0357(5) Uani 1 1 d . . . . .
C54 C 0.27084(17) -0.08587(12) 0.37175(11) 0.0450(6) Uani 1 1 d . . . . .
C55 C 0.33727(18) -0.10312(12) 0.37838(12) 0.0484(7) Uani 1 1 d . . . . .
H55 H 0.348211 -0.142346 0.377594 0.058 Uiso 1 1 calc R U . . .
C56 C 0.38793(16) -0.06187(12) 0.38624(11) 0.0439(6) Uani 1 1 d . . . . .
H56 H 0.433571 -0.071739 0.390433 0.053 Uiso 1 1 calc R U . . .
C57 C 0.36625(14) -0.00561(11) 0.38741(10) 0.0369(5) Uani 1 1 d . . . . .
C58 C 0.35458(13) 0.09069(10) 0.39476(9) 0.0314(5) Uani 1 1 d . . . . .
C59 C 0.47006(13) 0.04942(10) 0.40890(9) 0.0331(5) Uani 1 1 d . . . . .
C60 C 0.51462(14) 0.03487(13) 0.37631(9) 0.0402(5) Uani 1 1 d . . . . .
H60 H 0.498822 0.025188 0.344394 0.048 Uiso 1 1 calc R U . . .
C61 C 0.58317(15) 0.03480(12) 0.39152(10) 0.0414(6) Uani 1 1 d . . . . .
H61 H 0.613343 0.024568 0.369560 0.050 Uiso 1 1 calc R U . . .
C62 C 0.60788(14) 0.04948(10) 0.43833(10) 0.0361(5) Uani 1 1 d . . . . .
C63 C 0.56127(15) 0.06371(12) 0.47017(10) 0.0424(6) Uani 1 1 d . . . . .
H63 H 0.576746 0.074142 0.501965 0.051 Uiso 1 1 calc R U . . .
C64 C 0.49313(14) 0.06281(11) 0.45605(10) 0.0388(5) Uani 1 1 d . . . . .
H64 H 0.462725 0.071222 0.478319 0.047 Uiso 1 1 calc R U . . .
C65 C 0.21867(19) -0.12911(13) 0.36270(12) 0.0536(8) Uani 1 1 d . . . . .
C66 C 0.68275(15) 0.04948(12) 0.45619(11) 0.0437(6) Uani 1 1 d . . . . .
C67 C 0.72617(19) 0.0425(2) 0.41561(18) 0.0792(13) Uani 1 1 d . . . . .
H67A H 0.772928 0.041752 0.428727 0.119 Uiso 1 1 calc R U . . .
H67B H 0.718491 0.074381 0.393360 0.119 Uiso 1 1 calc R U . . .
H67C H 0.714883 0.006736 0.398740 0.119 Uiso 1 1 calc R U . . .
C68 C 0.6963(2) -0.00065(19) 0.4915(2) 0.0818(13) Uani 1 1 d . . . . .
H68A H 0.742736 0.000223 0.505261 0.123 Uiso 1 1 calc R U . . .
H68B H 0.687123 -0.036651 0.474528 0.123 Uiso 1 1 calc R U . . .
H68C H 0.667462 0.002755 0.516987 0.123 Uiso 1 1 calc R U . . .
C69 C 0.7018(2) 0.10513(17) 0.4825(2) 0.0777(13) Uani 1 1 d . . . . .
H69A H 0.749312 0.104821 0.493494 0.117 Uiso 1 1 calc R U . . .
H69B H 0.676541 0.108826 0.509977 0.117 Uiso 1 1 calc R U . . .
H69C H 0.691694 0.137321 0.460859 0.117 Uiso 1 1 calc R U . . .
Ir2 Ir 0.88089(2) 0.67861(2) 0.42095(2) 0.02480(3) Uani 1 1 d . . . . .
N13 N 0.82082(11) 0.56550(8) 0.40464(8) 0.0317(4) Uani 1 1 d . . . . .
N14 N 0.78052(12) 0.46749(9) 0.39099(9) 0.0396(5) Uani 1 1 d . . . . .
N15 N 0.92861(11) 0.54924(8) 0.41085(8) 0.0320(4) Uani 1 1 d . . . . .
N16 N 0.7152(2) 0.33378(14) 0.37332(17) 0.0801(11) Uani 1 1 d . . . . .
N17 N 0.99664(10) 0.70417(8) 0.48881(7) 0.0282(4) Uani 1 1 d . . . . .
N18 N 1.09294(11) 0.74164(10) 0.54063(8) 0.0371(4) Uani 1 1 d . . . . .
N19 N 1.03101(11) 0.72107(9) 0.41886(7) 0.0316(4) Uani 1 1 d . . . . .
N20 N 1.21955(19) 0.8054(2) 0.61474(11) 0.0788(11) Uani 1 1 d . . . . .
N21 N 0.85684(10) 0.76476(8) 0.34505(7) 0.0280(4) Uani 1 1 d . . . . .
N22 N 0.84166(11) 0.83063(9) 0.27720(7) 0.0326(4) Uani 1 1 d . . . . .
N23 N 0.86734(11) 0.68437(8) 0.30618(7) 0.0300(4) Uani 1 1 d . . . . .
N24 N 0.82111(17) 0.92893(12) 0.18685(10) 0.0568(7) Uani 1 1 d . . . . .
C70 C 0.77857(12) 0.65919(10) 0.41469(8) 0.0287(4) Uani 1 1 d . . . . .
C71 C 0.72437(13) 0.69516(11) 0.41943(8) 0.0328(5) Uani 1 1 d . . . . .
H71 H 0.732176 0.734183 0.426686 0.039 Uiso 1 1 calc R U . . .
C72 C 0.65847(13) 0.67457(12) 0.41363(9) 0.0377(5) Uani 1 1 d . . . . .
H72 H 0.622784 0.699890 0.416813 0.045 Uiso 1 1 calc R U . . .
C73 C 0.64551(14) 0.61733(14) 0.40327(11) 0.0449(6) Uani 1 1 d . . . . .
H73 H 0.601085 0.604019 0.398759 0.054 Uiso 1 1 calc R U . . .
C74 C 0.69825(15) 0.57935(12) 0.39952(11) 0.0424(6) Uani 1 1 d . . . . .
