# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_5_a
_database_code_depnum_ccdc_archive 'CCDC 2493844'
loop_
_audit_author_name
_audit_author_address
'Guowei Ni'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2025-12-02 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C144 H160 Cl12 Ir2 N12'
_chemical_formula_moiety         'C138 H148 Ir2 N12, 6 [CH2Cl2]'
_chemical_formula_weight         2868.63
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   24.7568(17)
_cell_length_b                   23.5695(18)
_cell_length_c                   28.5975(19)
_cell_angle_alpha                90
_cell_angle_beta                 108.311(2)
_cell_angle_gamma                90
_cell_volume                     15841.9(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    253(2)
_cell_measurement_reflns_used    9552
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      74.7
_cell_measurement_wavelength     1.54178
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             5864
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    5.424
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6524
_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   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      253(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            131736
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_theta_min         3.41
_diffrn_reflns_theta_max         74.848
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       33
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16248
_reflns_number_gt                14465
_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-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_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)+(0.0528P)²+4.9457P] 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_number_reflns         16248
_refine_ls_number_parameters     1114
_refine_ls_number_restraints     2335
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0318
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0881
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.985
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_extinction_coef       0.000115(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^

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'
Cl Cl 0.3639 0.7018 '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'

_geom_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.
;
_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_
_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 0.69532(2) 0.40651(2) 0.70838(2) 0.05376(5) Uani 1 1 d . . . . .
N1 N 0.59434(8) 0.36919(7) 0.73256(7) 0.0489(4) Uani 1 1 d . . . . .
N2 N 0.59510(9) 0.46106(7) 0.73811(7) 0.0547(4) Uani 1 1 d . . . . .
N3 N 0.67155(9) 0.50906(9) 0.64805(7) 0.0606(5) Uani 1 1 d . . . . .
N4 N 0.73806(9) 0.53471(10) 0.71452(7) 0.0651(5) Uani 1 1 d . . . . .
C71 C 0.66847(10) 0.32309(10) 0.71131(8) 0.0539(5) Uani 1 1 d . . . . .
C73 C 0.69158(11) 0.27347(13) 0.69944(10) 0.0667(6) Uani 1 1 d . . . . .
H73 H 0.725319 0.275510 0.691709 0.080 Uiso 1 1 calc R U . . .
C74 C 0.66595(14) 0.22104(12) 0.69873(11) 0.0754(7) Uani 1 1 d . . . . .
H74 H 0.682479 0.188735 0.690420 0.090 Uiso 1 1 calc R U . . .
C75 C 0.61634(14) 0.21657(11) 0.71024(13) 0.0787(8) Uani 1 1 d . . . . .
H75 H 0.599308 0.181319 0.709809 0.094 Uiso 1 1 calc R U . . .
C76 C 0.59168(12) 0.26479(10) 0.72250(11) 0.0667(6) Uani 1 1 d . . . . .
H76 H 0.558236 0.262184 0.730655 0.080 Uiso 1 1 calc R U . . .
C77 C 0.61748(10) 0.31682(9) 0.72246(8) 0.0518(4) Uani 1 1 d . . . . .
C78 C 0.62540(10) 0.41701(9) 0.72995(8) 0.0506(4) Uani 1 1 d . . . . .
C79 C 0.54433(9) 0.38349(8) 0.74245(8) 0.0491(4) Uani 1 1 d . . . . .
C80 C 0.500000 0.35202(12) 0.750000 0.0499(6) Uani 1 2 d S T P . .
H80 H 0.500002 0.312563 0.750001 0.060 Uiso 1 2 calc R U P . .
C72 C 0.500000 0.47453(12) 0.750000 0.0578(7) Uani 1 2 d S T P . .
H72 H 0.500001 0.513988 0.750002 0.069 Uiso 1 2 calc R U P . .
C11 C 0.54468(11) 0.44328(8) 0.74454(8) 0.0535(5) Uani 1 1 d . . . . .
C12 C 0.61215(15) 0.52025(11) 0.74178(12) 0.0779(8) Uani 1 1 d . . . . .
H12A H 0.601518 0.538119 0.767763 0.117 Uiso 1 1 calc R U . . .
H12B H 0.593575 0.539089 0.711180 0.117 Uiso 1 1 calc R U . . .
H12C H 0.652638 0.522686 0.748832 0.117 Uiso 1 1 calc R U . . .
C13 C 0.64150(11) 0.41350(11) 0.63616(8) 0.0572(5) Uani 1 1 d . . . . .
C14 C 0.61204(12) 0.37072(12) 0.60494(9) 0.0664(6) Uani 1 1 d . . . . .
H14 H 0.614053 0.334035 0.617335 0.080 Uiso 1 1 calc R U . . .
C15 C 0.57954(16) 0.38011(15) 0.55584(10) 0.0800(8) Uani 1 1 d . . . . .
C16 C 0.57409(18) 0.43487(16) 0.53884(10) 0.0965(12) Uani 1 1 d . . . . .
H16 H 0.551349 0.442259 0.506746 0.116 Uiso 1 1 calc R U . . .
C17 C 0.60194(16) 0.47999(14) 0.56864(9) 0.0859(10) Uani 1 1 d . . . . .
H17 H 0.597474 0.517066 0.556917 0.103 Uiso 1 1 calc R U . . .
C18 C 0.63625(11) 0.46786(12) 0.61595(8) 0.0623(6) Uani 1 1 d . . . . .
C19 C 0.70624(10) 0.48911(11) 0.69256(8) 0.0594(5) Uani 1 1 d . . . . .
C20 C 0.68018(11) 0.56666(12) 0.64242(9) 0.0629(6) Uani 1 1 d . . . . .
C21 C 0.65590(14) 0.60708(13) 0.60626(11) 0.0731(7) Uani 1 1 d . . . . .
H21 H 0.627197 0.596934 0.577688 0.088 Uiso 1 1 calc R U . . .
C22 C 0.67517(15) 0.66242(13) 0.61356(12) 0.0805(8) Uani 1 1 d . . . . .
C23 C 0.71955(16) 0.67794(14) 0.65577(12) 0.0814(8) Uani 1 1 d . . . . .
C24 C 0.74352(14) 0.63774(13) 0.69170(11) 0.0764(8) Uani 1 1 d . . . . .
H24 H 0.772853 0.647575 0.719942 0.092 Uiso 1 1 calc R U . . .
C25 C 0.72313(13) 0.58299(12) 0.68481(10) 0.0665(6) Uani 1 1 d . . . . .
C26 C 0.7768(6) 0.5417(7) 0.7634(6) 0.0627(19) Uani 0.5 1 d . U P A 1
C27 C 0.7644(4) 0.5748(5) 0.7993(4) 0.0663(17) Uani 0.5 1 d . U P A 1
H27 H 0.729309 0.592650 0.792974 0.080 Uiso 0.5 1 calc R U P A 1
C28 C 0.8058(3) 0.5799(4) 0.8443(3) 0.0711(16) Uani 0.5 1 d . U P A 1
H28 H 0.798495 0.602731 0.868141 0.085 Uiso 0.5 1 calc R U P A 1
C29 C 0.8582(5) 0.5525(4) 0.8560(4) 0.0790(18) Uani 0.5 1 d . U P A 1
C30 C 0.8690(5) 0.5209(4) 0.8205(4) 0.0848(18) Uani 0.5 1 d . U P A 1
H30 H 0.904078 0.502972 0.827011 0.102 Uiso 0.5 1 calc R U P A 1
C31 C 0.8277(5) 0.5149(4) 0.7736(4) 0.0767(19) Uani 0.5 1 d . U P A 1
H31 H 0.835431 0.492426 0.749741 0.092 Uiso 0.5 1 calc R U P A 1
C32 C 0.5514(5) 0.3285(6) 0.5231(5) 0.095(2) Uani 0.5 1 d D U P B 1
C33 C 0.5969(4) 0.2834(5) 0.5262(4) 0.129(3) Uani 0.5 1 d D U P B 1
H33A H 0.579866 0.251366 0.506273 0.194 Uiso 0.5 1 calc R U P B 1
H33B H 0.613290 0.271503 0.559805 0.194 Uiso 0.5 1 calc R U P B 1
H33C H 0.626078 0.299039 0.514502 0.194 Uiso 0.5 1 calc R U P B 1
C34 C 0.5202(5) 0.3472(6) 0.4702(3) 0.120(3) Uani 0.5 1 d D U P B 1
H34A H 0.497785 0.316273 0.452354 0.180 Uiso 0.5 1 calc R U P B 1
H34B H 0.547473 0.358388 0.454351 0.180 Uiso 0.5 1 calc R U P B 1
H34C H 0.495794 0.378711 0.470635 0.180 Uiso 0.5 1 calc R U P B 1
C35 C 0.5079(4) 0.3013(4) 0.5450(3) 0.102(2) Uani 0.5 1 d D U P B 1
H35A H 0.490867 0.268789 0.525748 0.153 Uiso 0.5 1 calc R U P B 1
H35B H 0.478829 0.328435 0.544624 0.153 Uiso 0.5 1 calc R U P B 1
H35C H 0.526899 0.289715 0.578335 0.153 Uiso 0.5 1 calc R U P B 1
C38 C 0.9021(4) 0.5599(4) 0.9071(3) 0.101(2) Uani 0.5 1 d D U P A 1
C39 C 0.9149(6) 0.6223(4) 0.9174(4) 0.142(4) Uani 0.5 1 d D U P A 1
H39A H 0.950426 0.626464 0.943280 0.213 Uiso 0.5 1 calc R U P A 1
H39B H 0.885052 0.639476 0.927318 0.213 Uiso 0.5 1 calc R U P A 1
H39C H 0.917331 0.640611 0.888134 0.213 Uiso 0.5 1 calc R U P A 1
C40 C 0.9543(5) 0.5242(6) 0.9136(5) 0.138(3) Uani 0.5 1 d D U P A 1
H40A H 0.978913 0.527157 0.946960 0.208 Uiso 0.5 1 calc R U P A 1
H40B H 0.974062 0.537352 0.891617 0.208 Uiso 0.5 1 calc R U P A 1
H40C H 0.943340 0.485331 0.906268 0.208 Uiso 0.5 1 calc R U P A 1
C41 C 0.8747(5) 0.5391(7) 0.9454(4) 0.136(4) Uani 0.5 1 d D U P A 1
H41A H 0.902659 0.539138 0.977460 0.205 Uiso 0.5 1 calc R U P A 1
H41B H 0.860472 0.501279 0.937188 0.205 Uiso 0.5 1 calc R U P A 1
H41C H 0.843931 0.563857 0.945349 0.205 Uiso 0.5 1 calc R U P A 1
C26A C 0.7850(6) 0.5314(6) 0.7602(5) 0.063(2) Uani 0.5 1 d . U P A 2
C27A C 0.7799(4) 0.5666(5) 0.7970(5) 0.0702(19) Uani 0.5 1 d . U P A 2
H27A H 0.747120 0.588016 0.792704 0.084 Uiso 0.5 1 calc R U P A 2
C28A C 0.8262(4) 0.5695(4) 0.8423(4) 0.0788(18) Uani 0.5 1 d . U P A 2
H28A H 0.822865 0.592740 0.867523 0.095 Uiso 0.5 1 calc R U P A 2
C29A C 0.8737(4) 0.5398(4) 0.8490(4) 0.0834(19) Uani 0.5 1 d . U P A 2
C30A C 0.8757(5) 0.5036(4) 0.8121(4) 0.0845(18) Uani 0.5 1 d . U P A 2
H30A H 0.907395 0.480254 0.817853 0.101 Uiso 0.5 1 calc R U P A 2
C31A C 0.8336(5) 0.4994(4) 0.7667(4) 0.0722(17) Uani 0.5 1 d . U P A 2
H31A H 0.837895 0.476104 0.741810 0.087 Uiso 0.5 1 calc R U P A 2
C32A C 0.5542(5) 0.3310(6) 0.5221(5) 0.102(2) Uani 0.5 1 d D U P B 2
C33A C 0.4981(5) 0.3482(6) 0.4831(4) 0.130(3) Uani 0.5 1 d D U P B 2
H33D H 0.480902 0.315400 0.464422 0.194 Uiso 0.5 1 calc R U P B 2
H33E H 0.505660 0.376039 0.461498 0.194 Uiso 0.5 1 calc R U P B 2
H33F H 0.472709 0.363864 0.499130 0.194 Uiso 0.5 1 calc R U P B 2
C34A C 0.5956(5) 0.3136(5) 0.4949(5) 0.148(3) Uani 0.5 1 d D U P B 2
H34D H 0.584675 0.277308 0.479569 0.222 Uiso 0.5 1 calc R U P B 2
H34E H 0.633364 0.311140 0.517837 0.222 Uiso 0.5 1 calc R U P B 2
H34F H 0.594915 0.341339 0.470136 0.222 Uiso 0.5 1 calc R U P B 2
C35A C 0.5422(7) 0.2803(5) 0.5505(4) 0.165(4) Uani 0.5 1 d D U P B 2
H35D H 0.554610 0.246109 0.538695 0.247 Uiso 0.5 1 calc R U P B 2
H35E H 0.502098 0.277972 0.545693 0.247 Uiso 0.5 1 calc R U P B 2
H35F H 0.562339 0.284811 0.584926 0.247 Uiso 0.5 1 calc R U P B 2
C38A C 0.9222(4) 0.5468(4) 0.8976(4) 0.107(2) Uani 0.5 1 d D U P A 2
C39A C 0.9478(6) 0.6051(5) 0.8978(4) 0.139(4) Uani 0.5 1 d D U P A 2
H39D H 0.974593 0.612567 0.929646 0.208 Uiso 0.5 1 calc R U P A 2
H39E H 0.918101 0.633111 0.890558 0.208 Uiso 0.5 1 calc R U P A 2
H39F H 0.966784 0.606703 0.873296 0.208 Uiso 0.5 1 calc R U P A 2
C40A C 0.9710(5) 0.5042(6) 0.9012(6) 0.153(4) Uani 0.5 1 d D U P A 2
H40D H 0.960385 0.467411 0.909707 0.229 Uiso 0.5 1 calc R U P A 2
H40E H 1.004915 0.516660 0.926089 0.229 Uiso 0.5 1 calc R U P A 2
H40F H 0.977928 0.502225 0.870050 0.229 Uiso 0.5 1 calc R U P A 2
C41A C 0.9045(5) 0.5300(8) 0.9415(4) 0.142(4) Uani 0.5 1 d D U P A 2
H41D H 0.937099 0.530650 0.970619 0.213 Uiso 0.5 1 calc R U P A 2
H41E H 0.888682 0.492513 0.936626 0.213 Uiso 0.5 1 calc R U P A 2
H41F H 0.876506 0.556282 0.945259 0.213 Uiso 0.5 1 calc R U P A 2
C36 C 0.6480(2) 0.70686(17) 0.57468(16) 0.1159(15) Uani 1 1 d . . . . .
H36A H 0.676919 0.725120 0.564258 0.174 Uiso 1 1 calc R U . . .
H36B H 0.628807 0.734608 0.588327 0.174 Uiso 1 1 calc R U . . .
H36C H 0.621046 0.688886 0.546918 0.174 Uiso 1 1 calc R U . . .
C37 C 0.7403(2) 0.73828(15) 0.66368(16) 0.1051(12) Uani 1 1 d . . . . .
H37A H 0.771887 0.740664 0.693483 0.158 Uiso 1 1 calc R U . . .
H37B H 0.710131 0.762384 0.666267 0.158 Uiso 1 1 calc R U . . .
H37C H 0.752197 0.750269 0.636354 0.158 Uiso 1 1 calc R U . . .
N5 N 0.8090(4) 0.3819(4) 0.7722(3) 0.0688(14) Uani 0.55 1 d D U P C 1
N6 N 0.7602(4) 0.4015(5) 0.8221(3) 0.0625(13) Uani 0.55 1 d D U P C 1
C42 C 0.76382(13) 0.38315(16) 0.68452(12) 0.0768(7) Uani 0.55 1 d D U P C 1
C43 C 0.7676(5) 0.3862(5) 0.6368(3) 0.0926(19) Uani 0.55 1 d D U P C 1
H43 H 0.735656 0.396574 0.610888 0.111 Uiso 0.55 1 calc R U P C 1
C44 C 0.8183(4) 0.3740(5) 0.6273(3) 0.1143(18) Uani 0.55 1 d D U P C 1
C45 C 0.8657(4) 0.3644(4) 0.6667(3) 0.1098(19) Uani 0.55 1 d D U P C 1
H45 H 0.899891 0.356658 0.660805 0.132 Uiso 0.55 1 calc R U P C 1
C46 C 0.8651(4) 0.3657(4) 0.7154(3) 0.0980(18) Uani 0.55 1 d D U P C 1
H46 H 0.898054 0.358996 0.741443 0.118 Uiso 0.55 1 calc R U P C 1
C47 C 0.8140(4) 0.3772(5) 0.7237(3) 0.0799(16) Uani 0.55 1 d D U P C 1
C48 C 0.7553(5) 0.3971(12) 0.7733(4) 0.0612(15) Uani 0.55 1 d D U P C 1
C49 C 0.8458(4) 0.3741(4) 0.8209(3) 0.0760(15) Uani 0.55 1 d D U P C 1
C50 C 0.9027(4) 0.3574(4) 0.8409(3) 0.0916(18) Uani 0.55 1 d D U P C 1
H50 H 0.924516 0.348300 0.820679 0.110 Uiso 0.55 1 calc R U P C 1
C51 C 0.9257(4) 0.3548(4) 0.8922(3) 0.0969(18) Uani 0.55 1 d D U P C 1
C52 C 0.8922(4) 0.3647(5) 0.9234(3) 0.0924(18) Uani 0.55 1 d D U P C 1
C53 C 0.8364(4) 0.3825(5) 0.9031(3) 0.0797(17) Uani 0.55 1 d D U P C 1
H53 H 0.814398 0.392150 0.923027 0.096 Uiso 0.55 1 calc R U P C 1
C54 C 0.8144(4) 0.3856(6) 0.8524(3) 0.0718(15) Uani 0.55 1 d D U P C 1
C55 C 0.7148(4) 0.4144(5) 0.8419(5) 0.0612(13) Uani 0.55 1 d D U P C 1
C56 C 0.7125(3) 0.4663(4) 0.8635(3) 0.0764(15) Uani 0.55 1 d D U P C 1
H56 H 0.740163 0.493686 0.865493 0.092 Uiso 0.55 1 calc R U P C 1
C57 C 0.6677(3) 0.4772(4) 0.8824(3) 0.0831(15) Uani 0.55 1 d D U P C 1
H57 H 0.666003 0.512352 0.896703 0.100 Uiso 0.55 1 calc R U P C 1
C58 C 0.6258(3) 0.4374(4) 0.8806(3) 0.0771(14) Uani 0.55 1 d D U P C 1
C59 C 0.6284(4) 0.3877(4) 0.8566(4) 0.0704(15) Uani 0.55 1 d D U P C 1
H59 H 0.599567 0.361188 0.852707 0.085 Uiso 0.55 1 calc R U P C 1
C60 C 0.6727(4) 0.3753(5) 0.8376(4) 0.0607(15) Uani 0.55 1 d D U P C 1
H60 H 0.673428 0.340708 0.822103 0.073 Uiso 0.55 1 calc R U P C 1
C61 C 0.8207(4) 0.3716(5) 0.5740(3) 0.145(2) Uani 0.55 1 d D U P C 1
C62 C 0.7616(5) 0.3782(7) 0.5341(4) 0.168(3) Uani 0.55 1 d D U P C 1
H62A H 0.764864 0.368906 0.502391 0.252 Uiso 0.55 1 calc R U P C 1
H62B H 0.748734 0.416608 0.533832 0.252 Uiso 0.55 1 calc R U P C 1
H62C H 0.734824 0.353028 0.541384 0.252 Uiso 0.55 1 calc R U P C 1
C63 C 0.8430(6) 0.3126(5) 0.5634(5) 0.178(3) Uani 0.55 1 d D U P C 1
H63A H 0.845828 0.312417 0.530654 0.267 Uiso 0.55 1 calc R U P C 1
H63B H 0.817019 0.283484 0.566129 0.267 Uiso 0.55 1 calc R U P C 1
H63C H 0.879775 0.305605 0.586739 0.267 Uiso 0.55 1 calc R U P C 1
C64 C 0.8638(6) 0.4162(6) 0.5699(5) 0.184(4) Uani 0.55 1 d D U P C 1
H64A H 0.867845 0.414595 0.537637 0.276 Uiso 0.55 1 calc R U P C 1
H64B H 0.899939 0.408727 0.594178 0.276 Uiso 0.55 1 calc R U P C 1
H64C H 0.850787 0.453204 0.575377 0.276 Uiso 0.55 1 calc R U P C 1
C65 C 0.9880(4) 0.3379(6) 0.9134(5) 0.129(3) Uani 0.55 1 d D U P C 1
H65A H 1.007284 0.364254 0.938749 0.193 Uiso 0.55 1 calc R U P C 1
H65B H 1.005324 0.338235 0.887791 0.193 Uiso 0.55 1 calc R U P C 1
H65C H 0.990530 0.300435 0.927203 0.193 Uiso 0.55 1 calc R U P C 1
C66 C 0.9174(5) 0.3631(8) 0.9795(3) 0.123(3) Uani 0.55 1 d D U P C 1
H66A H 0.891751 0.381298 0.993967 0.184 Uiso 0.55 1 calc R U P C 1
H66B H 0.953241 0.382655 0.989480 0.184 Uiso 0.55 1 calc R U P C 1
H66C H 0.923028 0.324405 0.990409 0.184 Uiso 0.55 1 calc R U P C 1
C67 C 0.5765(4) 0.4524(4) 0.9022(3) 0.0958(17) Uani 0.55 1 d D U P C 1
C68 C 0.5558(5) 0.5125(5) 0.8855(4) 0.125(3) Uani 0.55 1 d D U P C 1
H68A H 0.522975 0.520982 0.895348 0.187 Uiso 0.55 1 calc R U P C 1
H68B H 0.545887 0.515061 0.850329 0.187 Uiso 0.55 1 calc R U P C 1
H68C H 0.585467 0.539228 0.900466 0.187 Uiso 0.55 1 calc R U P C 1
C69 C 0.6023(7) 0.4516(6) 0.9584(4) 0.129(3) Uani 0.55 1 d D U P C 1
H69A H 0.574229 0.463862 0.973018 0.193 Uiso 0.55 1 calc R U P C 1
H69B H 0.634436 0.476659 0.968289 0.193 Uiso 0.55 1 calc R U P C 1
H69C H 0.614274 0.413739 0.969233 0.193 Uiso 0.55 1 calc R U P C 1
C70 C 0.5268(6) 0.4105(6) 0.8842(6) 0.125(3) Uani 0.55 1 d D U P C 1
H70A H 0.495928 0.422812 0.895355 0.187 Uiso 0.55 1 calc R U P C 1
H70B H 0.538961 0.373455 0.897090 0.187 Uiso 0.55 1 calc R U P C 1
H70C H 0.514242 0.409190 0.848835 0.187 Uiso 0.55 1 calc R U P C 1
N5A N 0.8099(5) 0.3689(5) 0.7674(3) 0.0698(16) Uani 0.45 1 d D U P C 2
N6A N 0.7676(5) 0.3933(7) 0.8210(4) 0.0650(14) Uani 0.45 1 d D U P C 2
C42A C 0.76382(13) 0.38315(16) 0.68452(12) 0.0768(7) Uani 0.45 1 d D U P C 2
C43A C 0.7617(6) 0.3720(6) 0.6352(4) 0.090(2) Uani 0.45 1 d D U P C 2
H43A H 0.726913 0.376970 0.610730 0.107 Uiso 0.45 1 calc R U P C 2
C44A C 0.8080(5) 0.3542(6) 0.6203(3) 0.1094(19) Uani 0.45 1 d D U P C 2
C45A C 0.8565(5) 0.3396(5) 0.6575(4) 0.108(2) Uani 0.45 1 d D U P C 2
H45A H 0.887749 0.326141 0.649339 0.130 Uiso 0.45 1 calc R U P C 2
C46A C 0.8603(5) 0.3442(5) 0.7068(4) 0.098(2) Uani 0.45 1 d D U P C 2
H46A H 0.893737 0.334606 0.731368 0.118 Uiso 0.45 1 calc R U P C 2
C47A C 0.8135(4) 0.3634(6) 0.7186(3) 0.0804(17) Uani 0.45 1 d D U P C 2
C48A C 0.7613(7) 0.3926(14) 0.7721(4) 0.0621(17) Uani 0.45 1 d D U P C 2
C49A C 0.8500(4) 0.3604(5) 0.8137(4) 0.0759(17) Uani 0.45 1 d D U P C 2
C50A C 0.9063(4) 0.3424(5) 0.8291(4) 0.089(2) Uani 0.45 1 d D U P C 2
H50A H 0.925109 0.333486 0.806515 0.107 Uiso 0.45 1 calc R U P C 2
C51A C 0.9334(4) 0.3383(5) 0.8796(4) 0.096(2) Uani 0.45 1 d D U P C 2
C52A C 0.9069(5) 0.3563(7) 0.9142(4) 0.092(2) Uani 0.45 1 d D U P C 2
C53A C 0.8506(4) 0.3734(7) 0.8980(4) 0.0817(19) Uani 0.45 1 d D U P C 2
H53A H 0.831475 0.382058 0.920375 0.098 Uiso 0.45 1 calc R U P C 2
C54A C 0.8234(5) 0.3775(7) 0.8478(4) 0.0728(17) Uani 0.45 1 d D U P C 2
C55A C 0.7255(5) 0.4105(6) 0.8429(6) 0.0632(15) Uani 0.45 1 d D U P C 2
C56A C 0.7324(4) 0.4608(5) 0.8685(4) 0.0801(18) Uani 0.45 1 d D U P C 2
H56A H 0.764152 0.483495 0.871958 0.096 Uiso 0.45 1 calc R U P C 2
C57A C 0.6901(4) 0.4773(5) 0.8897(4) 0.0864(18) Uani 0.45 1 d D U P C 2
H57A H 0.693918 0.511708 0.906340 0.104 Uiso 0.45 1 calc R U P C 2
C58A C 0.6429(5) 0.4432(6) 0.8860(4) 0.0834(17) Uani 0.45 1 d D U P C 2
C59A C 0.6421(5) 0.3914(6) 0.8651(5) 0.0760(18) Uani 0.45 1 d D U P C 2
H59A H 0.612654 0.366530 0.864340 0.091 Uiso 0.45 1 calc R U P C 2
C60A C 0.6830(5) 0.3742(7) 0.8448(6) 0.0682(19) Uani 0.45 1 d D U P C 2
H60A H 0.681869 0.337592 0.832324 0.082 Uiso 0.45 1 calc R U P C 2
C61A C 0.8021(4) 0.3536(5) 0.5648(4) 0.138(2) Uani 0.45 1 d D U P C 2
C62A C 0.8598(5) 0.3489(8) 0.5553(6) 0.174(4) Uani 0.45 1 d D U P C 2
H62D H 0.853596 0.339968 0.521256 0.261 Uiso 0.45 1 calc R U P C 2
H62E H 0.882013 0.319459 0.575610 0.261 Uiso 0.45 1 calc R U P C 2
H62F H 0.879680 0.384351 0.563099 0.261 Uiso 0.45 1 calc R U P C 2
C63A C 0.7785(7) 0.4126(6) 0.5424(6) 0.162(4) Uani 0.45 1 d D U P C 2
H63D H 0.777045 0.413988 0.508459 0.243 Uiso 0.45 1 calc R U P C 2
H63E H 0.803112 0.442162 0.560348 0.243 Uiso 0.45 1 calc R U P C 2
H63F H 0.740998 0.417968 0.544662 0.243 Uiso 0.45 1 calc R U P C 2
C64A C 0.7624(6) 0.3049(7) 0.5442(5) 0.176(4) Uani 0.45 1 d D U P C 2
H64D H 0.756387 0.301795 0.509431 0.263 Uiso 0.45 1 calc R U P C 2
H64E H 0.726700 0.311527 0.549786 0.263 Uiso 0.45 1 calc R U P C 2
H64F H 0.778888 0.270363 0.560182 0.263 Uiso 0.45 1 calc R U P C 2
C65A C 0.9943(5) 0.3179(6) 0.8963(6) 0.122(4) Uani 0.45 1 d D U P C 2
H65D H 1.007283 0.314086 0.931483 0.184 Uiso 0.45 1 calc R U P C 2
H65E H 1.017738 0.344930 0.886525 0.184 Uiso 0.45 1 calc R U P C 2
H65F H 0.996556 0.281866 0.881426 0.184 Uiso 0.45 1 calc R U P C 2
C66A C 0.9367(6) 0.3528(8) 0.9691(4) 0.114(4) Uani 0.45 1 d D U P C 2
H66D H 0.909211 0.345220 0.985702 0.171 Uiso 0.45 1 calc R U P C 2
H66E H 0.955382 0.388176 0.980603 0.171 Uiso 0.45 1 calc R U P C 2
H66F H 0.964306 0.322832 0.975901 0.171 Uiso 0.45 1 calc R U P C 2
C67A C 0.5948(5) 0.4568(6) 0.9091(4) 0.105(2) Uani 0.45 1 d D U P C 2
C68A C 0.5817(7) 0.5188(6) 0.9069(6) 0.146(4) Uani 0.45 1 d D U P C 2
H68D H 0.546944 0.524847 0.914331 0.219 Uiso 0.45 1 calc R U P C 2
H68E H 0.577698 0.532837 0.874499 0.219 Uiso 0.45 1 calc R U P C 2
H68F H 0.612187 0.538553 0.930564 0.219 Uiso 0.45 1 calc R U P C 2
C69A C 0.6114(9) 0.4294(8) 0.9600(5) 0.129(4) Uani 0.45 1 d D U P C 2
H69D H 0.584494 0.440020 0.976377 0.194 Uiso 0.45 1 calc R U P C 2
H69E H 0.648706 0.442076 0.979106 0.194 Uiso 0.45 1 calc R U P C 2
H69F H 0.611590 0.388875 0.956685 0.194 Uiso 0.45 1 calc R U P C 2
C70A C 0.5366(6) 0.4274(8) 0.8820(6) 0.121(3) Uani 0.45 1 d D U P C 2
H70D H 0.505999 0.450170 0.885526 0.181 Uiso 0.45 1 calc R U P C 2
H70E H 0.535522 0.390609 0.896136 0.181 Uiso 0.45 1 calc R U P C 2
H70F H 0.532644 0.423288 0.847666 0.181 Uiso 0.45 1 calc R U P C 2


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 C48 1.993(10) . ?
Ir1 C78 2.027(2) . ?
Ir1 C19 2.036(3) . ?
Ir1 C48A 2.057(12) . ?
Ir1 C13 2.083(2) . ?
Ir1 C71 2.086(2) . ?
Ir1 C42 2.091(3) . ?
Ir1 C42A 2.091(3) . ?
N1 C78 1.380(3) . ?
N1 C79 1.395(3) . ?
N1 C77 1.428(3) . ?
N2 C78 1.344(3) . ?
N2 C11 1.383(3) . ?
N2 C12 1.452(3) . ?
N3 C19 1.376(3) . ?
N3 C20 1.391(3) . ?
N3 C18 1.430(3) . ?
N4 C19 1.363(3) . ?
N4 C25 1.399(4) . ?
N4 C26 1.435(14) . ?
N4 C26A 1.452(14) . ?
C71 C73 1.390(3) . ?
C71 C77 1.404(3) . ?
C73 C74 1.386(4) . ?
C73 H73 0.9300 . ?
C74 C75 1.372(4) . ?
C74 H74 0.9300 . ?
C75 C76 1.386(4) . ?
C75 H75 0.9300 . ?
C76 C77 1.383(3) . ?
C76 H76 0.9300 . ?
C79 C80 1.396(3) . ?
C79 C11 1.411(3) . ?
C80 H80 0.9300 . ?
C72 C11 1.378(3) . ?
C72 C11 1.378(3) 2_656 ?
C72 H72 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.392(3) . ?
C13 C18 1.395(4) . ?
C14 C15 1.399(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(5) . ?
C15 C32A 1.511(17) . ?
C15 C32 1.560(16) . ?
C16 C17 1.401(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9300 . ?
C20 C25 1.392(3) . ?
C20 C21 1.396(4) . ?
C21 C22 1.382(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.402(5) . ?
C22 C36 1.522(5) . ?
C23 C24 1.387(4) . ?
C23 C37 1.505(4) . ?
C24 C25 1.377(4) . ?
C24 H24 0.9300 . ?
C26 C31 1.356(13) . ?
C26 C27 1.398(12) . ?
C27 C28 1.378(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.391(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.350(12) . ?
C29 C38 1.534(11) . ?
C30 C31 1.416(13) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.531(9) . ?
C32 C34 1.531(9) . ?
C32 C35 1.547(9) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C38 C40 1.504(9) . ?
C38 C39 1.514(6) . ?
C38 C41 1.538(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C26A C27A 1.377(13) . ?
C26A C31A 1.383(13) . ?
C27A C28A 1.436(12) . ?
C27A H27A 0.9300 . ?
C28A C29A 1.328(13) . ?
C28A H28A 0.9300 . ?
C29A C30A 1.371(12) . ?
C29A C38A 1.534(11) . ?
C30A C31A 1.391(12) . ?
C30A H30A 0.9300 . ?
C31A H31A 0.9300 . ?
C32A C35A 1.525(9) . ?
C32A C34A 1.527(9) . ?
C32A C33A 1.537(9) . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C38A C41A 1.507(9) . ?
C38A C39A 1.511(8) . ?
C38A C40A 1.549(9) . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
N5 C48 1.384(9) . ?
N5 C49 1.416(8) . ?
N5 C47 1.438(8) . ?
N6 C48 1.368(8) . ?
N6 C54 1.400(8) . ?
N6 C55 1.439(8) . ?
C42 C47 1.394(8) . ?
C42 C43 1.399(9) . ?
C43 C44 1.395(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.367(10) . ?
C44 C61 1.544(7) . ?
C45 C46 1.398(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.384(9) . ?
C46 H46 0.9300 . ?
C49 C54 1.388(9) . ?
C49 C50 1.402(8) . ?
C50 C51 1.399(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.415(11) . ?
C51 C65 1.522(9) . ?
C52 C53 1.386(9) . ?
C52 C66 1.528(9) . ?
C53 C54 1.382(8) . ?
C53 H53 0.9300 . ?
C55 C60 1.369(8) . ?
C55 C56 1.381(8) . ?
C56 C57 1.401(9) . ?
C56 H56 0.9300 . ?
C57 C58 1.387(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.371(8) . ?
C58 C67 1.569(9) . ?
C59 C60 1.398(9) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C64 1.530(8) . ?
C61 C62 1.554(8) . ?
C61 C63 1.561(8) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 C68 1.532(11) . ?
C67 C69 1.534(10) . ?
C67 C70 1.535(11) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
N5A C48A 1.370(10) . ?
N5A C49A 1.397(9) . ?
N5A C47A 1.434(10) . ?
N6A C48A 1.357(10) . ?
N6A C54A 1.404(9) . ?
N6A C55A 1.432(10) . ?
C42A C47A 1.387(10) . ?
C42A C43A 1.420(10) . ?
C43A C44A 1.405(11) . ?
C43A H43A 0.9300 . ?
C44A C45A 1.375(11) . ?
C44A C61A 1.550(8) . ?
C45A C46A 1.387(11) . ?
C45A H45A 0.9300 . ?
C46A C47A 1.382(10) . ?
C46A H46A 0.9300 . ?
C49A C50A 1.391(10) . ?
C49A C54A 1.395(11) . ?
C50A C51A 1.394(11) . ?
C50A H50A 0.9300 . ?
C51A C52A 1.412(12) . ?
C51A C65A 1.509(11) . ?
C52A C53A 1.383(11) . ?
C52A C66A 1.514(10) . ?
C53A C54A 1.385(10) . ?
C53A H53A 0.9300 . ?
C55A C60A 1.371(11) . ?
C55A C56A 1.376(10) . ?
C56A C57A 1.418(11) . ?
C56A H56A 0.9300 . ?
C57A C58A 1.395(11) . ?
C57A H57A 0.9300 . ?
C58A C59A 1.358(11) . ?
C58A C67A 1.565(11) . ?
C59A C60A 1.378(11) . ?
C59A H59A 0.9300 . ?
C60A H60A 0.9300 . ?
C61A C64A 1.505(8) . ?
C61A C62A 1.538(8) . ?
C61A C63A 1.565(8) . ?
C62A H62D 0.9600 . ?
C62A H62E 0.9600 . ?
C62A H62F 0.9600 . ?
C63A H63D 0.9600 . ?
C63A H63E 0.9600 . ?
C63A H63F 0.9600 . ?
C64A H64D 0.9600 . ?
C64A H64E 0.9600 . ?
C64A H64F 0.9600 . ?
C65A H65D 0.9600 . ?
C65A H65E 0.9600 . ?
C65A H65F 0.9600 . ?
C66A H66D 0.9600 . ?
C66A H66E 0.9600 . ?
C66A H66F 0.9600 . ?
C67A C68A 1.494(13) . ?
C67A C69A 1.526(12) . ?
C67A C70A 1.567(13) . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 0.9600 . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9600 . ?
C69A H69F 0.9600 . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?

