# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ea02709a
_database_code_depnum_ccdc_archive 'CCDC 1504023'
_audit_update_record             
;
2016-09-12 deposited with the CCDC.
2016-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H35 B Cl2 Ir N7 O'
_chemical_formula_sum            'C32 H35 B Cl2 Ir N7 O'
_chemical_formula_weight         807.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.6084(4)
_cell_length_b                   14.7870(4)
_cell_length_c                   16.1275(4)
_cell_angle_alpha                87.0120(10)
_cell_angle_beta                 85.0970(10)
_cell_angle_gamma                89.1360(10)
_cell_volume                     3228.84(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9706
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.21

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.661
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    4.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3063
_exptl_absorpt_correction_T_max  0.5448
_exptl_absorpt_process_details   
;
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            76155
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.27
_diffrn_reflns_theta_max         30.59
_reflns_number_total             19673
_reflns_number_gt                14099
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0290P)²+2.3828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         19673
_refine_ls_number_parameters     807
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0744
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.660558(9) 0.247600(8) 0.780671(8) 0.02184(3) Uani 1 1 d . . .
Cl1 Cl 0.61804(9) 0.32803(9) 1.12991(6) 0.0553(3) Uani 1 1 d . . .
Cl2 Cl 0.44135(11) 0.63297(9) 0.59637(9) 0.0662(4) Uani 1 1 d . . .
O1 O 0.79499(17) 0.18739(16) 0.77076(15) 0.0270(5) Uani 1 1 d . . .
N1 N 0.5205(2) 0.3075(2) 0.79411(17) 0.0263(6) Uani 1 1 d . . .
N2 N 0.4506(2) 0.26916(19) 0.75135(18) 0.0264(6) Uani 1 1 d . . .
N3 N 0.6360(2) 0.19910(19) 0.65894(17) 0.0250(6) Uani 1 1 d . . .
N4 N 0.5427(2) 0.1701(2) 0.64892(17) 0.0278(6) Uani 1 1 d . . .
N5 N 0.5930(2) 0.13104(19) 0.82640(17) 0.0247(6) Uani 1 1 d . . .
N6 N 0.5035(2) 0.1133(2) 0.79660(18) 0.0270(6) Uani 1 1 d . . .
N7 N 0.7280(2) 0.36375(19) 0.72675(17) 0.0253(6) Uani 1 1 d . . .
C1 C 0.4823(3) 0.3858(3) 0.8220(2) 0.0302(8) Uani 1 1 d . . .
C2 C 0.3894(3) 0.3987(3) 0.7935(2) 0.0360(9) Uani 1 1 d . . .
H2 H 0.3463 0.4488 0.8034 0.043 Uiso 1 1 calc R . .
C3 C 0.3715(3) 0.3258(3) 0.7484(2) 0.0332(8) Uani 1 1 d . . .
C4 C 0.5314(3) 0.4465(3) 0.8759(2) 0.0374(9) Uani 1 1 d . . .
H4A H 0.5051 0.4354 0.9340 0.056 Uiso 1 1 calc R . .
H4B H 0.5189 0.5097 0.8583 0.056 Uiso 1 1 calc R . .
H4C H 0.6026 0.4344 0.8711 0.056 Uiso 1 1 calc R . .
C5 C 0.2864(3) 0.3065(3) 0.6986(3) 0.0447(10) Uani 1 1 d . . .
H5A H 0.3099 0.3044 0.6396 0.067 Uiso 1 1 calc R . .
H5B H 0.2364 0.3545 0.7056 0.067 Uiso 1 1 calc R . .
H5C H 0.2575 0.2481 0.7182 0.067 Uiso 1 1 calc R . .
C6 C 0.6898(3) 0.1911(2) 0.5867(2) 0.0295(8) Uani 1 1 d . . .
C7 C 0.6305(3) 0.1572(3) 0.5292(2) 0.0382(9) Uani 1 1 d . . .
H7 H 0.6503 0.1449 0.4729 0.046 Uiso 1 1 calc R . .
C8 C 0.5381(3) 0.1450(3) 0.5697(2) 0.0360(9) Uani 1 1 d . . .
C9 C 0.7954(3) 0.2176(3) 0.5740(2) 0.0391(9) Uani 1 1 d . . .
H9A H 0.8000 0.2838 0.5696 0.059 Uiso 1 1 calc R . .
H9B H 0.8255 0.1925 0.5227 0.059 Uiso 1 1 calc R . .
H9C H 0.8302 0.1938 0.6214 0.059 Uiso 1 1 calc R . .
C10 C 0.4460(4) 0.1134(4) 0.5383(3) 0.0614(14) Uani 1 1 d . . .
H10A H 0.4223 0.0596 0.5716 0.092 Uiso 1 1 calc R . .
H10B H 0.4590 0.0983 0.4799 0.092 Uiso 1 1 calc R . .
H10C H 0.3957 0.1615 0.5425 0.092 Uiso 1 1 calc R . .
C11 C 0.6105(3) 0.0653(2) 0.8839(2) 0.0295(8) Uani 1 1 d . . .
C12 C 0.5318(3) 0.0054(3) 0.8909(2) 0.0340(8) Uani 1 1 d . . .
H12 H 0.5249 -0.0473 0.9272 0.041 Uiso 1 1 calc R . .
C13 C 0.4666(3) 0.0363(2) 0.8361(2) 0.0317(8) Uani 1 1 d . . .
C14 C 0.7019(3) 0.0582(3) 0.9289(3) 0.0382(9) Uani 1 1 d . . .
H14A H 0.7581 0.0803 0.8917 0.057 Uiso 1 1 calc R . .
H14B H 0.7136 -0.0052 0.9465 0.057 Uiso 1 1 calc R . .
H14C H 0.6939 0.0948 0.9780 0.057 Uiso 1 1 calc R . .
C15 C 0.3701(3) -0.0023(3) 0.8192(3) 0.0440(10) Uani 1 1 d . . .
H15A H 0.3164 0.0383 0.8387 0.066 Uiso 1 1 calc R . .
H15B H 0.3618 -0.0618 0.8485 0.066 Uiso 1 1 calc R . .
H15C H 0.3686 -0.0088 0.7591 0.066 Uiso 1 1 calc R . .
C16 C 0.8577(3) 0.2390(2) 0.8134(2) 0.0305(8) Uani 1 1 d . . .
H16 H 0.9160 0.2005 0.8265 0.037 Uiso 1 1 calc R . .
C17 C 0.8940(3) 0.3206(3) 0.7601(2) 0.0304(8) Uani 1 1 d . . .
C18 C 0.8222(3) 0.3813(2) 0.7206(2) 0.0284(8) Uani 1 1 d . . .
C19 C 0.8042(3) 0.2670(2) 0.8954(2) 0.0296(8) Uani 1 1 d . . .
C20 C 0.7019(3) 0.2743(2) 0.8936(2) 0.0247(7) Uani 1 1 d . . .
C21 C 0.6451(3) 0.2905(3) 0.9671(2) 0.0306(8) Uani 1 1 d . . .
H21 H 0.5752 0.2934 0.9681 0.037 Uiso 1 1 calc R . .
C22 C 0.6914(3) 0.3026(3) 1.0395(2) 0.0363(9) Uani 1 1 d . . .
C23 C 0.7927(3) 0.2958(3) 1.0413(2) 0.0373(9) Uani 1 1 d . . .
H23 H 0.8231 0.3040 1.0912 0.045 Uiso 1 1 calc R . .
C24 C 0.8486(3) 0.2766(3) 0.9687(2) 0.0353(9) Uani 1 1 d . . .
H24 H 0.9181 0.2700 0.9689 0.042 Uiso 1 1 calc R . .
C25 C 0.9904(3) 0.3355(3) 0.7485(3) 0.0462(11) Uani 1 1 d . . .
H25A H 1.0143 0.3860 0.7143 0.055 Uiso 1 1 calc R . .
H25B H 1.0353 0.2957 0.7744 0.055 Uiso 1 1 calc R . .
C26 C 0.8643(3) 0.4619(3) 0.6700(2) 0.0383(9) Uani 1 1 d . . .
H26A H 0.8146 0.4878 0.6348 0.058 Uiso 1 1 calc R . .
H26B H 0.9224 0.4431 0.6348 0.058 Uiso 1 1 calc R . .
H26C H 0.8833 0.5075 0.7074 0.058 Uiso 1 1 calc R . .
C27 C 0.6616(3) 0.4306(2) 0.6904(2) 0.0293(8) Uani 1 1 d . . .
C28 C 0.5996(3) 0.4067(2) 0.6321(2) 0.0306(8) Uani 1 1 d . . .
H28 H 0.6035 0.3474 0.6120 0.037 Uiso 1 1 calc R . .
C29 C 0.5316(3) 0.4682(3) 0.6026(2) 0.0373(9) Uani 1 1 d . . .
H29 H 0.4883 0.4513 0.5630 0.045 Uiso 1 1 calc R . .
C30 C 0.5276(3) 0.5547(3) 0.6314(3) 0.0417(10) Uani 1 1 d . . .
C31 C 0.5915(3) 0.5804(3) 0.6875(3) 0.0408(10) Uani 1 1 d . . .
H31 H 0.5897 0.6407 0.7054 0.049 Uiso 1 1 calc R . .
C32 C 0.6577(3) 0.5185(2) 0.7174(2) 0.0332(8) Uani 1 1 d . . .
H32 H 0.7012 0.5358 0.7567 0.040 Uiso 1 1 calc R . .
B1 B 0.4655(3) 0.1718(3) 0.7236(3) 0.0294(9) Uani 1 1 d . . .
H1 H 0.4017 0.1475 0.7083 0.035 Uiso 1 1 calc R . .
Ir2 Ir 0.125742(9) 0.249427(9) 0.218193(8) 0.02256(3) Uani 1 1 d . . .
Cl3 Cl 0.16277(9) 0.17367(9) -0.13095(6) 0.0544(3) Uani 1 1 d . . .
Cl4 Cl -0.15329(11) -0.10776(9) 0.41314(9) 0.0736(4) Uani 1 1 d . . .
O2 O 0.25874(17) 0.30253(16) 0.23105(15) 0.0289(5) Uani 1 1 d . . .
N8 N -0.0102(2) 0.19557(19) 0.20128(18) 0.0264(6) Uani 1 1 d . . .
N9 N -0.0902(2) 0.23874(19) 0.24001(17) 0.0259(6) Uani 1 1 d . . .
N10 N 0.0699(2) 0.30739(19) 0.33517(17) 0.0257(6) Uani 1 1 d . . .
N11 N -0.0229(2) 0.3439(2) 0.33818(18) 0.0285(6) Uani 1 1 d . . .
N12 N 0.0745(2) 0.36694(19) 0.16456(17) 0.0268(6) Uani 1 1 d . . .
N13 N -0.0221(2) 0.3901(2) 0.18736(18) 0.0277(6) Uani 1 1 d . . .
N14 N 0.1755(2) 0.13346(19) 0.28042(17) 0.0264(6) Uani 1 1 d . . .
C33 C -0.0425(3) 0.1159(2) 0.1771(2) 0.0301(8) Uani 1 1 d . . .
C34 C -0.1421(3) 0.1075(3) 0.2049(2) 0.0377(9) Uani 1 1 d . . .
H34 H -0.1832 0.0577 0.1973 0.045 Uiso 1 1 calc R . .
C35 C -0.1695(3) 0.1847(3) 0.2453(2) 0.0319(8) Uani 1 1 d . . .
C36 C 0.0171(3) 0.0512(3) 0.1264(2) 0.0391(9) Uani 1 1 d . . .
H36A H 0.0034 0.0604 0.0679 0.059 Uiso 1 1 calc R . .
H36B H 0.0001 -0.0109 0.1462 0.059 Uiso 1 1 calc R . .
H36C H 0.0873 0.0611 0.1316 0.059 Uiso 1 1 calc R . .
C37 C -0.2642(3) 0.2093(3) 0.2920(3) 0.0460(11) Uani 1 1 d . . .
H37A H -0.2533 0.2168 0.3505 0.069 Uiso 1 1 calc R . .
H37B H -0.3122 0.1612 0.2885 0.069 Uiso 1 1 calc R . .
H37C H -0.2896 0.2662 0.2677 0.069 Uiso 1 1 calc R . .
C38 C 0.1051(3) 0.3212(2) 0.4087(2) 0.0307(8) Uani 1 1 d . . .
C39 C 0.0337(3) 0.3658(3) 0.4588(2) 0.0355(9) Uani 1 1 d . . .
H39 H 0.0388 0.3827 0.5143 0.043 Uiso 1 1 calc R . .
C40 C -0.0460(3) 0.3806(2) 0.4123(2) 0.0327(8) Uani 1 1 d . . .
C41 C 0.2056(3) 0.2910(3) 0.4277(2) 0.0396(9) Uani 1 1 d . . .
H41A H 0.2046 0.2265 0.4452 0.059 Uiso 1 1 calc R . .
H41B H 0.2271 0.3261 0.4727 0.059 Uiso 1 1 calc R . .
H41C H 0.2514 0.3005 0.3779 0.059 Uiso 1 1 calc R . .
C42 C -0.1426(3) 0.4290(3) 0.4317(3) 0.0468(11) Uani 1 1 d . . .
H42A H -0.1479 0.4813 0.3923 0.070 Uiso 1 1 calc R . .
H42B H -0.1457 0.4497 0.4886 0.070 Uiso 1 1 calc R . .
H42C H -0.1970 0.3875 0.4268 0.070 Uiso 1 1 calc R . .
C43 C 0.1115(3) 0.4319(3) 0.1098(2) 0.0314(8) Uani 1 1 d . . .
C44 C 0.0384(3) 0.4960(3) 0.0971(2) 0.0362(9) Uani 1 1 d . . .
H44 H 0.0445 0.5490 0.0613 0.043 Uiso 1 1 calc R . .
C45 C -0.0444(3) 0.4687(2) 0.1459(2) 0.0331(8) Uani 1 1 d . . .
C46 C 0.2155(3) 0.4317(3) 0.0708(2) 0.0401(10) Uani 1 1 d . . .
H46A H 0.2602 0.4110 0.1126 0.060 Uiso 1 1 calc R . .
H46B H 0.2333 0.4931 0.0496 0.060 Uiso 1 1 calc R . .
H46C H 0.2211 0.3908 0.0247 0.060 Uiso 1 1 calc R . .
C47 C -0.1436(3) 0.5123(3) 0.1550(3) 0.0451(10) Uani 1 1 d . . .
H47A H -0.1906 0.4764 0.1281 0.068 Uiso 1 1 calc R . .
H47B H -0.1404 0.5735 0.1286 0.068 Uiso 1 1 calc R . .
H47C H -0.1652 0.5158 0.2143 0.068 Uiso 1 1 calc R . .
C48 C 0.3292(3) 0.2454(2) 0.1928(2) 0.0315(8) Uani 1 1 d . . .
H48 H 0.3917 0.2802 0.1810 0.038 Uiso 1 1 calc R . .
C49 C 0.3502(3) 0.1648(3) 0.2497(2) 0.0315(8) Uani 1 1 d . . .
C50 C 0.2669(3) 0.1115(2) 0.2908(2) 0.0300(8) Uani 1 1 d . . .
C51 C 0.4427(3) 0.1450(3) 0.2651(3) 0.0477(11) Uani 1 1 d . . .
H51A H 0.4562 0.0960 0.3030 0.057 Uiso 1 1 calc R . .
H51B H 0.4954 0.1799 0.2382 0.057 Uiso 1 1 calc R . .
C52 C 0.2928(3) 0.0333(3) 0.3487(3) 0.0458(11) Uani 1 1 d . . .
H52A H 0.2342 0.0153 0.3850 0.069 Uiso 1 1 calc R . .
H52B H 0.3447 0.0516 0.3828 0.069 Uiso 1 1 calc R . .
H52C H 0.3165 -0.0179 0.3160 0.069 Uiso 1 1 calc R . .
C53 C 0.0988(3) 0.0726(2) 0.3179(2) 0.0288(8) Uani 1 1 d . . .