H74 H 0.690298 0.540184 0.392976 0.051 Uiso 1 1 calc R U . . .
C75 C 0.76279(13) 0.60113(10) 0.40574(9) 0.0324(5) Uani 1 1 d . . . . .
C76 C 0.82802(14) 0.50720(10) 0.39913(9) 0.0349(5) Uani 1 1 d . . . . .
C77 C 0.80469(17) 0.41380(11) 0.38834(11) 0.0441(6) Uani 1 1 d . . . . .
C78 C 0.87167(17) 0.39853(11) 0.39341(11) 0.0438(6) Uani 1 1 d . . . . .
H78 H 0.883995 0.359694 0.391606 0.053 Uiso 1 1 calc R U . . .
C79 C 0.92089(15) 0.44086(11) 0.40120(10) 0.0394(5) Uani 1 1 d . . . . .
H79 H 0.966862 0.432166 0.404688 0.047 Uiso 1 1 calc R U . . .
C80 C 0.89724(14) 0.49653(10) 0.40343(9) 0.0347(5) Uani 1 1 d . . . . .
C81 C 0.88230(12) 0.59203(10) 0.41105(8) 0.0294(4) Uani 1 1 d . . . . .
C82 C 1.00007(13) 0.55397(10) 0.41912(9) 0.0317(5) Uani 1 1 d . . . . .
C83 C 1.03861(14) 0.53572(12) 0.38374(9) 0.0378(5) Uani 1 1 d . . . . .
H83 H 1.017868 0.522838 0.353851 0.045 Uiso 1 1 calc R U . . .
C84 C 1.10771(14) 0.53660(12) 0.39273(10) 0.0389(5) Uani 1 1 d . . . . .
H84 H 1.133491 0.523411 0.368876 0.047 Uiso 1 1 calc R U . . .
C85 C 1.14000(13) 0.55654(10) 0.43623(9) 0.0352(5) Uani 1 1 d . . . . .
C86 C 1.09968(15) 0.57449(12) 0.47105(10) 0.0416(6) Uani 1 1 d . . . . .
H86 H 1.120189 0.588299 0.500697 0.050 Uiso 1 1 calc R U . . .
C87 C 1.03046(14) 0.57256(12) 0.46323(9) 0.0388(5) Uani 1 1 d . . . . .
H87 H 1.004466 0.583744 0.487602 0.047 Uiso 1 1 calc R U . . .
C88 C 0.7543(2) 0.36941(13) 0.37994(14) 0.0558(8) Uani 1 1 d . . . . .
C89 C 1.21650(15) 0.55751(12) 0.44672(11) 0.0429(6) Uani 1 1 d . . . . .
C90 C 1.25044(19) 0.5578(2) 0.40068(15) 0.0700(10) Uani 1 1 d . . . . .
H90A H 1.298621 0.556211 0.408740 0.105 Uiso 1 1 calc R U . . .
H90B H 1.238543 0.592617 0.382703 0.105 Uiso 1 1 calc R U . . .
H90C H 1.235782 0.524618 0.381252 0.105 Uiso 1 1 calc R U . . .
C91 C 1.23856(19) 0.50329(15) 0.47560(16) 0.0625(9) Uani 1 1 d . . . . .
H91A H 1.286579 0.504481 0.484603 0.094 Uiso 1 1 calc R U . . .
H91B H 1.227252 0.469528 0.456015 0.094 Uiso 1 1 calc R U . . .
H91C H 1.215794 0.501631 0.504410 0.094 Uiso 1 1 calc R U . . .
C92 C 1.23986(18) 0.60977(16) 0.47728(17) 0.0656(10) Uani 1 1 d . . . . .
H92A H 1.288413 0.610522 0.482101 0.098 Uiso 1 1 calc R U . . .
H92B H 1.222499 0.607353 0.508250 0.098 Uiso 1 1 calc R U . . .
H92C H 1.223497 0.644569 0.460871 0.098 Uiso 1 1 calc R U . . .
C93 C 0.88963(12) 0.66609(9) 0.49561(8) 0.0267(4) Uani 1 1 d . . . . .
C94 C 0.84326(13) 0.64376(11) 0.52422(9) 0.0338(5) Uani 1 1 d . . . . .
H94 H 0.801242 0.631534 0.509616 0.041 Uiso 1 1 calc R U . . .
C95 C 0.85793(14) 0.63915(12) 0.57422(9) 0.0388(5) Uani 1 1 d . . . . .
H95 H 0.825717 0.623963 0.592661 0.047 Uiso 1 1 calc R U . . .
C96 C 0.91910(14) 0.65665(12) 0.59672(9) 0.0364(5) Uani 1 1 d . . . . .
H96 H 0.928671 0.652807 0.630272 0.044 Uiso 1 1 calc R U . . .
C97 C 0.96682(13) 0.68006(10) 0.56972(9) 0.0317(5) Uani 1 1 d . . . . .
H97 H 1.008389 0.693057 0.584536 0.038 Uiso 1 1 calc R U . . .
C98 C 0.95075(12) 0.68345(9) 0.52026(8) 0.0278(4) Uani 1 1 d . . . . .
C99 C 1.05957(13) 0.72861(10) 0.49857(9) 0.0319(5) Uani 1 1 d . . . . .
C100 C 1.15167(15) 0.76812(13) 0.53664(10) 0.0421(6) Uani 1 1 d . . . . .
C101 C 1.17811(15) 0.77945(13) 0.49374(11) 0.0446(6) Uani 1 1 d . . . . .
H101 H 1.219925 0.797685 0.494291 0.053 Uiso 1 1 calc R U . . .
C102 C 1.14285(15) 0.76388(13) 0.44991(10) 0.0419(6) Uani 1 1 d . . . . .
H102 H 1.159629 0.770110 0.420254 0.050 Uiso 1 1 calc R U . . .
C103 C 1.08182(13) 0.73878(11) 0.45327(9) 0.0336(5) Uani 1 1 d . . . . .
C104 C 0.97873(12) 0.70022(9) 0.44038(8) 0.0284(4) Uani 1 1 d . . . . .
C105 C 1.04119(13) 0.72164(10) 0.36858(8) 0.0315(5) Uani 1 1 d . . . . .