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
C48 Ir1 C78 100.8(3) . . ?
C48 Ir1 C19 101.6(8) . . ?
C78 Ir1 C19 97.85(9) . . ?
C78 Ir1 C48A 105.4(4) . . ?
C19 Ir1 C48A 103.0(10) . . ?
C48 Ir1 C13 171.9(3) . . ?
C78 Ir1 C13 87.18(10) . . ?
C19 Ir1 C13 78.01(9) . . ?
C48A Ir1 C13 166.9(3) . . ?
C48 Ir1 C71 90.6(8) . . ?
C78 Ir1 C71 77.85(9) . . ?
C19 Ir1 C71 167.61(9) . . ?
C48A Ir1 C71 89.3(10) . . ?
C13 Ir1 C71 90.10(9) . . ?
C48 Ir1 C42 80.3(3) . . ?
C78 Ir1 C42 171.56(11) . . ?
C19 Ir1 C42 90.08(13) . . ?
C13 Ir1 C42 91.66(11) . . ?
C71 Ir1 C42 93.80(12) . . ?
C78 Ir1 C42A 171.56(11) . . ?
C19 Ir1 C42A 90.08(13) . . ?
C48A Ir1 C42A 75.4(3) . . ?
C13 Ir1 C42A 91.66(11) . . ?
C71 Ir1 C42A 93.80(12) . . ?
C78 N1 C79 111.03(17) . . ?
C78 N1 C77 115.42(19) . . ?
C79 N1 C77 133.46(18) . . ?
C78 N2 C11 111.45(18) . . ?
C78 N2 C12 126.1(2) . . ?
C11 N2 C12 122.4(2) . . ?
C19 N3 C20 111.5(2) . . ?
C19 N3 C18 116.1(2) . . ?
C20 N3 C18 132.3(2) . . ?
C19 N4 C25 110.9(2) . . ?
C19 N4 C26 130.7(7) . . ?
C25 N4 C26 117.8(7) . . ?
C19 N4 C26A 123.8(7) . . ?
C25 N4 C26A 125.0(7) . . ?
C73 C71 C77 115.8(2) . . ?
C73 C71 Ir1 128.50(19) . . ?
C77 C71 Ir1 115.40(16) . . ?
C74 C73 C71 122.1(2) . . ?
C74 C73 H73 118.9 . . ?
C71 C73 H73 118.9 . . ?
C75 C74 C73 120.3(2) . . ?
C75 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
C74 C75 C76 119.8(3) . . ?
C74 C75 H75 120.1 . . ?
C76 C75 H75 120.1 . . ?
C77 C76 C75 119.1(3) . . ?
C77 C76 H76 120.4 . . ?
C75 C76 H76 120.4 . . ?
C76 C77 C71 122.8(2) . . ?
C76 C77 N1 123.5(2) . . ?
C71 C77 N1 113.68(19) . . ?
N2 C78 N1 105.7(2) . . ?
N2 C78 Ir1 136.39(16) . . ?
N1 C78 Ir1 117.42(16) . . ?
N1 C79 C80 133.92(19) . . ?
N1 C79 C11 104.83(18) . . ?
C80 C79 C11 121.3(2) . . ?
C79 C80 C79 115.8(3) 2_656 . ?
C79 C80 H80 122.1 2_656 . ?
C79 C80 H80 122.1 . . ?
C11 C72 C11 115.4(3) . 2_656 ?
C11 C72 H72 122.3 . . ?
C11 C72 H72 122.3 2_656 . ?
C72 C11 N2 130.1(2) . . ?
C72 C11 C79 123.0(2) . . ?
N2 C11 C79 106.91(19) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 116.0(2) . . ?
C14 C13 Ir1 128.5(2) . . ?
C18 C13 Ir1 115.52(16) . . ?
C13 C14 C15 123.3(3) . . ?
C13 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C16 C15 C14 117.8(3) . . ?
C16 C15 C32A 121.3(5) . . ?
C14 C15 C32A 120.8(5) . . ?
C16 C15 C32 123.1(4) . . ?
C14 C15 C32 119.2(4) . . ?
C15 C16 C17 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C18 C17 C16 118.2(3) . . ?
C18 C17 H17 120.9 . . ?
C16 C17 H17 120.9 . . ?
C17 C18 C13 123.0(2) . . ?
C17 C18 N3 123.5(2) . . ?
C13 C18 N3 113.5(2) . . ?
N4 C19 N3 105.0(2) . . ?
N4 C19 Ir1 138.53(18) . . ?
N3 C19 Ir1 116.40(16) . . ?
N3 C20 C25 105.8(2) . . ?
N3 C20 C21 134.9(2) . . ?
C25 C20 C21 119.3(3) . . ?
C22 C21 C20 119.0(3) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 C36 119.1(3) . . ?
C23 C22 C36 119.8(3) . . ?
C24 C23 C22 119.8(3) . . ?
C24 C23 C37 119.2(3) . . ?
C22 C23 C37 121.0(3) . . ?
C25 C24 C23 118.8(3) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C20 121.9(3) . . ?
C24 C25 N4 131.3(2) . . ?
C20 C25 N4 106.7(2) . . ?
C31 C26 C27 120.4(10) . . ?
C31 C26 N4 116.6(10) . . ?
C27 C26 N4 123.0(9) . . ?
C28 C27 C26 117.6(8) . . ?
C28 C27 H27 121.2 . . ?
C26 C27 H27 121.2 . . ?
C27 C28 C29 123.2(8) . . ?
C27 C28 H28 118.4 . . ?
C29 C28 H28 118.4 . . ?
C30 C29 C28 117.8(8) . . ?
C30 C29 C38 122.0(9) . . ?
C28 C29 C38 120.2(7) . . ?
C29 C30 C31 120.8(9) . . ?
C29 C30 H30 119.6 . . ?
C31 C30 H30 119.6 . . ?
C26 C31 C30 120.2(8) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C34 113.0(10) . . ?
C33 C32 C35 106.4(9) . . ?
C34 C32 C35 108.7(9) . . ?
C33 C32 C15 109.0(8) . . ?
C34 C32 C15 111.1(9) . . ?
C35 C32 C15 108.4(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C40 C38 C39 113.6(9) . . ?
C40 C38 C29 112.2(8) . . ?
C39 C38 C29 109.8(7) . . ?
C40 C38 C41 106.8(10) . . ?
C39 C38 C41 106.5(10) . . ?
C29 C38 C41 107.6(8) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27A C26A C31A 120.8(10) . . ?
C27A C26A N4 114.6(9) . . ?
C31A C26A N4 124.4(10) . . ?
C26A C27A C28A 118.6(9) . . ?
C26A C27A H27A 120.7 . . ?
C28A C27A H27A 120.7 . . ?
C29A C28A C27A 121.7(8) . . ?
C29A C28A H28A 119.1 . . ?
C27A C28A H28A 119.2 . . ?
C28A C29A C30A 117.4(8) . . ?
C28A C29A C38A 118.8(9) . . ?
C30A C29A C38A 123.8(8) . . ?
C29A C30A C31A 124.5(9) . . ?
C29A C30A H30A 117.8 . . ?
C31A C30A H30A 117.8 . . ?
C26A C31A C30A 116.8(9) . . ?
C26A C31A H31A 121.6 . . ?
C30A C31A H31A 121.6 . . ?
C15 C32A C35A 111.8(9) . . ?
C15 C32A C34A 108.7(9) . . ?
C35A C32A C34A 109.6(11) . . ?
C15 C32A C33A 111.1(9) . . ?
C35A C32A C33A 108.1(10) . . ?
C34A C32A C33A 107.4(9) . . ?
C32A C33A H33D 109.5 . . ?
C32A C33A H33E 109.5 . . ?
H33D C33A H33E 109.5 . . ?
C32A C33A H33F 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C32A C34A H34D 109.5 . . ?
C32A C34A H34E 109.5 . . ?
H34D C34A H34E 109.5 . . ?
C32A C34A H34F 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C32A C35A H35D 109.5 . . ?
C32A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C32A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C41A C38A C39A 117.8(11) . . ?
C41A C38A C29A 112.1(8) . . ?
C39A C38A C29A 108.0(7) . . ?
C41A C38A C40A 101.5(10) . . ?
C39A C38A C40A 105.8(10) . . ?
C29A C38A C40A 111.3(8) . . ?
C38A C39A H39D 109.5 . . ?
C38A C39A H39E 109.5 . . ?
H39D C39A H39E 109.5 . . ?
C38A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C38A C40A H40D 109.5 . . ?
C38A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C38A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C38A C41A H41D 109.5 . . ?
C38A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C38A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C22 C36 H36A 109.5 . . ?
C22 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C22 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C23 C37 H37A 109.5 . . ?
C23 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C23 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C48 N5 C49 109.7(6) . . ?
C48 N5 C47 114.6(6) . . ?
C49 N5 C47 135.7(7) . . ?
C48 N6 C54 111.7(6) . . ?
C48 N6 C55 126.1(7) . . ?
C54 N6 C55 121.9(7) . . ?
C47 C42 C43 118.2(6) . . ?
C47 C42 Ir1 112.0(4) . . ?
C43 C42 Ir1 127.9(5) . . ?
C44 C43 C42 121.2(8) . . ?
C44 C43 H43 119.4 . . ?
C42 C43 H43 119.4 . . ?
C45 C44 C43 117.9(7) . . ?
C45 C44 C61 121.1(8) . . ?
C43 C44 C61 121.0(8) . . ?
C44 C45 C46 122.7(7) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C47 C46 C45 118.2(7) . . ?
C47 C46 H46 120.9 . . ?
C45 C46 H46 120.9 . . ?
C46 C47 C42 120.9(7) . . ?
C46 C47 N5 122.9(7) . . ?
C42 C47 N5 116.2(6) . . ?
N6 C48 N5 105.4(7) . . ?
N6 C48 Ir1 138.0(6) . . ?
N5 C48 Ir1 116.6(6) . . ?
C54 C49 C50 119.2(7) . . ?
C54 C49 N5 107.1(6) . . ?
C50 C49 N5 133.7(8) . . ?
C51 C50 C49 117.6(8) . . ?
C51 C50 H50 121.2 . . ?
C49 C50 H50 121.2 . . ?
C50 C51 C52 122.0(7) . . ?
C50 C51 C65 117.1(9) . . ?
C52 C51 C65 120.8(8) . . ?
C53 C52 C51 119.4(7) . . ?
C53 C52 C66 118.1(8) . . ?
C51 C52 C66 122.1(7) . . ?
C54 C53 C52 117.9(8) . . ?
C54 C53 H53 121.1 . . ?
C52 C53 H53 121.1 . . ?
C53 C54 C49 123.7(7) . . ?
C53 C54 N6 130.4(7) . . ?
C49 C54 N6 105.9(6) . . ?
C60 C55 C56 120.0(7) . . ?
C60 C55 N6 119.3(8) . . ?
C56 C55 N6 120.7(8) . . ?
C55 C56 C57 119.0(7) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C58 C57 C56 122.3(6) . . ?
C58 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
C59 C58 C57 116.3(7) . . ?
C59 C58 C67 123.6(7) . . ?
C57 C58 C67 119.9(6) . . ?
C58 C59 C60 122.8(7) . . ?
C58 C59 H59 118.6 . . ?
C60 C59 H59 118.6 . . ?
C55 C60 C59 119.4(8) . . ?
C55 C60 H60 120.3 . . ?
C59 C60 H60 120.3 . . ?
C64 C61 C44 107.1(8) . . ?
C64 C61 C62 113.2(9) . . ?
C44 C61 C62 113.8(8) . . ?
C64 C61 C63 107.3(8) . . ?
C44 C61 C63 110.6(8) . . ?
C62 C61 C63 104.7(8) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C51 C65 H65A 109.5 . . ?
C51 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C51 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C52 C66 H66A 109.5 . . ?
C52 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C52 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C69 109.0(8) . . ?
C68 C67 C70 109.6(9) . . ?
C69 C67 C70 111.6(10) . . ?
C68 C67 C58 108.2(8) . . ?
C69 C67 C58 106.9(8) . . ?
C70 C67 C58 111.5(8) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C48A N5A C49A 110.4(8) . . ?
C48A N5A C47A 117.2(8) . . ?
C49A N5A C47A 131.9(9) . . ?
C48A N6A C54A 109.4(8) . . ?
C48A N6A C55A 126.2(9) . . ?
C54A N6A C55A 124.3(9) . . ?
C47A C42A C43A 112.6(7) . . ?
C47A C42A Ir1 119.4(5) . . ?
C43A C42A Ir1 126.3(6) . . ?
C44A C43A C42A 125.2(10) . . ?
C44A C43A H43A 117.4 . . ?
C42A C43A H43A 117.4 . . ?
C45A C44A C43A 116.1(8) . . ?
C45A C44A C61A 124.6(9) . . ?
C43A C44A C61A 119.3(9) . . ?
C44A C45A C46A 121.9(9) . . ?
C44A C45A H45A 119.0 . . ?
C46A C45A H45A 119.0 . . ?
C47A C46A C45A 118.7(9) . . ?
C47A C46A H46A 120.7 . . ?
C45A C46A H46A 120.7 . . ?
C46A C47A C42A 124.4(8) . . ?
C46A C47A N5A 125.6(9) . . ?
C42A C47A N5A 109.9(7) . . ?
N6A C48A N5A 106.7(9) . . ?
N6A C48A Ir1 135.4(8) . . ?
N5A C48A Ir1 117.1(7) . . ?
C50A C49A C54A 120.9(8) . . ?
C50A C49A N5A 133.3(9) . . ?
C54A C49A N5A 105.7(7) . . ?
C49A C50A C51A 117.2(9) . . ?
C49A C50A H50A 121.4 . . ?
C51A C50A H50A 121.4 . . ?
C50A C51A C52A 121.8(8) . . ?
C50A C51A C65A 117.2(10) . . ?
C52A C51A C65A 120.9(9) . . ?
C53A C52A C51A 119.7(8) . . ?
C53A C52A C66A 118.3(10) . . ?
C51A C52A C66A 121.8(9) . . ?
C52A C53A C54A 118.5(10) . . ?
C52A C53A H53A 120.8 . . ?
C54A C53A H53A 120.8 . . ?
C53A C54A C49A 121.5(8) . . ?
C53A C54A N6A 131.2(9) . . ?
C49A C54A N6A 107.2(7) . . ?
C60A C55A C56A 119.0(10) . . ?
C60A C55A N6A 120.8(10) . . ?
C56A C55A N6A 119.4(9) . . ?
C55A C56A C57A 118.6(9) . . ?
C55A C56A H56A 120.7 . . ?
C57A C56A H56A 120.7 . . ?
C58A C57A C56A 121.6(8) . . ?
C58A C57A H57A 119.2 . . ?
C56A C57A H57A 119.2 . . ?
C59A C58A C57A 116.5(8) . . ?
C59A C58A C67A 117.5(9) . . ?
C57A C58A C67A 125.6(9) . . ?
C58A C59A C60A 122.7(10) . . ?
C58A C59A H59A 118.7 . . ?
C60A C59A H59A 118.7 . . ?
C55A C60A C59A 120.5(11) . . ?
C55A C60A H60A 119.7 . . ?
C59A C60A H60A 119.7 . . ?
C64A C61A C62A 113.8(9) . . ?
C64A C61A C44A 104.3(9) . . ?
C62A C61A C44A 112.8(9) . . ?
C64A C61A C63A 113.8(10) . . ?
C62A C61A C63A 103.9(9) . . ?
C44A C61A C63A 108.3(10) . . ?
C61A C62A H62D 109.5 . . ?
C61A C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C61A C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C61A C63A H63D 109.5 . . ?
C61A C63A H63E 109.5 . . ?
H63D C63A H63E 109.5 . . ?
C61A C63A H63F 109.5 . . ?
H63D C63A H63F 109.5 . . ?
H63E C63A H63F 109.5 . . ?
C61A C64A H64D 109.5 . . ?
C61A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C61A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C51A C65A H65D 109.5 . . ?
C51A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C51A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C52A C66A H66D 109.5 . . ?
C52A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C52A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C68A C67A C69A 116.3(11) . . ?
C68A C67A C58A 111.4(10) . . ?
C69A C67A C58A 107.6(10) . . ?
C68A C67A C70A 105.0(11) . . ?
C69A C67A C70A 102.5(12) . . ?
C58A C67A C70A 113.8(9) . . ?
C67A C68A H68D 109.5 . . ?
C67A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C67A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C67A C69A H69D 109.5 . . ?
C67A C69A H69E 109.5 . . ?
H69D C69A H69E 109.5 . . ?
C67A C69A H69F 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67A C70A H70D 109.5 . . ?
C67A C70A H70E 109.5 . . ?
H70D C70A H70E 109.5 . . ?
C67A C70A H70F 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 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
C77 C71 C73 C74 -0.1(4) . . . . ?
Ir1 C71 C73 C74 -173.8(2) . . . . ?
C71 C73 C74 C75 -0.4(5) . . . . ?
C73 C74 C75 C76 0.2(5) . . . . ?
C74 C75 C76 C77 0.6(5) . . . . ?
C75 C76 C77 C71 -1.2(4) . . . . ?
C75 C76 C77 N1 177.4(3) . . . . ?
C73 C71 C77 C76 0.9(4) . . . . ?
Ir1 C71 C77 C76 175.4(2) . . . . ?
C73 C71 C77 N1 -177.7(2) . . . . ?
Ir1 C71 C77 N1 -3.2(2) . . . . ?
C78 N1 C77 C76 -178.8(2) . . . . ?
C79 N1 C77 C76 -2.6(4) . . . . ?
C78 N1 C77 C71 -0.2(3) . . . . ?
C79 N1 C77 C71 176.0(2) . . . . ?
C11 N2 C78 N1 -1.7(3) . . . . ?
C12 N2 C78 N1 176.2(2) . . . . ?
C11 N2 C78 Ir1 169.70(18) . . . . ?
C12 N2 C78 Ir1 -12.4(4) . . . . ?
C79 N1 C78 N2 0.0(2) . . . . ?
C77 N1 C78 N2 176.98(17) . . . . ?
C79 N1 C78 Ir1 -173.35(14) . . . . ?
C77 N1 C78 Ir1 3.7(2) . . . . ?
C78 N1 C79 C80 -177.8(2) . . . . ?
C77 N1 C79 C80 5.9(4) . . . . ?
C78 N1 C79 C11 1.7(2) . . . . ?
C77 N1 C79 C11 -174.6(2) . . . . ?
N1 C79 C80 C79 -178.0(3) . . . 2_656 ?
C11 C79 C80 C79 2.58(14) . . . 2_656 ?
C11 C72 C11 N2 179.6(3) 2_656 . . . ?
C11 C72 C11 C79 2.66(14) 2_656 . . . ?
C78 N2 C11 C72 -174.6(2) . . . . ?
C12 N2 C11 C72 7.4(4) . . . . ?
C78 N2 C11 C79 2.7(3) . . . . ?
C12 N2 C11 C79 -175.3(2) . . . . ?
N1 C79 C11 C72 174.99(18) . . . . ?
C80 C79 C11 C72 -5.5(3) . . . . ?
N1 C79 C11 N2 -2.6(2) . . . . ?
C80 C79 C11 N2 176.99(18) . . . . ?
C18 C13 C14 C15 1.1(5) . . . . ?
Ir1 C13 C14 C15 -176.1(3) . . . . ?
C13 C14 C15 C16 -3.8(5) . . . . ?
C13 C14 C15 C32A 172.8(6) . . . . ?
C13 C14 C15 C32 176.1(5) . . . . ?
C14 C15 C16 C17 2.7(6) . . . . ?
C32A C15 C16 C17 -173.9(6) . . . . ?
C32 C15 C16 C17 -177.2(6) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C16 C17 C18 C13 -4.1(6) . . . . ?
C16 C17 C18 N3 173.1(3) . . . . ?
C14 C13 C18 C17 3.0(4) . . . . ?
Ir1 C13 C18 C17 -179.5(3) . . . . ?
C14 C13 C18 N3 -174.4(2) . . . . ?
Ir1 C13 C18 N3 3.1(3) . . . . ?
C19 N3 C18 C17 -175.3(3) . . . . ?
C20 N3 C18 C17 1.2(5) . . . . ?
C19 N3 C18 C13 2.1(3) . . . . ?
C20 N3 C18 C13 178.6(3) . . . . ?
C25 N4 C19 N3 1.0(3) . . . . ?
C26 N4 C19 N3 172.0(8) . . . . ?
C26A N4 C19 N3 -173.1(8) . . . . ?
C25 N4 C19 Ir1 -176.1(2) . . . . ?
C26 N4 C19 Ir1 -5.0(9) . . . . ?
C26A N4 C19 Ir1 9.9(9) . . . . ?
C20 N3 C19 N4 -1.5(3) . . . . ?
C18 N3 C19 N4 175.7(2) . . . . ?
C20 N3 C19 Ir1 176.29(18) . . . . ?
C18 N3 C19 Ir1 -6.5(3) . . . . ?
C19 N3 C20 C25 1.5(3) . . . . ?
C18 N3 C20 C25 -175.2(3) . . . . ?
C19 N3 C20 C21 -177.7(3) . . . . ?
C18 N3 C20 C21 5.7(6) . . . . ?
N3 C20 C21 C22 179.0(3) . . . . ?
C25 C20 C21 C22 -0.1(5) . . . . ?
C20 C21 C22 C23 1.9(5) . . . . ?
C20 C21 C22 C36 -178.8(4) . . . . ?
C21 C22 C23 C24 -2.1(6) . . . . ?
C36 C22 C23 C24 178.6(4) . . . . ?
C21 C22 C23 C37 -179.8(4) . . . . ?
C36 C22 C23 C37 0.9(6) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C37 C23 C24 C25 178.1(4) . . . . ?
C23 C24 C25 C20 1.5(5) . . . . ?
C23 C24 C25 N4 -178.7(3) . . . . ?
N3 C20 C25 C24 179.0(3) . . . . ?
C21 C20 C25 C24 -1.6(5) . . . . ?
N3 C20 C25 N4 -0.8(3) . . . . ?
C21 C20 C25 N4 178.5(3) . . . . ?
C19 N4 C25 C24 -179.9(3) . . . . ?
C26 N4 C25 C24 7.7(8) . . . . ?
C26A N4 C25 C24 -5.9(9) . . . . ?
C19 N4 C25 C20 -0.1(3) . . . . ?
C26 N4 C25 C20 -172.5(7) . . . . ?
C26A N4 C25 C20 173.9(7) . . . . ?
C19 N4 C26 C31 73.1(15) . . . . ?
C25 N4 C26 C31 -116.4(11) . . . . ?
C19 N4 C26 C27 -107.7(12) . . . . ?
C25 N4 C26 C27 62.8(16) . . . . ?
C31 C26 C27 C28 1.5(18) . . . . ?
N4 C26 C27 C28 -177.7(13) . . . . ?
C26 C27 C28 C29 -2.0(15) . . . . ?
C27 C28 C29 C30 2.1(15) . . . . ?
C27 C28 C29 C38 -179.5(9) . . . . ?
C28 C29 C30 C31 -1.7(15) . . . . ?
C38 C29 C30 C31 -179.9(10) . . . . ?
C27 C26 C31 C30 -1.1(19) . . . . ?
N4 C26 C31 C30 178.1(12) . . . . ?
C29 C30 C31 C26 1.2(17) . . . . ?
C16 C15 C32 C33 127.8(7) . . . . ?
C14 C15 C32 C33 -52.1(9) . . . . ?
C16 C15 C32 C34 2.6(10) . . . . ?
C14 C15 C32 C34 -177.3(6) . . . . ?
C16 C15 C32 C35 -116.8(7) . . . . ?
C14 C15 C32 C35 63.3(8) . . . . ?
C30 C29 C38 C40 -5.3(14) . . . . ?
C28 C29 C38 C40 176.5(10) . . . . ?
C30 C29 C38 C39 122.0(12) . . . . ?
C28 C29 C38 C39 -56.2(12) . . . . ?
C30 C29 C38 C41 -122.5(12) . . . . ?
C28 C29 C38 C41 59.3(12) . . . . ?
C19 N4 C26A C27A -123.5(10) . . . . ?
C25 N4 C26A C27A 63.3(15) . . . . ?
C19 N4 C26A C31A 61.2(17) . . . . ?
C25 N4 C26A C31A -112.1(12) . . . . ?
C31A C26A C27A C28A 0.3(19) . . . . ?
N4 C26A C27A C28A -175.3(12) . . . . ?
C26A C27A C28A C29A 0.9(16) . . . . ?
C27A C28A C29A C30A -3.7(15) . . . . ?
C27A C28A C29A C38A 177.7(9) . . . . ?
C28A C29A C30A C31A 5.7(15) . . . . ?
C38A C29A C30A C31A -175.7(9) . . . . ?
C27A C26A C31A C30A 1.4(18) . . . . ?
N4 C26A C31A C30A 176.6(13) . . . . ?
C29A C30A C31A C26A -4.6(16) . . . . ?
C16 C15 C32A C35A -155.1(8) . . . . ?
C14 C15 C32A C35A 28.4(11) . . . . ?
C16 C15 C32A C34A 83.8(9) . . . . ?
C14 C15 C32A C34A -92.7(9) . . . . ?
C16 C15 C32A C33A -34.2(10) . . . . ?
C14 C15 C32A C33A 149.3(7) . . . . ?
C28A C29A C38A C41A 60.7(13) . . . . ?
C30A C29A C38A C41A -117.8(12) . . . . ?
C28A C29A C38A C39A -70.6(13) . . . . ?
C30A C29A C38A C39A 110.8(12) . . . . ?
C28A C29A C38A C40A 173.6(11) . . . . ?
C30A C29A C38A C40A -5.0(14) . . . . ?
C47 C42 C43 C44 10.8(14) . . . . ?
Ir1 C42 C43 C44 173.8(7) . . . . ?
C42 C43 C44 C45 -6.3(16) . . . . ?
C42 C43 C44 C61 173.8(9) . . . . ?
C43 C44 C45 C46 0.7(17) . . . . ?
C61 C44 C45 C46 -179.3(9) . . . . ?
C44 C45 C46 C47 0.1(15) . . . . ?
C45 C46 C47 C42 4.7(14) . . . . ?
C45 C46 C47 N5 -177.3(9) . . . . ?
C43 C42 C47 C46 -9.9(13) . . . . ?
Ir1 C42 C47 C46 -175.5(7) . . . . ?
C43 C42 C47 N5 171.8(8) . . . . ?
Ir1 C42 C47 N5 6.2(9) . . . . ?
C48 N5 C47 C46 176.2(15) . . . . ?
C49 N5 C47 C46 -4.9(16) . . . . ?
C48 N5 C47 C42 -5.7(16) . . . . ?
C49 N5 C47 C42 173.2(10) . . . . ?
C54 N6 C48 N5 -4(2) . . . . ?
C55 N6 C48 N5 -177.6(12) . . . . ?
C54 N6 C48 Ir1 176(2) . . . . ?
C55 N6 C48 Ir1 3(3) . . . . ?
C49 N5 C48 N6 3.2(19) . . . . ?
C47 N5 C48 N6 -177.6(12) . . . . ?
C49 N5 C48 Ir1 -177.0(12) . . . . ?
C47 N5 C48 Ir1 2(2) . . . . ?
C48 N5 C49 C54 -1.0(15) . . . . ?
C47 N5 C49 C54 -179.9(11) . . . . ?
C48 N5 C49 C50 177.7(15) . . . . ?
C47 N5 C49 C50 -1.2(18) . . . . ?
C54 C49 C50 C51 -2.0(14) . . . . ?
N5 C49 C50 C51 179.4(10) . . . . ?
C49 C50 C51 C52 4.4(14) . . . . ?
C49 C50 C51 C65 -178.7(9) . . . . ?
C50 C51 C52 C53 -6.0(15) . . . . ?
C65 C51 C52 C53 177.1(10) . . . . ?
C50 C51 C52 C66 -178.8(11) . . . . ?
C65 C51 C52 C66 4.4(17) . . . . ?
C51 C52 C53 C54 5.0(16) . . . . ?
C66 C52 C53 C54 178.0(12) . . . . ?
C52 C53 C54 C49 -2.8(17) . . . . ?
C52 C53 C54 N6 179.5(13) . . . . ?
C50 C49 C54 C53 1.3(17) . . . . ?
N5 C49 C54 C53 -179.8(11) . . . . ?
C50 C49 C54 N6 179.4(9) . . . . ?
N5 C49 C54 N6 -1.6(12) . . . . ?
C48 N6 C54 C53 -178.2(16) . . . . ?
C55 N6 C54 C53 -4.7(19) . . . . ?
C48 N6 C54 C49 3.8(17) . . . . ?
C55 N6 C54 C49 177.3(10) . . . . ?
C48 N6 C55 C60 69.0(19) . . . . ?
C54 N6 C55 C60 -103.5(13) . . . . ?
C48 N6 C55 C56 -108.6(17) . . . . ?
C54 N6 C55 C56 78.8(14) . . . . ?
C60 C55 C56 C57 2.5(14) . . . . ?
N6 C55 C56 C57 -179.9(9) . . . . ?
C55 C56 C57 C58 0.6(13) . . . . ?
C56 C57 C58 C59 -3.9(12) . . . . ?
C56 C57 C58 C67 -179.6(8) . . . . ?
C57 C58 C59 C60 4.3(12) . . . . ?
C67 C58 C59 C60 179.9(8) . . . . ?
C56 C55 C60 C59 -2.1(15) . . . . ?
N6 C55 C60 C59 -179.7(9) . . . . ?
C58 C59 C60 C55 -1.5(13) . . . . ?
C45 C44 C61 C64 -59.5(14) . . . . ?
C43 C44 C61 C64 120.5(12) . . . . ?
C45 C44 C61 C62 174.7(11) . . . . ?
C43 C44 C61 C62 -5.4(15) . . . . ?
C45 C44 C61 C63 57.2(13) . . . . ?
C43 C44 C61 C63 -122.9(12) . . . . ?
C59 C58 C67 C68 -131.7(9) . . . . ?
C57 C58 C67 C68 43.7(10) . . . . ?
C59 C58 C67 C69 111.1(10) . . . . ?
C57 C58 C67 C69 -73.6(11) . . . . ?
C59 C58 C67 C70 -11.2(13) . . . . ?
C57 C58 C67 C70 164.2(10) . . . . ?
C47A C42A C43A C44A -12.7(17) . . . . ?
Ir1 C42A C43A C44A -177.3(10) . . . . ?
C42A C43A C44A C45A 8.9(19) . . . . ?
C42A C43A C44A C61A -169.6(11) . . . . ?
C43A C44A C45A C46A -2.4(19) . . . . ?
C61A C44A C45A C46A 176.0(11) . . . . ?
C44A C45A C46A C47A 0.9(19) . . . . ?
C45A C46A C47A C42A -5.7(18) . . . . ?
C45A C46A C47A N5A 177.9(12) . . . . ?
C43A C42A C47A C46A 10.9(16) . . . . ?
Ir1 C42A C47A C46A 176.7(9) . . . . ?
C43A C42A C47A N5A -172.3(9) . . . . ?
Ir1 C42A C47A N5A -6.5(12) . . . . ?
C48A N5A C47A C46A 175.5(19) . . . . ?
C49A N5A C47A C46A 4(2) . . . . ?
C48A N5A C47A C42A -1(2) . . . . ?
C49A N5A C47A C42A -172.9(11) . . . . ?
C54A N6A C48A N5A 8(3) . . . . ?
C55A N6A C48A N5A -175.1(16) . . . . ?
C54A N6A C48A Ir1 177(2) . . . . ?
C55A N6A C48A Ir1 -6(4) . . . . ?
C49A N5A C48A N6A -7(2) . . . . ?
C47A N5A C48A N6A 179.9(15) . . . . ?
C49A N5A C48A Ir1 -178.1(15) . . . . ?
C47A N5A C48A Ir1 9(3) . . . . ?
C48A N5A C49A C50A -174.1(18) . . . . ?
C47A N5A C49A C50A -2(2) . . . . ?
C48A N5A C49A C54A 2.6(18) . . . . ?
C47A N5A C49A C54A 174.6(13) . . . . ?
C54A C49A C50A C51A 4.5(16) . . . . ?
N5A C49A C50A C51A -179.2(12) . . . . ?
C49A C50A C51A C52A -5.5(16) . . . . ?
C49A C50A C51A C65A 179.2(11) . . . . ?
C50A C51A C52A C53A 6.4(19) . . . . ?
C65A C51A C52A C53A -178.4(13) . . . . ?
C50A C51A C52A C66A -178.9(13) . . . . ?
C65A C51A C52A C66A -4(2) . . . . ?
C51A C52A C53A C54A -6(2) . . . . ?
C66A C52A C53A C54A 179.1(14) . . . . ?
C52A C53A C54A C49A 5(2) . . . . ?
C52A C53A C54A N6A 179.9(16) . . . . ?
C50A C49A C54A C53A -4(2) . . . . ?
N5A C49A C54A C53A 178.3(13) . . . . ?
C50A C49A C54A N6A 179.6(12) . . . . ?
N5A C49A C54A N6A 2.4(14) . . . . ?
C48A N6A C54A C53A 178(2) . . . . ?
C55A N6A C54A C53A 1(2) . . . . ?
C48A N6A C54A C49A -7(2) . . . . ?
C55A N6A C54A C49A 176.5(13) . . . . ?
C48A N6A C55A C60A 81(2) . . . . ?
C54A N6A C55A C60A -102.9(17) . . . . ?
C48A N6A C55A C56A -109(2) . . . . ?
C54A N6A C55A C56A 67.6(19) . . . . ?
C60A C55A C56A C57A -9.7(18) . . . . ?
N6A C55A C56A C57A 179.6(11) . . . . ?
C55A C56A C57A C58A 1.7(16) . . . . ?
C56A C57A C58A C59A 5.5(15) . . . . ?
C56A C57A C58A C67A 178.3(10) . . . . ?
C57A C58A C59A C60A -4.8(17) . . . . ?
C67A C58A C59A C60A -178.2(11) . . . . ?
C56A C55A C60A C59A 10.7(19) . . . . ?
N6A C55A C60A C59A -178.8(12) . . . . ?
C58A C59A C60A C55A -3.3(19) . . . . ?
C45A C44A C61A C64A 110.2(14) . . . . ?
C43A C44A C61A C64A -71.5(14) . . . . ?
C45A C44A C61A C62A -13.8(17) . . . . ?
C43A C44A C61A C62A 164.5(13) . . . . ?
C45A C44A C61A C63A -128.2(14) . . . . ?
C43A C44A C61A C63A 50.1(15) . . . . ?
C59A C58A C67A C68A -150.6(12) . . . . ?
C57A C58A C67A C68A 36.6(16) . . . . ?
C59A C58A C67A C69A 80.7(14) . . . . ?
C57A C58A C67A C69A -92.0(15) . . . . ?
C59A C58A C67A C70A -32.1(15) . . . . ?
C57A C58A C67A C70A 155.1(13) . . . . ?