C54 C 0.0271(3) 0.1026(3) 0.3764(2) 0.0327(8) Uani 1 1 d . . .
H54 H 0.0308 0.1620 0.3956 0.039 Uiso 1 1 calc R . .
C55 C -0.0503(3) 0.0466(3) 0.4072(2) 0.0408(10) Uani 1 1 d . . .
H55 H -0.0997 0.0670 0.4474 0.049 Uiso 1 1 calc R . .
C56 C -0.0537(3) -0.0387(3) 0.3783(3) 0.0422(10) Uani 1 1 d . . .
C57 C 0.0189(3) -0.0715(3) 0.3235(3) 0.0418(10) Uani 1 1 d . . .
H57 H 0.0168 -0.1321 0.3069 0.050 Uiso 1 1 calc R . .
C58 C 0.0955(3) -0.0153(3) 0.2926(2) 0.0357(9) Uani 1 1 d . . .
H58 H 0.1458 -0.0371 0.2540 0.043 Uiso 1 1 calc R . .
C59 C 0.2949(3) 0.2192(2) 0.1092(2) 0.0291(8) Uani 1 1 d . . .
C60 C 0.1924(3) 0.2161(2) 0.1088(2) 0.0270(7) Uani 1 1 d . . .
C61 C 0.1529(3) 0.2041(2) 0.0331(2) 0.0289(8) Uani 1 1 d . . .
H61 H 0.0835 0.2040 0.0303 0.035 Uiso 1 1 calc R . .
C62 C 0.2159(3) 0.1922(3) -0.0380(2) 0.0358(9) Uani 1 1 d . . .
C63 C 0.3169(3) 0.1952(3) -0.0377(2) 0.0381(9) Uani 1 1 d . . .
H63 H 0.3584 0.1875 -0.0873 0.046 Uiso 1 1 calc R . .
C64 C 0.3566(3) 0.2097(3) 0.0367(2) 0.0329(8) Uani 1 1 d . . .
H64 H 0.4261 0.2132 0.0382 0.039 Uiso 1 1 calc R . .
B2 B -0.0813(3) 0.3381(3) 0.2606(2) 0.0280(8) Uani 1 1 d . . .
H2A H -0.1483 0.3660 0.2711 0.034 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C20 2.012(3) . ?
Ir1 O1 2.020(2) . ?
Ir1 N5 2.040(3) . ?
Ir1 N7 2.075(3) . ?
Ir1 N1 2.088(3) . ?
Ir1 N3 2.179(3) . ?
Cl1 C22 1.750(4) . ?
Cl2 C30 1.744(4) . ?
O1 C16 1.399(4) . ?
N1 C1 1.345(4) . ?
N1 N2 1.368(4) . ?
N2 C3 1.356(5) . ?
N2 B1 1.535(5) . ?
N3 C6 1.331(4) . ?
N3 N4 1.370(4) . ?
N4 C8 1.356(4) . ?
N4 B1 1.529(5) . ?
N5 C11 1.341(4) . ?
N5 N6 1.380(4) . ?
N6 C13 1.357(4) . ?
N6 B1 1.545(5) . ?
N7 C18 1.306(4) . ?
N7 C27 1.463(4) . ?
C1 C2 1.390(5) . ?
C1 C4 1.486(5) . ?
C2 C3 1.367(5) . ?
C2 H2 0.9500 . ?
C3 C5 1.504(5) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.397(5) . ?
C6 C9 1.490(5) . ?
C7 C8 1.376(6) . ?
C7 H7 0.9500 . ?
C8 C10 1.483(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.394(5) . ?
C11 C14 1.492(5) . ?
C12 C13 1.362(5) . ?
C12 H12 0.9500 . ?
C13 C15 1.493(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.508(5) . ?
C16 C19 1.528(5) . ?
C16 H16 1.0000 . ?
C17 C25 1.329(5) . ?
C17 C18 1.479(5) . ?
C18 C26 1.502(5) . ?
C19 C24 1.387(5) . ?
C19 C20 1.397(5) . ?
C20 C21 1.389(5) . ?
C21 C22 1.393(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.384(6) . ?
C23 C24 1.380(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.377(5) . ?
C27 C32 1.391(5) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.382(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.378(6) . ?
C31 C32 1.374(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
B1 H1 1.0000 . ?
Ir2 C60 1.995(3) . ?
Ir2 O2 2.015(2) . ?
Ir2 N12 2.040(3) . ?
Ir2 N8 2.070(3) . ?
Ir2 N14 2.075(3) . ?
Ir2 N10 2.185(3) . ?
Cl3 C62 1.754(4) . ?
Cl4 C56 1.745(4) . ?
O2 C48 1.394(4) . ?
N8 C33 1.352(4) . ?
N8 N9 1.373(4) . ?
N9 C35 1.348(4) . ?
N9 B2 1.532(5) . ?
N10 C38 1.343(4) . ?
N10 N11 1.363(4) . ?
N11 C40 1.349(4) . ?
N11 B2 1.545(5) . ?
N12 C43 1.344(4) . ?
N12 N13 1.378(4) . ?
N13 C45 1.354(4) . ?
N13 B2 1.549(5) . ?
N14 C50 1.303(5) . ?
N14 C53 1.459(4) . ?
C33 C34 1.395(5) . ?
C33 C36 1.478(5) . ?
C34 C35 1.375(5) . ?
C34 H34 0.9500 . ?
C35 C37 1.486(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.391(5) . ?
C38 C41 1.483(5) . ?
C39 C40 1.380(5) . ?
C39 H39 0.9500 . ?
C40 C42 1.503(5) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.384(5) . ?
C43 C46 1.499(5) . ?
C44 C45 1.371(5) . ?
C44 H44 0.9500 . ?
C45 C47 1.487(5) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.505(5) . ?
C48 C59 1.535(5) . ?
C48 H48 1.0000 . ?
C49 C51 1.330(5) . ?
C49 C50 1.480(5) . ?
C50 C52 1.505(5) . ?
C51 H51A 0.9500 . ?
C51 H51B 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.382(5) . ?
C53 C58 1.385(5) . ?
C54 C55 1.393(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.371(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.367(6) . ?
C57 C58 1.385(5) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C64 1.392(5) . ?
C59 C60 1.397(5) . ?
C60 C61 1.396(5) . ?
C61 C62 1.389(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.378(5) . ?
C63 C64 1.385(5) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
B2 H2A 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 Ir1 O1 81.78(12) . . ?
C20 Ir1 N5 91.82(12) . . ?
O1 Ir1 N5 92.69(10) . . ?
C20 Ir1 N7 91.71(12) . . ?
O1 Ir1 N7 87.25(10) . . ?
N5 Ir1 N7 176.43(11) . . ?
C20 Ir1 N1 97.26(13) . . ?
O1 Ir1 N1 178.31(10) . . ?
N5 Ir1 N1 85.94(11) . . ?
N7 Ir1 N1 94.19(11) . . ?
C20 Ir1 N3 169.53(12) . . ?
O1 Ir1 N3 88.44(10) . . ?
N5 Ir1 N3 84.88(11) . . ?
N7 Ir1 N3 91.55(11) . . ?
N1 Ir1 N3 92.41(11) . . ?
C16 O1 Ir1 107.3(2) . . ?
C1 N1 N2 107.2(3) . . ?
C1 N1 Ir1 136.1(2) . . ?
N2 N1 Ir1 115.3(2) . . ?
C3 N2 N1 109.5(3) . . ?
C3 N2 B1 130.5(3) . . ?
N1 N2 B1 119.7(3) . . ?
C6 N3 N4 107.5(3) . . ?
C6 N3 Ir1 135.9(2) . . ?
N4 N3 Ir1 116.50(19) . . ?
C8 N4 N3 109.6(3) . . ?
C8 N4 B1 132.2(3) . . ?
N3 N4 B1 118.2(3) . . ?
C11 N5 N6 107.6(3) . . ?
C11 N5 Ir1 136.0(2) . . ?
N6 N5 Ir1 116.3(2) . . ?
C13 N6 N5 108.7(3) . . ?
C13 N6 B1 130.2(3) . . ?
N5 N6 B1 120.8(3) . . ?
C18 N7 C27 118.1(3) . . ?
C18 N7 Ir1 126.7(2) . . ?
C27 N7 Ir1 115.2(2) . . ?
N1 C1 C2 108.6(3) . . ?
N1 C1 C4 125.1(3) . . ?
C2 C1 C4 126.3(3) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
N2 C3 C2 107.4(3) . . ?
N2 C3 C5 122.0(4) . . ?
C2 C3 C5 130.6(4) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 109.0(3) . . ?
N3 C6 C9 122.6(3) . . ?
C7 C6 C9 128.4(3) . . ?
C8 C7 C6 106.8(3) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
N4 C8 C7 107.1(3) . . ?
N4 C8 C10 122.7(4) . . ?
C7 C8 C10 130.1(4) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 108.5(3) . . ?
N5 C11 C14 124.2(3) . . ?
C12 C11 C14 127.3(3) . . ?
C13 C12 C11 107.3(3) . . ?
C13 C12 H12 126.3 . . ?
C11 C12 H12 126.3 . . ?
N6 C13 C12 108.0(3) . . ?
N6 C13 C15 122.9(4) . . ?
C12 C13 C15 129.1(4) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 110.8(3) . . ?
O1 C16 C19 109.8(3) . . ?
C17 C16 C19 111.2(3) . . ?
O1 C16 H16 108.3 . . ?
C17 C16 H16 108.3 . . ?
C19 C16 H16 108.3 . . ?
C25 C17 C18 121.3(4) . . ?
C25 C17 C16 119.1(4) . . ?
C18 C17 C16 119.6(3) . . ?
N7 C18 C17 121.8(3) . . ?
N7 C18 C26 121.9(3) . . ?
C17 C18 C26 116.2(3) . . ?
C24 C19 C20 121.0(3) . . ?
C24 C19 C16 125.0(3) . . ?
C20 C19 C16 113.7(3) . . ?
C21 C20 C19 118.6(3) . . ?
C21 C20 Ir1 130.1(3) . . ?
C19 C20 Ir1 111.1(2) . . ?
C20 C21 C22 119.4(3) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C23 C22 C21 121.9(3) . . ?
C23 C22 Cl1 119.7(3) . . ?
C21 C22 Cl1 118.3(3) . . ?
C24 C23 C22 118.3(3) . . ?
C24 C23 H23 120.8 . . ?
C22 C23 H23 120.8 . . ?
C23 C24 C19 120.6(4) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
C17 C25 H25A 120.0 . . ?
C17 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C32 119.3(3) . . ?
C28 C27 N7 120.9(3) . . ?
C32 C27 N7 119.7(3) . . ?
C27 C28 C29 120.7(3) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
C30 C29 C28 119.0(4) . . ?
C30 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 Cl2 119.2(3) . . ?
C29 C30 Cl2 119.9(3) . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C27 120.4(4) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
N4 B1 N2 109.8(3) . . ?
N4 B1 N6 108.8(3) . . ?
N2 B1 N6 108.2(3) . . ?
N4 B1 H1 110.0 . . ?
N2 B1 H1 110.0 . . ?
N6 B1 H1 110.0 . . ?
C60 Ir2 O2 82.11(12) . . ?
C60 Ir2 N12 90.47(13) . . ?
O2 Ir2 N12 92.79(11) . . ?
C60 Ir2 N8 96.45(13) . . ?
O2 Ir2 N8 178.34(10) . . ?
N12 Ir2 N8 86.39(11) . . ?
C60 Ir2 N14 93.22(13) . . ?
O2 Ir2 N14 86.73(10) . . ?
N12 Ir2 N14 176.18(11) . . ?
N8 Ir2 N14 94.18(11) . . ?
C60 Ir2 N10 169.63(12) . . ?
O2 Ir2 N10 89.12(10) . . ?
N12 Ir2 N10 84.40(11) . . ?
N8 Ir2 N10 92.23(11) . . ?
N14 Ir2 N10 91.80(11) . . ?
C48 O2 Ir2 107.0(2) . . ?
C33 N8 N9 107.0(3) . . ?
C33 N8 Ir2 135.7(2) . . ?
N9 N8 Ir2 115.4(2) . . ?
C35 N9 N8 110.0(3) . . ?
C35 N9 B2 130.4(3) . . ?
N8 N9 B2 119.2(3) . . ?
C38 N10 N11 106.8(3) . . ?
C38 N10 Ir2 136.4(3) . . ?
N11 N10 Ir2 116.7(2) . . ?
C40 N11 N10 110.4(3) . . ?
C40 N11 B2 131.6(3) . . ?
N10 N11 B2 118.0(3) . . ?
C43 N12 N13 107.5(3) . . ?
C43 N12 Ir2 136.1(3) . . ?
N13 N12 Ir2 116.4(2) . . ?
C45 N13 N12 108.8(3) . . ?
C45 N13 B2 129.6(3) . . ?
N12 N13 B2 120.7(3) . . ?
C50 N14 C53 117.8(3) . . ?
C50 N14 Ir2 126.7(2) . . ?
C53 N14 Ir2 115.5(2) . . ?
N8 C33 C34 108.4(3) . . ?
N8 C33 C36 125.3(3) . . ?
C34 C33 C36 126.3(3) . . ?
C35 C34 C33 107.2(3) . . ?
C35 C34 H34 126.4 . . ?
C33 C34 H34 126.4 . . ?
N9 C35 C34 107.3(3) . . ?
N9 C35 C37 122.1(3) . . ?
C34 C35 C37 130.5(4) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N10 C38 C39 109.1(3) . . ?
N10 C38 C41 122.0(3) . . ?
C39 C38 C41 128.8(3) . . ?
C40 C39 C38 106.6(3) . . ?
C40 C39 H39 126.7 . . ?
C38 C39 H39 126.7 . . ?
N11 C40 C39 107.0(3) . . ?
N11 C40 C42 122.0(4) . . ?
C39 C40 C42 131.0(4) . . ?
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 . . ?
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 . . ?
N12 C43 C44 108.7(3) . . ?
N12 C43 C46 123.8(3) . . ?
C44 C43 C46 127.6(3) . . ?
C45 C44 C43 107.3(3) . . ?
C45 C44 H44 126.3 . . ?
C43 C44 H44 126.3 . . ?
N13 C45 C44 107.7(3) . . ?
N13 C45 C47 122.9(4) . . ?
C44 C45 C47 129.4(4) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O2 C48 C49 111.0(3) . . ?
O2 C48 C59 109.0(3) . . ?
C49 C48 C59 113.1(3) . . ?
O2 C48 H48 107.8 . . ?
C49 C48 H48 107.8 . . ?
C59 C48 H48 107.8 . . ?
C51 C49 C50 121.1(4) . . ?
C51 C49 C48 119.6(4) . . ?
C50 C49 C48 119.3(3) . . ?
N14 C50 C49 121.8(3) . . ?
N14 C50 C52 121.5(3) . . ?
C49 C50 C52 116.6(3) . . ?
C49 C51 H51A 120.0 . . ?
C49 C51 H51B 120.0 . . ?
H51A C51 H51B 120.0 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 C58 119.5(3) . . ?
C54 C53 N14 120.7(3) . . ?
C58 C53 N14 119.8(3) . . ?
C53 C54 C55 120.6(4) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 H54 119.7 . . ?
C56 C55 C54 118.5(4) . . ?
C56 C55 H55 120.8 . . ?
C54 C55 H55 120.8 . . ?
C57 C56 C55 122.0(4) . . ?
C57 C56 Cl4 119.2(3) . . ?
C55 C56 Cl4 118.8(3) . . ?
C56 C57 C58 119.3(4) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C53 C58 C57 120.1(4) . . ?
C53 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C64 C59 C60 121.5(3) . . ?
C64 C59 C48 124.8(3) . . ?
C60 C59 C48 113.3(3) . . ?
C61 C60 C59 118.1(3) . . ?
C61 C60 Ir2 130.0(3) . . ?
C59 C60 Ir2 111.2(2) . . ?
C62 C61 C60 119.5(3) . . ?
C62 C61 H61 120.2 . . ?
C60 C61 H61 120.2 . . ?