C106 C 1.08535(15) 0.68178(11) 0.35294(10) 0.0408(6) Uani 1 1 d . . . . .
H106 H 1.104486 0.653290 0.374002 0.049 Uiso 1 1 calc R U . . .
C107 C 1.10087(16) 0.68445(13) 0.30604(11) 0.0440(6) Uani 1 1 d . . . . .
H107 H 1.131290 0.657720 0.295702 0.053 Uiso 1 1 calc R U . . .
C108 C 1.07269(14) 0.72572(11) 0.27348(9) 0.0376(5) Uani 1 1 d . . . . .
C109 C 1.02880(14) 0.76513(11) 0.29033(9) 0.0354(5) Uani 1 1 d . . . . .
H109 H 1.008687 0.793153 0.269222 0.042 Uiso 1 1 calc R U . . .
C110 C 1.01390(13) 0.76392(10) 0.33820(9) 0.0330(5) Uani 1 1 d . . . . .
H110 H 0.985505 0.791795 0.349373 0.040 Uiso 1 1 calc R U . . .
C111 C 1.18879(17) 0.78786(17) 0.58100(12) 0.0554(8) Uani 1 1 d . . . . .
C112 C 1.09291(18) 0.72706(14) 0.22208(10) 0.0501(7) Uani 1 1 d . . . . .
C113 C 1.0816(3) 0.66775(18) 0.19879(14) 0.0794(14) Uani 1 1 d . . . . .
H11A H 1.098100 0.667780 0.167461 0.119 Uiso 1 1 calc R U . . .
H11B H 1.034113 0.658982 0.195030 0.119 Uiso 1 1 calc R U . . .
H11C H 1.105420 0.638957 0.219136 0.119 Uiso 1 1 calc R U . . .
C114 C 1.1665(2) 0.7444(2) 0.22515(15) 0.0723(11) Uani 1 1 d . . . . .
H11D H 1.179748 0.747596 0.192933 0.108 Uiso 1 1 calc R U . . .
H11E H 1.193702 0.715440 0.243009 0.108 Uiso 1 1 calc R U . . .
H11F H 1.172729 0.781075 0.241473 0.108 Uiso 1 1 calc R U . . .
C115 C 1.0522(2) 0.76988(18) 0.19000(12) 0.0682(10) Uani 1 1 d . . . . .
H11G H 1.066946 0.769301 0.158116 0.102 Uiso 1 1 calc R U . . .
H11H H 1.058409 0.808104 0.203605 0.102 Uiso 1 1 calc R U . . .
H11I H 1.005155 0.759610 0.187787 0.102 Uiso 1 1 calc R U . . .
C116 C 0.86415(12) 0.76701(9) 0.43030(8) 0.0282(4) Uani 1 1 d . . . . .
C117 C 0.86308(13) 0.79841(11) 0.47251(9) 0.0338(5) Uani 1 1 d . . . . .
H117 H 0.867730 0.779035 0.502210 0.041 Uiso 1 1 calc R U . . .
C118 C 0.85524(14) 0.85832(11) 0.47189(9) 0.0381(5) Uani 1 1 d . . . . .
H118 H 0.855087 0.878465 0.501037 0.046 Uiso 1 1 calc R U . . .
C119 C 0.84776(16) 0.88786(10) 0.42886(10) 0.0409(6) Uani 1 1 d . . . . .
H119 H 0.842625 0.927999 0.428860 0.049 Uiso 1 1 calc R U . . .
C120 C 0.84778(14) 0.85854(10) 0.38535(9) 0.0368(5) Uani 1 1 d . . . . .
H120 H 0.842476 0.878168 0.355764 0.044 Uiso 1 1 calc R U . . .
C121 C 0.85591(12) 0.79923(10) 0.38728(8) 0.0288(4) Uani 1 1 d . . . . .
C122 C 0.85044(12) 0.77891(10) 0.29689(8) 0.0290(4) Uani 1 1 d . . . . .
C123 C 0.83713(14) 0.82969(11) 0.22868(9) 0.0350(5) Uani 1 1 d . . . . .
C124 C 0.84013(14) 0.78097(11) 0.20002(9) 0.0365(5) Uani 1 1 d . . . . .
H124 H 0.835363 0.784218 0.166279 0.044 Uiso 1 1 calc R U . . .
C125 C 0.85030(14) 0.72714(11) 0.22196(9) 0.0346(5) Uani 1 1 d . . . . .
H125 H 0.852898 0.693185 0.204046 0.041 Uiso 1 1 calc R U . . .
C126 C 0.85626(13) 0.72723(10) 0.27158(9) 0.0314(5) Uani 1 1 d . . . . .
C127 C 0.86940(12) 0.70700(9) 0.35148(8) 0.0273(4) Uani 1 1 d . . . . .
C128 C 0.88250(13) 0.62654(10) 0.29335(8) 0.0303(5) Uani 1 1 d . . . . .
C129 C 0.94186(14) 0.61567(11) 0.27467(10) 0.0397(5) Uani 1 1 d . . . . .
H129 H 0.972914 0.645493 0.272440 0.048 Uiso 1 1 calc R U . . .
C130 C 0.95594(15) 0.56082(12) 0.25913(11) 0.0425(6) Uani 1 1 d . . . . .
H130 H 0.996445 0.553930 0.246227 0.051 Uiso 1 1 calc R U . . .
C131 C 0.91087(15) 0.51571(11) 0.26237(9) 0.0387(5) Uani 1 1 d . . . . .
C132 C 0.85194(14) 0.52760(11) 0.28198(10) 0.0386(5) Uani 1 1 d . . . . .
H132 H 0.821542 0.497602 0.285479 0.046 Uiso 1 1 calc R U . . .
C133 C 0.83656(14) 0.58278(11) 0.29664(9) 0.0360(5) Uani 1 1 d . . . . .
H133 H 0.795515 0.590211 0.308613 0.043 Uiso 1 1 calc R U . . .
C134 C 0.82811(16) 0.88555(12) 0.20554(10) 0.0417(6) Uani 1 1 d . . . . .
C135 C 0.92805(17) 0.45562(12) 0.24428(11) 0.0459(6) Uani 1 1 d . . . . .
C136 C 0.9923(2) 0.43425(14) 0.27330(13) 0.0583(8) Uani 1 1 d . . . . .