_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.094 0.750 -0.344 2707.9 488.6 '12 CH2Cl2'
2 -0.765 0.250 -0.515 2707.9 488.6 '12 CH2Cl2'

_smtbx_masks_special_details     
;
A solvent mask was calculated and 977 electrons were 
found in a volume of 5416Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
6[CH2Cl2] per Formula Unit 
which account for 1008 electrons 
per unit cell.
;
####################################################################### 
# 
# 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 2493845'
loop_
_audit_author_name
_audit_author_address
'Guowei Ni'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2025-12-02 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C150 H172 Cl8 Ir2 N12'
_chemical_formula_moiety         'C146 H164 Ir2 N12, 4 [CH2Cl2]'
_chemical_formula_weight         2810.99
_chemical_melting_point          ?
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/n'
_space_group_name_Hall           '-P 2yac'
_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+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   33.7477(18)
_cell_length_b                   12.4772(7)
_cell_length_c                   33.9723(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.452(3)
_cell_angle_gamma                90
_cell_volume                     14240.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9674
_cell_measurement_theta_min      3.78
_cell_measurement_theta_max      74.61
_cell_measurement_wavelength     1.54178
_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_F_000             5784
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    5.348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4372
_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   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      213(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            105777
_diffrn_reflns_av_unetI/netI     0.1182
_diffrn_reflns_av_R_equivalents  0.1205
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         74.808
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       41
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             28872
_reflns_number_gt                20034
_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-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_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)+(0.0981P)²+3.9569P] 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_number_reflns         28872
_refine_ls_number_parameters     1786
_refine_ls_number_restraints     1160
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1951
_refine_ls_wR_factor_gt          0.1755
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.281
_refine_diff_density_min         -2.069
_refine_diff_density_rms         0.129
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cl Cl 0.3639 0.7018 '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'

_geom_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.
;
_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_
_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 0.59167(2) 0.62389(2) 0.73888(2) 0.04314(9) Uani 1 1 d . . . . .
N1 N 0.67478(13) 0.6905(4) 0.74852(14) 0.0432(9) Uani 1 1 d . . . . .
N2 N 0.67614(12) 0.5171(4) 0.74339(15) 0.0441(9) Uani 1 1 d . . . . .
N3 N 0.54961(14) 0.7114(5) 0.66735(16) 0.0510(11) Uani 1 1 d . . . . .
N4 N 0.60690(14) 0.6602(5) 0.64951(15) 0.0503(11) Uani 1 1 d . . . . .
N5 N 0.56509(14) 0.4355(5) 0.78096(16) 0.0532(12) Uani 1 1 d . . . . .
N6 N 0.55690(14) 0.3902(5) 0.71830(18) 0.0552(12) Uani 1 1 d . . . . .
C1 C 0.61327(16) 0.7794(6) 0.74814(18) 0.0510(12) Uani 1 1 d . . . . .
C2 C 0.59198(18) 0.8707(6) 0.7544(2) 0.0592(16) Uani 1 1 d . . . . .
H2 H 0.564089 0.868620 0.749707 0.071 Uiso 1 1 calc R U . . .
C3 C 0.6103(2) 0.9673(6) 0.7677(3) 0.0674(18) Uani 1 1 d . . . . .
H3 H 0.594724 1.028328 0.771238 0.081 Uiso 1 1 calc R U . . .
C4 C 0.6514(2) 0.9726(6) 0.7755(3) 0.0634(16) Uani 1 1 d . . . . .
C5 C 0.67381(18) 0.8813(5) 0.7677(2) 0.0559(14) Uani 1 1 d . . . . .
H5 H 0.701753 0.883323 0.771574 0.067 Uiso 1 1 calc R U . . .
C6 C 0.65447(17) 0.7882(5) 0.75429(18) 0.0482(12) Uani 1 1 d . . . . .
C7 C 0.65179(14) 0.6009(5) 0.74362(16) 0.0438(11) Uani 1 1 d . . . . .
C8 C 0.71505(15) 0.6632(5) 0.74971(16) 0.0438(11) Uani 1 1 d . . . . .
C9 C 0.750000 0.7235(7) 0.750000 0.0455(16) Uani 1 2 d S T P . .
H9 H 0.750000 0.798887 0.749999 0.055 Uiso 1 2 calc R U P . .
C10 C 0.750000 0.4887(7) 0.750000 0.0436(15) Uani 1 2 d S T P . .
H10 H 0.750000 0.413351 0.749998 0.052 Uiso 1 2 calc R U P . .
C11 C 0.71538(14) 0.5516(5) 0.74737(16) 0.0419(10) Uani 1 1 d . . . . .
C12 C 0.66381(18) 0.4061(5) 0.7383(3) 0.0616(16) Uani 1 1 d . . . . .
H12A H 0.665256 0.371158 0.763928 0.092 Uiso 1 1 calc R U . . .
H12B H 0.681276 0.369676 0.721591 0.092 Uiso 1 1 calc R U . . .
H12C H 0.636672 0.403330 0.726082 0.092 Uiso 1 1 calc R U . . .
C17 C 0.53274(15) 0.6782(5) 0.73196(18) 0.0487(12) Uani 1 1 d . . . . .
C13 C 0.6719(2) 1.0756(7) 0.7931(3) 0.0897(19) Uani 0.5 1 d D U P A 1
C14 C 0.6417(6) 1.1676(15) 0.7883(7) 0.084(4) Uani 0.5 1 d D U P A 1
H14P H 0.637891 1.188947 0.760738 0.126 Uiso 0.5 1 calc R U P A 1
H14Q H 0.651588 1.228074 0.804268 0.126 Uiso 0.5 1 calc R U P A 1
H14R H 0.616507 1.143990 0.796854 0.126 Uiso 0.5 1 calc R U P A 1
C15 C 0.6788(7) 1.0518(18) 0.8385(4) 0.107(4) Uani 0.5 1 d D U P A 1
H15A H 0.654110 1.062941 0.850488 0.160 Uiso 0.5 1 calc R U P A 1
H15B H 0.699064 1.099559 0.850617 0.160 Uiso 0.5 1 calc R U P A 1
H15C H 0.687338 0.978064 0.842553 0.160 Uiso 0.5 1 calc R U P A 1
C16 C 0.7121(4) 1.1100(19) 0.7802(7) 0.107(4) Uani 0.5 1 d D U P A 1
H16A H 0.731979 1.056124 0.788291 0.160 Uiso 0.5 1 calc R U P A 1
H16B H 0.719866 1.177970 0.792426 0.160 Uiso 0.5 1 calc R U P A 1
H16C H 0.710083 1.117584 0.751646 0.160 Uiso 0.5 1 calc R U P A 1
C13A C 0.6719(2) 1.0756(7) 0.7931(3) 0.0897(19) Uani 0.5 1 d D U P A 2
C14A C 0.6437(7) 1.1655(18) 0.8033(6) 0.085(4) Uani 0.5 1 d D U P A 2
H14S H 0.621058 1.168153 0.783453 0.128 Uiso 0.5 1 calc R U P A 2
H14T H 0.657703 1.233482 0.803798 0.128 Uiso 0.5 1 calc R U P A 2
H14U H 0.634541 1.151837 0.829002 0.128 Uiso 0.5 1 calc R U P A 2
C15A C 0.6940(5) 1.1185(16) 0.7572(5) 0.093(4) Uani 0.5 1 d D U P A 2
H15D H 0.717953 1.076966 0.755121 0.140 Uiso 0.5 1 calc R U P A 2
H15E H 0.700918 1.193288 0.761578 0.140 Uiso 0.5 1 calc R U P A 2
H15F H 0.676531 1.111656 0.732941 0.140 Uiso 0.5 1 calc R U P A 2
C16A C 0.7031(6) 1.0494(17) 0.8268(6) 0.103(4) Uani 0.5 1 d D U P A 2
H16D H 0.695841 0.983779 0.839613 0.155 Uiso 0.5 1 calc R U P A 2
H16E H 0.704733 1.107591 0.845828 0.155 Uiso 0.5 1 calc R U P A 2
H16F H 0.728755 1.040159 0.816531 0.155 Uiso 0.5 1 calc R U P A 2
C18 C 0.50588(16) 0.6838(6) 0.7603(2) 0.0530(14) Uani 1 1 d . . . . .
H18 H 0.513332 0.655190 0.785485 0.064 Uiso 1 1 calc R U . . .
C19 C 0.46792(17) 0.7303(5) 0.7529(2) 0.0506(13) Uani 1 1 d . . . . .
C20 C 0.45695(18) 0.7681(6) 0.7156(2) 0.0601(15) Uani 1 1 d . . . . .
H20 H 0.431357 0.797147 0.709774 0.072 Uiso 1 1 calc R U . . .
C21 C 0.48333(18) 0.7646(6) 0.6855(2) 0.0589(15) Uani 1 1 d . . . . .
H21 H 0.475705 0.791835 0.660083 0.071 Uiso 1 1 calc R U . . .
C22 C 0.52040(16) 0.7200(5) 0.69447(17) 0.0483(12) Uani 1 1 d . . . . .
C23 C 0.58408(15) 0.6589(5) 0.68026(17) 0.0457(11) Uani 1 1 d . . . . .
C24 C 0.55013(18) 0.7432(6) 0.62752(19) 0.0534(13) Uani 1 1 d . . . . .
C25 C 0.5249(2) 0.7993(7) 0.6008(2) 0.0680(18) Uani 1 1 d . . . . .
H25 H 0.499798 0.820982 0.607835 0.082 Uiso 1 1 calc R U . . .
C26 C 0.5360(2) 0.8239(7) 0.5642(2) 0.0699(18) Uani 1 1 d . . . . .
C27 C 0.5732(2) 0.7886(8) 0.5527(2) 0.0707(19) Uani 1 1 d . . . . .
C28 C 0.5991(2) 0.7312(7) 0.5792(2) 0.0619(16) Uani 1 1 d . . . . .
H28 H 0.623778 0.706849 0.572069 0.074 Uiso 1 1 calc R U . . .
C29 C 0.58700(18) 0.7112(6) 0.61662(19) 0.0542(14) Uani 1 1 d . . . . .
C30 C 0.64564(16) 0.6145(5) 0.64773(17) 0.0483(12) Uani 1 1 d . . . . .
C31 C 0.6491(2) 0.5096(7) 0.6368(3) 0.074(2) Uani 1 1 d . . . . .
H31 H 0.626162 0.466565 0.632991 0.089 Uiso 1 1 calc R U . . .
C32 C 0.6861(2) 0.4659(7) 0.6311(3) 0.078(2) Uani 1 1 d . . . . .
H32 H 0.687705 0.393353 0.623943 0.094 Uiso 1 1 calc R U . . .
C33 C 0.72025(18) 0.5263(6) 0.63574(19) 0.0567(14) Uani 1 1 d . . . . .
C34 C 0.71642(18) 0.6307(6) 0.6473(2) 0.0585(15) Uani 1 1 d . . . . .
H34 H 0.739512 0.672943 0.651426 0.070 Uiso 1 1 calc R U . . .
C35 C 0.67953(18) 0.6778(6) 0.6531(2) 0.0582(15) Uani 1 1 d . . . . .
H35 H 0.677892 0.750178 0.660528 0.070 Uiso 1 1 calc R U . . .
C36 C 0.43928(19) 0.7308(7) 0.7853(2) 0.0657(17) Uani 1 1 d . . . . .
C37 C 0.4608(3) 0.7618(16) 0.8241(3) 0.128(6) Uani 1 1 d . . . . .
H37A H 0.479723 0.706251 0.832798 0.191 Uiso 1 1 calc R U . . .
H37B H 0.441742 0.770509 0.843577 0.191 Uiso 1 1 calc R U . . .
H37C H 0.474760 0.828815 0.821211 0.191 Uiso 1 1 calc R U . . .
C38 C 0.4063(3) 0.8136(12) 0.7769(4) 0.110(4) Uani 1 1 d . . . . .
H38A H 0.415775 0.871373 0.761123 0.165 Uiso 1 1 calc R U . . .
H38B H 0.398684 0.842104 0.801614 0.165 Uiso 1 1 calc R U . . .
H38C H 0.383388 0.779885 0.762447 0.165 Uiso 1 1 calc R U . . .
C39 C 0.4222(4) 0.6220(10) 0.7887(5) 0.126(5) Uani 1 1 d . . . . .
H39A H 0.404371 0.606569 0.765259 0.190 Uiso 1 1 calc R U . . .
H39B H 0.407514 0.618746 0.811862 0.190 Uiso 1 1 calc R U . . .
H39C H 0.443491 0.569535 0.791141 0.190 Uiso 1 1 calc R U . . .
C40 C 0.5096(3) 0.8935(11) 0.5359(3) 0.098(3) Uani 1 1 d . . . . .
H40A H 0.483919 0.902916 0.546116 0.147 Uiso 1 1 calc R U . . .
H40B H 0.505922 0.859209 0.510207 0.147 Uiso 1 1 calc R U . . .
H40C H 0.522057 0.962892 0.533394 0.147 Uiso 1 1 calc R U . . .
C41 C 0.5854(3) 0.8111(10) 0.5119(3) 0.089(3) Uani 1 1 d . . . . .
H41A H 0.562394 0.804570 0.492681 0.133 Uiso 1 1 calc R U . . .
H41B H 0.605590 0.760038 0.505805 0.133 Uiso 1 1 calc R U . . .
H41C H 0.596043 0.883205 0.511112 0.133 Uiso 1 1 calc R U . . .
C42 C 0.7602(2) 0.4812(9) 0.6251(3) 0.080(2) Uani 1 1 d . U . . .
C43 C 0.7956(2) 0.5402(11) 0.6479(3) 0.096(3) Uani 1 1 d . U . . .
H43A H 0.794917 0.615330 0.640478 0.143 Uiso 1 1 calc R U . . .
H43B H 0.820357 0.508531 0.641287 0.143 Uiso 1 1 calc R U . . .
H43C H 0.793676 0.533789 0.676076 0.143 Uiso 1 1 calc R U . . .
C44 C 0.7624(3) 0.5020(12) 0.5814(3) 0.106(3) Uani 1 1 d . U . . .
H44A H 0.742115 0.460317 0.566134 0.159 Uiso 1 1 calc R U . . .
H44B H 0.788461 0.481441 0.574158 0.159 Uiso 1 1 calc R U . . .
H44C H 0.758055 0.577644 0.575926 0.159 Uiso 1 1 calc R U . . .
C45 C 0.7640(4) 0.3674(12) 0.6356(6) 0.132(4) Uani 1 1 d . U . . .
H45A H 0.758931 0.357606 0.662947 0.197 Uiso 1 1 calc R U . . .
H45B H 0.790789 0.343241 0.631989 0.197 Uiso 1 1 calc R U . . .
H45C H 0.744977 0.326025 0.618629 0.197 Uiso 1 1 calc R U . . .
C46 C 0.59101(16) 0.6065(6) 0.80037(18) 0.0544(14) Uani 1 1 d . . . . .
C47 C 0.60170(19) 0.6813(6) 0.8297(2) 0.0585(15) Uani 1 1 d . . . . .
H47 H 0.612081 0.747695 0.822608 0.070 Uiso 1 1 calc R U . . .
C48 C 0.5974(2) 0.6605(9) 0.8702(2) 0.076(2) Uani 1 1 d . . . . .
C49 C 0.5828(3) 0.5640(10) 0.8798(2) 0.090(3) Uani 1 1 d . . . . .
H49 H 0.579410 0.549309 0.906442 0.108 Uiso 1 1 calc R U . . .
C50 C 0.5726(3) 0.4867(9) 0.8517(2) 0.080(2) Uani 1 1 d . . . . .
H50 H 0.563501 0.419352 0.859419 0.095 Uiso 1 1 calc R U . . .
C51 C 0.57584(18) 0.5080(6) 0.8119(2) 0.0578(15) Uani 1 1 d . . . . .
C52 C 0.57043(14) 0.4711(5) 0.74318(18) 0.0462(12) Uani 1 1 d . . . . .
C53 C 0.54780(18) 0.3333(6) 0.7793(2) 0.0595(15) Uani 1 1 d . . . . .
C54 C 0.5358(2) 0.2626(7) 0.8076(3) 0.074(2) Uani 1 1 d . . . . .
H54 H 0.539228 0.280561 0.834542 0.089 Uiso 1 1 calc R U . . .
C55 C 0.5188(3) 0.1660(7) 0.7955(3) 0.083(3) Uani 1 1 d . . . . .
C56 C 0.5134(2) 0.1365(7) 0.7559(3) 0.079(2) Uani 1 1 d . . . . .
C57 C 0.52528(19) 0.2071(6) 0.7274(3) 0.0682(18) Uani 1 1 d . . . . .
H57 H 0.521985 0.189285 0.700436 0.082 Uiso 1 1 calc R U . . .
C58 C 0.54237(17) 0.3057(5) 0.7401(2) 0.0560(14) Uani 1 1 d . . . . .
C59 C 0.55724(18) 0.3852(6) 0.6767(2) 0.0580(15) Uani 1 1 d . . . . .
C60 C 0.5775(2) 0.3051(6) 0.6592(3) 0.0635(16) Uani 1 1 d . . . . .
H60 H 0.591947 0.254608 0.675269 0.076 Uiso 1 1 calc R U . . .
C61 C 0.5771(2) 0.2972(7) 0.6192(3) 0.0720(19) Uani 1 1 d . . . . .
H61 H 0.591460 0.241675 0.608442 0.086 Uiso 1 1 calc R U . . .
C62 C 0.5557(2) 0.3699(7) 0.5936(3) 0.0714(19) Uani 1 1 d . . . . .
C63 C 0.5352(3) 0.4504(8) 0.6114(3) 0.074(2) Uani 1 1 d . . . . .
H63 H 0.520414 0.500317 0.595311 0.089 Uiso 1 1 calc R U . . .
C64 C 0.5357(2) 0.4596(7) 0.6522(2) 0.0651(17) Uani 1 1 d . . . . .
H64 H 0.521636 0.515357 0.663303 0.078 Uiso 1 1 calc R U . . .
C65 C 0.6081(3) 0.7486(8) 0.9004(3) 0.091(2) Uani 0.5 1 d D U P B 1
C66 C 0.5865(6) 0.8519(14) 0.8837(7) 0.089(4) Uani 0.5 1 d D U P B 1
H66A H 0.596326 0.870876 0.858658 0.133 Uiso 0.5 1 calc R U P B 1
H66B H 0.591653 0.910217 0.902307 0.133 Uiso 0.5 1 calc R U P B 1
H66C H 0.558063 0.838745 0.879603 0.133 Uiso 0.5 1 calc R U P B 1
C67 C 0.5974(7) 0.735(2) 0.9430(4) 0.098(4) Uani 0.5 1 d D U P B 1
H67A H 0.568736 0.740329 0.943453 0.147 Uiso 0.5 1 calc R U P B 1
H67B H 0.610221 0.790910 0.959446 0.147 Uiso 0.5 1 calc R U P B 1
H67C H 0.606355 0.665507 0.952907 0.147 Uiso 0.5 1 calc R U P B 1
C68 C 0.6532(3) 0.771(2) 0.9003(7) 0.101(4) Uani 0.5 1 d D U P B 1
H68A H 0.667847 0.704325 0.903246 0.152 Uiso 0.5 1 calc R U P B 1
H68B H 0.661842 0.818523 0.922162 0.152 Uiso 0.5 1 calc R U P B 1
H68C H 0.658293 0.805077 0.875596 0.152 Uiso 0.5 1 calc R U P B 1
C65A C 0.6081(3) 0.7486(8) 0.9004(3) 0.091(2) Uani 0.5 1 d D U P B 2
C66A C 0.6019(7) 0.8647(12) 0.8861(8) 0.100(4) Uani 0.5 1 d D U P B 2
H66D H 0.624733 0.887511 0.872895 0.150 Uiso 0.5 1 calc R U P B 2
H66E H 0.599048 0.910934 0.908613 0.150 Uiso 0.5 1 calc R U P B 2
H66F H 0.578092 0.868998 0.867811 0.150 Uiso 0.5 1 calc R U P B 2
C67A C 0.6507(4) 0.729(2) 0.9193(7) 0.107(4) Uani 0.5 1 d D U P B 2
H67D H 0.649821 0.686223 0.943041 0.161 Uiso 0.5 1 calc R U P B 2
H67E H 0.663459 0.796989 0.925967 0.161 Uiso 0.5 1 calc R U P B 2
H67F H 0.665765 0.690860 0.900699 0.161 Uiso 0.5 1 calc R U P B 2
C68A C 0.5798(6) 0.730(2) 0.9334(5) 0.094(4) Uani 0.5 1 d D U P B 2
H68D H 0.552769 0.720834 0.921515 0.141 Uiso 0.5 1 calc R U P B 2
H68E H 0.580981 0.791897 0.950907 0.141 Uiso 0.5 1 calc R U P B 2
H68F H 0.588126 0.666704 0.948437 0.141 Uiso 0.5 1 calc R U P B 2
C69 C 0.5050(5) 0.0920(12) 0.8262(5) 0.131(5) Uani 1 1 d . . . . .
H69A H 0.517418 0.022367 0.824048 0.196 Uiso 1 1 calc R U . . .
H69B H 0.476306 0.084276 0.822195 0.196 Uiso 1 1 calc R U . . .
H69C H 0.512392 0.121347 0.852344 0.196 Uiso 1 1 calc R U . . .
C70 C 0.4935(3) 0.0334(8) 0.7418(4) 0.099(3) Uani 1 1 d . . . . .
H70A H 0.508421 -0.026883 0.753553 0.148 Uiso 1 1 calc R U . . .
H70B H 0.492765 0.029145 0.713206 0.148 Uiso 1 1 calc R U . . .
H70C H 0.466582 0.031648 0.749500 0.148 Uiso 1 1 calc R U . . .
C71 C 0.5553(4) 0.3640(10) 0.5487(3) 0.092(3) Uani 1 1 d . . . . .
C72 C 0.5112(5) 0.3612(13) 0.5308(4) 0.126(5) Uani 1 1 d . . . . .
H72A H 0.496992 0.306187 0.543955 0.189 Uiso 1 1 calc R U . . .
H72B H 0.510096 0.345316 0.502771 0.189 Uiso 1 1 calc R U . . .
H72C H 0.498942 0.430313 0.534548 0.189 Uiso 1 1 calc R U . . .
C73 C 0.5770(5) 0.2650(12) 0.5351(4) 0.113(4) Uani 1 1 d . . . . .
H73A H 0.605007 0.269611 0.544463 0.170 Uiso 1 1 calc R U . . .
H73B H 0.574078 0.261437 0.506479 0.170 Uiso 1 1 calc R U . . .
H73C H 0.565630 0.201185 0.545863 0.170 Uiso 1 1 calc R U . . .
C74 C 0.5744(6) 0.4671(14) 0.5331(4) 0.136(6) Uani 1 1 d . . . . .
H74A H 0.558844 0.529040 0.539355 0.203 Uiso 1 1 calc R U . . .
H74B H 0.574971 0.462044 0.504625 0.203 Uiso 1 1 calc R U . . .
H74C H 0.601379 0.474562 0.545470 0.203 Uiso 1 1 calc R U . . .
Ir2 Ir 0.23302(2) 0.13382(2) 0.59231(2) 0.04410(9) Uani 1 1 d . . . . .
N7 N 0.24431(16) 0.0664(4) 0.67536(13) 0.0463(10) Uani 1 1 d . . . . .
N8 N 0.23958(15) 0.2399(4) 0.67674(13) 0.0445(9) Uani 1 1 d . . . . .
N9 N 0.27470(14) 0.3233(4) 0.56571(15) 0.0487(10) Uani 1 1 d . . . . .
N10 N 0.21212(14) 0.3689(4) 0.55889(14) 0.0470(10) Uani 1 1 d . . . . .
N11 N 0.16111(15) 0.0513(4) 0.54850(14) 0.0498(10) Uani 1 1 d . . . . .
N12 N 0.14344(17) 0.0886(5) 0.60632(15) 0.0549(12) Uani 1 1 d . . . . .
C81 C 0.23869(17) 0.1550(4) 0.65182(16) 0.0441(11) Uani 1 1 d . . . . .
C82 C 0.24750(18) 0.0933(5) 0.71490(17) 0.0483(12) Uani 1 1 d . . . . .
C83 C 0.250000 0.0346(7) 0.750000 0.0534(19) Uani 1 2 d S T P . .
H83 H 0.249998 -0.040704 0.749999 0.064 Uiso 1 2 calc R U P . .
C84 C 0.250000 0.2665(7) 0.750000 0.0436(15) Uani 1 2 d S T P . .
H84 H 0.250000 0.341855 0.750001 0.052 Uiso 1 2 calc R U P . .
C85 C 0.24531(17) 0.2070(4) 0.71591(16) 0.0447(11) Uani 1 1 d . . . . .
C86 C 0.2351(3) 0.3508(5) 0.66547(19) 0.0598(15) Uani 1 1 d . . . . .
H86A H 0.260657 0.386610 0.669814 0.090 Uiso 1 1 calc R U . . .
H86B H 0.216249 0.384981 0.681280 0.090 Uiso 1 1 calc R U . . .
H86C H 0.225409 0.355433 0.637713 0.090 Uiso 1 1 calc R U . . .
C75 C 0.2480(4) -0.0208(19) 0.6129(7) 0.040(3) Uani 0.45 1 d . U P C 1
C76 C 0.2562(4) -0.1124(17) 0.5922(6) 0.049(3) Uani 0.45 1 d . U P C 1
H76 H 0.251820 -0.110310 0.564420 0.058 Uiso 0.45 1 calc R U P C 1
C77 C 0.2703(4) -0.2066(16) 0.6096(6) 0.053(3) Uani 0.45 1 d . U P C 1
H77 H 0.275348 -0.265921 0.593774 0.064 Uiso 0.45 1 calc R U P C 1
C78 C 0.2774(4) -0.2146(15) 0.6519(6) 0.054(2) Uani 0.45 1 d . U P C 1
C79 C 0.2702(4) -0.1282(16) 0.6738(6) 0.048(3) Uani 0.45 1 d . U P C 1
H79 H 0.274939 -0.131589 0.701501 0.057 Uiso 0.45 1 calc R U P C 1
C80 C 0.2554(5) -0.031(2) 0.6552(8) 0.044(3) Uani 0.45 1 d . U P C 1
C87 C 0.2964(5) -0.3152(15) 0.6710(5) 0.068(3) Uani 0.45 1 d D U P C 1
C88 C 0.2717(8) -0.355(2) 0.7039(7) 0.103(5) Uani 0.45 1 d D U P C 1
H88A H 0.244963 -0.372372 0.692675 0.155 Uiso 0.45 1 calc R U P C 1
H88B H 0.284088 -0.418108 0.716239 0.155 Uiso 0.45 1 calc R U P C 1
H88C H 0.270383 -0.298959 0.723625 0.155 Uiso 0.45 1 calc R U P C 1
C89 C 0.2969(10) -0.403(3) 0.6393(9) 0.085(6) Uani 0.45 1 d D U P C 1
H89A H 0.269792 -0.419887 0.629238 0.127 Uiso 0.45 1 calc R U P C 1
H89B H 0.311401 -0.377045 0.617890 0.127 Uiso 0.45 1 calc R U P C 1
H89C H 0.309797 -0.466217 0.650888 0.127 Uiso 0.45 1 calc R U P C 1
C90 C 0.3384(6) -0.287(2) 0.6873(8) 0.103(5) Uani 0.45 1 d D U P C 1
H90A H 0.351222 -0.349450 0.699625 0.155 Uiso 0.45 1 calc R U P C 1
H90B H 0.353282 -0.262605 0.665872 0.155 Uiso 0.45 1 calc R U P C 1
H90C H 0.337589 -0.230074 0.706704 0.155 Uiso 0.45 1 calc R U P C 1
C75A C 0.2373(4) -0.0228(16) 0.6137(6) 0.045(3) Uani 0.55 1 d . U P C 2
C76A C 0.2429(3) -0.1141(13) 0.5924(5) 0.050(2) Uani 0.55 1 d . U P C 2
H76A H 0.238083 -0.111381 0.564700 0.061 Uiso 0.55 1 calc R U P C 2
C77A C 0.2553(3) -0.2090(12) 0.6098(5) 0.055(2) Uani 0.55 1 d . U P C 2
H77A H 0.258654 -0.269567 0.593965 0.066 Uiso 0.55 1 calc R U P C 2
C78A C 0.2630(4) -0.2166(12) 0.6505(5) 0.056(2) Uani 0.55 1 d . U P C 2
C79A C 0.2572(4) -0.1246(12) 0.6725(5) 0.048(2) Uani 0.55 1 d . U P C 2
H79A H 0.261798 -0.126261 0.700246 0.057 Uiso 0.55 1 calc R U P C 2
C80A C 0.2449(4) -0.0328(16) 0.6539(6) 0.044(2) Uani 0.55 1 d . U P C 2
C87A C 0.2792(4) -0.3228(12) 0.6719(4) 0.066(2) Uani 0.55 1 d D U P C 2
C88A C 0.2438(5) -0.3706(11) 0.6931(5) 0.078(3) Uani 0.55 1 d D U P C 2
H88D H 0.221641 -0.386176 0.673644 0.117 Uiso 0.55 1 calc R U P C 2
H88E H 0.252365 -0.436033 0.706803 0.117 Uiso 0.55 1 calc R U P C 2
H88F H 0.235454 -0.319016 0.712083 0.117 Uiso 0.55 1 calc R U P C 2
C89A C 0.2909(8) -0.412(2) 0.6442(7) 0.078(4) Uani 0.55 1 d D U P C 2
H89D H 0.268873 -0.425883 0.624374 0.116 Uiso 0.55 1 calc R U P C 2
H89E H 0.313981 -0.389691 0.631370 0.116 Uiso 0.55 1 calc R U P C 2
H89F H 0.297121 -0.476609 0.659391 0.116 Uiso 0.55 1 calc R U P C 2
C90A C 0.3133(5) -0.2993(13) 0.7034(6) 0.096(4) Uani 0.55 1 d D U P C 2
H90D H 0.305497 -0.242814 0.720704 0.144 Uiso 0.55 1 calc R U P C 2
H90E H 0.319665 -0.363581 0.718822 0.144 Uiso 0.55 1 calc R U P C 2
H90F H 0.336526 -0.276663 0.690800 0.144 Uiso 0.55 1 calc R U P C 2
C91 C 0.29450(17) 0.1529(5) 0.59142(16) 0.0487(12) Uani 1 1 d . . . . .
C92 C 0.3246(2) 0.0793(6) 0.6017(2) 0.0601(15) Uani 1 1 d . . . . .
H92 H 0.317406 0.013193 0.612238 0.072 Uiso 1 1 calc R U . . .
C93 C 0.3646(2) 0.0974(8) 0.5975(2) 0.070(2) Uani 1 1 d . . . . .
C94 C 0.3748(2) 0.1983(8) 0.5832(2) 0.074(2) Uani 1 1 d . . . . .
H94 H 0.401600 0.214523 0.580723 0.089 Uiso 1 1 calc R U . . .
C95 C 0.3460(2) 0.2735(7) 0.5729(2) 0.0665(17) Uani 1 1 d . . . . .
H95 H 0.353167 0.340390 0.562977 0.080 Uiso 1 1 calc R U . . .
C96 C 0.30654(17) 0.2515(6) 0.57693(17) 0.0520(13) Uani 1 1 d . . . . .
C97 C 0.23703(17) 0.2881(5) 0.57166(15) 0.0434(10) Uani 1 1 d . . . . .
C98 C 0.27345(18) 0.4258(6) 0.54934(17) 0.0522(13) Uani 1 1 d . . . . .
C99 C 0.3022(2) 0.4972(6) 0.5375(2) 0.0605(15) Uani 1 1 d . . . . .
H99 H 0.329345 0.479161 0.540823 0.073 Uiso 1 1 calc R U . . .
C100 C 0.2902(2) 0.5940(6) 0.5210(2) 0.0617(15) Uani 1 1 d . . . . .
C101 C 0.2496(2) 0.6229(5) 0.51681(18) 0.0552(14) Uani 1 1 d . . . . .
C102 C 0.2210(2) 0.5521(5) 0.52890(18) 0.0540(13) Uani 1 1 d . . . . .
H102 H 0.193856 0.570174 0.526070 0.065 Uiso 1 1 calc R U . . .
C103 C 0.23355(18) 0.4557(5) 0.54497(16) 0.0489(12) Uani 1 1 d . . . . .
C114 C 0.3207(3) 0.6727(9) 0.5089(4) 0.094(3) Uani 1 1 d . . . . .
H11A H 0.316799 0.741419 0.521360 0.141 Uiso 1 1 calc R U . . .
H11B H 0.317740 0.681144 0.480423 0.141 Uiso 1 1 calc R U . . .
H11C H 0.347201 0.646247 0.517276 0.141 Uiso 1 1 calc R U . . .
C115 C 0.2357(3) 0.7284(6) 0.4979(2) 0.0682(18) Uani 1 1 d . . . . .
H11D H 0.251557 0.786633 0.510027 0.102 Uiso 1 1 calc R U . . .
H11E H 0.207937 0.739786 0.501751 0.102 Uiso 1 1 calc R U . . .
H11F H 0.238836 0.726173 0.469804 0.102 Uiso 1 1 calc R U . . .
C120 C 0.22692(19) 0.0825(5) 0.53356(16) 0.0485(12) Uani 1 1 d . . . . .
C121 C 0.2565(2) 0.0745(6) 0.50722(17) 0.0559(14) Uani 1 1 d . . . . .
H121 H 0.282440 0.097053 0.515798 0.067 Uiso 1 1 calc R U . . .
C122 C 0.2490(2) 0.0345(7) 0.46898(18) 0.0622(16) Uani 1 1 d . . . . .
C123 C 0.2112(2) -0.0008(7) 0.45700(18) 0.0641(17) Uani 1 1 d . . . . .
H123 H 0.205548 -0.026971 0.431129 0.077 Uiso 1 1 calc R U . . .
C124 C 0.1810(2) 0.0014(6) 0.48225(18) 0.0583(15) Uani 1 1 d . . . . .
H124 H 0.155486 -0.025033 0.474021 0.070 Uiso 1 1 calc R U . . .
C125 C 0.18969(18) 0.0436(5) 0.51996(16) 0.0472(12) Uani 1 1 d . . . . .
C126 C 0.17374(18) 0.0970(5) 0.58368(17) 0.0481(12) Uani 1 1 d . . . . .
C127 C 0.1220(2) 0.0147(6) 0.54838(18) 0.0545(13) Uani 1 1 d . . . . .
C128 C 0.0959(2) -0.0377(8) 0.5207(2) 0.071(2) Uani 1 1 d . . . . .
H128 H 0.103100 -0.052541 0.495239 0.086 Uiso 1 1 calc R U . . .
C129 C 0.0583(2) -0.0680(8) 0.5319(3) 0.077(2) Uani 1 1 d . . . . .
C130 C 0.0472(2) -0.0412(8) 0.5695(3) 0.074(2) Uani 1 1 d . . . . .
C131 C 0.0735(2) 0.0147(7) 0.5960(2) 0.0691(19) Uani 1 1 d . . . . .
H131 H 0.065810 0.034914 0.620882 0.083 Uiso 1 1 calc R U . . .
C132 C 0.1105(2) 0.0399(6) 0.5856(2) 0.0588(15) Uani 1 1 d . . . . .
C133 C 0.1414(2) 0.1336(5) 0.64562(17) 0.0526(14) Uani 1 1 d . . . . .
C134 C 0.1453(3) 0.0690(7) 0.6781(2) 0.075(2) Uani 1 1 d . . . . .
H134 H 0.150686 -0.004377 0.675499 0.090 Uiso 1 1 calc R U . . .
C135 C 0.1411(3) 0.1126(7) 0.7154(2) 0.078(2) Uani 1 1 d . . . . .
H135 H 0.143766 0.067391 0.737607 0.094 Uiso 1 1 calc R U . . .
C136 C 0.1334(2) 0.2173(6) 0.7205(2) 0.0596(15) Uani 1 1 d . . . . .
C137 C 0.1297(3) 0.2816(7) 0.6872(2) 0.078(2) Uani 1 1 d . . . . .
H137 H 0.124249 0.355076 0.689681 0.093 Uiso 1 1 calc R U . . .
C138 C 0.1340(3) 0.2383(7) 0.6498(2) 0.079(2) Uani 1 1 d . . . . .
H138 H 0.131675 0.283078 0.627472 0.095 Uiso 1 1 calc R U . . .
C139 C 0.2821(3) 0.0333(9) 0.4409(2) 0.085(3) Uani 1 1 d . . . . .
C143 C 0.0310(3) -0.1334(12) 0.5031(4) 0.110(4) Uani 1 1 d . . . . .
H14A H 0.043467 -0.143960 0.478844 0.165 Uiso 1 1 calc R U . . .
H14B H 0.005967 -0.095580 0.497284 0.165 Uiso 1 1 calc R U . . .
H14C H 0.025942 -0.202443 0.514770 0.165 Uiso 1 1 calc R U . . .
C144 C 0.0071(3) -0.0759(12) 0.5815(3) 0.104(4) Uani 1 1 d . . . . .
H14D H -0.013845 -0.042412 0.564191 0.156 Uiso 1 1 calc R U . . .
H14E H 0.004735 -0.054385 0.608572 0.156 Uiso 1 1 calc R U . . .
H14F H 0.004759 -0.153236 0.579318 0.156 Uiso 1 1 calc R U . . .
C145 C 0.1261(3) 0.2671(9) 0.7611(2) 0.078(2) Uani 1 1 d . . . . .
C146 C 0.1430(5) 0.1937(12) 0.7952(3) 0.116(4) Uani 1 1 d . . . . .
H14G H 0.131245 0.122926 0.791847 0.174 Uiso 1 1 calc R U . . .
H14H H 0.136752 0.223652 0.820219 0.174 Uiso 1 1 calc R U . . .
H14I H 0.171668 0.188252 0.795005 0.174 Uiso 1 1 calc R U . . .
C147 C 0.0824(3) 0.2789(16) 0.7625(4) 0.139(7) Uani 1 1 d . . . . .
H14J H 0.073704 0.346808 0.750740 0.209 Uiso 1 1 calc R U . . .
H14K H 0.076178 0.276976 0.789835 0.209 Uiso 1 1 calc R U . . .
H14L H 0.068691 0.220728 0.747989 0.209 Uiso 1 1 calc R U . . .
C148 C 0.1479(3) 0.3734(10) 0.7667(3) 0.097(3) Uani 1 1 d . . . . .
H14M H 0.176236 0.361804 0.765924 0.145 Uiso 1 1 calc R U . . .
H14N H 0.143014 0.403894 0.792041 0.145 Uiso 1 1 calc R U . . .
H14O H 0.138348 0.422251 0.745696 0.145 Uiso 1 1 calc R U . . .
C110_1 C 0.3940(4) 0.0003(14) 0.6073(4) 0.081(3) Uani 0.5 1 d D U P D 1
C111_1 C 0.4336(5) 0.0482(16) 0.6258(6) 0.090(4) Uani 0.5 1 d D U P D 1
H11A_1 H 0.448704 0.075273 0.604973 0.135 Uiso 0.5 1 calc R U P D 1
H11B_1 H 0.448906 -0.006920 0.640527 0.135 Uiso 0.5 1 calc R U P D 1
H11C_1 H 0.428189 0.106347 0.643437 0.135 Uiso 0.5 1 calc R U P D 1
C112_1 C 0.3787(5) -0.0833(16) 0.6357(5) 0.084(3) Uani 0.5 1 d D U P D 1
H11D_1 H 0.367853 -0.046785 0.657507 0.126 Uiso 0.5 1 calc R U P D 1
H11E_1 H 0.400487 -0.129143 0.645835 0.126 Uiso 0.5 1 calc R U P D 1
H11F_1 H 0.358027 -0.126382 0.621580 0.126 Uiso 0.5 1 calc R U P D 1
C113_1 C 0.4011(7) -0.053(2) 0.5677(5) 0.085(4) Uani 0.5 1 d D U P D 1
H11G_1 H 0.376065 -0.079457 0.554960 0.128 Uiso 0.5 1 calc R U P D 1
H11H_1 H 0.419503 -0.112507 0.572533 0.128 Uiso 0.5 1 calc R U P D 1
H11I_1 H 0.412327 -0.001076 0.550672 0.128 Uiso 0.5 1 calc R U P D 1
C110_2 C 0.3983(4) 0.0173(13) 0.6056(4) 0.072(3) Uani 0.5 1 d D U P D 2
C111_2 C 0.4408(4) 0.0628(15) 0.6054(6) 0.077(3) Uani 0.5 1 d D U P D 2
H11A_2 H 0.444358 0.090832 0.579359 0.116 Uiso 0.5 1 calc R U P D 2
H11B_2 H 0.460019 0.006283 0.611980 0.116 Uiso 0.5 1 calc R U P D 2
H11C_2 H 0.444668 0.119879 0.624776 0.116 Uiso 0.5 1 calc R U P D 2
C112_2 C 0.3905(6) -0.0703(17) 0.5738(5) 0.081(4) Uani 0.5 1 d D U P D 2
H11D_2 H 0.367837 -0.113378 0.579690 0.121 Uiso 0.5 1 calc R U P D 2
H11E_2 H 0.413778 -0.115676 0.573569 0.121 Uiso 0.5 1 calc R U P D 2
H11F_2 H 0.384827 -0.036948 0.548071 0.121 Uiso 0.5 1 calc R U P D 2
C113_2 C 0.3939(5) -0.0321(16) 0.6466(4) 0.077(3) Uani 0.5 1 d D U P D 2
H11G_2 H 0.399858 0.021797 0.666873 0.116 Uiso 0.5 1 calc R U P D 2
H11H_2 H 0.412326 -0.091591 0.651087 0.116 Uiso 0.5 1 calc R U P D 2
H11I_2 H 0.366904 -0.057609 0.647593 0.116 Uiso 0.5 1 calc R U P D 2
C104_3 C 0.1682(13) 0.371(4) 0.5609(19) 0.050(5) Uani 0.3 1 d D U P E 1
C105_3 C 0.1553(9) 0.459(4) 0.5811(13) 0.054(5) Uani 0.3 1 d D U P E 1
H105_3 H 0.172219 0.513465 0.592120 0.065 Uiso 0.3 1 calc R U P E 1
C106_3 C 0.1144(9) 0.458(3) 0.5831(11) 0.056(4) Uani 0.3 1 d D U P E 1
H106_3 H 0.103571 0.513963 0.597186 0.067 Uiso 0.3 1 calc R U P E 1
C107_3 C 0.0881(6) 0.381(2) 0.5663(12) 0.059(4) Uani 0.3 1 d D U P E 1
C108_3 C 0.1041(10) 0.299(2) 0.5452(11) 0.056(4) Uani 0.3 1 d D U P E 1
H108_3 H 0.087117 0.245687 0.533634 0.067 Uiso 0.3 1 calc R U P E 1
C109_3 C 0.1447(9) 0.294(3) 0.5407(13) 0.052(5) Uani 0.3 1 d D U P E 1
H109_3 H 0.155411 0.241568 0.524899 0.063 Uiso 0.3 1 calc R U P E 1
C116_3 C 0.0429(6) 0.3992(18) 0.5679(6) 0.072(4) Uani 0.3 1 d D U P E 1
C117_3 C 0.0216(8) 0.419(3) 0.5263(6) 0.085(5) Uani 0.3 1 d D U P E 1
H11A_3 H -0.006649 0.429512 0.528282 0.127 Uiso 0.3 1 calc R U P E 1
H11B_3 H 0.032610 0.481848 0.514744 0.127 Uiso 0.3 1 calc R U P E 1
H11C_3 H 0.025263 0.357026 0.509629 0.127 Uiso 0.3 1 calc R U P E 1
C118_3 C 0.0335(8) 0.494(2) 0.5951(9) 0.089(6) Uani 0.3 1 d D U P E 1
H11D_3 H 0.004886 0.501141 0.595042 0.134 Uiso 0.3 1 calc R U P E 1
H11E_3 H 0.045126 0.479688 0.621828 0.134 Uiso 0.3 1 calc R U P E 1
H11F_3 H 0.044573 0.559277 0.585454 0.134 Uiso 0.3 1 calc R U P E 1
C119_3 C 0.0274(8) 0.2933(19) 0.5846(9) 0.084(5) Uani 0.3 1 d D U P E 1
H11G_3 H -0.001008 0.298907 0.586468 0.126 Uiso 0.3 1 calc R U P E 1
H11H_3 H 0.032684 0.234510 0.567186 0.126 Uiso 0.3 1 calc R U P E 1
H11I_3 H 0.040875 0.280187 0.610702 0.126 Uiso 0.3 1 calc R U P E 1
C104_4 C 0.1711(5) 0.3805(16) 0.5627(7) 0.045(2) Uani 0.7 1 d D U P E 2
C105_4 C 0.1570(4) 0.4566(15) 0.5877(4) 0.048(3) Uani 0.7 1 d D U P E 2
H105_4 H 0.175521 0.498753 0.603283 0.058 Uiso 0.7 1 calc R U P E 2
C106_4 C 0.1169(4) 0.4728(12) 0.5908(4) 0.056(2) Uani 0.7 1 d D U P E 2
H106_4 H 0.108278 0.527938 0.606811 0.067 Uiso 0.7 1 calc R U P E 2
C107_4 C 0.0896(3) 0.4057(11) 0.5697(5) 0.063(2) Uani 0.7 1 d D U P E 2
C108_4 C 0.1024(4) 0.3269(10) 0.5447(5) 0.058(2) Uani 0.7 1 d D U P E 2
H108_4 H 0.083985 0.281181 0.530667 0.069 Uiso 0.7 1 calc R U P E 2
C109_4 C 0.1432(4) 0.3166(10) 0.5408(5) 0.050(3) Uani 0.7 1 d D U P E 2
H109_4 H 0.151928 0.265614 0.523168 0.060 Uiso 0.7 1 calc R U P E 2
C116_4 C 0.0451(3) 0.4156(10) 0.5757(4) 0.088(3) Uani 0.7 1 d D U P E 2
C117_4 C 0.0193(4) 0.3396(14) 0.5482(6) 0.121(5) Uani 0.7 1 d D U P E 2
H11A_4 H 0.027296 0.266073 0.553694 0.182 Uiso 0.7 1 calc R U P E 2
H11B_4 H -0.008481 0.348511 0.552664 0.182 Uiso 0.7 1 calc R U P E 2
H11C_4 H 0.022803 0.356528 0.520857 0.182 Uiso 0.7 1 calc R U P E 2
C118_4 C 0.0324(5) 0.5321(11) 0.5669(6) 0.116(4) Uani 0.7 1 d D U P E 2
H11D_4 H 0.004383 0.540352 0.570561 0.174 Uiso 0.7 1 calc R U P E 2
H11E_4 H 0.048007 0.579816 0.584823 0.174 Uiso 0.7 1 calc R U P E 2
H11F_4 H 0.036726 0.549693 0.539859 0.174 Uiso 0.7 1 calc R U P E 2
C119_4 C 0.0398(5) 0.3876(17) 0.6191(4) 0.123(4) Uani 0.7 1 d D U P E 2
H11G_4 H 0.047939 0.313994 0.624376 0.184 Uiso 0.7 1 calc R U P E 2
H11H_4 H 0.056124 0.435119 0.636527 0.184 Uiso 0.7 1 calc R U P E 2
H11I_4 H 0.012094 0.396107 0.623831 0.184 Uiso 0.7 1 calc R U P E 2
C140_5 C 0.3214(6) -0.023(2) 0.4658(7) 0.114(8) Uani 0.5 1 d D U P F 1
H14A_5 H 0.328778 0.018178 0.489648 0.171 Uiso 0.5 1 calc R U P F 1
H14B_5 H 0.343520 -0.023164 0.449435 0.171 Uiso 0.5 1 calc R U P F 1
H14C_5 H 0.315077 -0.095604 0.472732 0.171 Uiso 0.5 1 calc R U P F 1
C141_5 C 0.2729(9) -0.019(3) 0.4039(8) 0.149(11) Uani 0.5 1 d D U P F 1
H14D_5 H 0.246541 -0.049932 0.402934 0.224 Uiso 0.5 1 calc R U P F 1
H14E_5 H 0.292317 -0.074621 0.400729 0.224 Uiso 0.5 1 calc R U P F 1
H14F_5 H 0.273687 0.033246 0.382689 0.224 Uiso 0.5 1 calc R U P F 1
C142_5 C 0.2957(9) 0.1549(18) 0.4378(9) 0.125(9) Uani 0.5 1 d D U P F 1
H14G_5 H 0.275533 0.194522 0.421466 0.187 Uiso 0.5 1 calc R U P F 1
H14H_5 H 0.320689 0.158000 0.425963 0.187 Uiso 0.5 1 calc R U P F 1
H14I_5 H 0.299019 0.186320 0.464000 0.187 Uiso 0.5 1 calc R U P F 1
C140_6 C 0.3219(5) 0.055(2) 0.4591(5) 0.108(7) Uani 0.5 1 d D U P F 2
H14A_6 H 0.324657 0.131404 0.464577 0.163 Uiso 0.5 1 calc R U P F 2
H14B_6 H 0.341311 0.033719 0.441337 0.163 Uiso 0.5 1 calc R U P F 2
H14C_6 H 0.326461 0.015491 0.483680 0.163 Uiso 0.5 1 calc R U P F 2
C141_6 C 0.2816(6) -0.0853(13) 0.4191(5) 0.089(5) Uani 0.5 1 d D U P F 2
H14D_6 H 0.293252 -0.138269 0.437650 0.134 Uiso 0.5 1 calc R U P F 2
H14E_6 H 0.296991 -0.081783 0.396410 0.134 Uiso 0.5 1 calc R U P F 2
H14F_6 H 0.254419 -0.105288 0.410478 0.134 Uiso 0.5 1 calc R U P F 2
C142_6 C 0.2679(6) 0.1120(15) 0.4063(5) 0.103(7) Uani 0.5 1 d D U P F 2
H14G_6 H 0.252222 0.072914 0.385649 0.154 Uiso 0.5 1 calc R U P F 2
H14H_6 H 0.290967 0.143172 0.395641 0.154 Uiso 0.5 1 calc R U P F 2
H14I_6 H 0.251869 0.168516 0.416292 0.154 Uiso 0.5 1 calc R U P F 2