C63 C62 C61 122.4(4) . . ?
C63 C62 Cl3 119.8(3) . . ?
C61 C62 Cl3 117.8(3) . . ?
C62 C63 C64 118.4(3) . . ?
C62 C63 H63 120.8 . . ?
C64 C63 H63 120.8 . . ?
C63 C64 C59 120.1(3) . . ?
C63 C64 H64 120.0 . . ?
C59 C64 H64 120.0 . . ?
N9 B2 N11 109.4(3) . . ?
N9 B2 N13 109.4(3) . . ?
N11 B2 N13 107.3(3) . . ?
N9 B2 H2A 110.2 . . ?
N11 B2 H2A 110.2 . . ?
N13 B2 H2A 110.2 . . ?

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
C20 Ir1 O1 C16 -35.0(2) . . . . ?
N5 Ir1 O1 C16 -126.5(2) . . . . ?
N7 Ir1 O1 C16 57.1(2) . . . . ?
N3 Ir1 O1 C16 148.7(2) . . . . ?
C20 Ir1 N1 C1 45.9(4) . . . . ?
N5 Ir1 N1 C1 137.2(4) . . . . ?
N7 Ir1 N1 C1 -46.4(4) . . . . ?
N3 Ir1 N1 C1 -138.1(3) . . . . ?
C20 Ir1 N1 N2 -149.5(2) . . . . ?
N5 Ir1 N1 N2 -58.2(2) . . . . ?
N7 Ir1 N1 N2 118.2(2) . . . . ?
N3 Ir1 N1 N2 26.5(2) . . . . ?
C1 N1 N2 C3 3.5(4) . . . . ?
Ir1 N1 N2 C3 -165.3(2) . . . . ?
C1 N1 N2 B1 -170.3(3) . . . . ?
Ir1 N1 N2 B1 20.8(4) . . . . ?
C20 Ir1 N3 C6 -61.1(8) . . . . ?
O1 Ir1 N3 C6 -40.2(3) . . . . ?
N5 Ir1 N3 C6 -133.0(3) . . . . ?
N7 Ir1 N3 C6 47.0(3) . . . . ?
N1 Ir1 N3 C6 141.3(3) . . . . ?
C20 Ir1 N3 N4 120.6(6) . . . . ?
O1 Ir1 N3 N4 141.5(2) . . . . ?
N5 Ir1 N3 N4 48.7(2) . . . . ?
N7 Ir1 N3 N4 -131.3(2) . . . . ?
N1 Ir1 N3 N4 -37.0(2) . . . . ?
C6 N3 N4 C8 -0.7(4) . . . . ?
Ir1 N3 N4 C8 178.0(2) . . . . ?
C6 N3 N4 B1 179.7(3) . . . . ?
Ir1 N3 N4 B1 -1.6(4) . . . . ?
C20 Ir1 N5 C11 -36.6(4) . . . . ?
O1 Ir1 N5 C11 45.3(3) . . . . ?
N1 Ir1 N5 C11 -133.7(4) . . . . ?
N3 Ir1 N5 C11 133.5(3) . . . . ?
C20 Ir1 N5 N6 139.2(2) . . . . ?
O1 Ir1 N5 N6 -139.0(2) . . . . ?
N1 Ir1 N5 N6 42.0(2) . . . . ?
N3 Ir1 N5 N6 -50.8(2) . . . . ?
C11 N5 N6 C13 -0.1(4) . . . . ?
Ir1 N5 N6 C13 -177.0(2) . . . . ?
C11 N5 N6 B1 -174.6(3) . . . . ?
Ir1 N5 N6 B1 8.5(4) . . . . ?
C20 Ir1 N7 C18 64.1(3) . . . . ?
O1 Ir1 N7 C18 -17.6(3) . . . . ?
N1 Ir1 N7 C18 161.5(3) . . . . ?
N3 Ir1 N7 C18 -105.9(3) . . . . ?
C20 Ir1 N7 C27 -117.6(2) . . . . ?
O1 Ir1 N7 C27 160.7(2) . . . . ?
N1 Ir1 N7 C27 -20.2(2) . . . . ?
N3 Ir1 N7 C27 72.3(2) . . . . ?
N2 N1 C1 C2 -2.6(4) . . . . ?
Ir1 N1 C1 C2 162.9(3) . . . . ?
N2 N1 C1 C4 176.1(3) . . . . ?
Ir1 N1 C1 C4 -18.5(6) . . . . ?
N1 C1 C2 C3 0.7(4) . . . . ?
C4 C1 C2 C3 -178.0(4) . . . . ?
N1 N2 C3 C2 -3.1(4) . . . . ?
B1 N2 C3 C2 169.9(4) . . . . ?
N1 N2 C3 C5 174.1(3) . . . . ?
B1 N2 C3 C5 -12.9(6) . . . . ?
C1 C2 C3 N2 1.5(4) . . . . ?
C1 C2 C3 C5 -175.4(4) . . . . ?
N4 N3 C6 C7 0.4(4) . . . . ?
Ir1 N3 C6 C7 -178.0(3) . . . . ?
N4 N3 C6 C9 179.2(3) . . . . ?
Ir1 N3 C6 C9 0.9(6) . . . . ?
N3 C6 C7 C8 0.1(4) . . . . ?
C9 C6 C7 C8 -178.7(4) . . . . ?
N3 N4 C8 C7 0.8(4) . . . . ?
B1 N4 C8 C7 -179.7(4) . . . . ?
N3 N4 C8 C10 -177.8(4) . . . . ?
B1 N4 C8 C10 1.7(7) . . . . ?
C6 C7 C8 N4 -0.5(4) . . . . ?
C6 C7 C8 C10 177.9(5) . . . . ?
N6 N5 C11 C12 -0.1(4) . . . . ?
Ir1 N5 C11 C12 175.9(3) . . . . ?
N6 N5 C11 C14 177.7(3) . . . . ?
Ir1 N5 C11 C14 -6.3(6) . . . . ?
N5 C11 C12 C13 0.2(4) . . . . ?
C14 C11 C12 C13 -177.5(4) . . . . ?
N5 N6 C13 C12 0.2(4) . . . . ?
B1 N6 C13 C12 174.0(3) . . . . ?
N5 N6 C13 C15 179.6(3) . . . . ?
B1 N6 C13 C15 -6.6(6) . . . . ?
C11 C12 C13 N6 -0.3(4) . . . . ?
C11 C12 C13 C15 -179.6(4) . . . . ?
Ir1 O1 C16 C17 -80.7(3) . . . . ?
Ir1 O1 C16 C19 42.4(3) . . . . ?
O1 C16 C17 C25 -127.3(4) . . . . ?
C19 C16 C17 C25 110.4(4) . . . . ?
O1 C16 C17 C18 51.6(4) . . . . ?
C19 C16 C17 C18 -70.8(4) . . . . ?
C27 N7 C18 C17 176.0(3) . . . . ?
Ir1 N7 C18 C17 -5.8(5) . . . . ?
C27 N7 C18 C26 -6.7(5) . . . . ?
Ir1 N7 C18 C26 171.5(3) . . . . ?
C25 C17 C18 N7 175.0(4) . . . . ?
C16 C17 C18 N7 -3.7(5) . . . . ?
C25 C17 C18 C26 -2.4(5) . . . . ?
C16 C17 C18 C26 178.8(3) . . . . ?
O1 C16 C19 C24 146.2(3) . . . . ?
C17 C16 C19 C24 -90.9(4) . . . . ?
O1 C16 C19 C20 -27.9(4) . . . . ?
C17 C16 C19 C20 95.0(4) . . . . ?
C24 C19 C20 C21 -0.6(5) . . . . ?
C16 C19 C20 C21 173.7(3) . . . . ?
C24 C19 C20 Ir1 -175.7(3) . . . . ?
C16 C19 C20 Ir1 -1.4(4) . . . . ?
O1 Ir1 C20 C21 -154.8(3) . . . . ?
N5 Ir1 C20 C21 -62.3(3) . . . . ?
N7 Ir1 C20 C21 118.3(3) . . . . ?
N1 Ir1 C20 C21 23.8(3) . . . . ?
N3 Ir1 C20 C21 -133.6(6) . . . . ?
O1 Ir1 C20 C19 19.6(2) . . . . ?
N5 Ir1 C20 C19 112.0(2) . . . . ?
N7 Ir1 C20 C19 -67.4(2) . . . . ?
N1 Ir1 C20 C19 -161.8(2) . . . . ?
N3 Ir1 C20 C19 40.7(8) . . . . ?
C19 C20 C21 C22 2.5(5) . . . . ?
Ir1 C20 C21 C22 176.5(3) . . . . ?
C20 C21 C22 C23 -2.3(6) . . . . ?
C20 C21 C22 Cl1 177.2(3) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
Cl1 C22 C23 C24 -179.3(3) . . . . ?
C22 C23 C24 C19 1.7(6) . . . . ?
C20 C19 C24 C23 -1.5(6) . . . . ?
C16 C19 C24 C23 -175.2(4) . . . . ?
C18 N7 C27 C28 124.0(4) . . . . ?
Ir1 N7 C27 C28 -54.3(4) . . . . ?
C18 N7 C27 C32 -58.7(5) . . . . ?
Ir1 N7 C27 C32 122.9(3) . . . . ?
C32 C27 C28 C29 -2.2(6) . . . . ?
N7 C27 C28 C29 175.0(3) . . . . ?
C27 C28 C29 C30 0.9(6) . . . . ?
C28 C29 C30 C31 1.3(6) . . . . ?
C28 C29 C30 Cl2 -179.0(3) . . . . ?
C29 C30 C31 C32 -2.3(6) . . . . ?
Cl2 C30 C31 C32 178.1(3) . . . . ?
C30 C31 C32 C27 0.9(6) . . . . ?
C28 C27 C32 C31 1.3(6) . . . . ?
N7 C27 C32 C31 -176.0(3) . . . . ?
C8 N4 B1 N2 -119.1(4) . . . . ?
N3 N4 B1 N2 60.4(4) . . . . ?
C8 N4 B1 N6 122.6(4) . . . . ?
N3 N4 B1 N6 -57.9(4) . . . . ?
C3 N2 B1 N4 112.6(4) . . . . ?
N1 N2 B1 N4 -75.0(4) . . . . ?
C3 N2 B1 N6 -128.8(4) . . . . ?
N1 N2 B1 N6 43.6(4) . . . . ?
C13 N6 B1 N4 -116.6(4) . . . . ?
N5 N6 B1 N4 56.5(4) . . . . ?
C13 N6 B1 N2 124.1(4) . . . . ?
N5 N6 B1 N2 -62.7(4) . . . . ?
C60 Ir2 O2 C48 -35.5(2) . . . . ?
N12 Ir2 O2 C48 -125.6(2) . . . . ?
N14 Ir2 O2 C48 58.2(2) . . . . ?
N10 Ir2 O2 C48 150.1(2) . . . . ?
C60 Ir2 N8 C33 49.0(4) . . . . ?
N12 Ir2 N8 C33 139.1(4) . . . . ?
N14 Ir2 N8 C33 -44.7(4) . . . . ?
N10 Ir2 N8 C33 -136.7(3) . . . . ?
C60 Ir2 N8 N9 -149.4(2) . . . . ?
N12 Ir2 N8 N9 -59.3(2) . . . . ?
N14 Ir2 N8 N9 116.9(2) . . . . ?
N10 Ir2 N8 N9 24.9(2) . . . . ?
C33 N8 N9 C35 4.3(4) . . . . ?
Ir2 N8 N9 C35 -162.4(2) . . . . ?
C33 N8 N9 B2 -169.2(3) . . . . ?
Ir2 N8 N9 B2 24.2(4) . . . . ?
C60 Ir2 N10 C38 -68.8(8) . . . . ?
O2 Ir2 N10 C38 -36.6(3) . . . . ?
N12 Ir2 N10 C38 -129.5(3) . . . . ?
N8 Ir2 N10 C38 144.4(3) . . . . ?
N14 Ir2 N10 C38 50.1(3) . . . . ?
C60 Ir2 N10 N11 107.7(7) . . . . ?
O2 Ir2 N10 N11 139.9(2) . . . . ?
N12 Ir2 N10 N11 47.0(2) . . . . ?
N8 Ir2 N10 N11 -39.1(2) . . . . ?
N14 Ir2 N10 N11 -133.4(2) . . . . ?
C38 N10 N11 C40 0.3(4) . . . . ?
Ir2 N10 N11 C40 -177.2(2) . . . . ?
C38 N10 N11 B2 179.6(3) . . . . ?
Ir2 N10 N11 B2 2.1(4) . . . . ?
C60 Ir2 N12 C43 -43.1(4) . . . . ?
O2 Ir2 N12 C43 39.1(4) . . . . ?
N8 Ir2 N12 C43 -139.5(4) . . . . ?
N10 Ir2 N12 C43 127.9(4) . . . . ?
C60 Ir2 N12 N13 136.9(2) . . . . ?
O2 Ir2 N12 N13 -140.9(2) . . . . ?
N8 Ir2 N12 N13 40.5(2) . . . . ?
N10 Ir2 N12 N13 -52.1(2) . . . . ?
C43 N12 N13 C45 0.6(4) . . . . ?
Ir2 N12 N13 C45 -179.4(2) . . . . ?
C43 N12 N13 B2 -169.8(3) . . . . ?
Ir2 N12 N13 B2 10.1(4) . . . . ?
C60 Ir2 N14 C50 63.8(3) . . . . ?
O2 Ir2 N14 C50 -18.1(3) . . . . ?
N8 Ir2 N14 C50 160.6(3) . . . . ?
N10 Ir2 N14 C50 -107.1(3) . . . . ?
C60 Ir2 N14 C53 -118.0(2) . . . . ?
O2 Ir2 N14 C53 160.1(2) . . . . ?
N8 Ir2 N14 C53 -21.3(2) . . . . ?
N10 Ir2 N14 C53 71.1(2) . . . . ?
N9 N8 C33 C34 -3.1(4) . . . . ?
Ir2 N8 C33 C34 159.5(3) . . . . ?
N9 N8 C33 C36 174.3(4) . . . . ?
Ir2 N8 C33 C36 -23.0(6) . . . . ?
N8 C33 C34 C35 1.0(5) . . . . ?
C36 C33 C34 C35 -176.5(4) . . . . ?
N8 N9 C35 C34 -3.6(4) . . . . ?
B2 N9 C35 C34 168.8(4) . . . . ?
N8 N9 C35 C37 173.6(4) . . . . ?
B2 N9 C35 C37 -14.0(6) . . . . ?
C33 C34 C35 N9 1.6(4) . . . . ?
C33 C34 C35 C37 -175.2(4) . . . . ?
N11 N10 C38 C39 0.7(4) . . . . ?
Ir2 N10 C38 C39 177.4(2) . . . . ?
N11 N10 C38 C41 -179.4(3) . . . . ?
Ir2 N10 C38 C41 -2.6(5) . . . . ?
N10 C38 C39 C40 -1.4(4) . . . . ?
C41 C38 C39 C40 178.7(4) . . . . ?
N10 N11 C40 C39 -1.1(4) . . . . ?
B2 N11 C40 C39 179.6(3) . . . . ?
N10 N11 C40 C42 177.6(3) . . . . ?
B2 N11 C40 C42 -1.7(6) . . . . ?
C38 C39 C40 N11 1.5(4) . . . . ?
C38 C39 C40 C42 -177.0(4) . . . . ?
N13 N12 C43 C44 -0.5(4) . . . . ?
Ir2 N12 C43 C44 179.5(3) . . . . ?
N13 N12 C43 C46 179.4(3) . . . . ?
Ir2 N12 C43 C46 -0.6(6) . . . . ?
N12 C43 C44 C45 0.2(4) . . . . ?
C46 C43 C44 C45 -179.7(4) . . . . ?
N12 N13 C45 C44 -0.5(4) . . . . ?
B2 N13 C45 C44 168.8(3) . . . . ?
N12 N13 C45 C47 179.1(3) . . . . ?
B2 N13 C45 C47 -11.6(6) . . . . ?