H13A H 1.002781 0.396012 0.262534 0.087 Uiso 1 1 calc R U . . .
H13B H 0.986065 0.433088 0.307211 0.087 Uiso 1 1 calc R U . . .
H13C H 1.028873 0.460109 0.268552 0.087 Uiso 1 1 calc R U . . .
C137 C 0.9373(2) 0.45935(15) 0.19057(12) 0.0597(9) Uani 1 1 d . . . . .
H13D H 0.948340 0.421658 0.178943 0.090 Uiso 1 1 calc R U . . .
H13E H 0.973197 0.485984 0.186140 0.090 Uiso 1 1 calc R U . . .
H13F H 0.896055 0.472776 0.172672 0.090 Uiso 1 1 calc R U . . .
C138 C 0.8713(2) 0.41262(12) 0.24980(14) 0.0571(8) Uani 1 1 d . . . . .
H13G H 0.882735 0.375563 0.237100 0.086 Uiso 1 1 calc R U . . .
H13H H 0.830098 0.426469 0.232179 0.086 Uiso 1 1 calc R U . . .
H13I H 0.865257 0.408710 0.283611 0.086 Uiso 1 1 calc R U . . .


_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 C58 2.028(2) . ?
Ir1 C35 2.033(2) . ?
Ir1 C12 2.040(2) . ?
Ir1 C24 2.091(2) . ?
Ir1 C47 2.098(2) . ?
Ir1 C1 2.107(2) . ?
N1 C12 1.371(3) . ?
N1 C7 1.382(3) . ?
N1 C6 1.427(3) . ?
N2 C7 1.322(3) . ?
N2 C8 1.351(4) . ?
N3 C12 1.364(3) . ?
N3 C11 1.390(3) . ?
N3 C13 1.441(3) . ?
N4 C19 1.137(4) . ?
N5 C30 1.370(3) . ?
N5 C35 1.390(3) . ?
N5 C29 1.424(3) . ?
N6 C30 1.323(3) . ?
N6 C31 1.355(4) . ?
N7 C35 1.368(3) . ?
N7 C34 1.386(3) . ?
N7 C36 1.442(3) . ?
N8 C42 1.131(5) . ?
N9 C58 1.376(3) . ?
N9 C53 1.380(3) . ?
N9 C52 1.430(3) . ?
N10 C53 1.326(4) . ?
N10 C54 1.352(4) . ?
N11 C58 1.370(3) . ?
N11 C57 1.387(3) . ?
N11 C59 1.430(3) . ?
N12 C65 1.136(5) . ?
C1 C2 1.389(3) . ?
C1 C6 1.396(3) . ?
C2 C3 1.402(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.384(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.391(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.390(4) . ?
C5 H5 0.9400 . ?
C7 C11 1.412(3) . ?
C8 C9 1.390(4) . ?
C8 C19 1.454(4) . ?
C9 C10 1.397(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9400 . ?
C13 C18 1.373(4) . ?
C13 C14 1.379(4) . ?
C14 C15 1.381(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.396(5) . ?
C15 H15 0.9400 . ?
C16 C17 1.389(5) . ?
C16 C20 1.541(4) . ?
C17 C18 1.394(4) . ?
C17 H17 0.9400 . ?
C18 H18 0.9400 . ?
C20 C23 1.524(8) . ?
C20 C22 1.539(6) . ?
C20 C21 1.540(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C22 H22C 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 C29 1.393(3) . ?
C24 C25 1.394(3) . ?
C25 C26 1.396(4) . ?
C25 H25 0.9400 . ?
C26 C27 1.389(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9400 . ?
C28 C29 1.399(4) . ?
C28 H28 0.9400 . ?
C30 C34 1.399(3) . ?
C31 C32 1.392(4) . ?
C31 C42 1.448(4) . ?
C32 C33 1.393(4) . ?
C32 H32 0.9400 . ?
C33 C34 1.373(4) . ?
C33 H33 0.9400 . ?
C36 C41 1.377(4) . ?
C36 C37 1.381(4) . ?
C37 C38 1.379(4) . ?
C37 H37 0.9400 . ?
C38 C39 1.393(4) . ?
C38 H38 0.9400 . ?
C39 C40 1.384(4) . ?
C39 C43 1.540(4) . ?
C40 C41 1.399(4) . ?
C40 H40 0.9400 . ?
C41 H41 0.9400 . ?
C43 C46 1.487(6) . ?
C43 C45 1.508(6) . ?
C43 C44 1.548(7) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C44 H44C 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 H45C 0.9700 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C47 C48 1.394(4) . ?
C47 C52 1.398(4) . ?
C48 C49 1.399(4) . ?
C48 H48 0.9400 . ?
C49 C50 1.387(5) . ?
C49 H49 0.9400 . ?
C50 C51 1.392(5) . ?
C50 H50 0.9400 . ?
C51 C52 1.390(4) . ?
C51 H51 0.9400 . ?
C53 C57 1.404(4) . ?
C54 C55 1.386(5) . ?
C54 C65 1.455(4) . ?
C55 C56 1.399(4) . ?
C55 H55 0.9400 . ?
C56 C57 1.382(4) . ?
C56 H56 0.9400 . ?
C59 C64 1.382(4) . ?
C59 C60 1.388(4) . ?
C60 C61 1.396(4) . ?
C60 H60 0.9400 . ?
C61 C62 1.389(4) . ?
C61 H61 0.9400 . ?
C62 C63 1.401(4) . ?
C62 C66 1.532(4) . ?
C63 C64 1.382(4) . ?
C63 H63 0.9400 . ?
C64 H64 0.9400 . ?
C66 C67 1.515(5) . ?
C66 C69 1.517(4) . ?
C66 C68 1.532(5) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
Ir2 C81 2.035(2) . ?
Ir2 C127 2.039(2) . ?
Ir2 C104 2.043(2) . ?
Ir2 C70 2.093(2) . ?
Ir2 C93 2.094(2) . ?
Ir2 C116 2.106(2) . ?
N13 C81 1.375(3) . ?
N13 C76 1.375(3) . ?
N13 C75 1.434(3) . ?
N14 C76 1.330(4) . ?
N14 C77 1.346(4) . ?
N15 C81 1.363(3) . ?
N15 C80 1.384(3) . ?