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 C23 2.031(5) . ?
Ir1 C7 2.040(5) . ?
Ir1 C52 2.047(6) . ?
Ir1 C1 2.086(7) . ?
Ir1 C17 2.093(5) . ?
Ir1 C46 2.102(6) . ?
N1 C7 1.361(8) . ?
N1 C8 1.398(7) . ?
N1 C6 1.421(8) . ?
N2 C7 1.331(7) . ?
N2 C11 1.387(7) . ?
N2 C12 1.451(8) . ?
N3 C23 1.370(7) . ?
N3 C24 1.412(8) . ?
N3 C22 1.416(8) . ?
N4 C23 1.355(8) . ?
N4 C29 1.400(8) . ?
N4 C30 1.433(7) . ?
N5 C52 1.386(8) . ?
N5 C53 1.402(10) . ?
N5 C51 1.407(10) . ?
N6 C52 1.367(9) . ?
N6 C58 1.404(8) . ?
N6 C59 1.415(10) . ?
C1 C2 1.374(9) . ?
C1 C6 1.391(8) . ?
C2 C3 1.410(11) . ?
C2 H2 0.9400 . ?
C3 C4 1.389(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.406(9) . ?
C4 C13A 1.550(12) . ?
C4 C13 1.550(12) . ?
C5 C6 1.389(9) . ?
C5 H5 0.9400 . ?
C8 C11 1.394(8) . ?
C8 C9 1.399(7) . ?
C9 H9 0.9400 . ?
C10 C11 1.403(7) 2_656 ?
C10 C11 1.403(7) . ?
C10 H10 0.9400 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C17 C18 1.384(9) . ?
C17 C22 1.403(9) . ?
C13 C16 1.527(9) . ?
C13 C14 1.533(9) . ?
C13 C15 1.568(9) . ?
C14 H14P 0.9700 . ?
C14 H14Q 0.9700 . ?
C14 H14R 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C13A C16A 1.517(9) . ?
C13A C14A 1.531(9) . ?
C13A C15A 1.580(9) . ?
C14A H14S 0.9700 . ?
C14A H14T 0.9700 . ?
C14A H14U 0.9700 . ?
C15A H15D 0.9700 . ?
C15A H15E 0.9700 . ?
C15A H15F 0.9700 . ?
C16A H16D 0.9700 . ?
C16A H16E 0.9700 . ?
C16A H16F 0.9700 . ?
C18 C19 1.407(9) . ?
C18 H18 0.9400 . ?
C19 C20 1.372(10) . ?
C19 C36 1.531(9) . ?
C20 C21 1.419(10) . ?
C20 H20 0.9400 . ?
C21 C22 1.376(8) . ?
C21 H21 0.9400 . ?
C24 C25 1.376(9) . ?
C24 C29 1.390(9) . ?
C25 C26 1.369(12) . ?
C25 H25 0.9400 . ?
C26 C27 1.421(13) . ?
C26 C40 1.518(11) . ?
C27 C28 1.390(11) . ?
C27 C41 1.508(11) . ?
C28 C29 1.395(9) . ?
C28 H28 0.9400 . ?
C30 C31 1.368(11) . ?
C30 C35 1.388(9) . ?
C31 C32 1.393(11) . ?
C31 H31 0.9400 . ?
C32 C33 1.374(12) . ?
C32 H32 0.9400 . ?
C33 C34 1.370(11) . ?
C33 C42 1.534(9) . ?
C34 C35 1.408(9) . ?
C34 H34 0.9400 . ?
C35 H35 0.9400 . ?
C36 C39 1.483(14) . ?
C36 C37 1.494(15) . ?
C36 C38 1.527(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 H37C 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 H38C 0.9700 . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 C45 1.466(18) . ?
C42 C44 1.518(14) . ?
C42 C43 1.546(14) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
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 C47 1.388(11) . ?
C46 C51 1.402(10) . ?
C47 C48 1.418(10) . ?
C47 H47 0.9400 . ?
C48 C49 1.354(16) . ?
C48 C65A 1.523(13) . ?
C48 C65 1.523(13) . ?
C49 C50 1.377(15) . ?
C49 H49 0.9400 . ?
C50 C51 1.394(11) . ?
C50 H50 0.9400 . ?
C53 C58 1.369(11) . ?
C53 C54 1.393(10) . ?
C54 C55 1.381(14) . ?
C54 H54 0.9400 . ?
C55 C56 1.392(16) . ?
C55 C69 1.500(12) . ?
C56 C57 1.394(12) . ?
C56 C70 1.507(14) . ?
C57 C58 1.409(11) . ?
C57 H57 0.9400 . ?
C59 C60 1.377(11) . ?
C59 C64 1.405(11) . ?
C60 C61 1.360(12) . ?
C60 H60 0.9400 . ?
C61 C62 1.408(13) . ?
C61 H61 0.9400 . ?
C62 C63 1.393(13) . ?
C62 C71 1.526(14) . ?
C63 C64 1.388(13) . ?
C63 H63 0.9400 . ?
C64 H64 0.9400 . ?
C65 C67 1.534(9) . ?
C65 C68 1.550(9) . ?
C65 C66 1.560(9) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C66 H66C 0.9700 . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C67 H67C 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C65A C66A 1.535(9) . ?
C65A C67A 1.539(9) . ?
C65A C68A 1.558(9) . ?
C66A H66D 0.9700 . ?
C66A H66E 0.9700 . ?
C66A H66F 0.9700 . ?
C67A H67D 0.9700 . ?
C67A H67E 0.9700 . ?
C67A H67F 0.9700 . ?
C68A H68D 0.9700 . ?
C68A H68E 0.9700 . ?
C68A H68F 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 C73 1.528(18) . ?
C71 C74 1.554(19) . ?
C71 C72 1.554(19) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C73 H73C 0.9700 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
Ir2 C81 2.030(5) . ?
Ir2 C126 2.047(6) . ?
Ir2 C97 2.058(6) . ?
Ir2 C75A 2.08(2) . ?
Ir2 C120 2.088(5) . ?
Ir2 C91 2.092(6) . ?
Ir2 C75 2.10(2) . ?
N7 C81 1.367(7) . ?
N7 C82 1.379(8) . ?
N7 C80A 1.44(2) . ?
N7 C80 1.46(3) . ?
N8 C81 1.354(7) . ?
N8 C85 1.388(7) . ?
N8 C86 1.440(8) . ?
N9 C97 1.378(7) . ?
N9 C98 1.393(9) . ?
N9 C96 1.423(8) . ?
N10 C97 1.357(8) . ?
N10 C103 1.409(8) . ?
N10 C104_4 1.409(19) . ?
N10 C104_3 1.49(4) . ?
N11 C126 1.356(8) . ?
N11 C127 1.397(8) . ?
N11 C125 1.434(7) . ?
N12 C126 1.340(8) . ?
N12 C132 1.396(9) . ?
N12 C133 1.456(7) . ?
C82 C83 1.395(7) . ?
C82 C85 1.421(8) . ?
C83 H83 0.9400 . ?
C84 C85 1.372(7) 2_556 ?
C84 C85 1.372(7) . ?
C84 H84 0.9400 . ?
C86 H86A 0.9700 . ?
C86 H86B 0.9700 . ?
C86 H86C 0.9700 . ?
C75 C76 1.38(3) . ?
C75 C80 1.44(3) . ?
C76 C77 1.38(3) . ?
C76 H76 0.9400 . ?
C77 C78 1.44(3) . ?
C77 H77 0.9400 . ?
C78 C79 1.34(3) . ?
C78 C87 1.53(3) . ?
C79 C80 1.44(3) . ?
C79 H79 0.9400 . ?
C87 C90 1.514(16) . ?
C87 C89 1.533(16) . ?
C87 C88 1.539(16) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C88 H88C 0.9700 . ?
C89 H89A 0.9700 . ?
C89 H89B 0.9700 . ?
C89 H89C 0.9700 . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C90 H90C 0.9700 . ?
C75A C80A 1.37(3) . ?
C75A C76A 1.37(2) . ?
C76A C77A 1.37(2) . ?
C76A H76A 0.9400 . ?
C77A C78A 1.39(2) . ?
C77A H77A 0.9400 . ?
C78A C79A 1.39(2) . ?
C78A C87A 1.58(2) . ?
C79A C80A 1.35(2) . ?
C79A H79A 0.9400 . ?
C87A C90A 1.524(15) . ?
C87A C89A 1.533(15) . ?
C87A C88A 1.571(15) . ?
C88A H88D 0.9700 . ?
C88A H88E 0.9700 . ?
C88A H88F 0.9700 . ?
C89A H89D 0.9700 . ?
C89A H89E 0.9700 . ?
C89A H89F 0.9700 . ?
C90A H90D 0.9700 . ?
C90A H90E 0.9700 . ?
C90A H90F 0.9700 . ?
C91 C92 1.388(9) . ?
C91 C96 1.399(10) . ?
C92 C93 1.389(12) . ?
C92 H92 0.9400 . ?
C93 C94 1.404(14) . ?
C93 C110_2 1.521(17) . ?
C93 C110_1 1.581(19) . ?
C94 C95 1.373(12) . ?
C94 H94 0.9400 . ?
C95 C96 1.378(9) . ?
C95 H95 0.9400 . ?
C98 C103 1.392(9) . ?
C98 C99 1.404(9) . ?
C99 C100 1.376(11) . ?
C99 H99 0.9400 . ?
C100 C101 1.410(11) . ?
C100 C114 1.506(10) . ?
C101 C102 1.400(10) . ?
C101 C115 1.519(10) . ?
C102 C103 1.371(9) . ?
C102 H102 0.9400 . ?
C114 H11A 0.9700 . ?
C114 H11B 0.9700 . ?
C114 H11C 0.9700 . ?
C115 H11D 0.9700 . ?
C115 H11E 0.9700 . ?
C115 H11F 0.9700 . ?
C120 C125 1.385(9) . ?
C120 C121 1.405(9) . ?
C121 C122 1.392(9) . ?
C121 H121 0.9400 . ?
C122 C123 1.373(11) . ?
C122 C139 1.537(9) . ?
C123 C124 1.392(10) . ?
C123 H123 0.9400 . ?
C124 C125 1.390(9) . ?
C124 H124 0.9400 . ?
C127 C128 1.388(10) . ?
C127 C132 1.393(9) . ?
C128 C129 1.410(12) . ?
C128 H128 0.9400 . ?
C129 C130 1.404(13) . ?
C129 C143 1.517(12) . ?
C130 C131 1.390(11) . ?
C130 C144 1.514(11) . ?
C131 C132 1.369(10) . ?
C131 H131 0.9400 . ?
C133 C138 1.340(11) . ?
C133 C134 1.363(10) . ?
C134 C135 1.397(11) . ?
C134 H134 0.9400 . ?
C135 C136 1.346(12) . ?
C135 H135 0.9400 . ?
C136 C137 1.385(12) . ?
C136 C145 1.551(9) . ?
C137 C138 1.400(11) . ?
C137 H137 0.9400 . ?
C138 H138 0.9400 . ?
C139 C141_5 1.42(2) . ?
C139 C140_6 1.453(19) . ?
C139 C142_6 1.570(18) . ?
C139 C142_5 1.59(2) . ?
C139 C141_6 1.653(19) . ?
C139 C140_5 1.66(2) . ?
C143 H14A 0.9700 . ?
C143 H14B 0.9700 . ?
C143 H14C 0.9700 . ?
C144 H14D 0.9700 . ?
C144 H14E 0.9700 . ?
C144 H14F 0.9700 . ?
C145 C147 1.490(14) . ?
C145 C148 1.520(15) . ?
C145 C146 1.544(17) . ?
C146 H14G 0.9700 . ?
C146 H14H 0.9700 . ?
C146 H14I 0.9700 . ?
C147 H14J 0.9700 . ?
C147 H14K 0.9700 . ?
C147 H14L 0.9700 . ?
C148 H14M 0.9700 . ?
C148 H14N 0.9700 . ?
C148 H14O 0.9700 . ?
C110_1 C113_1 1.541(5) . ?
C110_1 C112_1 1.542(5) . ?
C110_1 C111_1 1.544(5) . ?
C111_1 H11A_1 0.9700 . ?
C111_1 H11B_1 0.9700 . ?
C111_1 H11C_1 0.9700 . ?
C112_1 H11D_1 0.9700 . ?
C112_1 H11E_1 0.9700 . ?
C112_1 H11F_1 0.9700 . ?
C113_1 H11G_1 0.9700 . ?
C113_1 H11H_1 0.9700 . ?
C113_1 H11I_1 0.9700 . ?
C110_2 C113_2 1.542(5) . ?
C110_2 C112_2 1.542(5) . ?
C110_2 C111_2 1.543(5) . ?
C111_2 H11A_2 0.9700 . ?
C111_2 H11B_2 0.9700 . ?
C111_2 H11C_2 0.9700 . ?
C112_2 H11D_2 0.9700 . ?
C112_2 H11E_2 0.9700 . ?
C112_2 H11F_2 0.9700 . ?
C113_2 H11G_2 0.9700 . ?
C113_2 H11H_2 0.9700 . ?
C113_2 H11I_2 0.9700 . ?
C104_3 C109_3 1.387(10) . ?
C104_3 C105_3 1.389(10) . ?
C105_3 C106_3 1.387(10) . ?
C105_3 H105_3 0.9400 . ?
C106_3 C107_3 1.391(10) . ?
C106_3 H106_3 0.9400 . ?
C107_3 C108_3 1.391(10) . ?
C107_3 C116_3 1.545(10) . ?
C108_3 C109_3 1.394(10) . ?
C108_3 H108_3 0.9400 . ?
C109_3 H109_3 0.9400 . ?
C116_3 C117_3 1.546(10) . ?
C116_3 C119_3 1.548(10) . ?
C116_3 C118_3 1.549(10) . ?
C117_3 H11A_3 0.9700 . ?
C117_3 H11B_3 0.9700 . ?
C117_3 H11C_3 0.9700 . ?
C118_3 H11D_3 0.9700 . ?
C118_3 H11E_3 0.9700 . ?
C118_3 H11F_3 0.9700 . ?
C119_3 H11G_3 0.9700 . ?
C119_3 H11H_3 0.9700 . ?
C119_3 H11I_3 0.9700 . ?
C104_4 C105_4 1.389(8) . ?
C104_4 C109_4 1.393(8) . ?
C105_4 C106_4 1.382(8) . ?
C105_4 H105_4 0.9400 . ?
C106_4 C107_4 1.394(8) . ?
C106_4 H106_4 0.9400 . ?
C107_4 C108_4 1.395(9) . ?
C107_4 C116_4 1.539(8) . ?
C108_4 C109_4 1.401(8) . ?
C108_4 H108_4 0.9400 . ?
C109_4 H109_4 0.9400 . ?
C116_4 C118_4 1.537(9) . ?
C116_4 C117_4 1.542(9) . ?
C116_4 C119_4 1.543(9) . ?
C117_4 H11A_4 0.9700 . ?
C117_4 H11B_4 0.9700 . ?
C117_4 H11C_4 0.9700 . ?
C118_4 H11D_4 0.9700 . ?
C118_4 H11E_4 0.9700 . ?
C118_4 H11F_4 0.9700 . ?
C119_4 H11G_4 0.9700 . ?
C119_4 H11H_4 0.9700 . ?
C119_4 H11I_4 0.9700 . ?
C140_5 H14A_5 0.9700 . ?
C140_5 H14B_5 0.9700 . ?
C140_5 H14C_5 0.9700 . ?
C141_5 H14D_5 0.9700 . ?
C141_5 H14E_5 0.9700 . ?
C141_5 H14F_5 0.9700 . ?
C142_5 H14G_5 0.9700 . ?
C142_5 H14H_5 0.9700 . ?
C142_5 H14I_5 0.9700 . ?
C140_6 H14A_6 0.9700 . ?
C140_6 H14B_6 0.9700 . ?
C140_6 H14C_6 0.9700 . ?
C141_6 H14D_6 0.9700 . ?
C141_6 H14E_6 0.9700 . ?
C141_6 H14F_6 0.9700 . ?
C142_6 H14G_6 0.9700 . ?
C142_6 H14H_6 0.9700 . ?
C142_6 H14I_6 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
C23 Ir1 C7 98.0(2) . . ?
C23 Ir1 C52 104.9(2) . . ?
C7 Ir1 C52 102.5(2) . . ?
C23 Ir1 C1 87.6(2) . . ?
C7 Ir1 C1 77.8(2) . . ?
C52 Ir1 C1 167.2(2) . . ?
C23 Ir1 C17 77.9(2) . . ?
C7 Ir1 C17 169.0(2) . . ?
C52 Ir1 C17 88.5(2) . . ?
C1 Ir1 C17 91.8(2) . . ?
C23 Ir1 C46 169.8(2) . . ?
C7 Ir1 C46 90.7(2) . . ?
C52 Ir1 C46 78.2(3) . . ?
C1 Ir1 C46 89.0(3) . . ?
C17 Ir1 C46 92.6(2) . . ?
C7 N1 C8 110.2(5) . . ?
C7 N1 C6 116.4(4) . . ?
C8 N1 C6 133.3(5) . . ?
C7 N2 C11 109.9(5) . . ?
C7 N2 C12 125.5(5) . . ?
C11 N2 C12 124.6(5) . . ?
C23 N3 C24 110.7(5) . . ?
C23 N3 C22 116.8(5) . . ?
C24 N3 C22 132.4(5) . . ?
C23 N4 C29 110.9(5) . . ?
C23 N4 C30 128.0(5) . . ?
C29 N4 C30 121.1(5) . . ?
C52 N5 C53 110.1(6) . . ?
C52 N5 C51 116.0(5) . . ?
C53 N5 C51 133.8(6) . . ?
C52 N6 C58 109.9(6) . . ?
C52 N6 C59 128.0(5) . . ?
C58 N6 C59 122.0(6) . . ?
C2 C1 C6 116.2(6) . . ?
C2 C1 Ir1 127.9(5) . . ?
C6 C1 Ir1 115.2(5) . . ?
C1 C2 C3 122.6(6) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 H2 118.7 . . ?
C4 C3 C2 120.2(6) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.0(7) . . ?
C3 C4 C13A 120.9(6) . . ?
C5 C4 C13A 121.1(6) . . ?
C3 C4 C13 120.9(6) . . ?
C5 C4 C13 121.1(6) . . ?
C6 C5 C4 119.8(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 123.2(6) . . ?
C5 C6 N1 123.1(5) . . ?
C1 C6 N1 113.6(6) . . ?
N2 C7 N1 107.5(4) . . ?
N2 C7 Ir1 136.0(4) . . ?
N1 C7 Ir1 116.5(4) . . ?
C11 C8 N1 104.8(5) . . ?
C11 C8 C9 121.8(5) . . ?
N1 C8 C9 133.3(6) . . ?
C8 C9 C8 114.8(7) 2_656 . ?
C8 C9 H9 122.6 2_656 . ?
C8 C9 H9 122.6 . . ?
C11 C10 C11 112.0(7) 2_656 . ?
C11 C10 H10 124.0 2_656 . ?
C11 C10 H10 124.0 . . ?
N2 C11 C8 107.6(4) . . ?
N2 C11 C10 127.9(5) . . ?
C8 C11 C10 124.5(5) . . ?
N2 C12 H12A 109.5 . . ?
N2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C17 C22 117.0(5) . . ?
C18 C17 Ir1 128.0(5) . . ?
C22 C17 Ir1 114.8(4) . . ?
C16 C13 C14 111.1(11) . . ?
C16 C13 C4 119.8(11) . . ?
C14 C13 C4 108.2(11) . . ?
C16 C13 C15 106.4(10) . . ?
C14 C13 C15 106.3(10) . . ?
C4 C13 C15 103.9(10) . . ?
C13 C14 H14P 109.5 . . ?
C13 C14 H14Q 109.5 . . ?
H14P C14 H14Q 109.5 . . ?
C13 C14 H14R 109.5 . . ?
H14P C14 H14R 109.5 . . ?
H14Q C14 H14R 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C16A C13A C14A 112.9(11) . . ?
C16A C13A C4 111.4(10) . . ?
C14A C13A C4 115.5(12) . . ?
C16A C13A C15A 108.1(10) . . ?
C14A C13A C15A 105.9(11) . . ?
C4 C13A C15A 102.1(9) . . ?
C13A C14A H14S 109.5 . . ?
C13A C14A H14T 109.5 . . ?
H14S C14A H14T 109.5 . . ?
C13A C14A H14U 109.5 . . ?
H14S C14A H14U 109.5 . . ?
H14T C14A H14U 109.5 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C13A C16A H16D 109.5 . . ?
C13A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C13A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C17 C18 C19 122.9(6) . . ?
C17 C18 H18 118.5 . . ?
C19 C18 H18 118.5 . . ?
C20 C19 C18 117.8(6) . . ?
C20 C19 C36 122.0(6) . . ?
C18 C19 C36 120.1(6) . . ?
C19 C20 C21 121.6(6) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C22 C21 C20 118.2(6) . . ?
C22 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C21 C22 C17 122.5(6) . . ?
C21 C22 N3 124.1(5) . . ?
C17 C22 N3 113.4(5) . . ?
N4 C23 N3 105.9(5) . . ?
N4 C23 Ir1 136.9(4) . . ?
N3 C23 Ir1 116.1(4) . . ?
C25 C24 C29 119.0(6) . . ?
C25 C24 N3 135.3(6) . . ?
C29 C24 N3 105.5(5) . . ?
C26 C25 C24 120.5(7) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.3(7) . . ?
C25 C26 C40 120.6(8) . . ?
C27 C26 C40 119.0(7) . . ?
C28 C27 C26 120.0(7) . . ?
C28 C27 C41 118.7(8) . . ?
C26 C27 C41 121.3(7) . . ?
C27 C28 C29 117.5(7) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C24 C29 C28 122.5(6) . . ?
C24 C29 N4 106.9(5) . . ?
C28 C29 N4 130.5(6) . . ?
C31 C30 C35 119.4(6) . . ?
C31 C30 N4 119.6(6) . . ?
C35 C30 N4 120.7(6) . . ?
C30 C31 C32 120.8(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C33 C32 C31 121.5(8) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C34 C33 C32 117.0(6) . . ?
C34 C33 C42 121.6(7) . . ?
C32 C33 C42 121.2(8) . . ?
C33 C34 C35 123.1(6) . . ?
C33 C34 H34 118.5 . . ?
C35 C34 H34 118.5 . . ?
C30 C35 C34 118.2(6) . . ?
C30 C35 H35 120.9 . . ?
C34 C35 H35 120.9 . . ?
C39 C36 C37 109.2(11) . . ?
C39 C36 C38 110.6(9) . . ?
C37 C36 C38 105.9(10) . . ?
C39 C36 C19 109.2(8) . . ?
C37 C36 C19 110.4(6) . . ?
C38 C36 C19 111.5(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C26 C40 H40A 109.5 . . ?
C26 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C26 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C27 C41 H41A 109.5 . . ?
C27 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C27 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 C44 113.0(12) . . ?
C45 C42 C33 111.0(9) . . ?
C44 C42 C33 107.1(7) . . ?
C45 C42 C43 107.1(10) . . ?
C44 C42 C43 107.4(9) . . ?
C33 C42 C43 111.3(7) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C51 117.8(6) . . ?
C47 C46 Ir1 128.2(5) . . ?
C51 C46 Ir1 113.9(5) . . ?
C46 C47 C48 122.0(8) . . ?
C46 C47 H47 119.0 . . ?
C48 C47 H47 119.0 . . ?
C49 C48 C47 118.1(8) . . ?
C49 C48 C65A 123.2(7) . . ?
C47 C48 C65A 118.7(9) . . ?
C49 C48 C65 123.2(7) . . ?
C47 C48 C65 118.7(9) . . ?
C48 C49 C50 121.8(7) . . ?
C48 C49 H49 119.1 . . ?
C50 C49 H49 119.1 . . ?
C49 C50 C51 120.1(9) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C50 C51 C46 120.2(8) . . ?
C50 C51 N5 124.3(7) . . ?
C46 C51 N5 115.5(6) . . ?
N6 C52 N5 105.7(5) . . ?
N6 C52 Ir1 137.9(4) . . ?
N5 C52 Ir1 116.2(5) . . ?
C58 C53 C54 119.4(8) . . ?
C58 C53 N5 106.6(6) . . ?
C54 C53 N5 134.0(8) . . ?
C55 C54 C53 119.2(9) . . ?
C55 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
C54 C55 C56 122.0(7) . . ?
C54 C55 C69 118.7(11) . . ?
C56 C55 C69 119.3(11) . . ?
C55 C56 C57 118.9(8) . . ?
C55 C56 C70 123.2(9) . . ?
C57 C56 C70 117.9(10) . . ?
C56 C57 C58 118.5(9) . . ?
C56 C57 H57 120.8 . . ?
C58 C57 H57 120.8 . . ?
C53 C58 N6 107.6(6) . . ?
C53 C58 C57 122.0(7) . . ?
N6 C58 C57 130.4(7) . . ?
C60 C59 C64 118.2(7) . . ?
C60 C59 N6 121.0(7) . . ?
C64 C59 N6 120.7(7) . . ?
C61 C60 C59 121.8(8) . . ?
C61 C60 H60 119.1 . . ?
C59 C60 H60 119.1 . . ?
C60 C61 C62 121.8(8) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C63 C62 C61 116.2(8) . . ?
C63 C62 C71 120.9(9) . . ?
C61 C62 C71 122.9(9) . . ?
C64 C63 C62 122.4(8) . . ?
C64 C63 H63 118.8 . . ?
C62 C63 H63 118.8 . . ?
C63 C64 C59 119.6(8) . . ?
C63 C64 H64 120.2 . . ?
C59 C64 H64 120.2 . . ?
C48 C65 C67 119.6(12) . . ?
C48 C65 C68 107.5(11) . . ?
C67 C65 C68 109.9(11) . . ?
C48 C65 C66 106.2(11) . . ?
C67 C65 C66 106.9(11) . . ?
C68 C65 C66 105.9(11) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C48 C65A C66A 116.9(13) . . ?
C48 C65A C67A 108.5(11) . . ?
C66A C65A C67A 112.1(12) . . ?
C48 C65A C68A 105.0(11) . . ?
C66A C65A C68A 107.0(11) . . ?
C67A C65A C68A 106.7(10) . . ?
C65A C66A H66D 109.5 . . ?
C65A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C65A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?
C65A C67A H67D 109.5 . . ?
C65A C67A H67E 109.5 . . ?
H67D C67A H67E 109.5 . . ?
C65A C67A H67F 109.5 . . ?
H67D C67A H67F 109.5 . . ?
H67E C67A H67F 109.5 . . ?
C65A C68A H68D 109.5 . . ?
C65A C68A H68E 109.5 . . ?
H68D C68A H68E 109.5 . . ?
C65A C68A H68F 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 109.5 . . ?
C55 C69 H69A 109.5 . . ?
C55 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C55 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C56 C70 H70A 109.5 . . ?
C56 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C56 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C62 C71 C73 112.4(10) . . ?
C62 C71 C74 109.7(9) . . ?
C73 C71 C74 109.9(12) . . ?
C62 C71 C72 107.9(10) . . ?
C73 C71 C72 109.4(10) . . ?
C74 C71 C72 107.4(12) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C81 Ir2 C126 99.8(2) . . ?
C81 Ir2 C97 102.4(2) . . ?
C126 Ir2 C97 104.8(2) . . ?
C81 Ir2 C75A 77.1(6) . . ?
C126 Ir2 C75A 82.8(4) . . ?
C97 Ir2 C75A 172.3(4) . . ?
C81 Ir2 C120 169.6(2) . . ?
C126 Ir2 C120 77.7(2) . . ?
C97 Ir2 C120 88.0(2) . . ?
C75A Ir2 C120 92.5(6) . . ?
C81 Ir2 C91 90.0(2) . . ?
C126 Ir2 C91 168.8(2) . . ?
C97 Ir2 C91 77.9(2) . . ?
C75A Ir2 C91 94.3(4) . . ?
C120 Ir2 C91 91.7(2) . . ?
C81 Ir2 C75 77.9(7) . . ?
C126 Ir2 C75 92.4(4) . . ?
C97 Ir2 C75 162.3(4) . . ?
C120 Ir2 C75 92.0(7) . . ?
C91 Ir2 C75 84.4(4) . . ?
C81 N7 C82 111.5(5) . . ?
C81 N7 C80A 114.0(9) . . ?
C82 N7 C80A 134.4(9) . . ?
C81 N7 C80 115.1(11) . . ?
C82 N7 C80 131.3(11) . . ?
C81 N8 C85 111.2(5) . . ?
C81 N8 C86 126.1(5) . . ?
C85 N8 C86 122.7(5) . . ?
C97 N9 C98 111.0(5) . . ?
C97 N9 C96 116.3(5) . . ?
C98 N9 C96 132.7(5) . . ?
C97 N10 C103 110.9(5) . . ?
C97 N10 C104_4 129.2(12) . . ?
C103 N10 C104_4 119.4(11) . . ?
C97 N10 C104_3 126(3) . . ?
C103 N10 C104_3 123(2) . . ?
C126 N11 C127 111.0(5) . . ?
C126 N11 C125 116.7(5) . . ?
C127 N11 C125 132.2(5) . . ?
C126 N12 C132 111.0(5) . . ?
C126 N12 C133 127.0(5) . . ?
C132 N12 C133 121.7(5) . . ?
N8 C81 N7 105.8(4) . . ?
N8 C81 Ir2 135.9(4) . . ?
N7 C81 Ir2 118.2(4) . . ?
N7 C82 C83 134.2(6) . . ?
N7 C82 C85 105.5(5) . . ?
C83 C82 C85 120.2(6) . . ?
C82 C83 C82 116.7(8) . 2_556 ?
C82 C83 H83 121.7 . . ?
C82 C83 H83 121.7 2_556 . ?
C85 C84 C85 114.5(8) 2_556 . ?
C85 C84 H84 122.8 2_556 . ?
C85 C84 H84 122.8 . . ?
C84 C85 N8 130.1(6) . . ?
C84 C85 C82 123.9(5) . . ?
N8 C85 C82 105.9(5) . . ?
N8 C86 H86A 109.5 . . ?
N8 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N8 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C76 C75 C80 114.5(19) . . ?
C76 C75 Ir2 130.0(16) . . ?
C80 C75 Ir2 115.1(16) . . ?
C77 C76 C75 124.1(18) . . ?
C77 C76 H76 117.9 . . ?
C75 C76 H76 117.9 . . ?
C76 C77 C78 120.4(16) . . ?
C76 C77 H77 119.8 . . ?
C78 C77 H77 119.8 . . ?
C79 C78 C77 118.4(16) . . ?
C79 C78 C87 121.0(17) . . ?
C77 C78 C87 120.4(16) . . ?
C78 C79 C80 120.6(18) . . ?
C78 C79 H79 119.7 . . ?
C80 C79 H79 119.7 . . ?
C79 C80 C75 122(2) . . ?
C79 C80 N7 126.3(19) . . ?
C75 C80 N7 111.7(17) . . ?
C90 C87 C78 107.6(15) . . ?
C90 C87 C89 110.5(14) . . ?
C78 C87 C89 109(2) . . ?
C90 C87 C88 111.3(14) . . ?
C78 C87 C88 109.8(15) . . ?
C89 C87 C88 108.9(14) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C80A C75A C76A 115.3(16) . . ?
C80A C75A Ir2 115.7(13) . . ?
C76A C75A Ir2 127.0(13) . . ?
C77A C76A C75A 122.7(15) . . ?
C77A C76A H76A 118.6 . . ?
C75A C76A H76A 118.6 . . ?
C76A C77A C78A 120.6(13) . . ?
C76A C77A H77A 119.7 . . ?
C78A C77A H77A 119.7 . . ?
C77A C78A C79A 117.2(13) . . ?
C77A C78A C87A 122.6(13) . . ?
C79A C78A C87A 120.2(13) . . ?
C80A C79A C78A 119.9(15) . . ?
C80A C79A H79A 120.1 . . ?
C78A C79A H79A 120.1 . . ?
C79A C80A C75A 124.2(16) . . ?
C79A C80A N7 120.6(15) . . ?
C75A C80A N7 114.6(15) . . ?
C90A C87A C89A 110.5(13) . . ?
C90A C87A C88A 107.9(12) . . ?
C89A C87A C88A 104.9(11) . . ?
C90A C87A C78A 111.6(12) . . ?
C89A C87A C78A 115.0(16) . . ?
C88A C87A C78A 106.4(10) . . ?
C87A C88A H88D 109.5 . . ?
C87A C88A H88E 109.5 . . ?
H88D C88A H88E 109.5 . . ?
C87A C88A H88F 109.5 . . ?
H88D C88A H88F 109.5 . . ?
H88E C88A H88F 109.5 . . ?
C87A C89A H89D 109.5 . . ?
C87A C89A H89E 109.5 . . ?
H89D C89A H89E 109.5 . . ?
C87A C89A H89F 109.5 . . ?
H89D C89A H89F 109.5 . . ?
H89E C89A H89F 109.5 . . ?
C87A C90A H90D 109.5 . . ?
C87A C90A H90E 109.5 . . ?
H90D C90A H90E 109.5 . . ?
C87A C90A H90F 109.5 . . ?
H90D C90A H90F 109.5 . . ?
H90E C90A H90F 109.5 . . ?
C92 C91 C96 116.1(6) . . ?
C92 C91 Ir2 128.6(5) . . ?
C96 C91 Ir2 115.3(4) . . ?
C91 C92 C93 124.1(7) . . ?
C91 C92 H92 117.9 . . ?
C93 C92 H92 117.9 . . ?
C92 C93 C94 117.0(7) . . ?
C92 C93 C110_2 126.4(9) . . ?
C94 C93 C110_2 116.7(8) . . ?
C92 C93 C110_1 116.8(9) . . ?
C94 C93 C110_1 126.2(8) . . ?
C95 C94 C93 120.7(7) . . ?
C95 C94 H94 119.6 . . ?
C93 C94 H94 119.6 . . ?
C94 C95 C96 120.3(8) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C95 C96 C91 121.7(6) . . ?
C95 C96 N9 124.0(6) . . ?
C91 C96 N9 114.2(5) . . ?
N10 C97 N9 105.6(5) . . ?
N10 C97 Ir2 138.2(4) . . ?
N9 C97 Ir2 116.1(4) . . ?
C103 C98 N9 106.3(5) . . ?
C103 C98 C99 119.1(6) . . ?
N9 C98 C99 134.6(6) . . ?
C100 C99 C98 119.3(7) . . ?
C100 C99 H99 120.3 . . ?
C98 C99 H99 120.3 . . ?
C99 C100 C101 120.7(6) . . ?
C99 C100 C114 120.1(7) . . ?
C101 C100 C114 119.2(7) . . ?
C102 C101 C100 120.0(6) . . ?
C102 C101 C115 118.5(7) . . ?
C100 C101 C115 121.5(6) . . ?
C103 C102 C101 118.4(6) . . ?
C103 C102 H102 120.8 . . ?
C101 C102 H102 120.8 . . ?
C102 C103 C98 122.4(6) . . ?
C102 C103 N10 131.3(6) . . ?
C98 C103 N10 106.3(5) . . ?
C100 C114 H11A 109.5 . . ?
C100 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C100 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C101 C115 H11D 109.5 . . ?
C101 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C101 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C125 C120 C121 116.0(5) . . ?
C125 C120 Ir2 115.5(4) . . ?
C121 C120 Ir2 128.2(5) . . ?
C122 C121 C120 122.8(6) . . ?
C122 C121 H121 118.6 . . ?
C120 C121 H121 118.6 . . ?
C123 C122 C121 118.2(6) . . ?
C123 C122 C139 121.5(6) . . ?
C121 C122 C139 120.3(7) . . ?
C122 C123 C124 121.6(6) . . ?
C122 C123 H123 119.2 . . ?
C124 C123 H123 119.2 . . ?
C125 C124 C123 118.2(6) . . ?
C125 C124 H124 120.9 . . ?
C123 C124 H124 120.9 . . ?
C120 C125 C124 123.0(6) . . ?
C120 C125 N11 113.5(5) . . ?
C124 C125 N11 123.5(6) . . ?
N12 C126 N11 106.3(5) . . ?
N12 C126 Ir2 136.4(5) . . ?
N11 C126 Ir2 116.2(4) . . ?
C128 C127 C132 120.5(6) . . ?
C128 C127 N11 134.0(6) . . ?
C132 C127 N11 105.5(5) . . ?
C127 C128 C129 118.3(7) . . ?
C127 C128 H128 120.9 . . ?
C129 C128 H128 120.9 . . ?
C130 C129 C128 120.3(7) . . ?
C130 C129 C143 121.1(8) . . ?
C128 C129 C143 118.6(8) . . ?
C131 C130 C129 120.2(7) . . ?
C131 C130 C144 119.9(8) . . ?
C129 C130 C144 119.9(8) . . ?
C132 C131 C130 119.2(7) . . ?
C132 C131 H131 120.4 . . ?
C130 C131 H131 120.4 . . ?
C131 C132 C127 121.5(7) . . ?
C131 C132 N12 132.3(6) . . ?
C127 C132 N12 106.3(6) . . ?
C138 C133 C134 119.6(6) . . ?
C138 C133 N12 120.0(6) . . ?
C134 C133 N12 120.4(7) . . ?
C133 C134 C135 119.6(8) . . ?
C133 C134 H134 120.2 . . ?
C135 C134 H134 120.2 . . ?
C136 C135 C134 122.2(8) . . ?
C136 C135 H135 118.9 . . ?
C134 C135 H135 118.9 . . ?
C135 C136 C137 117.4(6) . . ?
C135 C136 C145 123.6(8) . . ?
C137 C136 C145 119.0(8) . . ?
C136 C137 C138 120.6(8) . . ?
C136 C137 H137 119.7 . . ?
C138 C137 H137 119.7 . . ?
C133 C138 C137 120.6(7) . . ?
C133 C138 H138 119.7 . . ?
C137 C138 H138 119.7 . . ?
C141_5 C139 C122 116.4(14) . . ?
C140_6 C139 C122 115.6(9) . . ?
C140_6 C139 C142_6 113.8(11) . . ?
C122 C139 C142_6 105.7(10) . . ?
C141_5 C139 C142_5 114.5(15) . . ?
C122 C139 C142_5 105.3(13) . . ?
C140_6 C139 C141_6 109.2(12) . . ?
C122 C139 C141_6 108.1(9) . . ?
C142_6 C139 C141_6 103.6(9) . . ?
C141_5 C139 C140_5 110.8(16) . . ?
C122 C139 C140_5 106.4(9) . . ?
C142_5 C139 C140_5 102.3(12) . . ?
C129 C143 H14A 109.5 . . ?
C129 C143 H14B 109.5 . . ?
H14A C143 H14B 109.5 . . ?
C129 C143 H14C 109.5 . . ?
H14A C143 H14C 109.5 . . ?
H14B C143 H14C 109.5 . . ?
C130 C144 H14D 109.5 . . ?
C130 C144 H14E 109.5 . . ?
H14D C144 H14E 109.5 . . ?
C130 C144 H14F 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C147 C145 C148 112.2(11) . . ?
C147 C145 C146 109.3(11) . . ?
C148 C145 C146 106.5(9) . . ?
C147 C145 C136 108.1(7) . . ?
C148 C145 C136 110.2(7) . . ?
C146 C145 C136 110.5(8) . . ?
C145 C146 H14G 109.5 . . ?
C145 C146 H14H 109.5 . . ?
H14G C146 H14H 109.5 . . ?
C145 C146 H14I 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C145 C147 H14J 109.5 . . ?
C145 C147 H14K 109.5 . . ?
H14J C147 H14K 109.5 . . ?
C145 C147 H14L 109.5 . . ?
H14J C147 H14L 109.5 . . ?
H14K C147 H14L 109.5 . . ?
C145 C148 H14M 109.5 . . ?
C145 C148 H14N 109.5 . . ?
H14M C148 H14N 109.5 . . ?
C145 C148 H14O 109.5 . . ?
H14M C148 H14O 109.5 . . ?
H14N C148 H14O 109.5 . . ?
C113_1 C110_1 C112_1 110.1(11) . . ?
C113_1 C110_1 C111_1 108.7(11) . . ?
C112_1 C110_1 C111_1 109.7(11) . . ?
C113_1 C110_1 C93 107.1(13) . . ?
C112_1 C110_1 C93 114.2(12) . . ?
C111_1 C110_1 C93 107.0(12) . . ?
C110_1 C111_1 H11A_1 109.5 . . ?
C110_1 C111_1 H11B_1 109.5 . . ?
H11A_1 C111_1 H11B_1 109.5 . . ?
C110_1 C111_1 H11C_1 109.5 . . ?
H11A_1 C111_1 H11C_1 109.5 . . ?
H11B_1 C111_1 H11C_1 109.5 . . ?
C110_1 C112_1 H11D_1 109.5 . . ?
C110_1 C112_1 H11E_1 109.5 . . ?
H11D_1 C112_1 H11E_1 109.5 . . ?
C110_1 C112_1 H11F_1 109.5 . . ?
H11D_1 C112_1 H11F_1 109.5 . . ?
H11E_1 C112_1 H11F_1 109.5 . . ?
C110_1 C113_1 H11G_1 109.5 . . ?
C110_1 C113_1 H11H_1 109.5 . . ?
H11G_1 C113_1 H11H_1 109.5 . . ?
C110_1 C113_1 H11I_1 109.5 . . ?
H11G_1 C113_1 H11I_1 109.5 . . ?
H11H_1 C113_1 H11I_1 109.5 . . ?
C93 C110_2 C113_2 107.0(10) . . ?
C93 C110_2 C112_2 105.2(12) . . ?
C113_2 C110_2 C112_2 109.0(10) . . ?
C93 C110_2 C111_2 115.9(12) . . ?
C113_2 C110_2 C111_2 108.6(10) . . ?
C112_2 C110_2 C111_2 110.8(11) . . ?
C110_2 C111_2 H11A_2 109.5 . . ?
C110_2 C111_2 H11B_2 109.5 . . ?
H11A_2 C111_2 H11B_2 109.5 . . ?
C110_2 C111_2 H11C_2 109.5 . . ?
H11A_2 C111_2 H11C_2 109.5 . . ?
H11B_2 C111_2 H11C_2 109.5 . . ?
C110_2 C112_2 H11D_2 109.5 . . ?
C110_2 C112_2 H11E_2 109.5 . . ?
H11D_2 C112_2 H11E_2 109.5 . . ?
C110_2 C112_2 H11F_2 109.5 . . ?
H11D_2 C112_2 H11F_2 109.5 . . ?
H11E_2 C112_2 H11F_2 109.5 . . ?
C110_2 C113_2 H11G_2 109.5 . . ?
C110_2 C113_2 H11H_2 109.5 . . ?
H11G_2 C113_2 H11H_2 109.5 . . ?
C110_2 C113_2 H11I_2 109.5 . . ?
H11G_2 C113_2 H11I_2 109.5 . . ?
H11H_2 C113_2 H11I_2 109.5 . . ?
C109_3 C104_3 C105_3 127(4) . . ?
C109_3 C104_3 N10 119(3) . . ?
C105_3 C104_3 N10 113(3) . . ?
C106_3 C105_3 C104_3 112(4) . . ?
C106_3 C105_3 H105_3 124.0 . . ?
C104_3 C105_3 H105_3 124.0 . . ?
C105_3 C106_3 C107_3 126(3) . . ?
C105_3 C106_3 H106_3 117.0 . . ?
C107_3 C106_3 H106_3 117.0 . . ?
C106_3 C107_3 C108_3 117(2) . . ?
C106_3 C107_3 C116_3 119(2) . . ?
C108_3 C107_3 C116_3 124(2) . . ?
C107_3 C108_3 C109_3 122(3) . . ?
C107_3 C108_3 H108_3 119.2 . . ?
C109_3 C108_3 H108_3 119.2 . . ?
C104_3 C109_3 C108_3 116(3) . . ?
C104_3 C109_3 H109_3 122.1 . . ?
C108_3 C109_3 H109_3 122.1 . . ?
C107_3 C116_3 C117_3 111(2) . . ?
C107_3 C116_3 C119_3 105(2) . . ?
C117_3 C116_3 C119_3 109.0(13) . . ?
C107_3 C116_3 C118_3 112.9(18) . . ?
C117_3 C116_3 C118_3 108.7(13) . . ?
C119_3 C116_3 C118_3 109.6(13) . . ?
C116_3 C117_3 H11A_3 109.5 . . ?
C116_3 C117_3 H11B_3 109.5 . . ?
H11A_3 C117_3 H11B_3 109.5 . . ?
C116_3 C117_3 H11C_3 109.5 . . ?
H11A_3 C117_3 H11C_3 109.5 . . ?
H11B_3 C117_3 H11C_3 109.5 . . ?
C116_3 C118_3 H11D_3 109.5 . . ?
C116_3 C118_3 H11E_3 109.5 . . ?
H11D_3 C118_3 H11E_3 109.5 . . ?
C116_3 C118_3 H11F_3 109.5 . . ?
H11D_3 C118_3 H11F_3 109.5 . . ?
H11E_3 C118_3 H11F_3 109.5 . . ?
C116_3 C119_3 H11G_3 109.5 . . ?
C116_3 C119_3 H11H_3 109.5 . . ?
H11G_3 C119_3 H11H_3 109.5 . . ?
C116_3 C119_3 H11I_3 109.5 . . ?
H11G_3 C119_3 H11I_3 109.5 . . ?
H11H_3 C119_3 H11I_3 109.5 . . ?
C105_4 C104_4 C109_4 117.7(15) . . ?
C105_4 C104_4 N10 121.6(11) . . ?
C109_4 C104_4 N10 120.8(13) . . ?
C106_4 C105_4 C104_4 122.8(14) . . ?
C106_4 C105_4 H105_4 118.6 . . ?
C104_4 C105_4 H105_4 118.6 . . ?
C105_4 C106_4 C107_4 118.6(11) . . ?
C105_4 C106_4 H106_4 120.7 . . ?
C107_4 C106_4 H106_4 120.7 . . ?
C106_4 C107_4 C108_4 120.5(10) . . ?
C106_4 C107_4 C116_4 119.3(10) . . ?
C108_4 C107_4 C116_4 120.1(9) . . ?
C107_4 C108_4 C109_4 119.2(11) . . ?
C107_4 C108_4 H108_4 120.4 . . ?
C109_4 C108_4 H108_4 120.4 . . ?
C104_4 C109_4 C108_4 121.2(12) . . ?
C104_4 C109_4 H109_4 119.4 . . ?
C108_4 C109_4 H109_4 119.4 . . ?
C118_4 C116_4 C107_4 107.9(11) . . ?
C118_4 C116_4 C117_4 109.4(10) . . ?
C107_4 C116_4 C117_4 111.8(10) . . ?
C118_4 C116_4 C119_4 110.1(11) . . ?
C107_4 C116_4 C119_4 108.2(11) . . ?
C117_4 C116_4 C119_4 109.3(11) . . ?
C116_4 C117_4 H11A_4 109.5 . . ?
C116_4 C117_4 H11B_4 109.5 . . ?
H11A_4 C117_4 H11B_4 109.5 . . ?
C116_4 C117_4 H11C_4 109.5 . . ?
H11A_4 C117_4 H11C_4 109.5 . . ?
H11B_4 C117_4 H11C_4 109.5 . . ?
C116_4 C118_4 H11D_4 109.5 . . ?
C116_4 C118_4 H11E_4 109.5 . . ?
H11D_4 C118_4 H11E_4 109.5 . . ?
C116_4 C118_4 H11F_4 109.5 . . ?
H11D_4 C118_4 H11F_4 109.5 . . ?
H11E_4 C118_4 H11F_4 109.5 . . ?
C116_4 C119_4 H11G_4 109.5 . . ?
C116_4 C119_4 H11H_4 109.5 . . ?
H11G_4 C119_4 H11H_4 109.5 . . ?
C116_4 C119_4 H11I_4 109.5 . . ?
H11G_4 C119_4 H11I_4 109.5 . . ?
H11H_4 C119_4 H11I_4 109.5 . . ?
C139 C140_5 H14A_5 109.5 . . ?
C139 C140_5 H14B_5 109.5 . . ?
H14A_5 C140_5 H14B_5 109.5 . . ?
C139 C140_5 H14C_5 109.5 . . ?
H14A_5 C140_5 H14C_5 109.5 . . ?
H14B_5 C140_5 H14C_5 109.5 . . ?
C139 C141_5 H14D_5 109.5 . . ?
C139 C141_5 H14E_5 109.5 . . ?
H14D_5 C141_5 H14E_5 109.5 . . ?
C139 C141_5 H14F_5 109.5 . . ?
H14D_5 C141_5 H14F_5 109.5 . . ?
H14E_5 C141_5 H14F_5 109.5 . . ?
C139 C142_5 H14G_5 109.5 . . ?
C139 C142_5 H14H_5 109.5 . . ?
H14G_5 C142_5 H14H_5 109.5 . . ?
C139 C142_5 H14I_5 109.5 . . ?
H14G_5 C142_5 H14I_5 109.5 . . ?
H14H_5 C142_5 H14I_5 109.5 . . ?
C139 C140_6 H14A_6 109.5 . . ?
C139 C140_6 H14B_6 109.5 . . ?
H14A_6 C140_6 H14B_6 109.5 . . ?
C139 C140_6 H14C_6 109.5 . . ?
H14A_6 C140_6 H14C_6 109.5 . . ?
H14B_6 C140_6 H14C_6 109.5 . . ?
C139 C141_6 H14D_6 109.5 . . ?
C139 C141_6 H14E_6 109.5 . . ?
H14D_6 C141_6 H14E_6 109.5 . . ?
C139 C141_6 H14F_6 109.5 . . ?
H14D_6 C141_6 H14F_6 109.5 . . ?
H14E_6 C141_6 H14F_6 109.5 . . ?
C139 C142_6 H14G_6 109.5 . . ?
C139 C142_6 H14H_6 109.5 . . ?
H14G_6 C142_6 H14H_6 109.5 . . ?
C139 C142_6 H14I_6 109.5 . . ?
H14G_6 C142_6 H14I_6 109.5 . . ?
H14H_6 C142_6 H14I_6 109.5 . . ?