C43 C44 C45 N13 0.2(4) . . . . ?
C43 C44 C45 C47 -179.3(4) . . . . ?
Ir2 O2 C48 C49 -81.4(3) . . . . ?
Ir2 O2 C48 C59 43.9(3) . . . . ?
O2 C48 C49 C51 -127.0(4) . . . . ?
C59 C48 C49 C51 110.0(4) . . . . ?
O2 C48 C49 C50 50.0(4) . . . . ?
C59 C48 C49 C50 -72.9(4) . . . . ?
C53 N14 C50 C49 175.0(3) . . . . ?
Ir2 N14 C50 C49 -6.9(5) . . . . ?
C53 N14 C50 C52 -8.2(5) . . . . ?
Ir2 N14 C50 C52 169.9(3) . . . . ?
C51 C49 C50 N14 175.6(4) . . . . ?
C48 C49 C50 N14 -1.4(5) . . . . ?
C51 C49 C50 C52 -1.4(6) . . . . ?
C48 C49 C50 C52 -178.4(3) . . . . ?
C50 N14 C53 C54 119.9(4) . . . . ?
Ir2 N14 C53 C54 -58.4(4) . . . . ?
C50 N14 C53 C58 -62.3(5) . . . . ?
Ir2 N14 C53 C58 119.3(3) . . . . ?
C58 C53 C54 C55 -2.7(6) . . . . ?
N14 C53 C54 C55 175.0(4) . . . . ?
C53 C54 C55 C56 0.0(6) . . . . ?
C54 C55 C56 C57 3.3(7) . . . . ?
C54 C55 C56 Cl4 -177.3(3) . . . . ?
C55 C56 C57 C58 -3.7(7) . . . . ?
Cl4 C56 C57 C58 176.8(3) . . . . ?
C54 C53 C58 C57 2.3(6) . . . . ?
N14 C53 C58 C57 -175.4(3) . . . . ?
C56 C57 C58 C53 0.8(6) . . . . ?
O2 C48 C59 C64 142.0(3) . . . . ?
C49 C48 C59 C64 -93.9(4) . . . . ?
O2 C48 C59 C60 -30.5(4) . . . . ?
C49 C48 C59 C60 93.5(4) . . . . ?
C64 C59 C60 C61 -0.6(5) . . . . ?
C48 C59 C60 C61 172.2(3) . . . . ?
C64 C59 C60 Ir2 -171.8(3) . . . . ?
C48 C59 C60 Ir2 1.0(4) . . . . ?
O2 Ir2 C60 C61 -151.5(3) . . . . ?
N12 Ir2 C60 C61 -58.7(3) . . . . ?
N8 Ir2 C60 C61 27.7(3) . . . . ?
N14 Ir2 C60 C61 122.3(3) . . . . ?
N10 Ir2 C60 C61 -118.9(7) . . . . ?
O2 Ir2 C60 C59 18.4(2) . . . . ?
N12 Ir2 C60 C59 111.1(3) . . . . ?
N8 Ir2 C60 C59 -162.4(2) . . . . ?
N14 Ir2 C60 C59 -67.9(3) . . . . ?
N10 Ir2 C60 C59 50.9(8) . . . . ?
C59 C60 C61 C62 2.4(5) . . . . ?
Ir2 C60 C61 C62 171.7(3) . . . . ?
C60 C61 C62 C63 -2.5(6) . . . . ?
C60 C61 C62 Cl3 178.0(3) . . . . ?
C61 C62 C63 C64 0.7(6) . . . . ?
Cl3 C62 C63 C64 -179.8(3) . . . . ?
C62 C63 C64 C59 1.2(6) . . . . ?
C60 C59 C64 C63 -1.2(6) . . . . ?
C48 C59 C64 C63 -173.2(3) . . . . ?
C35 N9 B2 N11 111.3(4) . . . . ?
N8 N9 B2 N11 -76.8(4) . . . . ?
C35 N9 B2 N13 -131.5(4) . . . . ?
N8 N9 B2 N13 40.4(4) . . . . ?
C40 N11 B2 N9 -123.3(4) . . . . ?
N10 N11 B2 N9 57.5(4) . . . . ?
C40 N11 B2 N13 118.2(4) . . . . ?
N10 N11 B2 N13 -61.0(4) . . . . ?
C45 N13 B2 N9 129.5(4) . . . . ?
N12 N13 B2 N9 -62.3(4) . . . . ?
C45 N13 B2 N11 -111.9(4) . . . . ?
N12 N13 B2 N11 56.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.59
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.794
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.131
####################################################################### 
# 
# 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_ea06908a
_database_code_depnum_ccdc_archive 'CCDC 1504024'
_audit_update_record             
;
2016-09-12 deposited with the CCDC.
2016-09-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C35 H41 B Cl Ir N8 O3), 1.5(C6 H14)'
_chemical_formula_sum            'C79 H103 B2 Cl2 Ir2 N16 O6'
_chemical_formula_weight         1849.73

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5090(6)
_cell_length_b                   18.6526(10)
_cell_length_c                   20.9424(12)
_cell_angle_alpha                87.867(2)
_cell_angle_beta                 77.420(2)
_cell_angle_gamma                81.622(2)
_cell_volume                     3963.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5278
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      23.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1870
_exptl_absorpt_coefficient_mu    3.484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2983
_exptl_absorpt_correction_T_max  0.4825
_exptl_absorpt_process_details   
;
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector'
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            89270
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.00
_diffrn_reflns_theta_max         30.58
_reflns_number_total             24046
_reflns_number_gt                13311
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0627P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         24046
_refine_ls_number_parameters     1018
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1266
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.19677(2) 0.280085(12) 0.681863(10) 0.02534(6) Uani 1 1 d . . .
Cl1 Cl 0.11200(19) 0.18929(10) 0.94504(8) 0.0502(5) Uani 1 1 d . . .
O1 O 0.6501(5) 0.0910(2) 0.7058(2) 0.0487(13) Uani 1 1 d . . .
O2 O 0.6751(4) 0.1580(3) 0.6136(2) 0.0453(12) Uani 1 1 d . . .
O3 O 0.3977(4) 0.1871(2) 0.6002(2) 0.0377(11) Uani 1 1 d . . .
N1 N 0.1089(5) 0.3495(3) 0.6144(2) 0.0306(12) Uani 1 1 d . . .
N2 N -0.0159(5) 0.3856(3) 0.6383(2) 0.0286(11) Uani 1 1 d . . .
N3 N 0.0040(5) 0.2499(2) 0.7180(2) 0.0255(10) Uani 1 1 d . . .
N4 N -0.0998(5) 0.3043(3) 0.7309(2) 0.0273(11) Uani 1 1 d . . .
N5 N 0.1323(5) 0.3700(3) 0.7501(2) 0.0291(11) Uani 1 1 d . . .
N6 N 0.0094(5) 0.4089(3) 0.7521(2) 0.0284(11) Uani 1 1 d . . .
N7 N 0.4952(5) 0.1897(3) 0.6915(2) 0.0341(12) Uani 1 1 d . . .
N8 N 0.0356(7) 0.0661(4) 0.4439(3) 0.0565(17) Uani 1 1 d . . .
C1 C 0.1362(6) 0.3636(3) 0.5496(3) 0.0345(15) Uani 1 1 d . . .
C2 C 0.0318(7) 0.4082(3) 0.5322(3) 0.0410(17) Uani 1 1 d . . .
H2 H 0.0260 0.4259 0.4897 0.049 Uiso 1 1 d R . .
C3 C -0.0629(6) 0.4219(3) 0.5896(3) 0.0354(15) Uani 1 1 d . . .
C4 C 0.2645(7) 0.3344(4) 0.5046(3) 0.0466(19) Uani 1 1 d . . .
H4A H 0.3281 0.3683 0.5029 0.070 Uiso 1 1 d R . .
H4B H 0.2497 0.3284 0.4606 0.070 Uiso 1 1 d R . .
H4C H 0.2991 0.2873 0.5211 0.070 Uiso 1 1 d R . .
C5 C -0.1930(7) 0.4676(4) 0.5999(3) 0.0452(17) Uani 1 1 d . . .
H5A H -0.2624 0.4376 0.6166 0.068 Uiso 1 1 d R . .
H5B H -0.2059 0.4900 0.5583 0.068 Uiso 1 1 d R . .
H5C H -0.1967 0.5056 0.6317 0.068 Uiso 1 1 d R . .
C6 C -0.0430(6) 0.1873(3) 0.7366(3) 0.0325(14) Uani 1 1 d . . .
C7 C -0.1768(7) 0.2026(3) 0.7612(3) 0.0378(15) Uani 1 1 d . . .
H7 H -0.2344 0.1682 0.7776 0.045 Uiso 1 1 d R . .
C8 C -0.2115(6) 0.2754(3) 0.7581(3) 0.0322(14) Uani 1 1 d . . .
C9 C 0.0427(7) 0.1148(3) 0.7286(3) 0.0412(17) Uani 1 1 d . . .
H9A H 0.1165 0.1168 0.6911 0.062 Uiso 1 1 d R . .
H9B H -0.0091 0.0776 0.7210 0.062 Uiso 1 1 d R . .
H9C H 0.0767 0.1028 0.7682 0.062 Uiso 1 1 d R . .
C10 C -0.3404(6) 0.3211(4) 0.7809(3) 0.0476(18) Uani 1 1 d . . .
H10A H -0.4083 0.2899 0.7967 0.071 Uiso 1 1 d R . .
H10B H -0.3633 0.3512 0.7446 0.071 Uiso 1 1 d R . .
H10C H -0.3347 0.3522 0.8166 0.071 Uiso 1 1 d R . .
C11 C 0.1857(6) 0.4029(3) 0.7922(3) 0.0314(14) Uani 1 1 d . . .
C12 C 0.0968(6) 0.4625(3) 0.8200(3) 0.0368(15) Uani 1 1 d . . .
H12 H 0.1094 0.4949 0.8514 0.044 Uiso 1 1 d R . .
C13 C -0.0116(7) 0.4653(3) 0.7936(3) 0.0368(16) Uani 1 1 d . . .
C14 C 0.3156(7) 0.3777(4) 0.8067(3) 0.0418(16) Uani 1 1 d . . .
H14A H 0.3305 0.3246 0.8076 0.063 Uiso 1 1 d R . .
H14B H 0.3190 0.3963 0.8494 0.063 Uiso 1 1 d R . .
H14C H 0.3839 0.3955 0.7728 0.063 Uiso 1 1 d R . .
C15 C -0.1359(7) 0.5181(4) 0.8050(4) 0.052(2) Uani 1 1 d . . .
H15A H -0.1409 0.5463 0.7650 0.078 Uiso 1 1 d R . .
H15B H -0.1362 0.5509 0.8406 0.078 Uiso 1 1 d R . .
H15C H -0.2119 0.4918 0.8169 0.078 Uiso 1 1 d R . .
C16 C 0.2673(6) 0.2216(3) 0.7541(3) 0.0235(12) Uani 1 1 d . . .
C17 C 0.3996(6) 0.1893(3) 0.7515(3) 0.0274(13) Uani 1 1 d . . .
C18 C 0.4414(6) 0.1609(3) 0.8059(3) 0.0374(15) Uani 1 1 d . . .
H18 H 0.5312 0.1410 0.8022 0.045 Uiso 1 1 d R . .
C19 C 0.3545(7) 0.1608(3) 0.8670(3) 0.0401(17) Uani 1 1 d . . .
H19 H 0.3838 0.1415 0.9048 0.048 Uiso 1 1 d R . .
C20 C 0.2254(6) 0.1896(3) 0.8704(3) 0.0312(14) Uani 1 1 d . . .
C21 C 0.1838(6) 0.2195(3) 0.8156(3) 0.0302(13) Uani 1 1 d . . .
H21 H 0.0939 0.2396 0.8202 0.036 Uiso 1 1 d R . .
C22 C 0.6093(7) 0.1412(4) 0.6745(3) 0.0405(16) Uani 1 1 d . . .
C23 C 0.6072(7) 0.2231(4) 0.5902(3) 0.0444(17) Uani 1 1 d . . .
H23 H 0.6023 0.2170 0.5436 0.053 Uiso 1 1 d R . .
C24 C 0.4684(6) 0.2302(3) 0.6343(3) 0.0331(14) Uani 1 1 d . . .
C25 C 0.3871(6) 0.3033(3) 0.6494(3) 0.0344(15) Uani 1 1 d . . .
H25A H 0.3940 0.3344 0.6098 0.041 Uiso 1 1 d R . .
H25B H 0.4156 0.3280 0.6838 0.041 Uiso 1 1 d R . .
C26 C 0.6815(7) 0.2843(4) 0.5955(4) 0.055(2) Uani 1 1 d . . .
H26A H 0.6845 0.2905 0.6414 0.083 Uiso 1 1 d R . .
H26B H 0.6372 0.3290 0.5793 0.083 Uiso 1 1 d R . .
H26C H 0.7714 0.2736 0.5693 0.083 Uiso 1 1 d R . .
C27 C 0.2661(6) 0.2063(3) 0.6167(3) 0.0324(14) Uani 1 1 d . . .
C28 C 0.2036(6) 0.1680(3) 0.5741(3) 0.0338(14) Uani 1 1 d . . .
C29 C 0.0710(7) 0.1853(4) 0.5729(3) 0.0371(15) Uani 1 1 d . . .
H29 H 0.0179 0.2213 0.6018 0.045 Uiso 1 1 d R . .
C30 C 0.0140(7) 0.1517(4) 0.5308(3) 0.0455(17) Uani 1 1 d . . .
H30 H -0.0773 0.1642 0.5317 0.055 Uiso 1 1 d R . .
C31 C 0.0914(7) 0.0985(4) 0.4862(3) 0.0436(17) Uani 1 1 d . . .
C32 C 0.2241(8) 0.0817(4) 0.4872(3) 0.053(2) Uani 1 1 d . . .
H32 H 0.2785 0.0465 0.4578 0.063 Uiso 1 1 d R . .
C33 C 0.2785(7) 0.1157(4) 0.5306(3) 0.0466(18) Uani 1 1 d . . .
H33 H 0.3695 0.1030 0.5305 0.056 Uiso 1 1 d R . .
C34 C -0.0999(8) 0.0865(5) 0.4400(4) 0.063(2) Uani 1 1 d . . .
H34A H -0.1549 0.0912 0.4843 0.095 Uiso 1 1 d R . .
H34B H -0.1276 0.0493 0.4163 0.095 Uiso 1 1 d R . .
H34C H -0.1095 0.1330 0.4169 0.095 Uiso 1 1 d R . .
C35 C 0.1174(9) 0.0159(5) 0.3944(4) 0.068(3) Uani 1 1 d . . .
H35A H 0.1732 0.0428 0.3613 0.102 Uiso 1 1 d R . .
H35B H 0.0606 -0.0085 0.3736 0.102 Uiso 1 1 d R . .
H35C H 0.1730 -0.0203 0.4152 0.102 Uiso 1 1 d R . .
B1 B -0.0802(7) 0.3831(4) 0.7120(3) 0.0307(16) Uani 1 1 d . . .
H1 H -0.1673 0.4148 0.7207 0.037 Uiso 1 1 d R . .
Ir2 Ir 0.31245(3) 0.805384(13) 0.833331(11) 0.03206(7) Uani 1 1 d . . .
O4 O 0.4199(7) 0.7998(4) 0.5589(3) 0.087(2) Uani 1 1 d . . .
O5 O 0.3844(6) 0.9112(3) 0.6006(2) 0.0696(18) Uani 1 1 d . . .
O6 O 0.2163(5) 0.8841(2) 0.7322(2) 0.0457(12) Uani 1 1 d . . .
Cl2 Cl 0.5279(2) 0.51810(11) 0.76332(12) 0.0705(6) Uani 1 1 d . . .
N11 N 0.2046(5) 0.7287(3) 0.8928(2) 0.0305(11) Uani 1 1 d . . .
N12 N 0.2091(5) 0.7229(3) 0.9579(2) 0.0360(13) Uani 1 1 d . . .