N15 C82 1.433(3) . ?
N16 C88 1.142(5) . ?
N17 C104 1.364(3) . ?
N17 C99 1.386(3) . ?
N17 C98 1.427(3) . ?
N18 C99 1.322(3) . ?
N18 C100 1.347(4) . ?
N19 C104 1.357(3) . ?
N19 C103 1.385(3) . ?
N19 C105 1.442(3) . ?
N20 C111 1.143(5) . ?
N21 C127 1.376(3) . ?
N21 C122 1.377(3) . ?
N21 C121 1.429(3) . ?
N22 C122 1.327(3) . ?
N22 C123 1.349(3) . ?
N23 C127 1.367(3) . ?
N23 C126 1.390(3) . ?
N23 C128 1.434(3) . ?
N24 C134 1.138(4) . ?
C70 C71 1.392(4) . ?
C70 C75 1.404(3) . ?
C71 C72 1.401(4) . ?
C71 H71 0.9400 . ?
C72 C73 1.382(4) . ?
C72 H72 0.9400 . ?
C73 C74 1.393(4) . ?
C73 H73 0.9400 . ?
C74 C75 1.385(4) . ?
C74 H74 0.9400 . ?
C76 C80 1.405(4) . ?
C77 C78 1.384(5) . ?
C77 C88 1.448(4) . ?
C78 C79 1.396(4) . ?
C78 H78 0.9400 . ?
C79 C80 1.384(4) . ?
C79 H79 0.9400 . ?
C82 C87 1.382(4) . ?
C82 C83 1.389(4) . ?
C83 C84 1.383(4) . ?
C83 H83 0.9400 . ?
C84 C85 1.392(4) . ?
C84 H84 0.9400 . ?
C85 C86 1.397(4) . ?
C85 C89 1.533(4) . ?
C86 C87 1.384(4) . ?
C86 H86 0.9400 . ?
C87 H87 0.9400 . ?
C89 C90 1.522(5) . ?
C89 C92 1.530(4) . ?
C89 C91 1.536(5) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C91 H91C 0.9700 . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C92 H92C 0.9700 . ?
C93 C94 1.394(3) . ?
C93 C98 1.399(3) . ?
C94 C95 1.399(4) . ?
C94 H94 0.9400 . ?
C95 C96 1.378(4) . ?
C95 H95 0.9400 . ?
C96 C97 1.395(4) . ?
C96 H96 0.9400 . ?
C97 C98 1.386(3) . ?
C97 H97 0.9400 . ?
C99 C103 1.408(3) . ?
C100 C101 1.389(4) . ?
C100 C111 1.448(4) . ?
C101 C102 1.393(4) . ?
C101 H101 0.9400 . ?
C102 C103 1.371(4) . ?
C102 H102 0.9400 . ?
C105 C110 1.373(4) . ?
C105 C106 1.387(4) . ?
C106 C107 1.382(4) . ?
C106 H106 0.9400 . ?
C107 C108 1.399(4) . ?
C107 H107 0.9400 . ?
C108 C109 1.391(4) . ?
C108 C112 1.536(4) . ?
C109 C110 1.403(3) . ?
C109 H109 0.9400 . ?
C110 H110 0.9400 . ?
C112 C115 1.518(6) . ?
C112 C114 1.525(5) . ?
C112 C113 1.532(5) . ?
C113 H11A 0.9700 . ?
C113 H11B 0.9700 . ?
C113 H11C 0.9700 . ?
C114 H11D 0.9700 . ?
C114 H11E 0.9700 . ?
C114 H11F 0.9700 . ?
C115 H11G 0.9700 . ?
C115 H11H 0.9700 . ?
C115 H11I 0.9700 . ?
C116 C117 1.390(3) . ?
C116 C121 1.411(3) . ?
C117 C118 1.403(4) . ?
C117 H117 0.9400 . ?
C118 C119 1.379(4) . ?
C118 H118 0.9400 . ?
C119 C120 1.394(4) . ?
C119 H119 0.9400 . ?
C120 C121 1.391(3) . ?
C120 H120 0.9400 . ?
C122 C126 1.407(3) . ?
C123 C124 1.393(4) . ?
C123 C134 1.454(4) . ?
C124 C125 1.400(4) . ?
C124 H124 0.9400 . ?
C125 C126 1.378(3) . ?
C125 H125 0.9400 . ?
C128 C129 1.378(4) . ?
C128 C133 1.384(4) . ?
C129 C130 1.388(4) . ?
C129 H129 0.9400 . ?
C130 C131 1.396(4) . ?
C130 H130 0.9400 . ?
C131 C132 1.387(4) . ?
C131 C135 1.539(4) . ?
C132 C133 1.393(4) . ?
C132 H132 0.9400 . ?
C133 H133 0.9400 . ?
C135 C136 1.530(4) . ?
C135 C137 1.535(4) . ?
C135 C138 1.538(5) . ?
C136 H13A 0.9700 . ?
C136 H13B 0.9700 . ?
C136 H13C 0.9700 . ?
C137 H13D 0.9700 . ?
C137 H13E 0.9700 . ?
C137 H13F 0.9700 . ?
C138 H13G 0.9700 . ?
C138 H13H 0.9700 . ?
C138 H13I 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
C58 Ir1 C35 103.75(10) . . ?
C58 Ir1 C12 100.40(9) . . ?
C35 Ir1 C12 100.20(9) . . ?
C58 Ir1 C24 91.40(9) . . ?
C35 Ir1 C24 78.53(9) . . ?
C12 Ir1 C24 168.05(9) . . ?
C58 Ir1 C47 78.42(10) . . ?
C35 Ir1 C47 170.47(9) . . ?
C12 Ir1 C47 88.41(9) . . ?
C24 Ir1 C47 92.20(9) . . ?
C58 Ir1 C1 171.00(10) . . ?
C35 Ir1 C1 85.21(9) . . ?
C12 Ir1 C1 78.47(9) . . ?
C24 Ir1 C1 89.58(9) . . ?
C47 Ir1 C1 92.60(10) . . ?
C12 N1 C7 110.88(19) . . ?
C12 N1 C6 117.90(19) . . ?
C7 N1 C6 131.2(2) . . ?
C7 N2 C8 113.3(2) . . ?