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
C6 C1 C2 C3 -2.1(11) . . . . ?
Ir1 C1 C2 C3 167.7(6) . . . . ?
C1 C2 C3 C4 -1.0(13) . . . . ?
C2 C3 C4 C5 3.5(13) . . . . ?
C2 C3 C4 C13A -175.4(8) . . . . ?
C2 C3 C4 C13 -175.4(8) . . . . ?
C3 C4 C5 C6 -2.8(12) . . . . ?
C13A C4 C5 C6 176.0(7) . . . . ?
C13 C4 C5 C6 176.0(7) . . . . ?
C4 C5 C6 C1 -0.4(11) . . . . ?
C4 C5 C6 N1 -175.3(6) . . . . ?
C2 C1 C6 C5 2.8(10) . . . . ?
Ir1 C1 C6 C5 -168.3(5) . . . . ?
C2 C1 C6 N1 178.2(6) . . . . ?
Ir1 C1 C6 N1 7.0(7) . . . . ?
C7 N1 C6 C5 166.3(6) . . . . ?
C8 N1 C6 C5 -7.9(10) . . . . ?
C7 N1 C6 C1 -9.1(7) . . . . ?
C8 N1 C6 C1 176.8(6) . . . . ?
C11 N2 C7 N1 -1.2(6) . . . . ?
C12 N2 C7 N1 -179.1(6) . . . . ?
C11 N2 C7 Ir1 179.2(5) . . . . ?
C12 N2 C7 Ir1 1.2(10) . . . . ?
C8 N1 C7 N2 2.7(6) . . . . ?
C6 N1 C7 N2 -172.8(5) . . . . ?
C8 N1 C7 Ir1 -177.6(4) . . . . ?
C6 N1 C7 Ir1 6.9(6) . . . . ?
C7 N1 C8 C11 -3.1(6) . . . . ?
C6 N1 C8 C11 171.4(6) . . . . ?
C7 N1 C8 C9 172.2(5) . . . . ?
C6 N1 C8 C9 -13.4(10) . . . . ?
C11 C8 C9 C8 -3.8(4) . . . 2_656 ?
N1 C8 C9 C8 -178.4(7) . . . 2_656 ?
C7 N2 C11 C8 -0.7(6) . . . . ?
C12 N2 C11 C8 177.2(6) . . . . ?
C7 N2 C11 C10 177.3(5) . . . . ?
C12 N2 C11 C10 -4.7(9) . . . . ?
N1 C8 C11 N2 2.3(6) . . . . ?
C9 C8 C11 N2 -173.6(4) . . . . ?
N1 C8 C11 C10 -175.9(4) . . . . ?
C9 C8 C11 C10 8.2(8) . . . . ?
C11 C10 C11 N2 178.2(7) 2_656 . . . ?
C11 C10 C11 C8 -4.0(4) 2_656 . . . ?
C3 C4 C13 C16 -144.0(13) . . . . ?
C5 C4 C13 C16 37.2(15) . . . . ?
C3 C4 C13 C14 -15.3(14) . . . . ?
C5 C4 C13 C14 165.9(11) . . . . ?
C3 C4 C13 C15 97.4(12) . . . . ?
C5 C4 C13 C15 -81.4(12) . . . . ?
C3 C4 C13A C16A 134.2(12) . . . . ?
C5 C4 C13A C16A -44.6(13) . . . . ?
C3 C4 C13A C14A 3.7(14) . . . . ?
C5 C4 C13A C14A -175.1(11) . . . . ?
C3 C4 C13A C15A -110.7(11) . . . . ?
C5 C4 C13A C15A 70.5(11) . . . . ?
C22 C17 C18 C19 -1.0(11) . . . . ?
Ir1 C17 C18 C19 174.5(5) . . . . ?
C17 C18 C19 C20 2.3(11) . . . . ?
C17 C18 C19 C36 178.2(7) . . . . ?
C18 C19 C20 C21 -2.3(11) . . . . ?
C36 C19 C20 C21 -178.2(7) . . . . ?
C19 C20 C21 C22 1.1(12) . . . . ?
C20 C21 C22 C17 0.3(12) . . . . ?
C20 C21 C22 N3 -180.0(7) . . . . ?
C18 C17 C22 C21 -0.3(11) . . . . ?
Ir1 C17 C22 C21 -176.4(6) . . . . ?
C18 C17 C22 N3 179.9(6) . . . . ?
Ir1 C17 C22 N3 3.8(8) . . . . ?
C23 N3 C22 C21 -176.0(7) . . . . ?
C24 N3 C22 C21 1.0(12) . . . . ?
C23 N3 C22 C17 3.8(9) . . . . ?
C24 N3 C22 C17 -179.2(7) . . . . ?
C29 N4 C23 N3 -1.3(8) . . . . ?
C30 N4 C23 N3 -179.0(6) . . . . ?
C29 N4 C23 Ir1 -168.8(6) . . . . ?
C30 N4 C23 Ir1 13.5(12) . . . . ?
C24 N3 C23 N4 2.0(8) . . . . ?
C22 N3 C23 N4 179.6(6) . . . . ?
C24 N3 C23 Ir1 172.5(4) . . . . ?
C22 N3 C23 Ir1 -9.9(8) . . . . ?
C23 N3 C24 C25 -177.7(9) . . . . ?
C22 N3 C24 C25 5.2(15) . . . . ?
C23 N3 C24 C29 -1.9(8) . . . . ?
C22 N3 C24 C29 -179.0(7) . . . . ?
C29 C24 C25 C26 -0.4(13) . . . . ?
N3 C24 C25 C26 175.0(8) . . . . ?
C24 C25 C26 C27 2.1(15) . . . . ?
C24 C25 C26 C40 -175.0(10) . . . . ?
C25 C26 C27 C28 -1.7(15) . . . . ?
C40 C26 C27 C28 175.4(10) . . . . ?
C25 C26 C27 C41 177.7(10) . . . . ?
C40 C26 C27 C41 -5.2(15) . . . . ?
C26 C27 C28 C29 -0.4(13) . . . . ?
C41 C27 C28 C29 -179.7(9) . . . . ?
C25 C24 C29 C28 -1.7(12) . . . . ?
N3 C24 C29 C28 -178.4(7) . . . . ?
C25 C24 C29 N4 177.6(7) . . . . ?
N3 C24 C29 N4 1.0(8) . . . . ?
C27 C28 C29 C24 2.1(12) . . . . ?
C27 C28 C29 N4 -177.1(8) . . . . ?
C23 N4 C29 C24 0.2(8) . . . . ?
C30 N4 C29 C24 178.1(6) . . . . ?
C23 N4 C29 C28 179.5(8) . . . . ?
C30 N4 C29 C28 -2.6(12) . . . . ?
C23 N4 C30 C31 86.9(9) . . . . ?
C29 N4 C30 C31 -90.6(9) . . . . ?
C23 N4 C30 C35 -99.5(8) . . . . ?
C29 N4 C30 C35 83.0(8) . . . . ?
C35 C30 C31 C32 0.2(13) . . . . ?
N4 C30 C31 C32 173.8(8) . . . . ?
C30 C31 C32 C33 -0.9(16) . . . . ?
C31 C32 C33 C34 1.8(14) . . . . ?
C31 C32 C33 C42 -173.3(9) . . . . ?
C32 C33 C34 C35 -2.0(12) . . . . ?
C42 C33 C34 C35 173.1(7) . . . . ?
C31 C30 C35 C34 -0.4(11) . . . . ?
N4 C30 C35 C34 -173.9(6) . . . . ?
C33 C34 C35 C30 1.3(11) . . . . ?
C20 C19 C36 C39 100.1(11) . . . . ?
C18 C19 C36 C39 -75.7(11) . . . . ?
C20 C19 C36 C37 -139.9(10) . . . . ?
C18 C19 C36 C37 44.3(12) . . . . ?
C20 C19 C36 C38 -22.4(12) . . . . ?
C18 C19 C36 C38 161.8(9) . . . . ?
C34 C33 C42 C45 147.8(11) . . . . ?
C32 C33 C42 C45 -37.3(14) . . . . ?
C34 C33 C42 C44 -88.4(11) . . . . ?
C32 C33 C42 C44 86.4(12) . . . . ?
C34 C33 C42 C43 28.7(12) . . . . ?
C32 C33 C42 C43 -156.5(9) . . . . ?
C51 C46 C47 C48 -0.4(10) . . . . ?
Ir1 C46 C47 C48 176.1(5) . . . . ?
C46 C47 C48 C49 0.6(12) . . . . ?
C46 C47 C48 C65A -177.3(7) . . . . ?
C46 C47 C48 C65 -177.3(7) . . . . ?
C47 C48 C49 C50 0.8(15) . . . . ?
C65A C48 C49 C50 178.6(9) . . . . ?
C65 C48 C49 C50 178.6(9) . . . . ?
C48 C49 C50 C51 -2.5(16) . . . . ?
C49 C50 C51 C46 2.7(13) . . . . ?
C49 C50 C51 N5 -178.0(8) . . . . ?
C47 C46 C51 C50 -1.3(10) . . . . ?
Ir1 C46 C51 C50 -178.2(6) . . . . ?
C47 C46 C51 N5 179.4(5) . . . . ?
Ir1 C46 C51 N5 2.4(7) . . . . ?
C52 N5 C51 C50 180.0(7) . . . . ?
C53 N5 C51 C50 3.6(12) . . . . ?
C52 N5 C51 C46 -0.7(8) . . . . ?
C53 N5 C51 C46 -177.0(6) . . . . ?
C58 N6 C52 N5 1.3(6) . . . . ?
C59 N6 C52 N5 -177.4(6) . . . . ?
C58 N6 C52 Ir1 -174.0(5) . . . . ?
C59 N6 C52 Ir1 7.4(10) . . . . ?
C53 N5 C52 N6 -0.8(6) . . . . ?
C51 N5 C52 N6 -178.0(5) . . . . ?
C53 N5 C52 Ir1 175.7(4) . . . . ?
C51 N5 C52 Ir1 -1.5(6) . . . . ?
C52 N5 C53 C58 -0.1(7) . . . . ?
C51 N5 C53 C58 176.4(6) . . . . ?
C52 N5 C53 C54 -179.0(7) . . . . ?
C51 N5 C53 C54 -2.5(12) . . . . ?
C58 C53 C54 C55 0.2(11) . . . . ?
N5 C53 C54 C55 179.0(7) . . . . ?
C53 C54 C55 C56 0.3(13) . . . . ?
C53 C54 C55 C69 -178.4(10) . . . . ?
C54 C55 C56 C57 -0.4(12) . . . . ?
C69 C55 C56 C57 178.3(10) . . . . ?
C54 C55 C56 C70 -177.6(8) . . . . ?
C69 C55 C56 C70 1.1(14) . . . . ?
C55 C56 C57 C58 0.0(10) . . . . ?
C70 C56 C57 C58 177.4(7) . . . . ?
C54 C53 C58 N6 180.0(6) . . . . ?
N5 C53 C58 N6 0.9(7) . . . . ?
C54 C53 C58 C57 -0.7(10) . . . . ?
N5 C53 C58 C57 -179.7(6) . . . . ?
C52 N6 C58 C53 -1.4(7) . . . . ?
C59 N6 C58 C53 177.3(5) . . . . ?
C52 N6 C58 C57 179.3(6) . . . . ?
C59 N6 C58 C57 -2.0(10) . . . . ?
C56 C57 C58 C53 0.5(10) . . . . ?
C56 C57 C58 N6 179.7(6) . . . . ?
C52 N6 C59 C60 119.8(7) . . . . ?
C58 N6 C59 C60 -58.7(8) . . . . ?
C52 N6 C59 C64 -62.6(9) . . . . ?
C58 N6 C59 C64 118.9(7) . . . . ?
C64 C59 C60 C61 0.3(10) . . . . ?
N6 C59 C60 C61 177.9(7) . . . . ?
C59 C60 C61 C62 -0.5(12) . . . . ?
C60 C61 C62 C63 0.2(12) . . . . ?
C60 C61 C62 C71 178.9(8) . . . . ?
C61 C62 C63 C64 0.3(13) . . . . ?
C71 C62 C63 C64 -178.4(9) . . . . ?
C62 C63 C64 C59 -0.6(12) . . . . ?
C60 C59 C64 C63 0.3(11) . . . . ?
N6 C59 C64 C63 -177.4(7) . . . . ?
C49 C48 C65 C67 -7.7(16) . . . . ?
C47 C48 C65 C67 170.0(12) . . . . ?
C49 C48 C65 C68 118.4(13) . . . . ?
C47 C48 C65 C68 -63.8(12) . . . . ?
C49 C48 C65 C66 -128.6(12) . . . . ?
C47 C48 C65 C66 49.2(11) . . . . ?
C49 C48 C65A C66A -147.1(14) . . . . ?
C47 C48 C65A C66A 30.7(14) . . . . ?
C49 C48 C65A C67A 85.0(14) . . . . ?
C47 C48 C65A C67A -97.2(12) . . . . ?
C49 C48 C65A C68A -28.7(14) . . . . ?
C47 C48 C65A C68A 149.1(11) . . . . ?
C63 C62 C71 C73 -175.6(10) . . . . ?
C61 C62 C71 C73 5.8(14) . . . . ?
C63 C62 C71 C74 61.8(14) . . . . ?
C61 C62 C71 C74 -116.8(13) . . . . ?
C63 C62 C71 C72 -54.8(13) . . . . ?
C61 C62 C71 C72 126.5(11) . . . . ?
C85 N8 C81 N7 -0.6(7) . . . . ?
C86 N8 C81 N7 179.7(6) . . . . ?
C85 N8 C81 Ir2 -178.4(5) . . . . ?
C86 N8 C81 Ir2 1.9(10) . . . . ?
C82 N7 C81 N8 1.9(7) . . . . ?
C80A N7 C81 N8 -179.2(7) . . . . ?
C80 N7 C81 N8 -163.7(8) . . . . ?
C82 N7 C81 Ir2 -179.8(4) . . . . ?
C80A N7 C81 Ir2 -0.9(8) . . . . ?
C80 N7 C81 Ir2 14.6(9) . . . . ?
C81 N7 C82 C83 173.7(6) . . . . ?
C80A N7 C82 C83 -4.9(13) . . . . ?
C80 N7 C82 C83 -23.8(13) . . . . ?
C81 N7 C82 C85 -2.5(7) . . . . ?
C80A N7 C82 C85 178.9(9) . . . . ?
C80 N7 C82 C85 160.1(9) . . . . ?
N7 C82 C83 C82 -179.3(8) . . . 2_556 ?
C85 C82 C83 C82 -3.6(4) . . . 2_556 ?
C85 C84 C85 N8 179.4(7) 2_556 . . . ?
C85 C84 C85 C82 -3.8(4) 2_556 . . . ?
C81 N8 C85 C84 176.3(5) . . . . ?
C86 N8 C85 C84 -4.0(10) . . . . ?
C81 N8 C85 C82 -0.9(7) . . . . ?
C86 N8 C85 C82 178.8(6) . . . . ?
N7 C82 C85 C84 -175.5(5) . . . . ?
C83 C82 C85 C84 7.7(8) . . . . ?
N7 C82 C85 N8 2.0(6) . . . . ?
C83 C82 C85 N8 -174.8(5) . . . . ?
C80 C75 C76 C77 0.0(3) . . . . ?
Ir2 C75 C76 C77 171.9(10) . . . . ?
C75 C76 C77 C78 0.2(3) . . . . ?
C76 C77 C78 C79 -0.5(6) . . . . ?
C76 C77 C78 C87 -174.7(12) . . . . ?
C77 C78 C79 C80 0.6(9) . . . . ?
C87 C78 C79 C80 174.8(13) . . . . ?
C78 C79 C80 C75 -0.5(9) . . . . ?
C78 C79 C80 N7 176.3(13) . . . . ?
C76 C75 C80 C79 0.1(6) . . . . ?
Ir2 C75 C80 C79 -173.0(9) . . . . ?
C76 C75 C80 N7 -177.1(11) . . . . ?
Ir2 C75 C80 N7 9.8(9) . . . . ?
C81 N7 C80 C79 167.5(8) . . . . ?
C82 N7 C80 C79 5.4(15) . . . . ?
C81 N7 C80 C75 -15.4(10) . . . . ?
C82 N7 C80 C75 -177.5(7) . . . . ?
C79 C78 C87 C90 -65.9(17) . . . . ?
C77 C78 C87 C90 108.2(15) . . . . ?
C79 C78 C87 C89 174.5(14) . . . . ?
C77 C78 C87 C89 -11.5(18) . . . . ?
C79 C78 C87 C88 55.4(18) . . . . ?
C77 C78 C87 C88 -130.5(15) . . . . ?
C80A C75A C76A C77A -0.2(3) . . . . ?
Ir2 C75A C76A C77A 163.1(9) . . . . ?
C75A C76A C77A C78A -0.2(3) . . . . ?
C76A C77A C78A C79A 0.6(6) . . . . ?
C76A C77A C78A C87A -177.1(11) . . . . ?
C77A C78A C79A C80A -0.5(8) . . . . ?
C87A C78A C79A C80A 177.2(11) . . . . ?
C78A C79A C80A C75A 0.1(9) . . . . ?
C78A C79A C80A N7 -170.8(10) . . . . ?
C76A C75A C80A C79A 0.2(7) . . . . ?
Ir2 C75A C80A C79A -165.0(8) . . . . ?
C76A C75A C80A N7 171.7(9) . . . . ?
Ir2 C75A C80A N7 6.5(9) . . . . ?
C81 N7 C80A C79A 168.1(7) . . . . ?
C82 N7 C80A C79A -13.3(14) . . . . ?
C81 N7 C80A C75A -3.7(9) . . . . ?
C82 N7 C80A C75A 174.9(7) . . . . ?
C77A C78A C87A C90A 134.2(12) . . . . ?
C79A C78A C87A C90A -43.4(15) . . . . ?
C77A C78A C87A C89A 7.4(17) . . . . ?
C79A C78A C87A C89A -170.2(12) . . . . ?
C77A C78A C87A C88A -108.3(11) . . . . ?
C79A C78A C87A C88A 74.1(12) . . . . ?
C96 C91 C92 C93 -1.7(10) . . . . ?
Ir2 C91 C92 C93 175.3(5) . . . . ?
C91 C92 C93 C94 2.5(11) . . . . ?
C91 C92 C93 C110_2 -175.6(8) . . . . ?
C91 C92 C93 C110_1 -174.8(8) . . . . ?
C92 C93 C94 C95 -2.1(12) . . . . ?
C110_2 C93 C94 C95 176.2(9) . . . . ?
C110_1 C93 C94 C95 174.9(10) . . . . ?
C93 C94 C95 C96 1.0(13) . . . . ?
C94 C95 C96 C91 -0.2(12) . . . . ?
C94 C95 C96 N9 -177.8(7) . . . . ?
C92 C91 C96 C95 0.5(10) . . . . ?
Ir2 C91 C96 C95 -176.9(6) . . . . ?
C92 C91 C96 N9 178.4(5) . . . . ?
Ir2 C91 C96 N9 0.9(7) . . . . ?
C97 N9 C96 C95 179.7(7) . . . . ?
C98 N9 C96 C95 -0.3(11) . . . . ?
C97 N9 C96 C91 1.9(8) . . . . ?
C98 N9 C96 C91 -178.1(6) . . . . ?
C103 N10 C97 N9 -0.3(6) . . . . ?
C104_4 N10 C97 N9 -171.3(10) . . . . ?
C104_3 N10 C97 N9 -177(2) . . . . ?
C103 N10 C97 Ir2 -174.9(5) . . . . ?
C104_4 N10 C97 Ir2 14.1(13) . . . . ?
C104_3 N10 C97 Ir2 8(3) . . . . ?
C98 N9 C97 N10 0.1(6) . . . . ?
C96 N9 C97 N10 -179.9(5) . . . . ?
C98 N9 C97 Ir2 176.1(4) . . . . ?
C96 N9 C97 Ir2 -3.9(7) . . . . ?
C97 N9 C98 C103 0.1(7) . . . . ?
C96 N9 C98 C103 -179.9(6) . . . . ?
C97 N9 C98 C99 -179.7(7) . . . . ?
C96 N9 C98 C99 0.3(12) . . . . ?
C103 C98 C99 C100 -1.6(10) . . . . ?
N9 C98 C99 C100 178.2(7) . . . . ?
C98 C99 C100 C101 1.6(11) . . . . ?
C98 C99 C100 C114 178.6(8) . . . . ?
C99 C100 C101 C102 -1.2(11) . . . . ?
C114 C100 C101 C102 -178.2(8) . . . . ?
C99 C100 C101 C115 -178.7(7) . . . . ?
C114 C100 C101 C115 4.3(11) . . . . ?
C100 C101 C102 C103 0.6(9) . . . . ?
C115 C101 C102 C103 178.2(6) . . . . ?
C101 C102 C103 C98 -0.5(9) . . . . ?
C101 C102 C103 N10 -178.7(6) . . . . ?
N9 C98 C103 C102 -178.8(6) . . . . ?
C99 C98 C103 C102 1.0(10) . . . . ?
N9 C98 C103 N10 -0.2(7) . . . . ?
C99 C98 C103 N10 179.6(6) . . . . ?
C97 N10 C103 C102 178.7(6) . . . . ?
C104_4 N10 C103 C102 -9.3(13) . . . . ?
C104_3 N10 C103 C102 -4(3) . . . . ?
C97 N10 C103 C98 0.3(7) . . . . ?
C104_4 N10 C103 C98 172.3(10) . . . . ?
C104_3 N10 C103 C98 177(2) . . . . ?
C125 C120 C121 C122 2.8(10) . . . . ?
Ir2 C120 C121 C122 177.2(6) . . . . ?
C120 C121 C122 C123 -1.6(12) . . . . ?
C120 C121 C122 C139 176.8(8) . . . . ?
C121 C122 C123 C124 -0.9(13) . . . . ?
C139 C122 C123 C124 -179.3(9) . . . . ?
C122 C123 C124 C125 2.0(13) . . . . ?
C121 C120 C125 C124 -1.6(10) . . . . ?
Ir2 C120 C125 C124 -176.8(5) . . . . ?
C121 C120 C125 N11 178.4(6) . . . . ?
Ir2 C120 C125 N11 3.2(7) . . . . ?
C123 C124 C125 C120 -0.6(11) . . . . ?
C123 C124 C125 N11 179.3(7) . . . . ?
C126 N11 C125 C120 1.7(8) . . . . ?
C127 N11 C125 C120 -174.1(7) . . . . ?
C126 N11 C125 C124 -178.3(6) . . . . ?
C127 N11 C125 C124 6.0(11) . . . . ?
C132 N12 C126 N11 -1.6(8) . . . . ?
C133 N12 C126 N11 -174.6(6) . . . . ?
C132 N12 C126 Ir2 -168.2(6) . . . . ?
C133 N12 C126 Ir2 18.8(12) . . . . ?
C127 N11 C126 N12 1.0(8) . . . . ?
C125 N11 C126 N12 -175.7(6) . . . . ?
C127 N11 C126 Ir2 170.7(4) . . . . ?
C125 N11 C126 Ir2 -5.9(7) . . . . ?
C126 N11 C127 C128 -179.2(9) . . . . ?
C125 N11 C127 C128 -3.2(14) . . . . ?
C126 N11 C127 C132 0.0(8) . . . . ?
C125 N11 C127 C132 175.9(7) . . . . ?
C132 C127 C128 C129 -2.4(14) . . . . ?
N11 C127 C128 C129 176.7(9) . . . . ?
C127 C128 C129 C130 2.8(16) . . . . ?
C127 C128 C129 C143 -174.9(10) . . . . ?
C128 C129 C130 C131 -0.5(16) . . . . ?
C143 C129 C130 C131 177.1(11) . . . . ?
C128 C129 C130 C144 -178.8(11) . . . . ?
C143 C129 C130 C144 -1.2(18) . . . . ?
C129 C130 C131 C132 -2.2(15) . . . . ?
C144 C130 C131 C132 176.1(10) . . . . ?
C130 C131 C132 C127 2.7(14) . . . . ?
C130 C131 C132 N12 -175.6(9) . . . . ?
C128 C127 C132 C131 -0.3(13) . . . . ?
N11 C127 C132 C131 -179.6(8) . . . . ?
C128 C127 C132 N12 178.4(8) . . . . ?
N11 C127 C132 N12 -0.9(8) . . . . ?
C126 N12 C132 C131 -179.9(9) . . . . ?
C133 N12 C132 C131 -6.4(14) . . . . ?
C126 N12 C132 C127 1.6(9) . . . . ?
C133 N12 C132 C127 175.1(6) . . . . ?
C126 N12 C133 C138 77.0(11) . . . . ?
C132 N12 C133 C138 -95.3(9) . . . . ?
C126 N12 C133 C134 -105.8(9) . . . . ?
C132 N12 C133 C134 81.9(10) . . . . ?
C138 C133 C134 C135 0.6(14) . . . . ?
N12 C133 C134 C135 -176.6(8) . . . . ?
C133 C134 C135 C136 -0.1(16) . . . . ?
C134 C135 C136 C137 -0.1(15) . . . . ?
C134 C135 C136 C145 176.2(9) . . . . ?
C135 C136 C137 C138 -0.2(14) . . . . ?
C145 C136 C137 C138 -176.6(9) . . . . ?
C134 C133 C138 C137 -0.8(15) . . . . ?
N12 C133 C138 C137 176.4(8) . . . . ?
C136 C137 C138 C133 0.6(16) . . . . ?
C123 C122 C139 C141_5 -8(2) . . . . ?
C121 C122 C139 C141_5 173.9(18) . . . . ?
C123 C122 C139 C140_6 -169.9(13) . . . . ?
C121 C122 C139 C140_6 11.8(17) . . . . ?
C123 C122 C139 C142_6 63.2(14) . . . . ?
C121 C122 C139 C142_6 -115.1(12) . . . . ?
C123 C122 C139 C142_5 120.2(14) . . . . ?
C121 C122 C139 C142_5 -58.1(15) . . . . ?
C123 C122 C139 C141_6 -47.3(14) . . . . ?
C121 C122 C139 C141_6 134.4(11) . . . . ?
C123 C122 C139 C140_5 -131.7(13) . . . . ?
C121 C122 C139 C140_5 49.9(15) . . . . ?
C135 C136 C145 C147 -99.7(13) . . . . ?
C137 C136 C145 C147 76.6(13) . . . . ?
C135 C136 C145 C148 137.3(10) . . . . ?
C137 C136 C145 C148 -46.4(11) . . . . ?
C135 C136 C145 C146 19.9(12) . . . . ?
C137 C136 C145 C146 -163.9(10) . . . . ?
C92 C93 C110_1 C113_1 98.3(12) . . . . ?
C94 C93 C110_1 C113_1 -78.7(13) . . . . ?
C92 C93 C110_1 C112_1 -23.9(14) . . . . ?
C94 C93 C110_1 C112_1 159.2(11) . . . . ?
C92 C93 C110_1 C111_1 -145.3(10) . . . . ?
C94 C93 C110_1 C111_1 37.7(14) . . . . ?
C92 C93 C110_2 C113_2 -48.6(14) . . . . ?
C94 C93 C110_2 C113_2 133.3(10) . . . . ?
C92 C93 C110_2 C112_2 67.2(13) . . . . ?
C94 C93 C110_2 C112_2 -110.9(11) . . . . ?
C92 C93 C110_2 C111_2 -170.0(10) . . . . ?
C94 C93 C110_2 C111_2 11.9(14) . . . . ?
C97 N10 C104_3 C109_3 -62(6) . . . . ?
C103 N10 C104_3 C109_3 122(4) . . . . ?
C97 N10 C104_3 C105_3 124(4) . . . . ?
C103 N10 C104_3 C105_3 -53(6) . . . . ?
C109_3 C104_3 C105_3 C106_3 7(8) . . . . ?
N10 C104_3 C105_3 C106_3 -179(4) . . . . ?
C104_3 C105_3 C106_3 C107_3 -2(7) . . . . ?
C105_3 C106_3 C107_3 C108_3 -1(6) . . . . ?
C105_3 C106_3 C107_3 C116_3 -174(4) . . . . ?
C106_3 C107_3 C108_3 C109_3 -1(6) . . . . ?
C116_3 C107_3 C108_3 C109_3 172(4) . . . . ?
C105_3 C104_3 C109_3 C108_3 -8(9) . . . . ?
N10 C104_3 C109_3 C108_3 178(4) . . . . ?
C107_3 C108_3 C109_3 C104_3 5(6) . . . . ?
C106_3 C107_3 C116_3 C117_3 113(3) . . . . ?
C108_3 C107_3 C116_3 C117_3 -60(4) . . . . ?
C106_3 C107_3 C116_3 C119_3 -129(3) . . . . ?
C108_3 C107_3 C116_3 C119_3 58(4) . . . . ?
C106_3 C107_3 C116_3 C118_3 -10(4) . . . . ?
C108_3 C107_3 C116_3 C118_3 177(3) . . . . ?
C97 N10 C104_4 C105_4 109.3(19) . . . . ?
C103 N10 C104_4 C105_4 -61(3) . . . . ?
C97 N10 C104_4 C109_4 -71(3) . . . . ?
C103 N10 C104_4 C109_4 118.1(19) . . . . ?
C109_4 C104_4 C105_4 C106_4 -2(3) . . . . ?
N10 C104_4 C105_4 C106_4 177.2(18) . . . . ?
C104_4 C105_4 C106_4 C107_4 4(3) . . . . ?
C105_4 C106_4 C107_4 C108_4 -3(3) . . . . ?
C105_4 C106_4 C107_4 C116_4 174.2(15) . . . . ?
C106_4 C107_4 C108_4 C109_4 -1(2) . . . . ?
C116_4 C107_4 C108_4 C109_4 -177.5(15) . . . . ?
C105_4 C104_4 C109_4 C108_4 -1(3) . . . . ?
N10 C104_4 C109_4 C108_4 179.3(17) . . . . ?
C107_4 C108_4 C109_4 C104_4 3(3) . . . . ?
C106_4 C107_4 C116_4 C118_4 56(2) . . . . ?
C108_4 C107_4 C116_4 C118_4 -126.7(16) . . . . ?
C106_4 C107_4 C116_4 C117_4 176.8(16) . . . . ?
C108_4 C107_4 C116_4 C117_4 -6(2) . . . . ?
C106_4 C107_4 C116_4 C119_4 -62.8(19) . . . . ?
C108_4 C107_4 C116_4 C119_4 114.1(17) . . . . ?