N13 N 0.4724(5) 0.7636(3) 0.8811(3) 0.0363(13) Uani 1 1 d . . .
N14 N 0.4368(5) 0.7507(3) 0.9480(3) 0.0366(13) Uani 1 1 d . . .
N9 N 0.2459(5) 0.8789(3) 0.9142(2) 0.0360(13) Uani 1 1 d . . .
N10 N 0.2474(5) 0.8498(3) 0.9754(2) 0.0354(12) Uani 1 1 d . . .
N15 N 0.4076(6) 0.8192(3) 0.6694(3) 0.0487(16) Uani 1 1 d . . .
N16 N -0.3690(6) 0.9350(3) 0.8851(3) 0.0495(16) Uani 1 1 d . . .
C36 C 0.1990(6) 0.9497(3) 0.9225(3) 0.0332(14) Uani 1 1 d . . .
C37 C 0.1716(7) 0.9668(4) 0.9890(3) 0.0401(16) Uani 1 1 d . . .
H37 H 0.1379 1.0129 1.0082 0.048 Uiso 1 1 d R . .
C38 C 0.2030(6) 0.9038(4) 1.0206(3) 0.0367(15) Uani 1 1 d . . .
C39 C 0.1732(7) 1.0004(3) 0.8683(3) 0.0448(18) Uani 1 1 d . . .
H39A H 0.2477 1.0276 0.8540 0.067 Uiso 1 1 d R . .
H39B H 0.0927 1.0343 0.8839 0.067 Uiso 1 1 d R . .
H39C H 0.1625 0.9727 0.8315 0.067 Uiso 1 1 d R . .
C40 C 0.1948(8) 0.8893(4) 1.0926(3) 0.054(2) Uani 1 1 d . . .
H40A H 0.2808 0.8663 1.0994 0.081 Uiso 1 1 d R . .
H40B H 0.1289 0.8570 1.1086 0.081 Uiso 1 1 d R . .
H40C H 0.1695 0.9351 1.1165 0.081 Uiso 1 1 d R . .
C41 C 0.1250(7) 0.6828(3) 0.8823(3) 0.0400(16) Uani 1 1 d . . .
C42 C 0.0769(7) 0.6480(3) 0.9405(3) 0.0437(17) Uani 1 1 d . . .
H42 H 0.0184 0.6128 0.9467 0.052 Uiso 1 1 d R . .
C43 C 0.1309(7) 0.6747(4) 0.9880(3) 0.0432(18) Uani 1 1 d . . .
C44 C 0.0928(7) 0.6748(4) 0.8171(3) 0.0472(18) Uani 1 1 d . . .
H44A H 0.1347 0.7095 0.7861 0.071 Uiso 1 1 d R . .
H44B H -0.0029 0.6844 0.8214 0.071 Uiso 1 1 d R . .
H44C H 0.1255 0.6254 0.8010 0.071 Uiso 1 1 d R . .
C45 C 0.1180(8) 0.6547(4) 1.0587(4) 0.059(2) Uani 1 1 d . . .
H45A H 0.1960 0.6214 1.0644 0.089 Uiso 1 1 d R . .
H45B H 0.0393 0.6311 1.0737 0.089 Uiso 1 1 d R . .
H45C H 0.1103 0.6985 1.0845 0.089 Uiso 1 1 d R . .
C46 C 0.6036(7) 0.7425(4) 0.8642(3) 0.0417(17) Uani 1 1 d . . .
C47 C 0.6511(8) 0.7174(4) 0.9183(4) 0.0508(19) Uani 1 1 d . . .
H47 H 0.7399 0.6991 0.9194 0.061 Uiso 1 1 d R . .
C48 C 0.5450(7) 0.7238(4) 0.9709(3) 0.0448(17) Uani 1 1 d . . .
C49 C 0.6834(7) 0.7469(4) 0.7960(4) 0.056(2) Uani 1 1 d . . .
H49A H 0.6289 0.7404 0.7648 0.083 Uiso 1 1 d R . .
H49B H 0.7596 0.7087 0.7897 0.083 Uiso 1 1 d R . .
H49C H 0.7137 0.7944 0.7890 0.083 Uiso 1 1 d R . .
C50 C 0.5405(8) 0.7038(4) 1.0421(3) 0.061(2) Uani 1 1 d . . .
H50A H 0.5087 0.7472 1.0692 0.091 Uiso 1 1 d R . .
H50B H 0.6291 0.6837 1.0475 0.091 Uiso 1 1 d R . .
H50C H 0.4809 0.6677 1.0557 0.091 Uiso 1 1 d R . .
C51 C 0.3924(6) 0.7310(3) 0.7606(3) 0.0348(15) Uani 1 1 d . . .
C52 C 0.4304(7) 0.7454(4) 0.6941(3) 0.0428(17) Uani 1 1 d . . .
C53 C 0.5003(8) 0.6931(4) 0.6492(4) 0.054(2) Uani 1 1 d . . .
H53 H 0.5272 0.7058 0.6044 0.065 Uiso 1 1 d R . .
C54 C 0.5306(8) 0.6225(5) 0.6700(4) 0.063(2) Uani 1 1 d . . .
H54 H 0.5773 0.5861 0.6398 0.076 Uiso 1 1 d R . .
C55 C 0.4910(7) 0.6063(4) 0.7360(4) 0.052(2) Uani 1 1 d . . .
C56 C 0.4241(7) 0.6589(4) 0.7794(3) 0.0428(17) Uani 1 1 d . . .
H56 H 0.3980 0.6461 0.8242 0.051 Uiso 1 1 d R . .
C57 C 0.4047(9) 0.8389(5) 0.6053(3) 0.059(2) Uani 1 1 d . . .
C58 C 0.3757(10) 0.9449(5) 0.6615(4) 0.071(3) Uani 1 1 d . . .
H58 H 0.2939 0.9811 0.6712 0.085 Uiso 1 1 d R . .
C59 C 0.3606(8) 0.8801(4) 0.7118(3) 0.0470(19) Uani 1 1 d . . .
C60 C 0.4163(7) 0.8783(3) 0.7717(3) 0.0417(17) Uani 1 1 d . . .
H60A H 0.4008 0.9269 0.7918 0.050 Uiso 1 1 d R . .
H60B H 0.5120 0.8608 0.7616 0.050 Uiso 1 1 d R . .
C61 C 0.4825(15) 0.9792(7) 0.6585(5) 0.143(6) Uani 1 1 d . . .
H61A H 0.5599 0.9433 0.6597 0.214 Uiso 1 1 d R . .
H61B H 0.4661 1.0118 0.6960 0.214 Uiso 1 1 d R . .
H61C H 0.4983 1.0073 0.6178 0.214 Uiso 1 1 d R . .
C62 C 0.1784(7) 0.8506(3) 0.7915(3) 0.0398(17) Uani 1 1 d . . .
C63 C 0.0352(7) 0.8686(3) 0.8129(3) 0.0348(15) Uani 1 1 d . . .
C64 C -0.0280(7) 0.8506(3) 0.8757(3) 0.0367(15) Uani 1 1 d . . .
H64 H 0.0222 0.8236 0.9034 0.044 Uiso 1 1 d R . .
C65 C -0.1621(7) 0.8708(3) 0.8992(3) 0.0367(15) Uani 1 1 d . . .
H65 H -0.2024 0.8554 0.9416 0.044 Uiso 1 1 d R . .
C66 C -0.2394(7) 0.9137(3) 0.8610(3) 0.0357(15) Uani 1 1 d . . .
C67 C -0.1754(8) 0.9321(4) 0.7978(3) 0.0475(18) Uani 1 1 d . . .
H67 H -0.2246 0.9604 0.7704 0.057 Uiso 1 1 d R . .
C68 C -0.0443(7) 0.9105(4) 0.7749(3) 0.0441(18) Uani 1 1 d . . .
H68 H -0.0050 0.9241 0.7317 0.053 Uiso 1 1 d R . .
C69 C -0.4296(7) 0.9151(4) 0.9515(4) 0.053(2) Uani 1 1 d . . .
H69A H -0.4037 0.8633 0.9585 0.080 Uiso 1 1 d R . .
H69B H -0.5257 0.9254 0.9578 0.080 Uiso 1 1 d R . .
H69C H -0.4003 0.9432 0.9828 0.080 Uiso 1 1 d R . .
C70 C -0.4367(8) 0.9971(4) 0.8560(4) 0.063(2) Uani 1 1 d . . .
H70A H -0.3964 1.0403 0.8606 0.095 Uiso 1 1 d R . .
H70B H -0.5298 1.0049 0.8782 0.095 Uiso 1 1 d R . .
H70C H -0.4293 0.9878 0.8094 0.095 Uiso 1 1 d R . .
B2 B 0.2946(8) 0.7695(4) 0.9853(3) 0.0358(17) Uani 1 1 d . . .
H2A H 0.2885 0.7589 1.0330 0.043 Uiso 1 1 d R . .
C71 C 0.2109(14) 0.4671(7) 0.9956(7) 0.143(5) Uani 1 1 d U . .
H71A H 0.2298 0.4199 1.0163 0.214 Uiso 1 1 d R . .
H71B H 0.1643 0.4616 0.9607 0.214 Uiso 1 1 d R . .
H71C H 0.1558 0.5011 1.0283 0.214 Uiso 1 1 d R . .
C72 C 0.3523(12) 0.4989(7) 0.9641(6) 0.120(4) Uani 1 1 d U . .
H72A H 0.3995 0.4715 0.9243 0.144 Uiso 1 1 d R . .
H72B H 0.3346 0.5506 0.9521 0.144 Uiso 1 1 d R . .
C73 C 0.4366(12) 0.4898(7) 1.0170(6) 0.123(5) Uani 1 1 d U . .
H73A H 0.3959 0.5221 1.0547 0.147 Uiso 1 1 d R . .
H73B H 0.4468 0.4391 1.0329 0.147 Uiso 1 1 d R . .
C74A C 0.303(4) 0.510(2) 0.622(2) 0.218(13) Uani 0.60 1 d PDU A 1
H74A H 0.2477 0.5079 0.6656 0.327 Uiso 0.60 1 d PR A 1
H74B H 0.3922 0.5172 0.6250 0.327 Uiso 0.60 1 d PR A 1
H74C H 0.3080 0.4643 0.5989 0.327 Uiso 0.60 1 d PR A 1
C75A C 0.248(3) 0.5771(16) 0.5854(11) 0.214(10) Uani 0.60 1 d PDU A 1
H75A H 0.3075 0.6144 0.5755 0.256 Uiso 0.60 1 d PR A 1
H75B H 0.2343 0.5596 0.5437 0.256 Uiso 0.60 1 d PR A 1
C76A C 0.116(3) 0.6045(16) 0.6281(14) 0.218(10) Uani 0.60 1 d PDU A 1
H76A H 0.0437 0.5827 0.6162 0.262 Uiso 0.60 1 d PR A 1
H76B H 0.1164 0.5925 0.6745 0.262 Uiso 0.60 1 d PR A 1
C77A C 0.086(3) 0.6846(16) 0.6246(15) 0.226(11) Uani 0.60 1 d PDU A 1
H77A H 0.1124 0.7002 0.5785 0.271 Uiso 0.60 1 d PR A 1
H77B H 0.1269 0.7107 0.6531 0.271 Uiso 0.60 1 d PR A 1
C78A C -0.062(3) 0.6863(15) 0.6417(13) 0.204(10) Uani 0.60 1 d PDU A 1
H78A H -0.0964 0.6531 0.6159 0.245 Uiso 0.60 1 d PR A 1
H78B H -0.0834 0.6712 0.6882 0.245 Uiso 0.60 1 d PR A 1
C79A C -0.131(2) 0.7637(15) 0.6385(10) 0.181(10) Uani 0.60 1 d PDU A 1
H79A H -0.0931 0.7971 0.6617 0.271 Uiso 0.60 1 d PR A 1
H79B H -0.2255 0.7666 0.6572 0.271 Uiso 0.60 1 d PR A 1
H79C H -0.1172 0.7770 0.5921 0.271 Uiso 0.60 1 d PR A 1
C74B C 0.401(4) 0.505(2) 0.5571(18) 0.187(14) Uani 0.40 1 d PDU B 2
H74D H 0.3643 0.4813 0.5255 0.281 Uiso 0.40 1 d PR B 2
H74E H 0.4732 0.4719 0.5692 0.281 Uiso 0.40 1 d PR B 2
H74F H 0.4336 0.5491 0.5375 0.281 Uiso 0.40 1 d PR B 2
C75B C 0.293(6) 0.516(3) 0.619(3) 0.223(15) Uani 0.40 1 d PDU B 2
H75C H 0.3309 0.5084 0.6583 0.268 Uiso 0.40 1 d PR B 2
H75D H 0.2238 0.4844 0.6225 0.268 Uiso 0.40 1 d PR B 2
C76B C 0.233(4) 0.595(3) 0.627(2) 0.223(11) Uani 0.40 1 d PDU B 2
H76C H 0.2877 0.6264 0.6426 0.267 Uiso 0.40 1 d PR B 2
H76D H 0.2295 0.6085 0.5814 0.267 Uiso 0.40 1 d PR B 2
C77B C 0.088(4) 0.605(2) 0.649(2) 0.228(12) Uani 0.40 1 d PDU B 2
H77C H 0.0875 0.6237 0.6926 0.273 Uiso 0.40 1 d PR B 2
H77D H 0.0474 0.5597 0.6544 0.273 Uiso 0.40 1 d PR B 2
C78B C 0.065(5) 0.669(2) 0.6071(16) 0.215(11) Uani 0.40 1 d PDU B 2
H78C H -0.0192 0.6536 0.6035 0.258 Uiso 0.40 1 d PR B 2
H78D H 0.1199 0.6707 0.5623 0.258 Uiso 0.40 1 d PR B 2
C79B C -0.003(5) 0.737(2) 0.6431(18) 0.226(16) Uani 0.40 1 d PDU B 2
H79D H -0.0265 0.7352 0.6910 0.338 Uiso 0.40 1 d PR B 2
H79E H -0.0763 0.7643 0.6265 0.338 Uiso 0.40 1 d PR B 2
H79F H 0.0753 0.7617 0.6293 0.338 Uiso 0.40 1 d PR B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C27 1.924(6) . ?
Ir1 C16 2.039(6) . ?
Ir1 C25 2.071(6) . ?
Ir1 N1 2.148(5) . ?
Ir1 N3 2.151(5) . ?
Ir1 N5 2.177(5) . ?
Cl1 C20 1.748(6) . ?
O1 C22 1.204(8) . ?
O2 C22 1.360(8) . ?
O2 C23 1.443(8) . ?
O3 C27 1.348(7) . ?
O3 C24 1.467(8) . ?
N1 C1 1.347(7) . ?
N1 N2 1.381(6) . ?
N2 C3 1.346(7) . ?
N2 B1 1.545(8) . ?
N3 C6 1.346(7) . ?
N3 N4 1.365(6) . ?
N4 C8 1.366(7) . ?
N4 B1 1.538(8) . ?
N5 C11 1.352(8) . ?
N5 N6 1.378(6) . ?
N6 C13 1.351(7) . ?
N6 B1 1.527(9) . ?
N7 C22 1.381(8) . ?
N7 C17 1.429(7) . ?
N7 C24 1.450(8) . ?
N8 C31 1.365(9) . ?
N8 C34 1.439(10) . ?
N8 C35 1.463(9) . ?
C1 C2 1.384(9) . ?
C1 C4 1.507(8) . ?
C2 C3 1.388(8) . ?
C2 H2 0.9500 . ?
C3 C5 1.479(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.379(9) . ?
C6 C9 1.504(8) . ?
C7 C8 1.357(9) . ?
C7 H7 0.9500 . ?
C8 C10 1.483(9) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.399(8) . ?
C11 C14 1.470(9) . ?
C12 C13 1.366(9) . ?
C12 H12 0.9500 . ?
C13 C15 1.497(9) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9801 . ?
C15 H15C 0.9800 . ?
C16 C21 1.395(8) . ?
C16 C17 1.423(8) . ?
C17 C18 1.370(8) . ?
