# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_hj
_database_code_depnum_ccdc_archive 'CCDC 1504882'
loop_
_audit_author_name
_audit_author_address
'Hea Jung Park'
;Pusan National University
South Korea
;
_audit_update_record             
;
2020-08-03 deposited with the CCDC.	2020-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34.86 H25.71 Cl8.57 F4.57 Ir1.14 N4.57 O2.86'
_chemical_formula_weight         1164.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   17.8294(6)
_cell_length_b                   18.6005(6)
_cell_length_c                   22.9797(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.526(2)
_cell_angle_gamma                90.00
_cell_volume                     7555.2(4)
_cell_formula_units_Z            7
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9801
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.35

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3952
_exptl_absorpt_coefficient_mu    4.121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3568
_exptl_absorpt_correction_T_max  0.7901
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            70108
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         27.54
_reflns_number_total             17349
_reflns_number_gt                12898
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1149P)²+27.0559P] 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         17349
_refine_ls_number_parameters     894
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1970
_refine_ls_wR_factor_gt          0.1863
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.048
_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 0.760175(16) 0.195120(16) 0.069289(13) 0.01978(10) Uani 1 1 d . . .
Ir2 Ir 0.240232(17) 0.325531(17) 0.209450(13) 0.02230(10) Uani 1 1 d . . .
Cl1 Cl 0.5489(4) 0.6753(3) 0.4849(3) 0.157(3) Uani 1 1 d . . .
Cl2 Cl 0.5647(4) 0.7905(3) 0.5627(2) 0.143(3) Uani 1 1 d . . .
Cl3 Cl 0.6959(3) 0.7235(4) 0.5285(3) 0.153(3) Uani 1 1 d . . .
Cl4 Cl 0.7072(2) 0.2269(3) 0.33075(19) 0.0927(12) Uani 1 1 d . . .
Cl5 Cl 0.6278(5) 0.3250(2) 0.2527(2) 0.139(2) Uani 1 1 d . . .
Cl6 Cl 0.5474(2) 0.2367(2) 0.3286(2) 0.0923(13) Uani 1 1 d . . .
Cl7 Cl 0.3117(3) 0.4582(3) 0.0132(2) 0.1076(15) Uani 1 1 d . . .
Cl8 Cl 0.2161(7) 0.5563(4) 0.0589(5) 0.305(8) Uani 1 1 d . . .
Cl9 Cl 0.1538(5) 0.4363(8) 0.0051(4) 0.291(7) Uani 1 1 d . . .
Cl10 Cl 0.4864(4) 0.5422(3) 0.1100(3) 0.150(3) Uani 1 1 d . . .
Cl11 Cl 0.4886(6) 0.4629(5) 0.2160(3) 0.254(6) Uani 1 1 d . . .
Cl12 Cl 0.3816(8) 0.5515(4) 0.1863(8) 0.406(12) Uani 1 1 d . . .
Cl13 Cl 0.7861(3) 0.4161(3) 0.3276(3) 0.135(2) Uani 1 1 d . . .
Cl14 Cl 0.7994(4) 0.5685(3) 0.3485(3) 0.153(2) Uani 1 1 d . . .
Cl15 Cl 0.8974(3) 0.4700(5) 0.4177(3) 0.158(3) Uani 1 1 d . . .
F1 F 0.9858(4) 0.3716(4) 0.0514(3) 0.064(2) Uani 1 1 d . . .
F2 F 0.8901(4) 0.2591(4) -0.1240(2) 0.063(2) Uani 1 1 d . . .
F3 F 0.8059(4) -0.0776(3) 0.0246(3) 0.067(2) Uani 1 1 d . . .
F4 F 0.9729(3) 0.0184(3) 0.1803(3) 0.0559(16) Uani 1 1 d . . .
F5 F 0.0074(4) 0.1612(4) 0.2348(3) 0.0607(19) Uani 1 1 d . . .
F6 F 0.1175(4) 0.2722(4) 0.4066(2) 0.067(2) Uani 1 1 d . . .
F7 F 0.2203(4) 0.5963(3) 0.2670(3) 0.0504(15) Uani 1 1 d . . .
F8 F 0.0303(3) 0.5207(4) 0.1218(3) 0.0665(19) Uani 1 1 d . . .
O1 O 0.6779(3) 0.1596(3) 0.1260(2) 0.0247(12) Uani 1 1 d . . .
O2 O 0.5685(3) 0.1878(3) 0.1572(3) 0.0324(14) Uani 1 1 d . . .
O3 O 0.3193(3) 0.3608(3) 0.1494(3) 0.0286(13) Uani 1 1 d . . .