# start Validation Reply Form
_vrf_PLAT973_1_a_sq              
;
PROBLEM:  Check Calcd Positive Resid. Density on       Ir
RESPONSE: The high residual electron peaks were due to the
absorption problem of heavy metal atom using CU X-ray source.
;
# end Validation Reply Form

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.004 -0.298 0.116 404.5 82.4 '2 CH2Cl2'
2 0.004 0.298 0.884 404.5 77.7 '2 CH2Cl2'
3 0.130 0.720 0.521 293.0 82.3 '2 CH2Cl2'
4 0.496 0.298 0.616 404.5 82.3 '2 CH2Cl2'
5 0.504 -0.298 0.384 404.5 77.8 '2 CH2Cl2'
6 0.370 0.720 -0.021 293.0 84.1 '2 CH2Cl2'
7 0.630 0.280 0.021 293.0 82.3 '2 CH2Cl2'
8 0.870 0.280 0.479 293.0 84.1 '2 CH2Cl2'

_smtbx_masks_special_details     
;
A solvent mask was calculated and 656 electrons were 
found in a volume of 2788Å³ in 8 voids per unit cell. 
This is consistent with the presence of 
4[CH2Cl2] per Formula Unit 
which account for 672 electrons 
per unit cell.
;

####################################################################### 
# 
# 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_7_a
_database_code_depnum_ccdc_archive 'CCDC 2493846'
loop_
_audit_author_name
_audit_author_address
'Guowei Ni'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2025-11-26 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C77 H87 Cl2 Ir N6'
_chemical_formula_moiety         'C76 H85 Ir N6, CH2Cl2'
_chemical_formula_weight         1359.62
_chemical_melting_point          ?
_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                   13.1678(4)
_cell_length_b                   45.4005(13)
_cell_length_c                   11.9060(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.720(2)
_cell_angle_gamma                90
_cell_volume                     6780.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    9810
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      74.88
_cell_measurement_wavelength     1.54178
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    4.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4968
_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   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      213(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_voltage           50
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_reflns_number            50789
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_theta_min         1.946
_diffrn_reflns_theta_max         75.22
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             13747
_reflns_number_gt                10934
_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.
 
 _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-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_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)+(0.0696P)²+2.0076P] 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_number_reflns         13747
_refine_ls_number_parameters     822
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.002
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_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 0.59065(2) 0.38065(2) 0.43983(2) 0.02943(8) Uani 1 1 d . . . . .
N1 N 0.4637(3) 0.44047(8) 0.3723(3) 0.0346(8) Uani 1 1 d . . . . .
N2 N 0.6303(3) 0.44115(8) 0.3798(3) 0.0343(7) Uani 1 1 d . . . . .
N3 N 0.4519(3) 0.37927(9) 0.5911(3) 0.0348(8) Uani 1 1 d . . . . .
N4 N 0.3671(3) 0.35299(9) 0.4375(3) 0.0365(8) Uani 1 1 d . . . . .
N5 N 0.6161(3) 0.33252(8) 0.2880(3) 0.0343(7) Uani 1 1 d . . . . .
N6 N 0.5160(3) 0.36452(8) 0.1687(3) 0.0346(7) Uani 1 1 d . . . . .
C1 C 0.5501(3) 0.42302(10) 0.3882(4) 0.0317(8) Uani 1 1 d . . . . .
C2 C 0.4889(4) 0.46965(11) 0.3582(4) 0.0388(9) Uani 1 1 d . . . . .
C3 C 0.4265(4) 0.49503(11) 0.3451(5) 0.0445(11) Uani 1 1 d . . . . .
H3 H 0.354421 0.494108 0.342056 0.053 Uiso 1 1 calc R U . . .
C4 C 0.4752(5) 0.52156(12) 0.3369(5) 0.0532(13) Uani 1 1 d . . . . .
H4 H 0.435863 0.539138 0.328219 0.064 Uiso 1 1 calc R U . . .
C5 C 0.5822(5) 0.52251(12) 0.3414(6) 0.0532(13) Uani 1 1 d . . . . .
H5 H 0.613337 0.540812 0.335016 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6445(4) 0.49715(12) 0.3551(5) 0.0473(11) Uani 1 1 d . . . . .
H6 H 0.716808 0.498127 0.359222 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5960(3) 0.47054(10) 0.3625(4) 0.0376(9) Uani 1 1 d . . . . .
C8 C 0.7325(3) 0.42735(10) 0.3957(4) 0.0338(8) Uani 1 1 d . . . . .
C9 C 0.8189(3) 0.44230(11) 0.3813(4) 0.0385(9) Uani 1 1 d . . . . .
H9 H 0.812075 0.462144 0.357650 0.046 Uiso 1 1 calc R U . . .
C10 C 0.9176(3) 0.42766(11) 0.4022(4) 0.0394(10) Uani 1 1 d . . . . .
C11 C 0.9215(3) 0.39866(12) 0.4375(5) 0.0441(11) Uani 1 1 d . . . . .
H11 H 0.986723 0.388515 0.455594 0.053 Uiso 1 1 calc R U . . .
C12 C 0.8319(3) 0.38392(10) 0.4473(5) 0.0394(10) Uani 1 1 d . . . . .
H12 H 0.838039 0.363949 0.469133 0.047 Uiso 1 1 calc R U . . .
C13 C 0.7332(3) 0.39783(10) 0.4258(4) 0.0324(8) Uani 1 1 d . . . . .
C14 C 0.3567(3) 0.43070(12) 0.3681(5) 0.0456(11) Uani 1 1 d . . . . .
H14A H 0.304272 0.440892 0.304920 0.068 Uiso 1 1 calc R U . . .
H14B H 0.344439 0.435088 0.442618 0.068 Uiso 1 1 calc R U . . .
H14C H 0.350599 0.409639 0.353914 0.068 Uiso 1 1 calc R U . . .
C15 C 1.0171(4) 0.44311(13) 0.3893(5) 0.0519(13) Uani 1 1 d . . . . .
C16 C 1.0628(5) 0.42380(19) 0.3076(7) 0.073(2) Uani 1 1 d . . . . .
H16A H 1.122566 0.433895 0.293079 0.109 Uiso 1 1 calc R U . . .
H16B H 1.007779 0.420451 0.233264 0.109 Uiso 1 1 calc R U . . .
H16C H 1.086624 0.405052 0.345553 0.109 Uiso 1 1 calc R U . . .
C17 C 0.9928(5) 0.47359(17) 0.3337(9) 0.080(2) Uani 1 1 d . . . . .
H17A H 1.057560 0.482103 0.324974 0.119 Uiso 1 1 calc R U . . .
H17B H 0.965651 0.486145 0.383964 0.119 Uiso 1 1 calc R U . . .
H17C H 0.939840 0.471914 0.256887 0.119 Uiso 1 1 calc R U . . .
C18 C 1.1003(5) 0.44554(18) 0.5098(7) 0.074(2) Uani 1 1 d . . . . .
H18A H 1.161912 0.456160 0.502443 0.111 Uiso 1 1 calc R U . . .
H18B H 1.121823 0.425971 0.540568 0.111 Uiso 1 1 calc R U . . .
H18C H 1.070312 0.456053 0.563192 0.111 Uiso 1 1 calc R U . . .
C19 C 0.6256(3) 0.39645(9) 0.6120(4) 0.0341(9) Uani 1 1 d . . . . .
C20 C 0.7210(3) 0.40893(11) 0.6812(4) 0.0391(9) Uani 1 1 d . . . . .
H20 H 0.776408 0.411587 0.647671 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7379(4) 0.41769(11) 0.7986(4) 0.0412(10) Uani 1 1 d . . . . .
C22 C 0.6542(4) 0.41416(12) 0.8468(5) 0.0463(11) Uani 1 1 d . . . . .
H22 H 0.663117 0.419979 0.924974 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5577(4) 0.40206(12) 0.7794(4) 0.0447(10) Uani 1 1 d . . . . .
H23 H 0.501484 0.399795 0.811920 0.054 Uiso 1 1 calc R U . . .
C24 C 0.5449(3) 0.39342(10) 0.6651(4) 0.0339(9) Uani 1 1 d . . . . .
C25 C 0.4586(3) 0.36879(10) 0.4842(4) 0.0326(8) Uani 1 1 d . . . . .
C26 C 0.3562(3) 0.37095(11) 0.6091(4) 0.0379(9) Uani 1 1 d . . . . .
C27 C 0.3078(4) 0.37665(11) 0.6964(5) 0.0424(10) Uani 1 1 d . . . . .
H27 H 0.340531 0.389242 0.759785 0.051 Uiso 1 1 calc R U . . .
C28 C 0.2082(4) 0.36304(12) 0.6878(5) 0.0482(12) Uani 1 1 d . . . . .
C29 C 0.1606(4) 0.34420(11) 0.5929(5) 0.0444(11) Uani 1 1 d . . . . .
C30 C 0.2069(3) 0.33980(12) 0.5035(4) 0.0424(10) Uani 1 1 d . . . . .
H30 H 0.173598 0.327792 0.438378 0.051 Uiso 1 1 calc R U . . .
C31 C 0.3038(3) 0.35358(11) 0.5125(4) 0.0389(9) Uani 1 1 d . . . . .
C32 C 0.3392(3) 0.33452(11) 0.3352(4) 0.0364(9) Uani 1 1 d . . . . .
C33 C 0.2423(4) 0.33883(12) 0.2485(5) 0.0459(11) Uani 1 1 d . . . . .
H33 H 0.199162 0.355037 0.252510 0.055 Uiso 1 1 calc R U . . .
C34 C 0.2100(4) 0.31894(13) 0.1559(5) 0.0475(11) Uani 1 1 d . . . . .
H34 H 0.144226 0.321914 0.097609 0.057 Uiso 1 1 calc R U . . .
C35 C 0.2714(4) 0.29491(12) 0.1465(4) 0.0430(10) Uani 1 1 d . . . . .
C36 C 0.3691(4) 0.29138(12) 0.2347(5) 0.0459(11) Uani 1 1 d . . . . .
H36 H 0.413255 0.275434 0.230180 0.055 Uiso 1 1 calc R U . . .
C37 C 0.4022(3) 0.31085(11) 0.3283(4) 0.0404(10) Uani 1 1 d . . . . .
H37 H 0.467680 0.307894 0.387100 0.048 Uiso 1 1 calc R U . . .
C38 C 0.8469(4) 0.43084(13) 0.8663(5) 0.0484(12) Uani 1 1 d . . . . .
C39 C 0.8512(5) 0.44035(16) 0.9899(6) 0.0632(16) Uani 1 1 d . . . . .
H39A H 0.921454 0.448153 1.030228 0.095 Uiso 1 1 calc R U . . .
H39B H 0.837049 0.423526 1.033038 0.095 Uiso 1 1 calc R U . . .
H39C H 0.797997 0.455441 0.985292 0.095 Uiso 1 1 calc R U . . .
C40 C 0.8683(5) 0.45793(15) 0.7992(6) 0.0656(16) Uani 1 1 d . . . . .
H40A H 0.936292 0.466581 0.842429 0.098 Uiso 1 1 calc R U . . .
H40B H 0.812033 0.472311 0.791314 0.098 Uiso 1 1 calc R U . . .
H40C H 0.869943 0.451988 0.721516 0.098 Uiso 1 1 calc R U . . .
C41 C 0.9334(4) 0.40755(16) 0.8759(7) 0.0697(19) Uani 1 1 d . . . . .
H41A H 1.002743 0.415902 0.916318 0.105 Uiso 1 1 calc R U . . .
H41B H 0.931886 0.401278 0.797502 0.105 Uiso 1 1 calc R U . . .
H41C H 0.920435 0.390746 0.919908 0.105 Uiso 1 1 calc R U . . .
C42 C 0.1555(5) 0.37004(16) 0.7788(6) 0.0625(15) Uani 1 1 d . . . . .
H42A H 0.153750 0.352525 0.824818 0.094 Uiso 1 1 calc R U . . .
H42B H 0.083319 0.376741 0.740547 0.094 Uiso 1 1 calc R U . . .
H42C H 0.195216 0.385405 0.830293 0.094 Uiso 1 1 calc R U . . .
C43 C 0.0589(4) 0.32828(15) 0.5867(6) 0.0570(14) Uani 1 1 d . . . . .
H43A H 0.035304 0.317108 0.513963 0.086 Uiso 1 1 calc R U . . .
H43B H 0.004526 0.342489 0.588934 0.086 Uiso 1 1 calc R U . . .
H43C H 0.071305 0.314994 0.653348 0.086 Uiso 1 1 calc R U . . .
C44 C 0.2283(4) 0.27257(14) 0.0458(5) 0.0544(13) Uani 1 1 d . . . . .
C45 C 0.3100(6) 0.24915(18) 0.0445(7) 0.078(2) Uani 1 1 d . . . . .
H45A H 0.326150 0.237664 0.116529 0.118 Uiso 1 1 calc R U . . .
H45B H 0.374584 0.258486 0.039062 0.118 Uiso 1 1 calc R U . . .
H45C H 0.281536 0.236302 -0.022844 0.118 Uiso 1 1 calc R U . . .
C46 C 0.1289(6) 0.25766(17) 0.0631(6) 0.0728(19) Uani 1 1 d . . . . .
H46A H 0.149982 0.245516 0.133486 0.109 Uiso 1 1 calc R U . . .
H46B H 0.095009 0.245444 -0.004794 0.109 Uiso 1 1 calc R U . . .
H46C H 0.079194 0.272630 0.071590 0.109 Uiso 1 1 calc R U . . .
C47 C 0.1977(5) 0.28868(17) -0.0723(5) 0.0646(16) Uani 1 1 d . . . . .
H47A H 0.259318 0.299045 -0.080785 0.097 Uiso 1 1 calc R U . . .
H47B H 0.141289 0.302698 -0.075297 0.097 Uiso 1 1 calc R U . . .
H47C H 0.172860 0.274543 -0.135853 0.097 Uiso 1 1 calc R U . . .
C48 C 0.6658(3) 0.34045(9) 0.4944(4) 0.0316(8) Uani 1 1 d . . . . .
C49 C 0.7187(3) 0.33063(11) 0.6068(4) 0.0361(9) Uani 1 1 d . . . . .
H49 H 0.712322 0.341740 0.670942 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7814(3) 0.30500(11) 0.6308(4) 0.0399(10) Uani 1 1 d . . . . .
C51 C 0.7945(3) 0.28941(10) 0.5356(5) 0.0404(10) Uani 1 1 d . . . . .
H51 H 0.840168 0.272993 0.549232 0.048 Uiso 1 1 calc R U . . .
C52 C 0.7412(3) 0.29778(11) 0.4214(4) 0.0391(9) Uani 1 1 d . . . . .
H52 H 0.749446 0.286892 0.357517 0.047 Uiso 1 1 calc R U . . .
C53 C 0.6757(3) 0.32229(10) 0.4014(4) 0.0343(9) Uani 1 1 d . . . . .
C54 C 0.5677(3) 0.35938(10) 0.2832(4) 0.0339(8) Uani 1 1 d . . . . .
C55 C 0.5868(3) 0.31947(10) 0.1761(4) 0.0363(9) Uani 1 1 d . . . . .
C56 C 0.6038(4) 0.29215(11) 0.1335(5) 0.0421(10) Uani 1 1 d . . . . .
H56 H 0.645981 0.277976 0.184334 0.051 Uiso 1 1 calc R U . . .
C57 C 0.5573(4) 0.28592(12) 0.0135(5) 0.0457(11) Uani 1 1 d . . . . .
C58 C 0.4967(4) 0.30786(13) -0.0630(5) 0.0491(12) Uani 1 1 d . . . . .
C59 C 0.4802(4) 0.33490(12) -0.0193(4) 0.0446(11) Uani 1 1 d . . . . .
H59 H 0.439225 0.349340 -0.069636 0.054 Uiso 1 1 calc R U . . .
C60 C 0.5249(3) 0.34053(11) 0.1002(4) 0.0379(9) Uani 1 1 d . . . . .
C61 C 0.4559(3) 0.39068(10) 0.1207(4) 0.0343(9) Uani 1 1 d . . . . .
C62 C 0.3478(4) 0.39019(12) 0.0876(5) 0.0495(12) Uani 1 1 d . . . . .
H62 H 0.311541 0.373090 0.098197 0.059 Uiso 1 1 calc R U . . .
C63 C 0.2916(4) 0.41517(13) 0.0381(5) 0.0502(12) Uani 1 1 d . . . . .
H63 H 0.216687 0.414590 0.014134 0.060 Uiso 1 1 calc R U . . .
C64 C 0.3414(4) 0.44080(11) 0.0226(4) 0.0391(10) Uani 1 1 d . . . . .
C65 C 0.4521(4) 0.44055(12) 0.0586(5) 0.0489(12) Uani 1 1 d . . . . .
H65 H 0.488780 0.457748 0.049967 0.059 Uiso 1 1 calc R U . . .
C66 C 0.5100(4) 0.41570(11) 0.1069(5) 0.0439(11) Uani 1 1 d . . . . .
H66 H 0.584943 0.415910 0.129842 0.053 Uiso 1 1 calc R U . . .
C67 C 0.8321(4) 0.29521(12) 0.7597(5) 0.0466(11) Uani 1 1 d . . . . .
C68 C 0.7437(5) 0.28954(17) 0.8155(5) 0.0628(16) Uani 1 1 d . . . . .
H68A H 0.691102 0.276356 0.765560 0.094 Uiso 1 1 calc R U . . .
H68B H 0.709889 0.308042 0.823934 0.094 Uiso 1 1 calc R U . . .
H68C H 0.773975 0.280623 0.892517 0.094 Uiso 1 1 calc R U . . .
C69 C 0.9049(4) 0.31997(14) 0.8284(5) 0.0558(14) Uani 1 1 d . . . . .
H69A H 0.956315 0.325239 0.788272 0.084 Uiso 1 1 calc R U . . .
H69B H 0.942129 0.313204 0.907475 0.084 Uiso 1 1 calc R U . . .
H69C H 0.861990 0.337067 0.832622 0.084 Uiso 1 1 calc R U . . .
C70 C 0.8969(5) 0.26694(15) 0.7684(6) 0.0646(16) Uani 1 1 d . . . . .
H70A H 0.958816 0.270784 0.742780 0.097 Uiso 1 1 calc R U . . .
H70B H 0.853104 0.251930 0.718520 0.097 Uiso 1 1 calc R U . . .
H70C H 0.919802 0.260151 0.849509 0.097 Uiso 1 1 calc R U . . .
C71 C 0.5692(5) 0.25581(13) -0.0308(5) 0.0556(13) Uani 1 1 d . . . . .
H71A H 0.499259 0.247162 -0.065428 0.083 Uiso 1 1 calc R U . . .
H71B H 0.610108 0.243631 0.034186 0.083 Uiso 1 1 calc R U . . .
H71C H 0.605921 0.257047 -0.089957 0.083 Uiso 1 1 calc R U . . .
C72 C 0.4463(5) 0.30103(16) -0.1925(5) 0.0667(18) Uani 1 1 d . . . . .
H72A H 0.396820 0.316605 -0.229019 0.100 Uiso 1 1 calc R U . . .
H72B H 0.408330 0.282454 -0.200755 0.100 Uiso 1 1 calc R U . . .
H72C H 0.501444 0.299654 -0.230858 0.100 Uiso 1 1 calc R U . . .
C73 C 0.2741(4) 0.46756(12) -0.0361(5) 0.0487(12) Uani 1 1 d . . . . .
C74 C 0.2119(5) 0.45906(15) -0.1631(6) 0.0647(16) Uani 1 1 d . . . . .
H74A H 0.176472 0.476343 -0.205060 0.097 Uiso 1 1 calc R U . . .
H74B H 0.159069 0.444239 -0.162162 0.097 Uiso 1 1 calc R U . . .
H74C H 0.260698 0.451228 -0.202293 0.097 Uiso 1 1 calc R U . . .
C75 C 0.1942(5) 0.47515(14) 0.0310(7) 0.0632(16) Uani 1 1 d . . . . .
H75A H 0.150269 0.491618 -0.007263 0.095 Uiso 1 1 calc R U . . .
H75B H 0.232881 0.480406 0.111638 0.095 Uiso 1 1 calc R U . . .
H75C H 0.149300 0.458210 0.030750 0.095 Uiso 1 1 calc R U . . .
C76 C 0.3428(5) 0.49441(13) -0.0375(6) 0.0614(15) Uani 1 1 d . . . . .
H76A H 0.297950 0.510451 -0.078332 0.092 Uiso 1 1 calc R U . . .
H76B H 0.394416 0.489572 -0.078008 0.092 Uiso 1 1 calc R U . . .
H76C H 0.379942 0.500313 0.042780 0.092 Uiso 1 1 calc R U . . .
C77 C 0.8386(11) 0.3430(5) 1.1921(14) 0.132(2) Uani 0.75 1 d D U P A 1
H77A H 0.844595 0.358101 1.252642 0.158 Uiso 0.75 1 calc R U P A 1
H77B H 0.794848 0.326998 1.207840 0.158 Uiso 0.75 1 calc R U P A 1
Cl1 Cl 0.7725(3) 0.35806(12) 1.0573(4) 0.1254(13) Uani 0.75 1 d D U P A 1
Cl2 Cl 0.9619(4) 0.32959(18) 1.2071(6) 0.1654(19) Uani 0.75 1 d D U P A 1
C77A C 0.875(4) 0.3431(8) 1.235(3) 0.141(3) Uani 0.25 1 d D U P B 2
H77C H 0.934763 0.354077 1.288533 0.169 Uiso 0.25 1 calc R U P B 2
H77D H 0.824128 0.339115 1.278517 0.169 Uiso 0.25 1 calc R U P B 2
Cl1A Cl 0.8130(15) 0.3658(5) 1.1150(18) 0.160(3) Uani 0.25 1 d D U P B 2
Cl2A Cl 0.9244(12) 0.3093(4) 1.2035(15) 0.138(3) Uani 0.25 1 d D U P B 2