C18 C19 1.401(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.372(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.384(8) . ?
C21 H21 0.9500 . ?
C23 C26 1.493(10) . ?
C23 C24 1.538(8) . ?
C23 H23 1.0000 . ?
C24 C25 1.504(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.475(9) . ?
C28 C33 1.390(8) . ?
C28 C29 1.390(9) . ?
C29 C30 1.380(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.422(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.389(10) . ?
C32 C33 1.390(10) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
B1 H1 1.0000 . ?
Ir2 C62 1.898(7) . ?
Ir2 C51 2.052(6) . ?
Ir2 C60 2.096(6) . ?
Ir2 N11 2.147(5) . ?
Ir2 N9 2.149(5) . ?
Ir2 N13 2.174(6) . ?
O4 C57 1.207(9) . ?
O5 C57 1.337(9) . ?
O5 C58 1.422(9) . ?
O6 C62 1.374(7) . ?
O6 C59 1.474(9) . ?
Cl2 C55 1.739(8) . ?
N11 C41 1.336(8) . ?
N11 N12 1.373(7) . ?
N12 C43 1.353(8) . ?
N12 B2 1.543(10) . ?
N13 C46 1.350(8) . ?
N13 N14 1.390(7) . ?
N14 C48 1.351(9) . ?
N14 B2 1.526(9) . ?
N9 C36 1.343(7) . ?
N9 N10 1.375(7) . ?
N10 C38 1.367(7) . ?
N10 B2 1.529(9) . ?
N15 C57 1.384(9) . ?
N15 C59 1.429(8) . ?
N15 C52 1.458(9) . ?
N16 C66 1.350(9) . ?
N16 C70 1.455(8) . ?
N16 C69 1.457(9) . ?
C36 C37 1.399(8) . ?
C36 C39 1.495(9) . ?
C37 C38 1.362(9) . ?
C37 H37 0.9500 . ?
C38 C40 1.507(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.390(9) . ?
C41 C44 1.494(10) . ?
C42 C43 1.387(10) . ?
C42 H42 0.9500 . ?
C43 C45 1.496(10) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.375(10) . ?
C46 C49 1.496(9) . ?
C47 C48 1.380(10) . ?
C47 H47 0.9500 . ?
C48 C50 1.518(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.389(9) . ?
C51 C56 1.401(9) . ?
C52 C53 1.390(9) . ?
C53 C54 1.386(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.390(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.368(9) . ?
C56 H56 0.9500 . ?
C58 C61 1.361(14) . ?
C58 C59 1.576(10) . ?
C58 H58 1.0000 . ?
C59 C60 1.493(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.466(9) . ?
C63 C64 1.392(8) . ?
C63 C68 1.412(9) . ?
C64 C65 1.388(9) . ?
C64 H64 0.9500 . ?
C65 C66 1.409(9) . ?
C65 H65 0.9500 . ?
C66 C67 1.403(9) . ?
C67 C68 1.362(10) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
B2 H2A 1.0000 . ?
C71 C72 1.672(17) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.553(17) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C73 1.46(2) 2_667 ?
C73 H73A 0.9899 . ?
C73 H73B 0.9900 . ?
C74A C75A 1.548(19) . ?
C74A H74A 0.9800 . ?
C74A H74B 0.9800 . ?
C74A H74C 0.9800 . ?
C75A C76A 1.506(19) . ?
C75A H75A 0.9900 . ?
C75A H75B 0.9900 . ?
C76A C77A 1.485(19) . ?
C76A H76A 0.9900 . ?
C76A H76B 0.9900 . ?
C77A C78A 1.511(19) . ?
C77A H77A 0.9900 . ?
C77A H77B 0.9900 . ?
C78A C79A 1.523(18) . ?
C78A H78A 0.9900 . ?
C78A H78B 0.9900 . ?
C79A H79A 0.9800 . ?
C79A H79B 0.9800 . ?
C79A H79C 0.9800 . ?
C74B C75B 1.52(2) . ?
C74B H74D 0.9800 . ?
C74B H74E 0.9800 . ?
C74B H74F 0.9800 . ?
C75B C76B 1.51(2) . ?
C75B H75C 0.9900 . ?
C75B H75D 0.9900 . ?
C76B C77B 1.47(2) . ?
C76B H76C 0.9900 . ?
C76B H76D 0.9900 . ?
C77B C78B 1.49(2) . ?
C77B H77C 0.9900 . ?
C77B H77D 0.9900 . ?
C78B C79B 1.501(19) . ?
C78B H78C 0.9900 . ?
C78B H78D 0.9900 . ?
C79B H79D 0.9800 . ?
C79B H79E 0.9800 . ?
C79B H79F 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
C27 Ir1 C16 94.2(2) . . ?
C27 Ir1 C25 79.2(3) . . ?
C16 Ir1 C25 85.8(2) . . ?
C27 Ir1 N1 92.0(2) . . ?
C16 Ir1 N1 173.55(19) . . ?
C25 Ir1 N1 97.0(2) . . ?
C27 Ir1 N3 99.4(2) . . ?
C16 Ir1 N3 91.1(2) . . ?
C25 Ir1 N3 176.5(2) . . ?
N1 Ir1 N3 86.26(18) . . ?
C27 Ir1 N5 174.3(2) . . ?
C16 Ir1 N5 87.95(19) . . ?
C25 Ir1 N5 95.7(2) . . ?
N1 Ir1 N5 85.97(18) . . ?
N3 Ir1 N5 85.77(18) . . ?
C22 O2 C23 109.8(5) . . ?
C27 O3 C24 112.5(4) . . ?
C1 N1 N2 106.0(5) . . ?
C1 N1 Ir1 137.0(4) . . ?
N2 N1 Ir1 116.6(3) . . ?
C3 N2 N1 110.0(5) . . ?
C3 N2 B1 129.1(5) . . ?
N1 N2 B1 120.9(5) . . ?
C6 N3 N4 107.4(5) . . ?
C6 N3 Ir1 134.9(4) . . ?
N4 N3 Ir1 117.5(3) . . ?
N3 N4 C8 109.1(5) . . ?
N3 N4 B1 120.4(5) . . ?
C8 N4 B1 130.5(5) . . ?
C11 N5 N6 106.1(5) . . ?
C11 N5 Ir1 136.0(4) . . ?
N6 N5 Ir1 117.8(4) . . ?
C13 N6 N5 110.2(5) . . ?
C13 N6 B1 130.6(5) . . ?
N5 N6 B1 119.1(5) . . ?
C22 N7 C17 125.7(5) . . ?
C22 N7 C24 110.1(5) . . ?
C17 N7 C24 122.7(5) . . ?
C31 N8 C34 122.1(6) . . ?
C31 N8 C35 120.2(7) . . ?
C34 N8 C35 117.2(6) . . ?
N1 C1 C2 110.2(5) . . ?
N1 C1 C4 123.2(6) . . ?
C2 C1 C4 126.6(6) . . ?
C1 C2 C3 106.0(5) . . ?
C1 C2 H2 127.0 . . ?
C3 C2 H2 127.0 . . ?
N2 C3 C2 107.7(5) . . ?
N2 C3 C5 123.2(6) . . ?
C2 C3 C5 129.2(6) . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.4 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.4 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C7 108.5(6) . . ?
N3 C6 C9 122.7(6) . . ?
C7 C6 C9 128.8(6) . . ?
C8 C7 C6 108.0(6) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
C7 C8 N4 107.1(6) . . ?
C7 C8 C10 130.6(6) . . ?
N4 C8 C10 122.2(6) . . ?
C6 C9 H9A 109.4 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.4 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N5 C11 C12 109.2(5) . . ?
N5 C11 C14 124.3(6) . . ?
C12 C11 C14 126.5(6) . . ?
C13 C12 C11 106.8(5) . . ?
C13 C12 H12 126.6 . . ?
C11 C12 H12 126.6 . . ?
N6 C13 C12 107.7(5) . . ?
N6 C13 C15 122.5(6) . . ?
C12 C13 C15 129.9(6) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.4 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 114.5(5) . . ?
C21 C16 Ir1 118.1(4) . . ?
C17 C16 Ir1 126.8(4) . . ?
C18 C17 C16 122.2(5) . . ?
C18 C17 N7 118.0(6) . . ?
C16 C17 N7 119.7(5) . . ?
C17 C18 C19 121.3(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 117.6(6) . . ?
C20 C19 H19 121.2 . . ?
C18 C19 H19 121.2 . . ?
C19 C20 C21 121.0(6) . . ?
C19 C20 Cl1 119.5(5) . . ?
C21 C20 Cl1 119.5(5) . . ?
C20 C21 C16 123.3(6) . . ?
C20 C21 H21 118.3 . . ?
C16 C21 H21 118.4 . . ?
O1 C22 O2 122.3(6) . . ?
O1 C22 N7 128.6(6) . . ?
O2 C22 N7 109.1(6) . . ?
O2 C23 C26 108.3(6) . . ?
O2 C23 C24 103.8(5) . . ?
C26 C23 C24 114.5(6) . . ?
O2 C23 H23 110.0 . . ?
C26 C23 H23 110.0 . . ?
C24 C23 H23 110.0 . . ?
N7 C24 O3 108.0(5) . . ?
N7 C24 C25 114.1(5) . . ?
O3 C24 C25 108.5(5) . . ?
N7 C24 C23 100.8(5) . . ?
O3 C24 C23 103.4(5) . . ?
C25 C24 C23 120.9(5) . . ?
C24 C25 Ir1 104.1(4) . . ?
C24 C25 H25A 110.9 . . ?
Ir1 C25 H25A 110.9 . . ?
C24 C25 H25B 110.9 . . ?
Ir1 C25 H25B 110.9 . . ?
H25A C25 H25B 109.0 . . ?
C23 C26 H26A 109.4 . . ?
C23 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.6 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O3 C27 C28 109.2(5) . . ?
O3 C27 Ir1 118.2(5) . . ?
C28 C27 Ir1 132.4(5) . . ?
C33 C28 C29 117.5(6) . . ?
C33 C28 C27 120.4(6) . . ?
C29 C28 C27 122.0(5) . . ?
C30 C29 C28 122.0(6) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 120.3(7) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
N8 C31 C32 122.0(6) . . ?
N8 C31 C30 120.3(7) . . ?
C32 C31 C30 117.7(6) . . ?
C31 C32 C33 120.8(6) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 H32 119.6 . . ?
C28 C33 C32 121.8(7) . . ?
C28 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
N8 C34 H34A 109.4 . . ?
N8 C34 H34B 109.6 . . ?
H34A C34 H34B 109.5 . . ?
N8 C34 H34C 109.4 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N8 C35 H35A 109.5 . . ?
N8 C35 H35B 109.4 . . ?
H35A C35 H35B 109.5 . . ?
N8 C35 H35C 109.6 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N6 B1 N4 109.4(5) . . ?
N6 B1 N2 109.9(5) . . ?
N4 B1 N2 108.5(5) . . ?
N6 B1 H1 109.7 . . ?
N4 B1 H1 109.7 . . ?
N2 B1 H1 109.7 . . ?
C62 Ir2 C51 94.8(3) . . ?
C62 Ir2 C60 79.9(3) . . ?
C51 Ir2 C60 85.5(3) . . ?
C62 Ir2 N11 98.9(3) . . ?
C51 Ir2 N11 92.5(2) . . ?
C60 Ir2 N11 177.6(2) . . ?
C62 Ir2 N9 91.2(2) . . ?
C51 Ir2 N9 173.9(2) . . ?
C60 Ir2 N9 94.9(2) . . ?
N11 Ir2 N9 87.19(19) . . ?
C62 Ir2 N13 174.5(2) . . ?
C51 Ir2 N13 88.0(2) . . ?
C60 Ir2 N13 95.7(3) . . ?
N11 Ir2 N13 85.64(19) . . ?
N9 Ir2 N13 85.9(2) . . ?
C57 O5 C58 111.9(6) . . ?
C62 O6 C59 112.3(5) . . ?
C41 N11 N12 106.9(5) . . ?
C41 N11 Ir2 134.6(4) . . ?
N12 N11 Ir2 118.4(4) . . ?
C43 N12 N11 110.1(5) . . ?
C43 N12 B2 130.5(6) . . ?
N11 N12 B2 119.4(5) . . ?
C46 N13 N14 105.8(5) . . ?
C46 N13 Ir2 138.1(5) . . ?
N14 N13 Ir2 116.0(4) . . ?
C48 N14 N13 109.6(5) . . ?
C48 N14 B2 129.2(6) . . ?
N13 N14 B2 121.1(5) . . ?
C36 N9 N10 107.0(5) . . ?
C36 N9 Ir2 136.6(4) . . ?
N10 N9 Ir2 116.4(4) . . ?
C38 N10 N9 108.6(5) . . ?
C38 N10 B2 129.6(5) . . ?
N9 N10 B2 121.8(5) . . ?
C57 N15 C59 110.6(6) . . ?
C57 N15 C52 126.0(6) . . ?
C59 N15 C52 122.4(5) . . ?
C66 N16 C70 119.5(6) . . ?
C66 N16 C69 120.2(6) . . ?
C70 N16 C69 116.8(6) . . ?
N9 C36 C37 109.7(6) . . ?
N9 C36 C39 124.2(6) . . ?
C37 C36 C39 125.9(6) . . ?
C38 C37 C36 106.0(6) . . ?
C38 C37 H37 127.0 . . ?
C36 C37 H37 127.0 . . ?
C37 C38 N10 108.7(6) . . ?
C37 C38 C40 129.8(6) . . ?
N10 C38 C40 121.5(6) . . ?
C36 C39 H39A 109.4 . . ?
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 . . ?
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 . . ?
N11 C41 C42 109.5(6) . . ?
N11 C41 C44 122.8(6) . . ?
C42 C41 C44 127.6(7) . . ?
C43 C42 C41 106.6(6) . . ?
C43 C42 H42 126.7 . . ?
C41 C42 H42 126.7 . . ?
N12 C43 C42 106.8(6) . . ?
N12 C43 C45 123.0(7) . . ?
C42 C43 C45 130.1(7) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N13 C46 C47 110.2(6) . . ?
N13 C46 C49 123.8(7) . . ?
C47 C46 C49 126.0(7) . . ?
C46 C47 C48 106.8(7) . . ?
C46 C47 H47 126.6 . . ?
C48 C47 H47 126.6 . . ?
N14 C48 C47 107.5(6) . . ?
N14 C48 C50 123.1(6) . . ?
C47 C48 C50 129.3(7) . . ?
C46 C49 H49A 109.4 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.4 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 115.4(6) . . ?
C52 C51 Ir2 126.8(5) . . ?
C56 C51 Ir2 117.6(5) . . ?
C51 C52 C53 123.0(7) . . ?
C51 C52 N15 120.1(6) . . ?
C53 C52 N15 116.8(6) . . ?
C54 C53 C52 119.8(7) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 118.5(7) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.8 . . ?
C56 C55 C54 120.7(7) . . ?
C56 C55 Cl2 120.0(6) . . ?
C54 C55 Cl2 119.3(6) . . ?
C55 C56 C51 122.8(7) . . ?
C55 C56 H56 118.7 . . ?
C51 C56 H56 118.6 . . ?
O4 C57 O5 122.7(7) . . ?
O4 C57 N15 128.0(8) . . ?
O5 C57 N15 109.3(7) . . ?
C61 C58 O5 109.8(8) . . ?
C61 C58 C59 116.1(9) . . ?
O5 C58 C59 102.9(6) . . ?
C61 C58 H58 109.3 . . ?
O5 C58 H58 109.2 . . ?
C59 C58 H58 109.2 . . ?
N15 C59 O6 107.7(6) . . ?
N15 C59 C60 115.4(6) . . ?
O6 C59 C60 108.5(5) . . ?
N15 C59 C58 101.2(6) . . ?
O6 C59 C58 102.1(6) . . ?
C60 C59 C58 120.6(6) . . ?
C59 C60 Ir2 103.2(4) . . ?
C59 C60 H60A 111.1 . . ?
Ir2 C60 H60A 111.1 . . ?