C12 N3 C11 110.62(19) . . ?
C12 N3 C13 127.6(2) . . ?
C11 N3 C13 121.2(2) . . ?
C30 N5 C35 111.2(2) . . ?
C30 N5 C29 132.2(2) . . ?
C35 N5 C29 116.5(2) . . ?
C30 N6 C31 113.0(2) . . ?
C35 N7 C34 110.4(2) . . ?
C35 N7 C36 129.1(2) . . ?
C34 N7 C36 120.3(2) . . ?
C58 N9 C53 110.6(2) . . ?
C58 N9 C52 116.9(2) . . ?
C53 N9 C52 132.3(2) . . ?
C53 N10 C54 113.5(3) . . ?
C58 N11 C57 110.5(2) . . ?
C58 N11 C59 126.6(2) . . ?
C57 N11 C59 122.1(2) . . ?
C2 C1 C6 115.9(2) . . ?
C2 C1 Ir1 129.30(19) . . ?
C6 C1 Ir1 114.72(16) . . ?
C1 C2 C3 121.4(2) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 H2 119.3 . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 117.8(2) . . ?
C6 C5 H5 121.1 . . ?
C4 C5 H5 121.1 . . ?
C5 C6 C1 124.4(2) . . ?
C5 C6 N1 122.3(2) . . ?
C1 C6 N1 113.3(2) . . ?
N2 C7 N1 128.2(2) . . ?
N2 C7 C11 125.6(2) . . ?
N1 C7 C11 106.1(2) . . ?
N2 C8 C9 125.8(2) . . ?
N2 C8 C19 114.2(2) . . ?
C9 C8 C19 120.0(2) . . ?
C8 C9 C10 119.6(2) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 115.6(2) . . ?
C11 C10 H10 122.2 . . ?
C9 C10 H10 122.2 . . ?
C10 C11 N3 133.7(2) . . ?
C10 C11 C7 120.0(2) . . ?
N3 C11 C7 106.3(2) . . ?
N3 C12 N1 106.06(19) . . ?
N3 C12 Ir1 138.40(17) . . ?
N1 C12 Ir1 115.48(16) . . ?
C18 C13 C14 120.7(2) . . ?
C18 C13 N3 120.8(2) . . ?
C14 C13 N3 118.4(2) . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 121.3(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C20 122.9(3) . . ?
C15 C16 C20 119.7(3) . . ?
C16 C17 C18 121.7(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C13 C18 C17 119.1(3) . . ?
C13 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
N4 C19 C8 178.8(5) . . ?
C23 C20 C22 108.9(4) . . ?
C23 C20 C21 109.3(4) . . ?
C22 C20 C21 110.0(4) . . ?
C23 C20 C16 111.9(4) . . ?
C22 C20 C16 108.1(3) . . ?
C21 C20 C16 108.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 115.6(2) . . ?
C29 C24 Ir1 115.09(17) . . ?
C25 C24 Ir1 129.24(19) . . ?
C24 C25 C26 121.6(2) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 120.7(2) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C26 C27 C28 119.8(2) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 117.6(3) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C24 C29 C28 124.6(2) . . ?
C24 C29 N5 113.9(2) . . ?
C28 C29 N5 121.5(2) . . ?
N6 C30 N5 128.2(2) . . ?
N6 C30 C34 125.6(2) . . ?
N5 C30 C34 106.1(2) . . ?
N6 C31 C32 125.4(3) . . ?
N6 C31 C42 114.9(2) . . ?
C32 C31 C42 119.7(3) . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 115.1(2) . . ?
C34 C33 H33 122.5 . . ?
C32 C33 H33 122.5 . . ?
C33 C34 N7 131.9(2) . . ?
C33 C34 C30 120.8(2) . . ?
N7 C34 C30 107.2(2) . . ?
N7 C35 N5 105.1(2) . . ?
N7 C35 Ir1 138.47(18) . . ?
N5 C35 Ir1 115.52(16) . . ?
C41 C36 C37 120.5(2) . . ?
C41 C36 N7 121.0(2) . . ?
C37 C36 N7 118.1(2) . . ?
C38 C37 C36 119.6(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 121.6(3) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 117.7(2) . . ?
C40 C39 C43 122.8(3) . . ?
C38 C39 C43 119.5(3) . . ?
C39 C40 C41 121.5(3) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C40 119.1(2) . . ?
C36 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
N8 C42 C31 177.5(4) . . ?
C46 C43 C45 110.0(4) . . ?
C46 C43 C39 109.9(3) . . ?
C45 C43 C39 112.7(3) . . ?
C46 C43 C44 112.5(5) . . ?
C45 C43 C44 104.7(4) . . ?
C39 C43 C44 106.9(3) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 116.0(2) . . ?
C48 C47 Ir1 129.10(19) . . ?
C52 C47 Ir1 114.92(18) . . ?
C47 C48 C49 121.4(2) . . ?
C47 C48 H48 119.3 . . ?
C49 C48 H48 119.3 . . ?
C50 C49 C48 120.4(3) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C51 120.1(3) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C52 C51 C50 117.7(3) . . ?
C52 C51 H51 121.2 . . ?
C50 C51 H51 121.2 . . ?
C51 C52 C47 124.3(2) . . ?
C51 C52 N9 122.3(2) . . ?
C47 C52 N9 113.4(2) . . ?
N10 C53 N9 128.2(3) . . ?
N10 C53 C57 125.3(2) . . ?
N9 C53 C57 106.5(2) . . ?
N10 C54 C55 125.7(3) . . ?
N10 C54 C65 115.1(3) . . ?
C55 C54 C65 119.2(3) . . ?
C54 C55 C56 119.7(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 115.4(3) . . ?
C57 C56 H56 122.3 . . ?
C55 C56 H56 122.3 . . ?
C56 C57 N11 133.1(3) . . ?
C56 C57 C53 120.4(3) . . ?
N11 C57 C53 106.5(2) . . ?
N11 C58 N9 105.8(2) . . ?
N11 C58 Ir1 137.89(18) . . ?
N9 C58 Ir1 116.23(17) . . ?
C64 C59 C60 120.5(3) . . ?
C64 C59 N11 119.1(2) . . ?
C60 C59 N11 120.2(2) . . ?