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 C25 2.038(4) . ?
Ir1 C54 2.039(4) . ?
Ir1 C1 2.040(4) . ?
Ir1 C48 2.084(4) . ?
Ir1 C13 2.085(4) . ?
Ir1 C19 2.086(5) . ?
N1 C1 1.351(5) . ?
N1 C2 1.389(6) . ?
N1 C14 1.463(6) . ?
N2 C1 1.366(6) . ?
N2 C7 1.403(6) . ?
N2 C8 1.445(5) . ?
N3 C25 1.386(6) . ?
N3 C26 1.394(6) . ?
N3 C24 1.425(6) . ?
N4 C25 1.367(6) . ?
N4 C31 1.395(6) . ?
N4 C32 1.431(6) . ?
N5 C54 1.369(6) . ?
N5 C55 1.400(6) . ?
N5 C53 1.418(6) . ?
N6 C54 1.347(6) . ?
N6 C60 1.386(6) . ?
N6 C61 1.445(6) . ?
C2 C3 1.396(6) . ?
C2 C7 1.396(6) . ?
C3 C4 1.382(8) . ?
C3 H3 0.9400 . ?
C4 C5 1.394(8) . ?
C4 H4 0.9400 . ?
C5 C6 1.393(7) . ?
C5 H5 0.9400 . ?
C6 C7 1.382(7) . ?
C6 H6 0.9400 . ?
C8 C9 1.379(6) . ?
C8 C13 1.386(6) . ?
C9 C10 1.413(6) . ?
C9 H9 0.9400 . ?
C10 C11 1.379(7) . ?
C10 C15 1.534(6) . ?
C11 C12 1.391(7) . ?
C11 H11 0.9400 . ?
C12 C13 1.397(6) . ?
C12 H12 0.9400 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C18 1.521(9) . ?
C15 C17 1.525(9) . ?
C15 C16 1.561(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 H16C 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 H17C 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 C20 1.395(6) . ?
C19 C24 1.400(6) . ?
C20 C21 1.405(7) . ?
C20 H20 0.9400 . ?
C21 C22 1.398(7) . ?
C21 C38 1.537(6) . ?
C22 C23 1.393(7) . ?
C22 H22 0.9400 . ?
C23 C24 1.376(7) . ?
C23 H23 0.9400 . ?
C26 C31 1.392(7) . ?
C26 C27 1.399(7) . ?
C27 C28 1.425(7) . ?
C27 H27 0.9400 . ?
C28 C29 1.404(8) . ?
C28 C42 1.487(8) . ?
C29 C30 1.393(7) . ?
C29 C43 1.504(7) . ?
C30 C31 1.395(6) . ?
C30 H30 0.9400 . ?
C32 C37 1.376(7) . ?
C32 C33 1.389(6) . ?
C33 C34 1.389(8) . ?
C33 H33 0.9400 . ?
C34 C35 1.382(8) . ?
C34 H34 0.9400 . ?
C35 C36 1.401(7) . ?
C35 C44 1.540(7) . ?
C36 C37 1.386(7) . ?
C36 H36 0.9400 . ?
C37 H37 0.9400 . ?
C38 C39 1.518(9) . ?
C38 C41 1.533(8) . ?
C38 C40 1.539(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C39 H39C 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 H40C 0.9700 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 H41C 0.9700 . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 H42C 0.9700 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 H43C 0.9700 . ?
C44 C45 1.516(9) . ?
C44 C47 1.527(9) . ?
C44 C46 1.542(9) . ?
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 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 H47C 0.9700 . ?
C48 C49 1.381(6) . ?
C48 C53 1.418(7) . ?
C49 C50 1.406(7) . ?
C49 H49 0.9400 . ?
C50 C51 1.391(7) . ?
C50 C67 1.540(7) . ?
C51 C52 1.381(7) . ?
C51 H51 0.9400 . ?
C52 C53 1.384(6) . ?
C52 H52 0.9400 . ?
C55 C56 1.384(7) . ?
C55 C60 1.396(6) . ?
C56 C57 1.402(8) . ?
C56 H56 0.9400 . ?
C57 C58 1.419(8) . ?
C57 C71 1.490(8) . ?
C58 C59 1.376(8) . ?
C58 C72 1.514(8) . ?
C59 C60 1.388(7) . ?
C59 H59 0.9400 . ?
C61 C62 1.356(7) . ?
C61 C66 1.377(7) . ?
C62 C63 1.384(8) . ?
C62 H62 0.9400 . ?
C63 C64 1.375(8) . ?
C63 H63 0.9400 . ?
C64 C65 1.389(7) . ?
C64 C73 1.540(6) . ?
C65 C66 1.385(7) . ?
C65 H65 0.9400 . ?
C66 H66 0.9400 . ?
C67 C70 1.527(8) . ?
C67 C68 1.528(8) . ?
C67 C69 1.541(8) . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 H68C 0.9700 . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 H69C 0.9700 . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C70 H70C 0.9700 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 H71C 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 H72C 0.9700 . ?
C73 C76 1.521(8) . ?
C73 C74 1.533(8) . ?
C73 C75 1.540(9) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C74 H74C 0.9700 . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C75 H75C 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?
C76 H76C 0.9700 . ?
C77 Cl2 1.692(13) . ?
C77 Cl1 1.718(14) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77A Cl2A 1.75(2) . ?
C77A Cl1A 1.75(2) . ?
C77A H77C 0.9800 . ?
C77A H77D 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
C25 Ir1 C54 102.22(17) . . ?
C25 Ir1 C1 99.29(17) . . ?
C54 Ir1 C1 102.63(17) . . ?
C25 Ir1 C48 92.84(16) . . ?
C54 Ir1 C48 78.12(17) . . ?
C1 Ir1 C48 167.33(16) . . ?
C25 Ir1 C13 168.34(18) . . ?
C54 Ir1 C13 89.43(16) . . ?
C1 Ir1 C13 77.45(17) . . ?
C48 Ir1 C13 89.94(16) . . ?
C25 Ir1 C19 77.68(17) . . ?
C54 Ir1 C19 171.17(17) . . ?
C1 Ir1 C19 86.04(17) . . ?
C48 Ir1 C19 93.06(17) . . ?
C13 Ir1 C19 90.87(17) . . ?
C1 N1 C2 110.7(4) . . ?
C1 N1 C14 126.0(4) . . ?
C2 N1 C14 123.2(4) . . ?
C1 N2 C7 111.3(3) . . ?
C1 N2 C8 116.1(4) . . ?
C7 N2 C8 132.6(4) . . ?
C25 N3 C26 111.2(4) . . ?
C25 N3 C24 116.1(4) . . ?
C26 N3 C24 132.4(4) . . ?
C25 N4 C31 110.7(4) . . ?
C25 N4 C32 128.3(4) . . ?
C31 N4 C32 120.5(4) . . ?
C54 N5 C55 110.4(4) . . ?
C54 N5 C53 116.5(4) . . ?
C55 N5 C53 132.8(4) . . ?
C54 N6 C60 110.6(4) . . ?
C54 N6 C61 126.2(4) . . ?
C60 N6 C61 123.2(4) . . ?
N1 C1 N2 105.8(4) . . ?
N1 C1 Ir1 136.6(3) . . ?
N2 C1 Ir1 116.9(3) . . ?
N1 C2 C3 130.3(4) . . ?
N1 C2 C7 107.4(4) . . ?
C3 C2 C7 122.3(5) . . ?
C4 C3 C2 117.2(5) . . ?
C4 C3 H3 121.4 . . ?
C2 C3 H3 121.4 . . ?
C3 C4 C5 120.6(5) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 122.1(5) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C7 C6 C5 117.6(5) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C6 C7 C2 120.2(4) . . ?
C6 C7 N2 135.0(4) . . ?
C2 C7 N2 104.7(4) . . ?
C9 C8 C13 124.6(4) . . ?
C9 C8 N2 122.8(4) . . ?
C13 C8 N2 112.7(4) . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 116.7(4) . . ?
C11 C10 C15 120.9(4) . . ?
C9 C10 C15 122.3(5) . . ?
C10 C11 C12 122.1(4) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 H11 119.0 . . ?
C11 C12 C13 122.2(4) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C12 114.6(4) . . ?
C8 C13 Ir1 116.6(3) . . ?
C12 C13 Ir1 128.8(3) . . ?
N1 C14 H14A 109.5 . . ?
N1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
N1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 109.8(6) . . ?
C18 C15 C10 109.3(5) . . ?
C17 C15 C10 112.7(4) . . ?
C18 C15 C16 108.9(5) . . ?
C17 C15 C16 108.0(6) . . ?
C10 C15 C16 108.0(5) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 116.3(4) . . ?
C20 C19 Ir1 127.6(3) . . ?
C24 C19 Ir1 116.1(3) . . ?
C19 C20 C21 123.0(4) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 118.0(4) . . ?
C22 C21 C38 123.8(5) . . ?
C20 C21 C38 118.2(5) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 119.9(5) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C19 122.5(4) . . ?
C23 C24 N3 124.3(4) . . ?
C19 C24 N3 113.1(4) . . ?
N4 C25 N3 105.0(4) . . ?
N4 C25 Ir1 138.5(3) . . ?
N3 C25 Ir1 116.4(3) . . ?
C31 C26 N3 105.7(4) . . ?
C31 C26 C27 119.7(4) . . ?
N3 C26 C27 134.6(5) . . ?
C26 C27 C28 118.9(5) . . ?
C26 C27 H27 120.5 . . ?
C28 C27 H27 120.5 . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 C42 121.6(5) . . ?
C27 C28 C42 118.6(5) . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 C43 119.0(5) . . ?
C28 C29 C43 120.3(5) . . ?
C29 C30 C31 118.6(5) . . ?
C29 C30 H30 120.7 . . ?
C31 C30 H30 120.7 . . ?
C26 C31 C30 122.0(5) . . ?
C26 C31 N4 107.3(4) . . ?
C30 C31 N4 130.7(5) . . ?
C37 C32 C33 120.0(5) . . ?
C37 C32 N4 120.3(4) . . ?
C33 C32 N4 119.4(4) . . ?
C34 C33 C32 119.3(5) . . ?
C34 C33 H33 120.3 . . ?
C32 C33 H33 120.3 . . ?
C35 C34 C33 122.1(4) . . ?
C35 C34 H34 118.9 . . ?
C33 C34 H34 118.9 . . ?
C34 C35 C36 117.1(5) . . ?
C34 C35 C44 119.8(4) . . ?
C36 C35 C44 123.0(5) . . ?
C37 C36 C35 121.5(5) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C32 C37 C36 119.9(4) . . ?
C32 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C39 C38 C41 108.4(5) . . ?
C39 C38 C21 111.9(5) . . ?
C41 C38 C21 109.0(4) . . ?
C39 C38 C40 108.5(5) . . ?
C41 C38 C40 109.9(6) . . ?
C21 C38 C40 109.1(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C28 C42 H42A 109.5 . . ?
C28 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C28 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C29 C43 H43A 109.5 . . ?
C29 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C29 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C47 108.4(6) . . ?
C45 C44 C35 112.1(4) . . ?
C47 C44 C35 109.4(5) . . ?
C45 C44 C46 109.1(6) . . ?
C47 C44 C46 109.6(5) . . ?
C35 C44 C46 108.1(5) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C53 115.5(4) . . ?
C49 C48 Ir1 129.5(3) . . ?
C53 C48 Ir1 114.4(3) . . ?
C48 C49 C50 123.8(4) . . ?
C48 C49 H49 118.1 . . ?
C50 C49 H49 118.1 . . ?
C51 C50 C49 117.8(4) . . ?
C51 C50 C67 122.8(4) . . ?
C49 C50 C67 119.4(5) . . ?
C52 C51 C50 120.7(4) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 119.6(5) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C52 C53 C48 122.3(4) . . ?
C52 C53 N5 124.2(4) . . ?
C48 C53 N5 113.4(4) . . ?
N6 C54 N5 106.4(4) . . ?
N6 C54 Ir1 137.1(3) . . ?
N5 C54 Ir1 116.5(3) . . ?
C56 C55 C60 120.3(4) . . ?
C56 C55 N5 134.4(4) . . ?
C60 C55 N5 105.3(4) . . ?
C55 C56 C57 119.0(5) . . ?
C55 C56 H56 120.5 . . ?
C57 C56 H56 120.5 . . ?
C56 C57 C58 119.9(5) . . ?
C56 C57 C71 119.0(5) . . ?
C58 C57 C71 121.0(5) . . ?
C59 C58 C57 120.4(5) . . ?
C59 C58 C72 119.8(5) . . ?
C57 C58 C72 119.8(5) . . ?
C58 C59 C60 119.0(5) . . ?
C58 C59 H59 120.5 . . ?
C60 C59 H59 120.5 . . ?
N6 C60 C59 131.5(4) . . ?
N6 C60 C55 107.1(4) . . ?
C59 C60 C55 121.3(5) . . ?
C62 C61 C66 121.0(4) . . ?
C62 C61 N6 120.1(4) . . ?
C66 C61 N6 118.9(4) . . ?
C61 C62 C63 119.2(5) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 122.4(5) . . ?
C64 C63 H63 118.8 . . ?
C62 C63 H63 118.8 . . ?
C63 C64 C65 116.8(5) . . ?
C63 C64 C73 119.8(4) . . ?
C65 C64 C73 123.5(5) . . ?
C66 C65 C64 121.9(5) . . ?
C66 C65 H65 119.0 . . ?
C64 C65 H65 119.0 . . ?
C61 C66 C65 118.8(4) . . ?
C61 C66 H66 120.6 . . ?
C65 C66 H66 120.6 . . ?
C70 C67 C68 108.2(5) . . ?
C70 C67 C50 111.9(5) . . ?
C68 C67 C50 109.0(4) . . ?
C70 C67 C69 109.4(5) . . ?
C68 C67 C69 109.0(5) . . ?
C50 C67 C69 109.2(4) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C57 C71 H71A 109.5 . . ?
C57 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C57 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C58 C72 H72A 109.5 . . ?
C58 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C58 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C76 C73 C74 109.4(5) . . ?
C76 C73 C75 109.2(5) . . ?
C74 C73 C75 108.9(5) . . ?
C76 C73 C64 112.0(4) . . ?
C74 C73 C64 108.0(5) . . ?
C75 C73 C64 109.3(5) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C73 C75 H75A 109.5 . . ?
C73 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C73 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
Cl2 C77 Cl1 116.0(9) . . ?
Cl2 C77 H77A 108.3 . . ?
Cl1 C77 H77A 108.3 . . ?
Cl2 C77 H77B 108.3 . . ?
Cl1 C77 H77B 108.3 . . ?
H77A C77 H77B 107.4 . . ?
Cl2A C77A Cl1A 117(2) . . ?
Cl2A C77A H77C 108.1 . . ?
Cl1A C77A H77C 108.1 . . ?
Cl2A C77A H77D 108.1 . . ?
Cl1A C77A H77D 108.1 . . ?
H77C C77A H77D 107.3 . . ?


# start Validation Reply Form
_vrf_PLAT973_7_a                 
;
PROBLEM: Check Calcd Positive Resid. Density on       Ir1       1.58 eA-3 
RESPONSE: The high residual electron peak was due to the absorption problem
of heavy metal atom using CU X-ray source.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_5_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2493847'
loop_
_audit_author_name
_audit_author_address
'Guowei Ni'
;City University of Hong Kong
Hong Kong
;
_audit_update_record             
;
2025-12-02 deposited with the CCDC.	2025-12-05 downloaded from the CCDC.
;
_audit_creation_method           
;FinalCif 2024.9-0 by Daniel Kratzert, Freiburg 2025, 
https://dkratzert.de/finalcif.html
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C131.50 H144 Cl Ir2 N13'
_chemical_formula_moiety         'C131 H143 Ir2 N13, 0.5 [CH2Cl2]'
_chemical_formula_weight         2326.44
_chemical_melting_point          ?
_chemical_absolute_configuration ?
_space_group_crystal_system      orthorhombic
_space_group_IT_number           37
_space_group_name_H-M_alt        'C c c 2'
_space_group_name_Hall           'C 2 -2c'
_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, z'
'x, -y, z+1/2'
'-x, y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   39.8974(9)
_cell_length_b                   14.5469(3)
_cell_length_c                   22.9823(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     13338.5(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9622
_cell_measurement_theta_min      5.0281
_cell_measurement_theta_max      74.6071
_cell_measurement_wavelength     1.54178
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_F_000             4780
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_absorpt_coefficient_mu    4.354
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6465
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_process_details   
;Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for single-crystal
 structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_bruker_absorpt_correction_T_ratio 0.8577
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      193(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'multilayer mirror'
_bruker_diffrn_measurement_temperature_device 'Oxford Cryostream 1000'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_diffrn_source_target            Cu
_diffrn_source_voltage           50
_diffrn_source_current           1.1
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.391
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support ?
_diffrn_measurement_details      
;<Phi   scan: start=   0.0; len= 180.0; end= 180.0 at [Counterclockwise Eulerian 
angles: dx= 50.00 mm theta=  27.500 deg omega= 360.000 deg chi=  54.740 deg] 
measure for 1.0 seconds; frame angle 1.00 degrees, wavelength=1.54184>
<Phi   scan: start= 196.0; len= 319.0; end= 515.0 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.803 deg omega= 107.818 deg chi= -24.000 deg] 
measure for 16.0 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Omega scan: start=   1.4; len= 112.2; end= 113.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.803 deg phi= 240.000 deg chi=  65.500 deg] 
measure for 16.0 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Phi   scan: start= 360.0; len= 359.7; end= 719.7 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg omega= 313.968 deg chi=  44.500 deg] 
measure for 2.0 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Omega scan: start=   1.4; len= 112.2; end= 113.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.803 deg phi=  80.000 deg chi=  65.500 deg] 
measure for 16.0 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Phi   scan: start= 332.0; len= 199.1; end= 531.1 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.803 deg omega=  11.517 deg chi=  24.000 deg] 
measure for 16.0 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.303 deg phi= 180.000 deg chi= -44.500 deg] 
measure for 9.9 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Omega scan: start=   1.4; len= 112.2; end= 113.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.803 deg phi= 280.000 deg chi=  65.500 deg] 
measure for 16.0 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Omega scan: start=   1.4; len= 112.2; end= 113.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.803 deg phi= 120.000 deg chi=  65.500 deg] 
measure for 16.0 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Omega scan: start=   1.4; len= 112.2; end= 113.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.803 deg phi=   0.000 deg chi=  65.500 deg] 
measure for 16.0 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Phi   scan: start= 282.4; len= 187.0; end= 469.4 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta= -24.070 deg omega= 311.772 deg chi=  24.000 deg] 
measure for 2.0 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Omega scan: start=   1.4; len= 112.2; end= 113.6 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.803 deg phi= 200.000 deg chi=  65.500 deg] 
measure for 16.0 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.303 deg phi= 270.000 deg chi= -44.500 deg] 
measure for 9.9 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Omega scan: start=  90.7; len=  82.5; end= 173.2 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  46.303 deg phi=  90.000 deg chi= -44.500 deg] 
measure for 9.9 seconds; frame angle 1.10 degrees, wavelength=1.54184>
<Phi   scan: start=   0.0; len= 359.7; end= 359.7 at [Counterclockwise Eulerian 
angles: dx= 40.00 mm theta=  53.803 deg omega= 105.685 deg chi= -44.500 deg] 
measure for 16.0 seconds; frame angle 1.10 degrees, wavelength=1.54184>
;
_diffrn_measurement_bruker_total_exposure_time 25961.5
_diffrn_reflns_number            109555
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_theta_min         3.234
_diffrn_reflns_theta_max         74.836
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_reduction_process narrow-frame
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_bruker_av_norm_I  26529.094
_diffrn_reflns_bruker_number_gt  112762
_reflns_number_total             13498
_reflns_number_gt                12920
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_max     0.969
_reflns_Friedel_fraction_full    0.977
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_computing_data_collection       'Bruker Instrument Service v8.5.0.27.Release'
_computing_cell_refinement       'SAINT V8.41 (Bruker AXS LLC)'
_computing_data_reduction        'SAINT V8.41 (Bruker AXS LLC)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  ?
_computing_bruker_data_scaling   
'SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+7.2696P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'Intrinsic Phasing'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13498
_refine_ls_number_parameters     1038
_refine_ls_number_restraints     1634
_refine_ls_R_factor_all          0.0275
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0661
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.098
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_Flack   0.226(8)
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;

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'
N N 0.0311 0.0180 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_geom_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.
;
_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_
_bruker_diffrn_runs_axis
_bruker_diffrn_runs_distance
_bruker_diffrn_runs_theta
_bruker_diffrn_runs_omega
_bruker_diffrn_runs_phi
_bruker_diffrn_runs_chi
_bruker_diffrn_runs_width
_bruker_diffrn_runs_images
_bruker_diffrn_runs_time
_bruker_diffrn_runs_wavelength
_bruker_diffrn_runs_voltage
_bruker_diffrn_runs_current
_bruker_diffrn_runs_temperature
Phi 40.0 53.8025 107.818 -164.0 -24.0 1.1 290 16.0 1.54184 50.0 1.1
193.14999999999998
Omega 40.0 53.8025 1.372 -119.99999999999999 65.5 1.1 102 16.0 1.54184 50.0 1.1
193.14999999999998
Phi 40.0 -24.0695 -46.032 0.0 44.5 1.1 327 2.0 1.54184 50.0 1.1
193.14999999999998
Omega 40.0 53.8025 1.372 80.0 65.5 1.1 102 16.0 1.54184 50.0 1.1
193.14999999999998
Phi 40.0 53.8025 11.517 -28.0 24.0 1.1 181 16.0 1.54184 50.0 1.1
193.14999999999998
Omega 40.0 46.3025 90.654 180.0 -44.5 1.1 75 9.9 1.54184 50.0 1.1
193.14999999999998
Omega 40.0 53.8025 1.372 -80.0 65.5 1.1 102 16.0 1.54184 50.0 1.1
193.14999999999998
Omega 40.0 53.8025 1.372 119.99999999999999 65.5 1.1 102 16.0 1.54184 50.0 1.1
193.14999999999998
Omega 40.0 53.8025 1.372 0.0 65.5 1.1 102 16.0 1.54184 50.0 1.1
193.14999999999998
Phi 40.0 -24.0695 -48.22739635508247 -77.649 24.0 1.1 170 2.0 1.54184 50.0 1.1
193.14999999999998
Omega 40.0 53.8025 1.372 -160.0 65.5 1.1 102 16.0 1.54184 50.0 1.1
193.14999999999998
Omega 40.0 46.3025 90.654 270.0 -44.5 1.1 75 9.9 1.54184 50.0 1.1
193.14999999999998
Omega 40.0 46.3025 90.654 90.0 -44.5 1.1 75 9.9 1.54184 50.0 1.1
193.14999999999998
Phi 40.0 53.8025 105.685 0.0 -44.5 1.1 327 16.0 1.54184 50.0 1.1
193.14999999999998