C59 C60 H60B 111.1 . . ?
Ir2 C60 H60B 111.1 . . ?
H60A C60 H60B 109.1 . . ?
C58 C61 H61A 109.6 . . ?
C58 C61 H61B 109.4 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O6 C62 C63 108.0(6) . . ?
O6 C62 Ir2 117.9(5) . . ?
C63 C62 Ir2 133.4(4) . . ?
C64 C63 C68 116.1(6) . . ?
C64 C63 C62 120.4(6) . . ?
C68 C63 C62 123.2(6) . . ?
C65 C64 C63 122.1(6) . . ?
C65 C64 H64 118.9 . . ?
C63 C64 H64 119.0 . . ?
C64 C65 C66 121.0(6) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 H65 119.5 . . ?
N16 C66 C67 122.7(6) . . ?
N16 C66 C65 120.6(6) . . ?
C67 C66 C65 116.8(6) . . ?
C68 C67 C66 121.6(6) . . ?
C68 C67 H67 119.2 . . ?
C66 C67 H67 119.2 . . ?
C67 C68 C63 122.4(6) . . ?
C67 C68 H68 118.8 . . ?
C63 C68 H68 118.8 . . ?
N16 C69 H69A 109.5 . . ?
N16 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N16 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N16 C70 H70A 109.5 . . ?
N16 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N16 C70 H70C 109.4 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N14 B2 N10 109.5(5) . . ?
N14 B2 N12 108.1(5) . . ?
N10 B2 N12 109.6(6) . . ?
N14 B2 H2A 109.8 . . ?
N10 B2 H2A 109.9 . . ?
N12 B2 H2A 109.9 . . ?
C72 C71 H71A 109.3 . . ?
C72 C71 H71B 109.7 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.4 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C71 107.6(11) . . ?
C73 C72 H72A 110.3 . . ?
C71 C72 H72A 110.1 . . ?
C73 C72 H72B 110.2 . . ?
C71 C72 H72B 110.1 . . ?
H72A C72 H72B 108.5 . . ?
C73 C73 C72 103.9(14) 2_667 . ?
C73 C73 H73A 111.0 2_667 . ?
C72 C73 H73A 111.0 . . ?
C73 C73 H73B 111.1 2_667 . ?
C72 C73 H73B 110.9 . . ?
H73A C73 H73B 108.9 . . ?
C75A C74A H74A 108.5 . . ?
C75A C74A H74B 106.6 . . ?
H74A C74A H74B 109.5 . . ?
C75A C74A H74C 113.3 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C75A C74A H75C 128.3 . . ?
H74A C74A H75C 54.5 . . ?
H74B C74A H75C 55.5 . . ?
H74C C74A H75C 118.4 . . ?
C75A C74A H75D 93.0 . . ?
H74A C74A H75D 67.4 . . ?
H74B C74A H75D 159.8 . . ?
H74C C74A H75D 56.5 . . ?
H75C C74A H75D 115.4 . . ?
C76A C75A C74A 105.4(17) . . ?
C76A C75A H75A 113.3 . . ?
C74A C75A H75A 113.5 . . ?
C76A C75A H75B 109.0 . . ?
C74A C75A H75B 106.7 . . ?
H75A C75A H75B 108.6 . . ?
C76A C75A H76D 66.2 . . ?
C74A C75A H76D 156.4 . . ?
H75A C75A H76D 56.3 . . ?
H75B C75A H76D 96.9 . . ?
C77A C76A C75A 111.6(19) . . ?
C77A C76A H76A 108.9 . . ?
C75A C76A H76A 111.9 . . ?
C77A C76A H76B 106.1 . . ?
C75A C76A H76B 110.0 . . ?
H76A C76A H76B 108.1 . . ?
C77A C76A H76D 88.5 . . ?
H76A C76A H76D 118.9 . . ?
H76B C76A H76D 122.6 . . ?
C77A C76A H77C 77.6 . . ?
C75A C76A H77C 128.4 . . ?
H76A C76A H77C 112.0 . . ?
H76D C76A H77C 128.9 . . ?
C77A C76A H77D 130.3 . . ?
C75A C76A H77D 117.8 . . ?
H76B C76A H77D 62.7 . . ?
H76D C76A H77D 139.9 . . ?
H77C C76A H77D 77.0 . . ?
C76A C77A C78A 95(2) . . ?
C76A C77A H77A 108.7 . . ?
C78A C77A H77A 109.1 . . ?
C76A C77A H77B 114.2 . . ?
C78A C77A H77B 118.5 . . ?
H77A C77A H77B 110.3 . . ?
C76A C77A H78C 72.1 . . ?
H77A C77A H78C 86.2 . . ?
H77B C77A H78C 157.6 . . ?
C76A C77A H78D 80.9 . . ?
C78A C77A H78D 105.1 . . ?
H77B C77A H78D 131.1 . . ?
H78C C77A H78D 70.1 . . ?
C76A C77A H79F 168.5 . . ?
C78A C77A H79F 92.6 . . ?
H77A C77A H79F 76.8 . . ?
H78C C77A H79F 119.0 . . ?
H78D C77A H79F 105.4 . . ?
C77A C78A C79A 110.3(17) . . ?
C77A C78A H78A 114.9 . . ?
C79A C78A H78A 111.3 . . ?
C77A C78A H78B 105.5 . . ?
C79A C78A H78B 106.3 . . ?
H78A C78A H78B 108.0 . . ?
C77A C78A H78C 68.0 . . ?
C79A C78A H78C 126.7 . . ?
H78B C78A H78C 125.9 . . ?
C77A C78A H79D 72.7 . . ?
C79A C78A H79D 68.9 . . ?
H78A C78A H79D 170.9 . . ?
H78B C78A H79D 63.9 . . ?
H78C C78A H79D 140.6 . . ?
C77A C78A H79E 88.6 . . ?
H78A C78A H79E 119.6 . . ?
H78B C78A H79E 118.2 . . ?
H78C C78A H79E 115.3 . . ?
H79D C78A H79E 64.2 . . ?
C78A C79A H79A 111.2 . . ?
C78A C79A H79B 110.8 . . ?
H79A C79A H79B 109.5 . . ?
C78A C79A H79C 106.4 . . ?
H79A C79A H79C 109.5 . . ?
H79B C79A H79C 109.5 . . ?
C78A C79A H79E 73.8 . . ?
H79A C79A H79E 69.3 . . ?
H79B C79A H79E 175.2 . . ?
H79C C79A H79E 67.2 . . ?
H74B C74B H74C 67.7 . . ?
C75B C74B H74D 106.5 . . ?
H74B C74B H74D 145.1 . . ?
H74C C74B H74D 77.5 . . ?
C75B C74B H74E 106.3 . . ?
H74B C74B H74E 74.1 . . ?
H74C C74B H74E 89.4 . . ?
H74D C74B H74E 109.5 . . ?
C75B C74B H74F 115.4 . . ?
H74B C74B H74F 101.2 . . ?
H74C C74B H74F 155.1 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C76B C75B C74B 111(2) . . ?
C76B C75B H74A 88.1 . . ?
C74B C75B H74A 156.5 . . ?
C76B C75B H74B 102.8 . . ?
C74B C75B H74B 63.9 . . ?
H74A C75B H74B 100.0 . . ?
C76B C75B H74C 155.4 . . ?
C74B C75B H74C 65.3 . . ?
H74A C75B H74C 102.5 . . ?
H74B C75B H74C 97.2 . . ?
C76B C75B H75C 100.9 . . ?
C74B C75B H75C 110.3 . . ?
H74C C75B H75C 104.0 . . ?
C76B C75B H75D 111.2 . . ?
C74B C75B H75D 114.2 . . ?
H74A C75B H75D 67.6 . . ?
H74B C75B H75D 144.0 . . ?
H75C C75B H75D 108.0 . . ?
C77B C76B C75B 113(2) . . ?
C77B C76B H75A 131.8 . . ?
C75B C76B H75A 93.2 . . ?
C75B C76B H76B 103.4 . . ?
H75A C76B H76B 158.1 . . ?
C77B C76B H76C 122.1 . . ?
C75B C76B H76C 114.5 . . ?
H75A C76B H76C 75.3 . . ?
H76B C76B H76C 109.5 . . ?
C77B C76B H76D 93.4 . . ?
C75B C76B H76D 100.6 . . ?
H76B C76B H76D 120.7 . . ?
H76C C76B H76D 108.0 . . ?
C76B C77B C78B 95(4) . . ?
C76B C77B H76A 111.8 . . ?
C78B C77B H76A 80.3 . . ?
C76B C77B H76B 70.2 . . ?
C78B C77B H76B 143.0 . . ?
H76A C77B H76B 136.5 . . ?
C76B C77B H77C 94.7 . . ?
C78B C77B H77C 106.1 . . ?
H76A C77B H77C 152.3 . . ?
C76B C77B H77D 115.4 . . ?
C78B C77B H77D 130.1 . . ?
H76B C77B H77D 86.2 . . ?
H77C C77B H77D 109.2 . . ?
C77B C78B C79B 115(2) . . ?
C77B C78B H77A 139.7 . . ?
C79B C78B H77A 85.3 . . ?
C77B C78B H77B 86.4 . . ?
H77A C78B H77B 77.1 . . ?
C77B C78B H78C 88.4 . . ?
C79B C78B H78C 93.0 . . ?
H77A C78B H78C 126.7 . . ?
H77B C78B H78C 141.8 . . ?
C77B C78B H78D 118.7 . . ?
C79B C78B H78D 122.0 . . ?
H77B C78B H78D 108.2 . . ?
H78C C78B H78D 107.5 . . ?
C78B C79B H77B 63.9 . . ?
C78B C79B H79A 160.1 . . ?
H77B C79B H79A 135.5 . . ?
C78B C79B H79D 118.0 . . ?
H77B C79B H79D 83.1 . . ?
H79A C79B H79D 74.3 . . ?
C78B C79B H79E 116.5 . . ?
H77B C79B H79E 162.9 . . ?
H79D C79B H79E 109.5 . . ?
C78B C79B H79F 92.2 . . ?
H79A C79B H79F 98.1 . . ?
H79D C79B H79F 109.5 . . ?
H79E C79B H79F 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
C27 Ir1 N1 C1 -32.4(7) . . . . ?
C25 Ir1 N1 C1 47.0(7) . . . . ?
N3 Ir1 N1 C1 -131.7(7) . . . . ?
N5 Ir1 N1 C1 142.3(7) . . . . ?
C27 Ir1 N1 N2 138.6(4) . . . . ?
C25 Ir1 N1 N2 -142.0(4) . . . . ?
N3 Ir1 N1 N2 39.3(4) . . . . ?
N5 Ir1 N1 N2 -46.7(4) . . . . ?
C1 N1 N2 C3 -1.0(7) . . . . ?
Ir1 N1 N2 C3 -174.6(4) . . . . ?
C1 N1 N2 B1 -179.0(5) . . . . ?
Ir1 N1 N2 B1 7.4(7) . . . . ?
C27 Ir1 N3 C6 46.8(6) . . . . ?
C16 Ir1 N3 C6 -47.7(5) . . . . ?
N1 Ir1 N3 C6 138.3(5) . . . . ?
N5 Ir1 N3 C6 -135.5(5) . . . . ?
C27 Ir1 N3 N4 -139.0(4) . . . . ?
C16 Ir1 N3 N4 126.6(4) . . . . ?
N1 Ir1 N3 N4 -47.5(4) . . . . ?
N5 Ir1 N3 N4 38.7(4) . . . . ?
C6 N3 N4 C8 0.5(6) . . . . ?
Ir1 N3 N4 C8 -175.2(4) . . . . ?
C6 N3 N4 B1 -177.0(5) . . . . ?
Ir1 N3 N4 B1 7.3(6) . . . . ?
C16 Ir1 N5 C11 46.6(6) . . . . ?
C25 Ir1 N5 C11 -38.9(6) . . . . ?
N1 Ir1 N5 C11 -135.5(6) . . . . ?
N3 Ir1 N5 C11 137.9(6) . . . . ?
C16 Ir1 N5 N6 -137.3(4) . . . . ?
C25 Ir1 N5 N6 137.2(4) . . . . ?
N1 Ir1 N5 N6 40.5(4) . . . . ?
N3 Ir1 N5 N6 -46.0(4) . . . . ?
C11 N5 N6 C13 1.2(6) . . . . ?
Ir1 N5 N6 C13 -176.0(4) . . . . ?
C11 N5 N6 B1 -177.0(5) . . . . ?
Ir1 N5 N6 B1 5.9(6) . . . . ?
N2 N1 C1 C2 0.5(7) . . . . ?
Ir1 N1 C1 C2 172.1(5) . . . . ?
N2 N1 C1 C4 179.7(6) . . . . ?
Ir1 N1 C1 C4 -8.6(11) . . . . ?
N1 C1 C2 C3 0.2(8) . . . . ?
C4 C1 C2 C3 -179.0(7) . . . . ?
N1 N2 C3 C2 1.2(7) . . . . ?
B1 N2 C3 C2 178.9(6) . . . . ?
N1 N2 C3 C5 -178.2(6) . . . . ?
B1 N2 C3 C5 -0.4(11) . . . . ?
C1 C2 C3 N2 -0.9(8) . . . . ?
C1 C2 C3 C5 178.4(7) . . . . ?
N4 N3 C6 C7 0.0(6) . . . . ?
Ir1 N3 C6 C7 174.6(4) . . . . ?
N4 N3 C6 C9 178.7(5) . . . . ?
Ir1 N3 C6 C9 -6.7(9) . . . . ?
N3 C6 C7 C8 -0.4(7) . . . . ?
C9 C6 C7 C8 -179.0(6) . . . . ?
C6 C7 C8 N4 0.7(7) . . . . ?
C6 C7 C8 C10 -176.4(7) . . . . ?
N3 N4 C8 C7 -0.7(6) . . . . ?
B1 N4 C8 C7 176.3(6) . . . . ?
N3 N4 C8 C10 176.7(5) . . . . ?
B1 N4 C8 C10 -6.2(10) . . . . ?
N6 N5 C11 C12 -0.5(6) . . . . ?
Ir1 N5 C11 C12 175.8(4) . . . . ?
N6 N5 C11 C14 178.2(6) . . . . ?
Ir1 N5 C11 C14 -5.5(10) . . . . ?
N5 C11 C12 C13 -0.3(7) . . . . ?
C14 C11 C12 C13 -178.9(6) . . . . ?
N5 N6 C13 C12 -1.3(7) . . . . ?
B1 N6 C13 C12 176.5(6) . . . . ?
N5 N6 C13 C15 178.9(6) . . . . ?
B1 N6 C13 C15 -3.3(10) . . . . ?
C11 C12 C13 N6 1.0(7) . . . . ?
C11 C12 C13 C15 -179.3(7) . . . . ?
C27 Ir1 C16 C21 -135.4(5) . . . . ?
C25 Ir1 C16 C21 145.8(5) . . . . ?
N3 Ir1 C16 C21 -35.8(5) . . . . ?
N5 Ir1 C16 C21 49.9(5) . . . . ?
C27 Ir1 C16 C17 53.4(5) . . . . ?
C25 Ir1 C16 C17 -25.4(5) . . . . ?
N3 Ir1 C16 C17 153.0(5) . . . . ?
N5 Ir1 C16 C17 -121.3(5) . . . . ?
C21 C16 C17 C18 -2.1(8) . . . . ?
Ir1 C16 C17 C18 169.4(5) . . . . ?
C21 C16 C17 N7 -178.5(5) . . . . ?
Ir1 C16 C17 N7 -7.0(8) . . . . ?
C22 N7 C17 C18 27.8(9) . . . . ?
C24 N7 C17 C18 -167.9(6) . . . . ?
C22 N7 C17 C16 -155.6(6) . . . . ?
C24 N7 C17 C16 8.7(8) . . . . ?
C16 C17 C18 C19 1.4(10) . . . . ?
N7 C17 C18 C19 177.9(6) . . . . ?
C17 C18 C19 C20 0.6(10) . . . . ?
C18 C19 C20 C21 -1.9(9) . . . . ?