C59 C60 C61 119.2(2) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C62 C61 C60 121.6(3) . . ?
C62 C61 H61 119.2 . . ?
C60 C61 H61 119.2 . . ?
C61 C62 C63 117.5(3) . . ?
C61 C62 C66 122.8(3) . . ?
C63 C62 C66 119.7(2) . . ?
C64 C63 C62 121.7(3) . . ?
C64 C63 H63 119.1 . . ?
C62 C63 H63 119.1 . . ?
C63 C64 C59 119.5(3) . . ?
C63 C64 H64 120.3 . . ?
C59 C64 H64 120.3 . . ?
N12 C65 C54 179.6(5) . . ?
C67 C66 C69 108.7(3) . . ?
C67 C66 C62 112.5(3) . . ?
C69 C66 C62 110.1(3) . . ?
C67 C66 C68 108.9(3) . . ?
C69 C66 C68 108.7(3) . . ?
C62 C66 C68 107.9(3) . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C81 Ir2 C127 101.15(9) . . ?
C81 Ir2 C104 104.62(9) . . ?
C127 Ir2 C104 100.18(9) . . ?
C81 Ir2 C70 78.65(9) . . ?
C127 Ir2 C70 89.10(9) . . ?
C104 Ir2 C70 169.23(9) . . ?
C81 Ir2 C93 89.82(9) . . ?
C127 Ir2 C93 168.91(9) . . ?
C104 Ir2 C93 78.36(9) . . ?
C70 Ir2 C93 91.48(9) . . ?
C81 Ir2 C116 171.65(10) . . ?
C127 Ir2 C116 78.38(9) . . ?
C104 Ir2 C116 83.62(9) . . ?
C70 Ir2 C116 93.00(9) . . ?
C93 Ir2 C116 90.53(9) . . ?
C81 N13 C76 110.7(2) . . ?
C81 N13 C75 117.3(2) . . ?
C76 N13 C75 132.0(2) . . ?
C76 N14 C77 113.5(3) . . ?
C81 N15 C80 110.4(2) . . ?
C81 N15 C82 128.0(2) . . ?
C80 N15 C82 121.6(2) . . ?
C104 N17 C99 110.93(19) . . ?
C104 N17 C98 118.1(2) . . ?
C99 N17 C98 131.0(2) . . ?
C99 N18 C100 113.2(2) . . ?
C104 N19 C103 110.24(19) . . ?
C104 N19 C105 129.5(2) . . ?
C103 N19 C105 120.0(2) . . ?
C127 N21 C122 110.91(19) . . ?
C127 N21 C121 117.38(19) . . ?
C122 N21 C121 131.6(2) . . ?
C122 N22 C123 113.1(2) . . ?
C127 N23 C126 110.70(19) . . ?
C127 N23 C128 127.4(2) . . ?
C126 N23 C128 121.45(19) . . ?
C71 C70 C75 115.6(2) . . ?
C71 C70 Ir2 129.34(18) . . ?
C75 C70 Ir2 115.02(17) . . ?
C70 C71 C72 121.5(2) . . ?
C70 C71 H71 119.2 . . ?
C72 C71 H71 119.2 . . ?
C73 C72 C71 120.5(2) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C72 C73 C74 120.0(3) . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C75 C74 C73 117.9(3) . . ?
C75 C74 H74 121.0 . . ?
C73 C74 H74 121.0 . . ?
C74 C75 C70 124.3(2) . . ?
C74 C75 N13 122.5(2) . . ?
C70 C75 N13 113.1(2) . . ?
N14 C76 N13 128.5(3) . . ?
N14 C76 C80 125.2(2) . . ?
N13 C76 C80 106.3(2) . . ?
N14 C77 C78 125.9(3) . . ?
N14 C77 C88 114.9(3) . . ?
C78 C77 C88 119.2(3) . . ?
C77 C78 C79 119.9(2) . . ?
C77 C78 H78 120.0 . . ?
C79 C78 H78 120.0 . . ?
C80 C79 C78 115.3(3) . . ?
C80 C79 H79 122.4 . . ?
C78 C79 H79 122.4 . . ?
C79 C80 N15 133.1(3) . . ?
C79 C80 C76 120.2(2) . . ?
N15 C80 C76 106.6(2) . . ?
N15 C81 N13 105.98(19) . . ?
N15 C81 Ir2 138.06(18) . . ?
N13 C81 Ir2 115.88(17) . . ?
C87 C82 C83 120.3(2) . . ?
C87 C82 N15 120.2(2) . . ?
C83 C82 N15 119.3(2) . . ?
C84 C83 C82 119.6(2) . . ?
C84 C83 H83 120.2 . . ?
C82 C83 H83 120.2 . . ?
C83 C84 C85 121.6(2) . . ?
C83 C84 H84 119.2 . . ?
C85 C84 H84 119.2 . . ?
C84 C85 C86 117.2(3) . . ?
C84 C85 C89 122.1(2) . . ?
C86 C85 C89 120.6(2) . . ?
C87 C86 C85 122.1(3) . . ?
C87 C86 H86 119.0 . . ?
C85 C86 H86 119.0 . . ?
C82 C87 C86 119.2(2) . . ?
C82 C87 H87 120.4 . . ?
C86 C87 H87 120.4 . . ?
N16 C88 C77 179.0(4) . . ?
C90 C89 C92 109.3(3) . . ?
C90 C89 C85 111.9(3) . . ?
C92 C89 C85 110.9(2) . . ?
C90 C89 C91 108.5(3) . . ?
C92 C89 C91 107.9(3) . . ?
C85 C89 C91 108.2(3) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C94 C93 C98 115.6(2) . . ?
C94 C93 Ir2 129.48(18) . . ?
C98 C93 Ir2 114.95(16) . . ?
C93 C94 C95 121.4(2) . . ?
C93 C94 H94 119.3 . . ?
C95 C94 H94 119.3 . . ?
C96 C95 C94 120.7(2) . . ?
C96 C95 H95 119.6 . . ?
C94 C95 H95 119.6 . . ?
C95 C96 C97 120.0(2) . . ?
C95 C96 H96 120.0 . . ?
C97 C96 H96 120.0 . . ?
C98 C97 C96 117.6(2) . . ?
C98 C97 H97 121.2 . . ?