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 0.38157(2) 0.27720(2) 0.42485(3) 0.03087(6) Uani 1 1 d . . . . .
N1 N 0.31086(9) 0.2558(2) 0.39711(16) 0.0308(6) Uani 1 1 d . . . . .
N2 N 0.31286(10) 0.2581(3) 0.49174(16) 0.0359(8) Uani 1 1 d . . . . .
N3 N 0.250000 0.250000 0.38310(19) 0.0313(9) Uani 1 2 d S T P . .
N4 N 0.40311(9) 0.3895(3) 0.52326(16) 0.0418(8) Uani 1 1 d . . . . .
N5 N 0.41786(10) 0.2539(3) 0.55039(18) 0.0435(8) Uani 1 1 d D . . . .
N6 N 0.42496(10) 0.1330(3) 0.37953(18) 0.0427(8) Uani 1 1 d . . . . .
N7 N 0.38273(8) 0.0578(3) 0.41197(19) 0.0440(13) Uani 1 1 d D . . . .
C1 C 0.36007(11) 0.2787(3) 0.34245(18) 0.0328(8) Uani 1 1 d . . . . .
C2 C 0.37482(13) 0.2920(4) 0.2881(2) 0.0458(10) Uani 1 1 d . . . . .
H2 H 0.398380 0.300854 0.286155 0.055 Uiso 1 1 calc R U . . .
C3 C 0.35654(14) 0.2928(4) 0.2368(2) 0.0537(12) Uani 1 1 d . . . . .
H3 H 0.367644 0.303499 0.200875 0.064 Uiso 1 1 calc R U . . .
C4 C 0.32232(15) 0.2783(4) 0.2375(2) 0.0531(13) Uani 1 1 d . . . . .
H4 H 0.309962 0.277388 0.202179 0.064 Uiso 1 1 calc R U . . .
C5 C 0.30622(15) 0.2652(4) 0.2902(2) 0.0452(11) Uani 1 1 d . . . . .
H5 H 0.282675 0.255729 0.291754 0.054 Uiso 1 1 calc R U . . .
C6 C 0.32507(12) 0.2661(3) 0.3403(2) 0.0331(9) Uani 1 1 d . . . . .
C7 C 0.33251(11) 0.2599(3) 0.44419(18) 0.0330(8) Uani 1 1 d . . . . .
C8 C 0.27759(9) 0.2517(3) 0.41546(18) 0.0318(9) Uani 1 1 d . . . . .
C9 C 0.27886(10) 0.2530(3) 0.47700(17) 0.0355(8) Uani 1 1 d . . . . .
C10 C 0.250000 0.250000 0.5098(3) 0.0418(13) Uani 1 2 d S T P . .
H10 H 0.249999 0.249998 0.551168 0.050 Uiso 1 2 calc R U P . .
C11 C 0.3222(3) 0.284(2) 0.5491(18) 0.042(2) Uani 0.5 1 d D U P A 1
C12 C 0.32543(17) 0.373(3) 0.5685(8) 0.057(3) Uani 0.5 1 d D U P A 1
H12 H 0.322403 0.422114 0.541686 0.069 Uiso 0.5 1 calc R U P A 1
C13 C 0.33289(17) 0.3935(16) 0.6258(7) 0.063(3) Uani 0.5 1 d D U P A 1
H13 H 0.334962 0.455896 0.637520 0.076 Uiso 0.5 1 calc R U P A 1
C14 C 0.3374(2) 0.3248(12) 0.6662(9) 0.061(3) Uani 0.5 1 d D U P A 1
C15 C 0.3341(3) 0.2360(14) 0.6454(9) 0.071(3) Uani 0.5 1 d D U P A 1
H15 H 0.337200 0.187009 0.672240 0.085 Uiso 0.5 1 calc R U P A 1
C16 C 0.3266(3) 0.2131(17) 0.5883(9) 0.060(3) Uani 0.5 1 d D U P A 1
H16 H 0.324593 0.150754 0.576647 0.072 Uiso 0.5 1 calc R U P A 1
C17 C 0.3428(4) 0.3504(11) 0.7295(7) 0.072(3) Uani 0.5 1 d D U P A 1
C18 C 0.3104(4) 0.3823(17) 0.7565(8) 0.101(5) Uani 0.5 1 d D U P A 1
H18A H 0.315108 0.412208 0.793858 0.152 Uiso 0.5 1 calc R U P A 1
H18B H 0.295685 0.329348 0.762856 0.152 Uiso 0.5 1 calc R U P A 1
H18C H 0.299384 0.426157 0.730410 0.152 Uiso 0.5 1 calc R U P A 1
C19 C 0.3588(7) 0.2680(14) 0.7612(11) 0.108(6) Uani 0.5 1 d D U P A 1
H19A H 0.373896 0.290453 0.791754 0.163 Uiso 0.5 1 calc R U P A 1
H19B H 0.371556 0.230931 0.733335 0.163 Uiso 0.5 1 calc R U P A 1
H19C H 0.341177 0.230193 0.778803 0.163 Uiso 0.5 1 calc R U P A 1
C20 C 0.3672(5) 0.4322(15) 0.7344(9) 0.097(5) Uani 0.5 1 d D U P A 1
H20A H 0.374538 0.438830 0.774899 0.146 Uiso 0.5 1 calc R U P A 1
H20B H 0.355858 0.488654 0.721960 0.146 Uiso 0.5 1 calc R U P A 1
H20C H 0.386730 0.421231 0.709502 0.146 Uiso 0.5 1 calc R U P A 1
C11A C 0.3223(3) 0.283(2) 0.5501(18) 0.042(2) Uani 0.5 1 d D U P A 2
C12A C 0.3243(2) 0.376(2) 0.5590(8) 0.055(3) Uani 0.5 1 d D U P A 2
H12A H 0.320905 0.418396 0.527964 0.067 Uiso 0.5 1 calc R U P A 2
C13A C 0.3314(2) 0.4065(17) 0.6147(8) 0.063(3) Uani 0.5 1 d D U P A 2
H13A H 0.332473 0.470878 0.621511 0.075 Uiso 0.5 1 calc R U P A 2
C14A C 0.3371(2) 0.3479(13) 0.6611(9) 0.061(3) Uani 0.5 1 d D U P A 2
C15A C 0.3353(3) 0.2564(15) 0.6522(10) 0.072(3) Uani 0.5 1 d D U P A 2
H15A H 0.338854 0.213779 0.682827 0.086 Uiso 0.5 1 calc R U P A 2
C16A C 0.3278(3) 0.2276(18) 0.5963(10) 0.063(3) Uani 0.5 1 d D U P A 2
H16A H 0.326467 0.163178 0.589829 0.076 Uiso 0.5 1 calc R U P A 2
C17A C 0.3470(4) 0.3862(11) 0.7217(7) 0.073(3) Uani 0.5 1 d D U P A 2
C18A C 0.3172(4) 0.4399(14) 0.7440(8) 0.087(5) Uani 0.5 1 d D U P A 2
H18D H 0.319742 0.450645 0.785903 0.130 Uiso 0.5 1 calc R U P A 2
H18E H 0.296579 0.404891 0.736983 0.130 Uiso 0.5 1 calc R U P A 2
H18F H 0.315867 0.499051 0.723736 0.130 Uiso 0.5 1 calc R U P A 2
C19A C 0.3593(6) 0.3104(12) 0.7616(9) 0.087(4) Uani 0.5 1 d D U P A 2
H19D H 0.365467 0.336694 0.799416 0.131 Uiso 0.5 1 calc R U P A 2
H19E H 0.379016 0.280783 0.744251 0.131 Uiso 0.5 1 calc R U P A 2
H19F H 0.341568 0.264675 0.767022 0.131 Uiso 0.5 1 calc R U P A 2
C20A C 0.3761(5) 0.4554(15) 0.7162(9) 0.089(5) Uani 0.5 1 d D U P A 2
H20D H 0.382441 0.477335 0.754983 0.134 Uiso 0.5 1 calc R U P A 2
H20E H 0.368935 0.507670 0.692291 0.134 Uiso 0.5 1 calc R U P A 2
H20F H 0.395332 0.425309 0.697856 0.134 Uiso 0.5 1 calc R U P A 2
C21 C 0.37494(10) 0.4174(3) 0.43547(19) 0.0353(11) Uani 1 1 d . . . . .
C22 C 0.35866(12) 0.4810(3) 0.3999(2) 0.0426(9) Uani 1 1 d . . . . .
H22 H 0.350162 0.461214 0.363344 0.051 Uiso 1 1 calc R U . . .
C23 C 0.35441(13) 0.5734(3) 0.4162(3) 0.0492(13) Uani 1 1 d . . . . .
H23 H 0.342434 0.613374 0.390946 0.059 Uiso 1 1 calc R U . . .
C24 C 0.36711(14) 0.6080(3) 0.4677(2) 0.0488(11) Uani 1 1 d . . . . .
C25 C 0.38396(13) 0.5458(4) 0.5037(2) 0.0496(11) Uani 1 1 d . . . . .
H25 H 0.392939 0.565674 0.539812 0.060 Uiso 1 1 calc R U . . .
C26 C 0.38753(12) 0.4552(3) 0.4866(2) 0.0412(9) Uani 1 1 d . . . . .
C27 C 0.40207(11) 0.2997(3) 0.50638(19) 0.0371(8) Uani 1 1 d . . . . .
C28 C 0.41883(15) 0.4005(4) 0.5756(2) 0.0567(13) Uani 1 1 d . . . . .
H28 H 0.422489 0.456892 0.595511 0.068 Uiso 1 1 calc R U . . .
C29 C 0.42806(14) 0.3169(4) 0.5936(2) 0.0533(12) Uani 1 1 d . . . . .
H29 H 0.439376 0.302522 0.628801 0.064 Uiso 1 1 calc R U . . .
C30 C 0.4241(7) 0.1580(13) 0.5576(12) 0.048(3) Uani 0.5 1 d D U P B 1
C31 C 0.4110(5) 0.1157(15) 0.6066(10) 0.056(3) Uani 0.5 1 d D U P B 1
H31 H 0.398072 0.150372 0.633521 0.067 Uiso 0.5 1 calc R U P B 1
C32 C 0.4167(4) 0.0226(13) 0.6163(8) 0.070(2) Uani 0.5 1 d D U P B 1
C33 C 0.4358(4) -0.0242(13) 0.5750(7) 0.069(3) Uani 0.5 1 d D U P B 1
H33 H 0.440136 -0.087806 0.580697 0.082 Uiso 0.5 1 calc R U P B 1
C34 C 0.4488(5) 0.0182(14) 0.5261(8) 0.064(3) Uani 0.5 1 d D U P B 1
H34 H 0.461569 -0.016246 0.498859 0.076 Uiso 0.5 1 calc R U P B 1
C35 C 0.4432(7) 0.1113(15) 0.5170(11) 0.055(3) Uani 0.5 1 d D U P B 1
H35 H 0.452150 0.141901 0.483995 0.066 Uiso 0.5 1 calc R U P B 1
C30A C 0.4262(7) 0.1587(13) 0.5525(12) 0.049(3) Uani 0.5 1 d D U P B 2
C31A C 0.4171(5) 0.1079(14) 0.6011(11) 0.055(3) Uani 0.5 1 d D U P B 2
H31A H 0.403941 0.136554 0.630448 0.066 Uiso 0.5 1 calc R U P B 2
C32A C 0.4266(4) 0.0158(13) 0.6084(7) 0.067(2) Uani 0.5 1 d D U P B 2
C33A C 0.4461(4) -0.0218(13) 0.5629(7) 0.068(3) Uani 0.5 1 d D U P B 2
H33A H 0.453384 -0.083830 0.565573 0.081 Uiso 0.5 1 calc R U P B 2
C34A C 0.4549(5) 0.0301(14) 0.5143(8) 0.063(3) Uani 0.5 1 d D U P B 2
H34A H 0.467797 0.002435 0.484282 0.076 Uiso 0.5 1 calc R U P B 2
C35A C 0.4453(7) 0.1207(15) 0.5088(11) 0.055(3) Uani 0.5 1 d D U P B 2
H35A H 0.451695 0.155934 0.475809 0.066 Uiso 0.5 1 calc R U P B 2
C36 C 0.36155(16) 0.7082(4) 0.4871(3) 0.0621(15) Uani 1 1 d D . . . .
C37 C 0.3461(3) 0.7642(5) 0.4382(6) 0.134(6) Uani 1 1 d D . . . .
H37A H 0.339948 0.825200 0.452875 0.201 Uiso 1 1 calc R U . . .
H37B H 0.325944 0.732865 0.423859 0.201 Uiso 1 1 calc R U . . .
H37C H 0.362265 0.770601 0.406469 0.201 Uiso 1 1 calc R U . . .
C38 C 0.3953(3) 0.7535(6) 0.5011(6) 0.117(4) Uani 1 1 d D . . . .
H38A H 0.391503 0.815992 0.515590 0.175 Uiso 1 1 calc R U . . .
H38B H 0.409026 0.756146 0.465705 0.175 Uiso 1 1 calc R U . . .
H38C H 0.407022 0.717431 0.530791 0.175 Uiso 1 1 calc R U . . .
C39 C 0.3394(4) 0.7074(6) 0.5392(6) 0.146(6) Uani 1 1 d D . . . .
H39A H 0.337782 0.769689 0.555214 0.218 Uiso 1 1 calc R U . . .
H39B H 0.348758 0.666037 0.568680 0.218 Uiso 1 1 calc R U . . .
H39C H 0.316997 0.685947 0.528063 0.218 Uiso 1 1 calc R U . . .
C40 C 0.4034(4) -0.0346(11) 0.6685(8) 0.096(3) Uani 0.5 1 d D U P B 1
C41 C 0.3662(4) -0.0506(16) 0.6557(9) 0.108(4) Uani 0.5 1 d D U P B 1
H41A H 0.354034 -0.058046 0.692451 0.162 Uiso 0.5 1 calc R U P B 1
H41B H 0.363640 -0.106213 0.632109 0.162 Uiso 0.5 1 calc R U P B 1
H41C H 0.357164 0.002291 0.634480 0.162 Uiso 0.5 1 calc R U P B 1
C42 C 0.4155(8) 0.0283(16) 0.7178(8) 0.129(5) Uani 0.5 1 d D U P B 1
H42A H 0.396065 0.053600 0.738421 0.194 Uiso 0.5 1 calc R U P B 1
H42B H 0.428820 0.078706 0.701504 0.194 Uiso 0.5 1 calc R U P B 1
H42C H 0.429282 -0.007179 0.745011 0.194 Uiso 0.5 1 calc R U P B 1
C43 C 0.4233(5) -0.1269(11) 0.6707(10) 0.120(4) Uani 0.5 1 d D U P B 1
H43A H 0.415144 -0.164326 0.703229 0.181 Uiso 0.5 1 calc R U P B 1
H43B H 0.447241 -0.113975 0.676239 0.181 Uiso 0.5 1 calc R U P B 1
H43C H 0.420139 -0.160475 0.634180 0.181 Uiso 0.5 1 calc R U P B 1
C40A C 0.4136(4) -0.0293(11) 0.6666(8) 0.095(3) Uani 0.5 1 d D U P B 2
C41A C 0.3884(7) -0.1068(16) 0.6505(11) 0.140(5) Uani 0.5 1 d D U P B 2
H41D H 0.377721 -0.129988 0.686009 0.210 Uiso 0.5 1 calc R U P B 2
H41E H 0.400396 -0.157010 0.631176 0.210 Uiso 0.5 1 calc R U P B 2
H41F H 0.371253 -0.082205 0.624300 0.210 Uiso 0.5 1 calc R U P B 2
C42A C 0.3910(6) 0.0271(13) 0.7108(9) 0.110(4) Uani 0.5 1 d D U P B 2
H42D H 0.385224 -0.011937 0.744086 0.165 Uiso 0.5 1 calc R U P B 2
H42E H 0.370474 0.047101 0.691203 0.165 Uiso 0.5 1 calc R U P B 2
H42F H 0.403430 0.081107 0.724554 0.165 Uiso 0.5 1 calc R U P B 2
C43A C 0.4458(5) -0.0575(18) 0.6977(9) 0.137(5) Uani 0.5 1 d D U P B 2
H43D H 0.441439 -0.063684 0.739523 0.205 Uiso 0.5 1 calc R U P B 2
H43E H 0.463044 -0.010534 0.691458 0.205 Uiso 0.5 1 calc R U P B 2
H43F H 0.453645 -0.116484 0.682227 0.205 Uiso 0.5 1 calc R U P B 2
C50 C 0.39542(11) 0.1448(3) 0.40779(18) 0.0381(9) Uani 1 1 d . . . . .
C51 C 0.43091(14) 0.0420(3) 0.3664(3) 0.0555(12) Uani 1 1 d . . . . .
H51 H 0.449978 0.017340 0.347235 0.067 Uiso 1 1 calc R U . . .
C52 C 0.40411(14) -0.0049(4) 0.3865(3) 0.0566(13) Uani 1 1 d . . . . .
H52 H 0.400607 -0.069284 0.383545 0.068 Uiso 1 1 calc R U . . .
C44 C 0.42927(11) 0.2936(3) 0.38987(18) 0.0394(9) Uani 0.5 1 d D U P C 1
C45 C 0.4495(5) 0.3733(17) 0.3858(6) 0.045(3) Uani 0.5 1 d D U P C 1
H45 H 0.440686 0.430367 0.398765 0.055 Uiso 0.5 1 calc R U P C 1
C46 C 0.4828(5) 0.3710(14) 0.3628(6) 0.050(3) Uani 0.5 1 d D U P C 1
H46 H 0.495179 0.426680 0.361063 0.060 Uiso 0.5 1 calc R U P C 1
C47 C 0.4978(4) 0.2910(14) 0.3430(6) 0.047(3) Uani 0.5 1 d D U P C 1
C48 C 0.4793(6) 0.2107(19) 0.3458(9) 0.047(4) Uani 0.5 1 d D U P C 1
H48 H 0.488391 0.153956 0.332962 0.056 Uiso 0.5 1 calc R U P C 1
C49 C 0.4464(6) 0.2155(16) 0.3685(8) 0.043(4) Uani 0.5 1 d D U P C 1
C53 C 0.3501(5) 0.0369(14) 0.4320(11) 0.048(4) Uani 0.5 1 d D U P D 1
C54 C 0.3264(5) 0.0164(15) 0.3917(8) 0.054(4) Uani 0.5 1 d D U P D 1
H54 H 0.331353 0.021396 0.351356 0.065 Uiso 0.5 1 calc R U P D 1
C55 C 0.2949(5) -0.0120(13) 0.4099(7) 0.062(4) Uani 0.5 1 d D U P D 1
C56 C 0.2893(4) -0.0176(10) 0.4672(8) 0.060(3) Uani 0.5 1 d D U P D 1
H56 H 0.267695 -0.036379 0.479824 0.073 Uiso 0.5 1 calc R U P D 1
C57 C 0.3130(4) 0.0021(11) 0.5092(7) 0.064(3) Uani 0.5 1 d D U P D 1
H57 H 0.307850 -0.004178 0.549407 0.077 Uiso 0.5 1 calc R U P D 1
C58 C 0.3444(4) 0.0313(12) 0.4913(9) 0.057(4) Uani 0.5 1 d D U P D 1
H58 H 0.361285 0.046880 0.518603 0.069 Uiso 0.5 1 calc R U P D 1
C59 C 0.5312(4) 0.2947(11) 0.3113(7) 0.079(4) Uani 0.5 1 d D U P C 1
C60 C 0.5264(5) 0.3363(18) 0.2502(7) 0.118(6) Uani 0.5 1 d D U P C 1
H60A H 0.547384 0.365220 0.237602 0.177 Uiso 0.5 1 calc R U P C 1
H60B H 0.508589 0.382578 0.251466 0.177 Uiso 0.5 1 calc R U P C 1
H60C H 0.520275 0.287584 0.222797 0.177 Uiso 0.5 1 calc R U P C 1
C61 C 0.5540(3) 0.3560(13) 0.3470(8) 0.097(5) Uani 0.5 1 d D U P C 1
H61A H 0.573552 0.373479 0.323637 0.146 Uiso 0.5 1 calc R U P C 1
H61B H 0.561511 0.322698 0.381764 0.146 Uiso 0.5 1 calc R U P C 1
H61C H 0.541802 0.411370 0.358786 0.146 Uiso 0.5 1 calc R U P C 1
C62 C 0.5432(6) 0.1957(11) 0.3065(13) 0.120(7) Uani 0.5 1 d D U P C 1
H62A H 0.566714 0.194878 0.294397 0.181 Uiso 0.5 1 calc R U P C 1
H62B H 0.529549 0.163148 0.277580 0.181 Uiso 0.5 1 calc R U P C 1
H62C H 0.540924 0.165325 0.344340 0.181 Uiso 0.5 1 calc R U P C 1
C63 C 0.2671(4) -0.0371(10) 0.3655(7) 0.078(4) Uani 0.5 1 d D U P D 1
C64 C 0.2320(4) -0.012(2) 0.3886(11) 0.133(7) Uani 0.5 1 d D U P D 1
H64A H 0.215391 -0.020516 0.357599 0.199 Uiso 0.5 1 calc R U P D 1
H64B H 0.231852 0.052711 0.401004 0.199 Uiso 0.5 1 calc R U P D 1
H64C H 0.226383 -0.051265 0.421676 0.199 Uiso 0.5 1 calc R U P D 1
C65 C 0.2698(7) -0.1389(11) 0.3537(12) 0.136(8) Uani 0.5 1 d D U P D 1
H65A H 0.255340 -0.155157 0.320851 0.203 Uiso 0.5 1 calc R U P D 1
H65B H 0.262769 -0.173179 0.388322 0.203 Uiso 0.5 1 calc R U P D 1
H65C H 0.293100 -0.154416 0.344333 0.203 Uiso 0.5 1 calc R U P D 1
C66 C 0.2724(7) 0.0169(19) 0.3095(9) 0.129(8) Uani 0.5 1 d D U P D 1
H66A H 0.251456 0.018193 0.287197 0.194 Uiso 0.5 1 calc R U P D 1
H66B H 0.289963 -0.012573 0.286247 0.194 Uiso 0.5 1 calc R U P D 1
H66C H 0.279168 0.079966 0.318908 0.194 Uiso 0.5 1 calc R U P D 1
C44A C 0.42927(11) 0.2936(3) 0.38987(18) 0.0394(9) Uani 0.5 1 d D U P C 2
C45A C 0.4477(6) 0.3721(19) 0.3754(7) 0.050(3) Uani 0.5 1 d D U P C 2
H45A H 0.439148 0.430155 0.387074 0.060 Uiso 0.5 1 calc R U P C 2
C46A C 0.4780(5) 0.3702(15) 0.3446(6) 0.046(3) Uani 0.5 1 d D U P C 2
H46A H 0.489323 0.426012 0.335994 0.055 Uiso 0.5 1 calc R U P C 2
C47A C 0.4916(4) 0.2864(15) 0.3266(6) 0.047(3) Uani 0.5 1 d D U P C 2
C48A C 0.4738(5) 0.208(2) 0.3405(10) 0.046(4) Uani 0.5 1 d D U P C 2
H48A H 0.482464 0.149766 0.328973 0.055 Uiso 0.5 1 calc R U P C 2
C49A C 0.4433(6) 0.2104(17) 0.3710(8) 0.041(4) Uani 0.5 1 d D U P C 2
C53A C 0.3521(4) 0.0307(13) 0.4400(10) 0.044(4) Uani 0.5 1 d D U P D 2
C54A C 0.3231(5) 0.0192(12) 0.4078(8) 0.053(4) Uani 0.5 1 d D U P D 2
H54A H 0.323488 0.032168 0.367243 0.063 Uiso 0.5 1 calc R U P D 2
C55A C 0.2928(4) -0.0113(10) 0.4335(9) 0.060(3) Uani 0.5 1 d D U P D 2
C56A C 0.2942(4) -0.0289(9) 0.4931(8) 0.066(3) Uani 0.5 1 d D U P D 2
H56A H 0.274462 -0.049559 0.512223 0.079 Uiso 0.5 1 calc R U P D 2
C57A C 0.3232(4) -0.0174(9) 0.5256(8) 0.062(3) Uani 0.5 1 d D U P D 2
H57A H 0.322916 -0.030250 0.566143 0.075 Uiso 0.5 1 calc R U P D 2
C58A C 0.3526(4) 0.0125(11) 0.4996(9) 0.049(3) Uani 0.5 1 d D U P D 2
H58A H 0.372482 0.020383 0.521749 0.059 Uiso 0.5 1 calc R U P D 2
C59A C 0.5265(5) 0.2806(11) 0.3018(8) 0.088(5) Uani 0.5 1 d D U P C 2
C60A C 0.5412(5) 0.3763(11) 0.2923(11) 0.116(6) Uani 0.5 1 d D U P C 2
H60D H 0.564417 0.370730 0.278804 0.174 Uiso 0.5 1 calc R U P C 2
H60E H 0.540727 0.410498 0.329042 0.174 Uiso 0.5 1 calc R U P C 2
H60F H 0.527923 0.409010 0.263058 0.174 Uiso 0.5 1 calc R U P C 2
C61A C 0.5211(5) 0.2318(13) 0.2423(7) 0.097(5) Uani 0.5 1 d D U P C 2
H61D H 0.542665 0.209301 0.227570 0.146 Uiso 0.5 1 calc R U P C 2
H61E H 0.511535 0.275463 0.214360 0.146 Uiso 0.5 1 calc R U P C 2
H61F H 0.505729 0.179887 0.247335 0.146 Uiso 0.5 1 calc R U P C 2
C62A C 0.5502(5) 0.2198(13) 0.3372(9) 0.094(5) Uani 0.5 1 d D U P C 2
H62D H 0.572471 0.220171 0.319234 0.141 Uiso 0.5 1 calc R U P C 2
H62E H 0.541522 0.156835 0.338077 0.141 Uiso 0.5 1 calc R U P C 2
H62F H 0.551779 0.243591 0.377016 0.141 Uiso 0.5 1 calc R U P C 2
C63A C 0.2620(4) -0.0299(8) 0.3992(8) 0.086(4) Uani 0.5 1 d D U P D 2
C64A C 0.2316(3) 0.0102(10) 0.4326(11) 0.111(6) Uani 0.5 1 d D U P D 2
H64D H 0.212138 -0.030086 0.427272 0.167 Uiso 0.5 1 calc R U P D 2
H64E H 0.226412 0.071586 0.417617 0.167 Uiso 0.5 1 calc R U P D 2
H64F H 0.236991 0.014298 0.474156 0.167 Uiso 0.5 1 calc R U P D 2
C65A C 0.2562(4) -0.1341(8) 0.3931(11) 0.107(6) Uani 0.5 1 d D U P D 2
H65D H 0.236864 -0.145090 0.367764 0.161 Uiso 0.5 1 calc R U P D 2
H65E H 0.251941 -0.160777 0.431523 0.161 Uiso 0.5 1 calc R U P D 2
H65F H 0.276164 -0.162810 0.376036 0.161 Uiso 0.5 1 calc R U P D 2
C66A C 0.2625(5) 0.0134(13) 0.3382(8) 0.097(5) Uani 0.5 1 d D U P D 2
H66D H 0.240099 0.008954 0.320831 0.146 Uiso 0.5 1 calc R U P D 2
H66E H 0.278628 -0.019437 0.313613 0.146 Uiso 0.5 1 calc R U P D 2
H66F H 0.269016 0.078131 0.341117 0.146 Uiso 0.5 1 calc R U P D 2


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 C7 2.023(4) . ?
Ir1 C50 2.041(4) . ?
Ir1 C21 2.070(4) . ?
Ir1 C27 2.071(4) . ?
Ir1 C1 2.079(4) . ?
Ir1 C44A 2.080(4) . ?
Ir1 C44 2.080(4) . ?
N1 C7 1.386(5) . ?
N1 C8 1.394(5) . ?
N1 C6 1.431(6) . ?
N2 C7 1.345(6) . ?
N2 C9 1.400(6) . ?
N2 C11 1.42(4) . ?
N2 C11A 1.44(4) . ?
N3 C8 1.329(5) 6 ?
N3 C8 1.329(5) . ?
N4 C27 1.362(6) . ?
N4 C28 1.367(6) . ?
N4 C26 1.419(6) . ?
N5 C27 1.366(6) . ?
N5 C29 1.411(6) . ?
N5 C30A 1.425(19) . ?
N5 C30 1.426(19) . ?
N6 C50 1.357(6) . ?
N6 C49A 1.36(3) . ?
N6 C51 1.378(6) . ?
N6 C49 1.49(3) . ?
N7 C50 1.367(5) . ?
N7 C52 1.379(6) . ?
N7 C53 1.414(19) . ?
N7 C53A 1.438(18) . ?
C1 C2 1.394(6) . ?
C1 C6 1.409(7) . ?
C2 C3 1.386(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.375(7) . ?
C5 H5 0.9500 . ?
C8 C9 1.415(5) . ?
C9 C10 1.377(5) . ?
C10 H10 0.9500 . ?
C11 C16 1.377(14) . ?
C11 C12 1.383(14) . ?
C12 C13 1.383(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(13) . ?
C14 C17 1.52(2) . ?
C15 C16 1.386(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.506(12) . ?
C17 C20 1.542(13) . ?
C17 C19 1.542(12) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C11A C16A 1.348(19) . ?
C11A C12A 1.377(18) . ?
C12A C13A 1.385(17) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.384(17) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.348(18) . ?
C14A C17A 1.55(2) . ?
C15A C16A 1.384(18) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
C17A C18A 1.513(12) . ?
C17A C19A 1.518(12) . ?
C17A C20A 1.543(13) . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 0.9800 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21 C26 1.391(6) . ?
C21 C22 1.396(6) . ?
C22 C23 1.405(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.398(7) . ?
C24 C36 1.540(7) . ?
C25 C26 1.382(7) . ?
C25 H25 0.9500 . ?
C28 C29 1.336(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C35 1.38(2) . ?
C30 C31 1.387(19) . ?
C31 C32 1.392(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.397(19) . ?
C32 C40 1.551(19) . ?
C33 C34 1.382(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(18) . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C30A C35A 1.38(2) . ?
C30A C31A 1.387(19) . ?
C31A C32A 1.402(19) . ?
C31A H31A 0.9500 . ?
C32A C33A 1.414(18) . ?
C32A C40A 1.578(18) . ?
C33A C34A 1.394(17) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.378(19) . ?
C34A H34A 0.9500 . ?
C35A H35A 0.9500 . ?
C36 C39 1.489(10) . ?
C36 C37 1.519(10) . ?
C36 C38 1.534(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.532(13) . ?
C40 C42 1.534(13) . ?
C40 C43 1.562(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C40A C43A 1.527(13) . ?
C40A C41A 1.555(13) . ?
C40A C42A 1.587(13) . ?
C41A H41D 0.9800 . ?
C41A H41E 0.9800 . ?
C41A H41F 0.9800 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C51 C52 1.349(8) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C44 C49 1.41(2) . ?
C44 C45 1.42(2) . ?
C45 C46 1.429(19) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.38(2) . ?
C47 C59 1.519(13) . ?
C48 C49 1.41(2) . ?
C48 H48 0.9500 . ?
C53 C54 1.36(2) . ?
C53 C58 1.38(2) . ?
C54 C55 1.389(19) . ?
C54 H54 0.9500 . ?
C55 C56 1.338(19) . ?
C55 C63 1.55(2) . ?
C56 C57 1.379(18) . ?
C56 H56 0.9500 . ?
C57 C58 1.385(18) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C61 1.516(13) . ?
C59 C62 1.521(13) . ?
C59 C60 1.541(13) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C65 1.510(12) . ?
C63 C66 1.523(13) . ?
C63 C64 1.543(13) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C44A C45A 1.40(2) . ?
C44A C49A 1.40(2) . ?
C45A C46A 1.40(2) . ?
C45A H45A 0.9500 . ?
C46A C47A 1.397(19) . ?
C46A H46A 0.9500 . ?
C47A C48A 1.39(2) . ?
C47A C59A 1.51(2) . ?
C48A C49A 1.403(18) . ?
C48A H48A 0.9500 . ?
C53A C54A 1.383(19) . ?
C53A C58A 1.396(19) . ?
C54A C55A 1.414(19) . ?
C54A H54A 0.9500 . ?
C55A C56A 1.40(2) . ?
C55A C63A 1.48(2) . ?
C56A C57A 1.388(18) . ?
C56A H56A 0.9500 . ?
C57A C58A 1.385(17) . ?
C57A H57A 0.9500 . ?
C58A H58A 0.9500 . ?
C59A C60A 1.526(13) . ?
C59A C62A 1.528(14) . ?
C59A C61A 1.556(13) . ?
C60A H60D 0.9800 . ?
C60A H60E 0.9800 . ?
C60A H60F 0.9800 . ?
C61A H61D 0.9800 . ?
C61A H61E 0.9800 . ?
C61A H61F 0.9800 . ?
C62A H62D 0.9800 . ?
C62A H62E 0.9800 . ?
C62A H62F 0.9800 . ?
C63A C66A 1.538(13) . ?
C63A C65A 1.540(11) . ?
C63A C64A 1.551(12) . ?
C64A H64D 0.9800 . ?
C64A H64E 0.9800 . ?
C64A H64F 0.9800 . ?
C65A H65D 0.9800 . ?
C65A H65E 0.9800 . ?
C65A H65F 0.9800 . ?
C66A H66D 0.9800 . ?
C66A H66E 0.9800 . ?
C66A H66F 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
C7 Ir1 C50 100.77(17) . . ?
C7 Ir1 C21 88.45(16) . . ?
C50 Ir1 C21 170.46(16) . . ?
C7 Ir1 C27 101.72(17) . . ?
C50 Ir1 C27 102.49(17) . . ?
C21 Ir1 C27 77.75(17) . . ?
C7 Ir1 C1 78.59(17) . . ?
C50 Ir1 C1 86.93(15) . . ?
C21 Ir1 C1 92.55(16) . . ?
C27 Ir1 C1 170.26(16) . . ?
C7 Ir1 C44A 169.95(17) . . ?
C50 Ir1 C44A 77.65(17) . . ?
C21 Ir1 C44A 92.84(16) . . ?
C27 Ir1 C44A 88.29(17) . . ?
C1 Ir1 C44A 91.39(17) . . ?
C7 Ir1 C44 169.95(17) . . ?
C50 Ir1 C44 77.65(17) . . ?
C21 Ir1 C44 92.84(16) . . ?
C27 Ir1 C44 88.29(17) . . ?
C1 Ir1 C44 91.39(17) . . ?
C7 N1 C8 111.0(3) . . ?
C7 N1 C6 117.4(4) . . ?
C8 N1 C6 131.1(4) . . ?
C7 N2 C9 111.7(4) . . ?
C7 N2 C11 126.5(5) . . ?
C9 N2 C11 119.6(4) . . ?
C7 N2 C11A 126.8(6) . . ?
C9 N2 C11A 119.6(4) . . ?
C8 N3 C8 111.9(5) 6 . ?
C27 N4 C28 112.2(4) . . ?
C27 N4 C26 117.6(4) . . ?
C28 N4 C26 130.2(4) . . ?
C27 N5 C29 109.7(4) . . ?
C27 N5 C30A 127.4(12) . . ?
C29 N5 C30A 122.7(12) . . ?
C27 N5 C30 130.1(12) . . ?
C29 N5 C30 120.2(12) . . ?
C50 N6 C49A 115.6(8) . . ?
C50 N6 C51 112.1(4) . . ?
C49A N6 C51 132.3(9) . . ?
C50 N6 C49 118.4(9) . . ?
C51 N6 C49 129.4(9) . . ?
C50 N7 C52 110.7(4) . . ?
C50 N7 C53 124.3(9) . . ?
C52 N7 C53 124.5(10) . . ?
C50 N7 C53A 126.9(8) . . ?
C52 N7 C53A 122.4(8) . . ?
C2 C1 C6 113.9(4) . . ?
C2 C1 Ir1 130.0(4) . . ?
C6 C1 Ir1 116.0(3) . . ?
C3 C2 C1 122.8(5) . . ?
C3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
C4 C3 C2 120.6(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.3(5) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 118.5(5) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 124.9(5) . . ?
C5 C6 N1 123.1(5) . . ?
C1 C6 N1 112.0(4) . . ?
N2 C7 N1 105.7(4) . . ?
N2 C7 Ir1 138.2(3) . . ?
N1 C7 Ir1 115.9(3) . . ?
N3 C8 N1 128.3(4) . . ?
N3 C8 C9 126.1(4) . . ?
N1 C8 C9 105.5(3) . . ?
C10 C9 N2 132.8(4) . . ?
C10 C9 C8 121.1(4) . . ?
N2 C9 C8 106.1(3) . . ?
C9 C10 C9 113.6(5) 6 . ?
C9 C10 H10 123.2 6 . ?
C9 C10 H10 123.2 . . ?
C16 C11 C12 119(4) . . ?
C16 C11 N2 117(3) . . ?
C12 C11 N2 125(2) . . ?
C13 C12 C11 122(3) . . ?
C13 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
C14 C13 C12 121(2) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 115.7(19) . . ?
C13 C14 C17 119.1(14) . . ?
C15 C14 C17 125.1(15) . . ?
C14 C15 C16 124.8(19) . . ?
C14 C15 H15 117.6 . . ?
C16 C15 H15 117.6 . . ?
C11 C16 C15 118(3) . . ?
C11 C16 H16 121.0 . . ?
C15 C16 H16 121.0 . . ?
C18 C17 C14 110.4(12) . . ?
C18 C17 C20 105.9(13) . . ?
C14 C17 C20 110.5(13) . . ?
C18 C17 C19 113.6(14) . . ?
C14 C17 C19 108.7(13) . . ?
C20 C17 C19 107.7(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16A C11A C12A 118(4) . . ?
C16A C11A N2 129(3) . . ?
C12A C11A N2 114(2) . . ?
C11A C12A C13A 118(3) . . ?
C11A C12A H12A 121.2 . . ?
C13A C12A H12A 121.2 . . ?
C14A C13A C12A 123(2) . . ?
C14A C13A H13A 118.3 . . ?
C12A C13A H13A 118.3 . . ?
C15A C14A C13A 119(2) . . ?
C15A C14A C17A 120.4(16) . . ?
C13A C14A C17A 120.8(15) . . ?
C14A C15A C16A 116.9(19) . . ?
C14A C15A H15A 121.5 . . ?
C16A C15A H15A 121.5 . . ?
C11A C16A C15A 126(3) . . ?
C11A C16A H16A 117.1 . . ?
C15A C16A H16A 117.1 . . ?
C18A C17A C19A 115.2(13) . . ?
C18A C17A C20A 106.4(12) . . ?
C19A C17A C20A 106.2(12) . . ?
C18A C17A C14A 107.0(11) . . ?
C19A C17A C14A 111.4(12) . . ?
C20A C17A C14A 110.6(13) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C17A C20A H20D 109.5 . . ?
C17A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C17A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C26 C21 C22 113.6(4) . . ?
C26 C21 Ir1 116.3(3) . . ?
C22 C21 Ir1 130.1(3) . . ?
C21 C22 C23 122.3(4) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 122.1(5) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C23 C24 C25 116.5(4) . . ?
C23 C24 C36 122.7(4) . . ?
C25 C24 C36 120.7(5) . . ?
C26 C25 C24 119.9(5) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 125.5(4) . . ?
C25 C26 N4 121.2(4) . . ?
C21 C26 N4 113.2(4) . . ?
N4 C27 N5 104.1(4) . . ?
N4 C27 Ir1 114.9(3) . . ?
N5 C27 Ir1 140.8(3) . . ?
C29 C28 N4 106.9(5) . . ?
C29 C28 H28 126.5 . . ?
N4 C28 H28 126.5 . . ?
C28 C29 N5 107.1(4) . . ?
C28 C29 H29 126.4 . . ?
N5 C29 H29 126.4 . . ?
C35 C30 C31 122.5(17) . . ?
C35 C30 N5 120.0(19) . . ?
C31 C30 N5 117.5(19) . . ?
C30 C31 C32 120.1(17) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C31 C32 C33 117.0(15) . . ?
C31 C32 C40 126.2(15) . . ?
C33 C32 C40 116.8(14) . . ?
C34 C33 C32 122.7(15) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C33 C34 C35 119.8(17) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C30 C35 C34 117.9(17) . . ?
C30 C35 H35 121.1 . . ?
C34 C35 H35 121.1 . . ?
C35A C30A C31A 121.3(17) . . ?
C35A C30A N5 119.6(19) . . ?
C31A C30A N5 118.9(19) . . ?
C30A C31A C32A 122.2(16) . . ?
C30A C31A H31A 118.9 . . ?
C32A C31A H31A 118.9 . . ?
C31A C32A C33A 115.5(15) . . ?
C31A C32A C40A 114.2(15) . . ?
C33A C32A C40A 130.3(15) . . ?
C34A C33A C32A 121.4(15) . . ?
C34A C33A H33A 119.3 . . ?
C32A C33A H33A 119.3 . . ?
C35A C34A C33A 121.4(17) . . ?
C35A C34A H34A 119.3 . . ?
C33A C34A H34A 119.3 . . ?
C30A C35A C34A 118.1(17) . . ?
C30A C35A H35A 121.0 . . ?
C34A C35A H35A 121.0 . . ?
C39 C36 C37 110.9(9) . . ?
C39 C36 C38 110.9(9) . . ?
C37 C36 C38 106.3(8) . . ?
C39 C36 C24 108.1(5) . . ?
C37 C36 C24 110.6(5) . . ?
C38 C36 C24 109.9(6) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C42 122.4(19) . . ?
C41 C40 C32 105.3(13) . . ?
C42 C40 C32 98.3(15) . . ?
C41 C40 C43 111.6(15) . . ?
C42 C40 C43 109.2(16) . . ?
C32 C40 C43 108.3(14) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C40 C43 H43A 109.5 . . ?
C40 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C40 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C43A C40A C41A 117.4(16) . . ?
C43A C40A C32A 103.5(13) . . ?
C41A C40A C32A 108.1(15) . . ?
C43A C40A C42A 108.5(14) . . ?
C41A C40A C42A 99.2(13) . . ?
C32A C40A C42A 121.0(14) . . ?
C40A C41A H41D 109.5 . . ?
C40A C41A H41E 109.5 . . ?
H41D C41A H41E 109.5 . . ?
C40A C41A H41F 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C40A C42A H42D 109.5 . . ?
C40A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C40A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40A C43A H43D 109.5 . . ?
C40A C43A H43E 109.5 . . ?
H43D C43A H43E 109.5 . . ?
C40A C43A H43F 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
N6 C50 N7 103.8(4) . . ?
N6 C50 Ir1 116.5(3) . . ?
N7 C50 Ir1 139.5(3) . . ?
C52 C51 N6 105.9(4) . . ?
C52 C51 H51 127.0 . . ?
N6 C51 H51 127.0 . . ?
C51 C52 N7 107.5(4) . . ?
C51 C52 H52 126.2 . . ?
N7 C52 H52 126.2 . . ?
C49 C44 C45 111.1(16) . . ?
C49 C44 Ir1 119.0(12) . . ?
C45 C44 Ir1 129.9(11) . . ?
C44 C45 C46 122(2) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C47 C46 C45 122.9(18) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C48 C47 C46 117.5(17) . . ?
C48 C47 C59 121.5(17) . . ?
C46 C47 C59 120.5(15) . . ?
C47 C48 C49 118(2) . . ?
C47 C48 H48 120.9 . . ?
C49 C48 H48 120.9 . . ?
C48 C49 C44 128(2) . . ?
C48 C49 N6 123.7(17) . . ?
C44 C49 N6 108.1(17) . . ?
C54 C53 C58 123.0(16) . . ?
C54 C53 N7 117.8(18) . . ?
C58 C53 N7 119.1(17) . . ?
C53 C54 C55 119.3(16) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 117.8(15) . . ?
C56 C55 C63 121.0(15) . . ?
C54 C55 C63 121.2(14) . . ?
C55 C56 C57 124.2(14) . . ?
C55 C56 H56 117.9 . . ?
C57 C56 H56 117.9 . . ?
C56 C57 C58 118.3(14) . . ?
C56 C57 H57 120.9 . . ?
C58 C57 H57 120.9 . . ?
C53 C58 C57 117.5(14) . . ?
C53 C58 H58 121.3 . . ?
C57 C58 H58 121.3 . . ?
C61 C59 C47 106.8(12) . . ?
C61 C59 C62 114.1(14) . . ?
C47 C59 C62 106.1(14) . . ?
C61 C59 C60 109.7(14) . . ?
C47 C59 C60 110.0(13) . . ?
C62 C59 C60 110.1(15) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C65 C63 C66 110.1(15) . . ?
C65 C63 C64 111.1(14) . . ?
C66 C63 C64 107.0(14) . . ?
C65 C63 C55 107.3(13) . . ?
C66 C63 C55 109.7(13) . . ?
C64 C63 C55 111.6(14) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C45A C44A C49A 114.9(18) . . ?
C45A C44A Ir1 131.8(13) . . ?
C49A C44A Ir1 112.7(12) . . ?
C44A C45A C46A 124(2) . . ?
C44A C45A H45A 118.0 . . ?
C46A C45A H45A 118.0 . . ?
C47A C46A C45A 120.2(19) . . ?
C47A C46A H46A 119.9 . . ?
C45A C46A H46A 119.9 . . ?
C48A C47A C46A 116.8(17) . . ?
C48A C47A C59A 121.1(17) . . ?
C46A C47A C59A 121.4(16) . . ?
C47A C48A C49A 123(2) . . ?
C47A C48A H48A 118.7 . . ?
C49A C48A H48A 118.7 . . ?
N6 C49A C44A 117.1(17) . . ?
N6 C49A C48A 121.1(18) . . ?
C44A C49A C48A 122(2) . . ?
C54A C53A C58A 121.0(15) . . ?
C54A C53A N7 120.3(16) . . ?
C58A C53A N7 118.6(16) . . ?
C53A C54A C55A 121.8(15) . . ?
C53A C54A H54A 119.1 . . ?
C55A C54A H54A 119.1 . . ?
C56A C55A C54A 115.8(14) . . ?
C56A C55A C63A 121.3(16) . . ?
C54A C55A C63A 122.8(17) . . ?
C57A C56A C55A 122.6(14) . . ?
C57A C56A H56A 118.7 . . ?
C55A C56A H56A 118.7 . . ?
C58A C57A C56A 120.8(15) . . ?
C58A C57A H57A 119.6 . . ?
C56A C57A H57A 119.6 . . ?
C57A C58A C53A 118.0(14) . . ?
C57A C58A H58A 121.0 . . ?
C53A C58A H58A 121.0 . . ?
C47A C59A C60A 111.0(16) . . ?
C47A C59A C62A 113.7(15) . . ?
C60A C59A C62A 111.4(16) . . ?
C47A C59A C61A 103.3(14) . . ?
C60A C59A C61A 110.1(15) . . ?
C62A C59A C61A 106.9(14) . . ?
C59A C60A H60D 109.5 . . ?
C59A C60A H60E 109.5 . . ?
H60D C60A H60E 109.5 . . ?
C59A C60A H60F 109.5 . . ?
H60D C60A H60F 109.5 . . ?
H60E C60A H60F 109.5 . . ?
C59A C61A H61D 109.5 . . ?
C59A C61A H61E 109.5 . . ?
H61D C61A H61E 109.5 . . ?
C59A C61A H61F 109.5 . . ?
H61D C61A H61F 109.5 . . ?
H61E C61A H61F 109.5 . . ?
C59A C62A H62D 109.5 . . ?
C59A C62A H62E 109.5 . . ?
H62D C62A H62E 109.5 . . ?
C59A C62A H62F 109.5 . . ?
H62D C62A H62F 109.5 . . ?
H62E C62A H62F 109.5 . . ?
C55A C63A C66A 113.5(13) . . ?
C55A C63A C65A 110.7(12) . . ?
C66A C63A C65A 108.7(13) . . ?
C55A C63A C64A 108.5(13) . . ?
C66A C63A C64A 107.9(12) . . ?
C65A C63A C64A 107.3(11) . . ?
C63A C64A H64D 109.5 . . ?
C63A C64A H64E 109.5 . . ?
H64D C64A H64E 109.5 . . ?
C63A C64A H64F 109.5 . . ?
H64D C64A H64F 109.5 . . ?
H64E C64A H64F 109.5 . . ?
C63A C65A H65D 109.5 . . ?
C63A C65A H65E 109.5 . . ?
H65D C65A H65E 109.5 . . ?
C63A C65A H65F 109.5 . . ?
H65D C65A H65F 109.5 . . ?
H65E C65A H65F 109.5 . . ?
C63A C66A H66D 109.5 . . ?
C63A C66A H66E 109.5 . . ?
H66D C66A H66E 109.5 . . ?
C63A C66A H66F 109.5 . . ?
H66D C66A H66F 109.5 . . ?
H66E C66A H66F 109.5 . . ?


_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.709 0.069 401.3 26.7 '0.5 CH2Cl2'
2 0.000 -0.415 0.569 401.3 26.7 '0.5 CH2Cl2'
3 0.250 -0.722 0.140 307.5 0.0 ?
4 0.250 0.095 0.640 307.5 0.0 ?
5 0.500 -0.816 0.069 401.3 26.7 '0.5 CH2Cl2'
6 0.500 0.426 0.569 401.3 26.7 '0.5 CH2Cl2'
7 0.750 -0.789 0.140 307.5 0.0 ?
8 0.750 -0.262 0.640 307.5 0.0 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 108 electrons were 
found in a volume of 2836Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.5[CH2Cl2] per Formula Unit 
which account for 84 electrons 
per unit cell.
;