C18 C19 C20 Cl1 178.8(5) . . . . ?
C19 C20 C21 C16 1.1(10) . . . . ?
Cl1 C20 C21 C16 -179.5(5) . . . . ?
C17 C16 C21 C20 0.8(8) . . . . ?
Ir1 C16 C21 C20 -171.4(5) . . . . ?
C23 O2 C22 O1 -176.3(7) . . . . ?
C23 O2 C22 N7 3.8(8) . . . . ?
C17 N7 C22 O1 -0.4(12) . . . . ?
C24 N7 C22 O1 -166.4(7) . . . . ?
C17 N7 C22 O2 179.5(6) . . . . ?
C24 N7 C22 O2 13.5(8) . . . . ?
C22 O2 C23 C26 103.9(6) . . . . ?
C22 O2 C23 C24 -18.1(7) . . . . ?
C22 N7 C24 O3 84.6(6) . . . . ?
C17 N7 C24 O3 -81.8(6) . . . . ?
C22 N7 C24 C25 -154.6(6) . . . . ?
C17 N7 C24 C25 38.9(8) . . . . ?
C22 N7 C24 C23 -23.4(7) . . . . ?
C17 N7 C24 C23 170.1(5) . . . . ?
C27 O3 C24 N7 96.1(5) . . . . ?
C27 O3 C24 C25 -28.1(6) . . . . ?
C27 O3 C24 C23 -157.6(5) . . . . ?
O2 C23 C24 N7 24.3(6) . . . . ?
C26 C23 C24 N7 -93.6(7) . . . . ?
O2 C23 C24 O3 -87.4(6) . . . . ?
C26 C23 C24 O3 154.7(6) . . . . ?
O2 C23 C24 C25 151.1(6) . . . . ?
C26 C23 C24 C25 33.2(9) . . . . ?
N7 C24 C25 Ir1 -77.8(6) . . . . ?
O3 C24 C25 Ir1 42.7(5) . . . . ?
C23 C24 C25 Ir1 161.6(5) . . . . ?
C27 Ir1 C25 C24 -34.8(4) . . . . ?
C16 Ir1 C25 C24 60.3(4) . . . . ?
N1 Ir1 C25 C24 -125.5(4) . . . . ?
N5 Ir1 C25 C24 147.8(4) . . . . ?
C24 O3 C27 C28 172.3(5) . . . . ?
C24 O3 C27 Ir1 -2.9(6) . . . . ?
C16 Ir1 C27 O3 -62.2(5) . . . . ?
C25 Ir1 C27 O3 22.7(4) . . . . ?
N1 Ir1 C27 O3 119.4(4) . . . . ?
N3 Ir1 C27 O3 -154.0(4) . . . . ?
C16 Ir1 C27 C28 124.0(6) . . . . ?
C25 Ir1 C27 C28 -151.1(6) . . . . ?
N1 Ir1 C27 C28 -54.4(6) . . . . ?
N3 Ir1 C27 C28 32.2(6) . . . . ?
O3 C27 C28 C33 6.1(8) . . . . ?
Ir1 C27 C28 C33 -179.7(5) . . . . ?
O3 C27 C28 C29 -169.9(6) . . . . ?
Ir1 C27 C28 C29 4.3(9) . . . . ?
C33 C28 C29 C30 0.8(10) . . . . ?
C27 C28 C29 C30 176.9(6) . . . . ?
C28 C29 C30 C31 -1.1(11) . . . . ?
C34 N8 C31 C32 -176.2(8) . . . . ?
C35 N8 C31 C32 -4.5(12) . . . . ?
C34 N8 C31 C30 3.2(11) . . . . ?
C35 N8 C31 C30 174.9(7) . . . . ?
C29 C30 C31 N8 -178.9(7) . . . . ?
C29 C30 C31 C32 0.5(11) . . . . ?
N8 C31 C32 C33 179.6(7) . . . . ?
C30 C31 C32 C33 0.2(11) . . . . ?
C29 C28 C33 C32 0.0(10) . . . . ?
C27 C28 C33 C32 -176.2(7) . . . . ?
C31 C32 C33 C28 -0.5(12) . . . . ?
C13 N6 B1 N4 -121.6(6) . . . . ?
N5 N6 B1 N4 56.0(6) . . . . ?
C13 N6 B1 N2 119.4(6) . . . . ?
N5 N6 B1 N2 -62.9(7) . . . . ?
N3 N4 B1 N6 -65.4(6) . . . . ?
C8 N4 B1 N6 117.8(6) . . . . ?
N3 N4 B1 N2 54.5(7) . . . . ?
C8 N4 B1 N2 -122.3(6) . . . . ?
C3 N2 B1 N6 -122.0(7) . . . . ?
N1 N2 B1 N6 55.5(7) . . . . ?
C3 N2 B1 N4 118.5(7) . . . . ?
N1 N2 B1 N4 -64.0(7) . . . . ?
C62 Ir2 N11 C41 45.7(6) . . . . ?
C51 Ir2 N11 C41 -49.5(6) . . . . ?
N9 Ir2 N11 C41 136.5(6) . . . . ?
N13 Ir2 N11 C41 -137.4(6) . . . . ?
C62 Ir2 N11 N12 -131.9(4) . . . . ?
C51 Ir2 N11 N12 132.8(4) . . . . ?
N9 Ir2 N11 N12 -41.1(4) . . . . ?
N13 Ir2 N11 N12 45.0(4) . . . . ?
C41 N11 N12 C43 -1.1(7) . . . . ?
Ir2 N11 N12 C43 177.1(4) . . . . ?
C41 N11 N12 B2 179.7(5) . . . . ?
Ir2 N11 N12 B2 -2.1(7) . . . . ?
C51 Ir2 N13 C46 42.4(7) . . . . ?
C60 Ir2 N13 C46 -43.0(7) . . . . ?
N11 Ir2 N13 C46 135.0(7) . . . . ?
N9 Ir2 N13 C46 -137.5(7) . . . . ?
C51 Ir2 N13 N14 -134.3(4) . . . . ?
C60 Ir2 N13 N14 140.4(4) . . . . ?
N11 Ir2 N13 N14 -41.6(4) . . . . ?
N9 Ir2 N13 N14 45.9(4) . . . . ?
C46 N13 N14 C48 1.3(7) . . . . ?
Ir2 N13 N14 C48 178.9(4) . . . . ?
C46 N13 N14 B2 178.7(6) . . . . ?
Ir2 N13 N14 B2 -3.6(7) . . . . ?
C62 Ir2 N9 C36 -38.6(7) . . . . ?
C60 Ir2 N9 C36 41.3(7) . . . . ?
N11 Ir2 N9 C36 -137.5(7) . . . . ?
N13 Ir2 N9 C36 136.7(7) . . . . ?
C62 Ir2 N9 N10 140.5(5) . . . . ?
C60 Ir2 N9 N10 -139.5(5) . . . . ?
N11 Ir2 N9 N10 41.7(5) . . . . ?
N13 Ir2 N9 N10 -44.1(5) . . . . ?
C36 N9 N10 C38 -0.9(7) . . . . ?
Ir2 N9 N10 C38 179.7(4) . . . . ?
C36 N9 N10 B2 179.7(6) . . . . ?
Ir2 N9 N10 B2 0.3(8) . . . . ?
N10 N9 C36 C37 0.7(7) . . . . ?
Ir2 N9 C36 C37 179.9(5) . . . . ?
N10 N9 C36 C39 -175.9(6) . . . . ?
Ir2 N9 C36 C39 3.4(11) . . . . ?
N9 C36 C37 C38 -0.3(8) . . . . ?
C39 C36 C37 C38 176.2(7) . . . . ?
C36 C37 C38 N10 -0.3(8) . . . . ?
C36 C37 C38 C40 179.5(7) . . . . ?
N9 N10 C38 C37 0.8(8) . . . . ?
B2 N10 C38 C37 -179.9(6) . . . . ?
N9 N10 C38 C40 -179.1(6) . . . . ?
B2 N10 C38 C40 0.2(11) . . . . ?
N12 N11 C41 C42 0.7(7) . . . . ?
Ir2 N11 C41 C42 -177.2(4) . . . . ?
N12 N11 C41 C44 178.5(6) . . . . ?
Ir2 N11 C41 C44 0.7(10) . . . . ?
N11 C41 C42 C43 0.0(8) . . . . ?
C44 C41 C42 C43 -177.7(6) . . . . ?
N11 N12 C43 C42 1.1(7) . . . . ?
B2 N12 C43 C42 -179.8(6) . . . . ?
N11 N12 C43 C45 178.0(6) . . . . ?
B2 N12 C43 C45 -3.0(11) . . . . ?
C41 C42 C43 N12 -0.7(8) . . . . ?
C41 C42 C43 C45 -177.3(7) . . . . ?
N14 N13 C46 C47 -0.4(7) . . . . ?
Ir2 N13 C46 C47 -177.3(5) . . . . ?
N14 N13 C46 C49 179.9(6) . . . . ?
Ir2 N13 C46 C49 3.1(11) . . . . ?
N13 C46 C47 C48 -0.5(8) . . . . ?
C49 C46 C47 C48 179.1(7) . . . . ?
N13 N14 C48 C47 -1.6(8) . . . . ?
B2 N14 C48 C47 -178.8(6) . . . . ?
N13 N14 C48 C50 180.0(7) . . . . ?
B2 N14 C48 C50 2.8(11) . . . . ?
C46 C47 C48 N14 1.3(8) . . . . ?
C46 C47 C48 C50 179.6(8) . . . . ?
C62 Ir2 C51 C52 51.6(7) . . . . ?
C60 Ir2 C51 C52 -27.9(6) . . . . ?
N11 Ir2 C51 C52 150.7(6) . . . . ?
N13 Ir2 C51 C52 -123.8(6) . . . . ?
C62 Ir2 C51 C56 -134.9(6) . . . . ?
C60 Ir2 C51 C56 145.7(6) . . . . ?
N11 Ir2 C51 C56 -35.7(5) . . . . ?
N13 Ir2 C51 C56 49.8(5) . . . . ?
C56 C51 C52 C53 -2.8(11) . . . . ?
Ir2 C51 C52 C53 170.9(6) . . . . ?
C56 C51 C52 N15 -177.3(6) . . . . ?
Ir2 C51 C52 N15 -3.6(10) . . . . ?
C57 N15 C52 C51 -160.5(8) . . . . ?
C59 N15 C52 C51 7.3(11) . . . . ?
C57 N15 C52 C53 24.7(11) . . . . ?
C59 N15 C52 C53 -167.6(7) . . . . ?
C51 C52 C53 C54 2.4(12) . . . . ?
N15 C52 C53 C54 177.1(7) . . . . ?
C52 C53 C54 C55 -0.9(12) . . . . ?
C53 C54 C55 C56 -0.1(12) . . . . ?
C53 C54 C55 Cl2 -180.0(6) . . . . ?
C54 C55 C56 C51 -0.4(12) . . . . ?
Cl2 C55 C56 C51 179.4(6) . . . . ?
C52 C51 C56 C55 1.8(11) . . . . ?
Ir2 C51 C56 C55 -172.5(6) . . . . ?
C58 O5 C57 O4 -177.2(9) . . . . ?
C58 O5 C57 N15 1.5(10) . . . . ?
C59 N15 C57 O4 -168.9(9) . . . . ?
C52 N15 C57 O4 0.1(15) . . . . ?
C59 N15 C57 O5 12.5(10) . . . . ?
C52 N15 C57 O5 -178.6(7) . . . . ?
C57 O5 C58 C61 111.2(10) . . . . ?
C57 O5 C58 C59 -13.1(10) . . . . ?
C57 N15 C59 O6 87.5(7) . . . . ?
C52 N15 C59 O6 -82.0(8) . . . . ?
C57 N15 C59 C60 -151.2(7) . . . . ?
C52 N15 C59 C60 39.3(9) . . . . ?
C57 N15 C59 C58 -19.2(9) . . . . ?
C52 N15 C59 C58 171.4(7) . . . . ?
C62 O6 C59 N15 95.4(6) . . . . ?
C62 O6 C59 C60 -30.2(7) . . . . ?
C62 O6 C59 C58 -158.5(5) . . . . ?
C61 C58 C59 N15 -101.2(11) . . . . ?
O5 C58 C59 N15 18.8(9) . . . . ?
C61 C58 C59 O6 147.8(10) . . . . ?
O5 C58 C59 O6 -92.2(7) . . . . ?
C61 C58 C59 C60 27.6(13) . . . . ?
O5 C58 C59 C60 147.6(7) . . . . ?
N15 C59 C60 Ir2 -77.4(6) . . . . ?
O6 C59 C60 Ir2 43.5(6) . . . . ?
C58 C59 C60 Ir2 160.5(6) . . . . ?
C62 Ir2 C60 C59 -35.3(4) . . . . ?
C51 Ir2 C60 C59 60.4(5) . . . . ?
N9 Ir2 C60 C59 -125.7(4) . . . . ?
N13 Ir2 C60 C59 148.0(4) . . . . ?
C59 O6 C62 C63 170.0(5) . . . . ?
C59 O6 C62 Ir2 -1.4(7) . . . . ?
C51 Ir2 C62 O6 -62.8(5) . . . . ?
C60 Ir2 C62 O6 21.8(5) . . . . ?
N11 Ir2 C62 O6 -156.1(5) . . . . ?
N9 Ir2 C62 O6 116.5(5) . . . . ?
C51 Ir2 C62 C63 128.5(6) . . . . ?
C60 Ir2 C62 C63 -146.9(7) . . . . ?
N11 Ir2 C62 C63 35.2(6) . . . . ?
N9 Ir2 C62 C63 -52.1(6) . . . . ?
O6 C62 C63 C64 -170.7(6) . . . . ?
Ir2 C62 C63 C64 -1.2(10) . . . . ?
O6 C62 C63 C68 2.9(9) . . . . ?
Ir2 C62 C63 C68 172.3(5) . . . . ?
C68 C63 C64 C65 1.8(10) . . . . ?
C62 C63 C64 C65 175.8(6) . . . . ?
C63 C64 C65 C66 -3.0(10) . . . . ?
C70 N16 C66 C67 -20.9(11) . . . . ?
C69 N16 C66 C67 -179.0(7) . . . . ?
C70 N16 C66 C65 159.5(7) . . . . ?
C69 N16 C66 C65 1.4(10) . . . . ?
C64 C65 C66 N16 -177.9(6) . . . . ?
C64 C65 C66 C67 2.5(10) . . . . ?
N16 C66 C67 C68 179.4(7) . . . . ?
C65 C66 C67 C68 -0.9(10) . . . . ?
C66 C67 C68 C63 -0.2(11) . . . . ?
C64 C63 C68 C67 -0.2(10) . . . . ?
C62 C63 C68 C67 -174.0(7) . . . . ?
C48 N14 B2 N10 120.5(7) . . . . ?
N13 N14 B2 N10 -56.4(8) . . . . ?
C48 N14 B2 N12 -120.1(7) . . . . ?
N13 N14 B2 N12 63.0(7) . . . . ?
C38 N10 B2 N14 -120.1(7) . . . . ?
N9 N10 B2 N14 59.2(8) . . . . ?
C38 N10 B2 N12 121.5(7) . . . . ?
N9 N10 B2 N12 -59.3(8) . . . . ?
C43 N12 B2 N14 121.6(7) . . . . ?
N11 N12 B2 N14 -59.5(7) . . . . ?
C43 N12 B2 N10 -119.2(7) . . . . ?
N11 N12 B2 N10 59.8(7) . . . . ?
C71 C72 C73 C73 173.1(12) . . . 2_667 ?
C74A C75A C76A C77A 147(4) . . . . ?
C75A C76A C77A C78A 154(3) . . . . ?
C76A C77A C78A C79A -176(3) . . . . ?
C74B C75B C76B C77B 138(5) . . . . ?
C75B C76B C77B C78B -141(6) . . . . ?
C76B C77B C78B C79B -120(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        30.58
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         2.671
_refine_diff_density_min         -2.650
_refine_diff_density_rms         0.177