C96 C97 H97 121.2 . . ?
C97 C98 C93 124.7(2) . . ?
C97 C98 N17 122.6(2) . . ?
C93 C98 N17 112.74(19) . . ?
N18 C99 N17 129.1(2) . . ?
N18 C99 C103 125.4(2) . . ?
N17 C99 C103 105.4(2) . . ?
N18 C100 C101 125.5(3) . . ?
N18 C100 C111 116.5(3) . . ?
C101 C100 C111 117.9(3) . . ?
C100 C101 C102 120.2(3) . . ?
C100 C101 H101 119.9 . . ?
C102 C101 H101 119.9 . . ?
C103 C102 C101 115.0(2) . . ?
C103 C102 H102 122.5 . . ?
C101 C102 H102 122.5 . . ?
C102 C103 N19 132.5(2) . . ?
C102 C103 C99 120.6(2) . . ?
N19 C103 C99 106.9(2) . . ?
N19 C104 N17 106.5(2) . . ?
N19 C104 Ir2 137.71(18) . . ?
N17 C104 Ir2 114.83(16) . . ?
C110 C105 C106 120.6(2) . . ?
C110 C105 N19 121.2(2) . . ?
C106 C105 N19 117.8(2) . . ?
C107 C106 C105 119.2(3) . . ?
C107 C106 H106 120.4 . . ?
C105 C106 H106 120.4 . . ?
C106 C107 C108 122.0(3) . . ?
C106 C107 H107 119.0 . . ?
C108 C107 H107 119.0 . . ?
C109 C108 C107 117.3(2) . . ?
C109 C108 C112 123.2(3) . . ?
C107 C108 C112 119.5(3) . . ?
C108 C109 C110 121.4(2) . . ?
C108 C109 H109 119.3 . . ?
C110 C109 H109 119.3 . . ?
C105 C110 C109 119.4(2) . . ?
C105 C110 H110 120.3 . . ?
C109 C110 H110 120.3 . . ?
N20 C111 C100 176.7(4) . . ?
C115 C112 C114 108.4(3) . . ?
C115 C112 C113 107.2(3) . . ?
C114 C112 C113 111.0(4) . . ?
C115 C112 C108 112.6(3) . . ?
C114 C112 C108 108.0(3) . . ?
C113 C112 C108 109.7(3) . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C112 C114 H11D 109.5 . . ?
C112 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
C112 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C112 C115 H11G 109.5 . . ?
C112 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
C112 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
C117 C116 C121 115.6(2) . . ?
C117 C116 Ir2 129.55(18) . . ?
C121 C116 Ir2 114.77(16) . . ?
C116 C117 C118 121.6(2) . . ?
C116 C117 H117 119.2 . . ?
C118 C117 H117 119.2 . . ?
C119 C118 C117 120.5(2) . . ?
C119 C118 H118 119.8 . . ?
C117 C118 H118 119.8 . . ?
C118 C119 C120 120.4(2) . . ?
C118 C119 H119 119.8 . . ?
C120 C119 H119 119.8 . . ?
C121 C120 C119 117.6(2) . . ?
C121 C120 H120 121.2 . . ?
C119 C120 H120 121.2 . . ?
C120 C121 C116 124.3(2) . . ?
C120 C121 N21 122.5(2) . . ?
C116 C121 N21 113.2(2) . . ?
N22 C122 N21 128.0(2) . . ?
N22 C122 C126 125.6(2) . . ?
N21 C122 C126 106.4(2) . . ?
N22 C123 C124 126.0(2) . . ?
N22 C123 C134 115.1(2) . . ?
C124 C123 C134 118.9(2) . . ?
C123 C124 C125 119.4(2) . . ?
C123 C124 H124 120.3 . . ?
C125 C124 H124 120.3 . . ?
C126 C125 C124 115.5(2) . . ?
C126 C125 H125 122.2 . . ?
C124 C125 H125 122.2 . . ?
C125 C126 N23 133.5(2) . . ?
C125 C126 C122 120.3(2) . . ?
N23 C126 C122 106.3(2) . . ?
N23 C127 N21 105.63(19) . . ?
N23 C127 Ir2 138.15(17) . . ?
N21 C127 Ir2 116.14(16) . . ?
C129 C128 C133 120.1(2) . . ?
C129 C128 N23 118.9(2) . . ?
C133 C128 N23 120.8(2) . . ?
C128 C129 C130 120.2(3) . . ?
C128 C129 H129 119.9 . . ?
C130 C129 H129 119.9 . . ?
C129 C130 C131 121.0(3) . . ?
C129 C130 H130 119.5 . . ?
C131 C130 H130 119.5 . . ?
C132 C131 C130 117.7(2) . . ?
C132 C131 C135 122.9(3) . . ?
C130 C131 C135 119.4(3) . . ?
C131 C132 C133 121.8(2) . . ?
C131 C132 H132 119.1 . . ?
C133 C132 H132 119.1 . . ?
C128 C133 C132 119.2(2) . . ?
C128 C133 H133 120.4 . . ?
C132 C133 H133 120.4 . . ?
N24 C134 C123 179.1(3) . . ?
C136 C135 C137 110.5(3) . . ?
C136 C135 C138 109.1(3) . . ?
C137 C135 C138 107.8(3) . . ?
C136 C135 C131 109.2(2) . . ?
C137 C135 C131 109.0(2) . . ?
C138 C135 C131 111.2(3) . . ?
C135 C136 H13A 109.5 . . ?
C135 C136 H13B 109.5 . . ?
H13A C136 H13B 109.5 . . ?
C135 C136 H13C 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C135 C137 H13D 109.5 . . ?
C135 C137 H13E 109.5 . . ?
H13D C137 H13E 109.5 . . ?
C135 C137 H13F 109.5 . . ?
H13D C137 H13F 109.5 . . ?
H13E C137 H13F 109.5 . . ?
C135 C138 H13G 109.5 . . ?
C135 C138 H13H 109.5 . . ?
H13G C138 H13H 109.5 . . ?
C135 C138 H13I 109.5 . . ?
H13G C138 H13I 109.5 . . ?
H13H C138 H13I 109.5 . . ?

_refine_diff_density_max         0.982
_refine_diff_density_min         -0.811
_refine_diff_density_rms         0.066