O4 O 0.4256(3) 0.3303(3) 0.1144(3) 0.0354(15) Uani 1 1 d . . .
O5W O 0.7534(10) 0.4471(10) 0.1640(8) 0.206(8) Uani 1 1 d U . .
H5WA H 0.7166 0.4721 0.1715 0.247 Uiso 1 1 d R . .
H5WB H 0.7563 0.4487 0.1279 0.247 Uiso 1 1 d R . .
N1 N 0.8231(3) 0.2531(3) 0.1331(3) 0.0200(13) Uani 1 1 d . . .
N2 N 0.7072(4) 0.1314(4) 0.0035(3) 0.0268(15) Uani 1 1 d . . .
N3 N 0.6768(4) 0.2781(4) 0.0603(3) 0.0251(14) Uani 1 1 d . . .
N4 N 0.5708(4) 0.3193(4) 0.0845(3) 0.0287(16) Uani 1 1 d . . .
H4A H 0.5294 0.3226 0.1014 0.034 Uiso 1 1 calc R . .
N5 N 0.1703(4) 0.2708(4) 0.1465(3) 0.0246(14) Uani 1 1 d . . .
N6 N 0.3022(4) 0.3819(4) 0.2748(3) 0.0245(14) Uani 1 1 d . . .
N7 N 0.3197(4) 0.2403(4) 0.2127(3) 0.0256(15) Uani 1 1 d . . .
N8 N 0.4285(4) 0.2014(4) 0.1893(3) 0.0296(16) Uani 1 1 d . . .
H8 H 0.4703 0.1992 0.1729 0.036 Uiso 1 1 calc R . .
C1 C 0.8133(5) 0.2524(4) 0.1896(3) 0.0249(17) Uani 1 1 d . . .
H1 H 0.7727 0.2250 0.2011 0.030 Uiso 1 1 calc R . .
C2 C 0.8592(5) 0.2896(5) 0.2322(4) 0.035(2) Uani 1 1 d . . .
H2 H 0.8508 0.2868 0.2721 0.042 Uiso 1 1 calc R . .
C3 C 0.9176(5) 0.3313(5) 0.2164(4) 0.035(2) Uani 1 1 d . . .
C4 C 0.9273(5) 0.3332(5) 0.1568(4) 0.037(2) Uani 1 1 d . . .
H4 H 0.9659 0.3624 0.1443 0.045 Uiso 1 1 calc R . .
C5 C 0.8805(5) 0.2926(5) 0.1158(4) 0.0268(18) Uani 1 1 d . . .
C6 C 0.9676(6) 0.3751(7) 0.2595(5) 0.054(3) Uani 1 1 d . . .
H6A H 0.9535 0.3677 0.2989 0.064 Uiso 1 1 calc R . .
H6B H 0.9620 0.4261 0.2490 0.064 Uiso 1 1 calc R . .
H6C H 1.0204 0.3605 0.2591 0.064 Uiso 1 1 calc R . .
C7 C 0.8851(5) 0.2872(5) 0.0523(4) 0.0284(18) Uani 1 1 d . . .
C8 C 0.9354(5) 0.3243(6) 0.0217(4) 0.040(2) Uani 1 1 d . . .
C9 C 0.9379(6) 0.3165(6) -0.0365(5) 0.046(3) Uani 1 1 d . . .
H9 H 0.9726 0.3428 -0.0562 0.055 Uiso 1 1 calc R . .
C10 C 0.8882(5) 0.2690(6) -0.0655(4) 0.040(2) Uani 1 1 d . . .
C11 C 0.8368(5) 0.2298(5) -0.0379(4) 0.0310(19) Uani 1 1 d . . .
H11 H 0.8040 0.1964 -0.0598 0.037 Uiso 1 1 calc R . .
C12 C 0.8333(4) 0.2390(4) 0.0206(3) 0.0242(17) Uani 1 1 d . . .
C13 C 0.6503(5) 0.1528(5) -0.0371(4) 0.0325(19) Uani 1 1 d . . .
H13 H 0.6321 0.2006 -0.0349 0.039 Uiso 1 1 calc R . .
C14 C 0.6174(5) 0.1095(6) -0.0814(4) 0.042(2) Uani 1 1 d . . .
H14 H 0.5783 0.1278 -0.1096 0.050 Uiso 1 1 calc R . .
C15 C 0.6412(6) 0.0392(6) -0.0850(5) 0.049(3) Uani 1 1 d . . .
C16 C 0.7023(6) 0.0152(6) -0.0416(5) 0.046(3) Uani 1 1 d . . .
H16 H 0.7209 -0.0326 -0.0426 0.055 Uiso 1 1 calc R . .
C17 C 0.7337(5) 0.0629(5) 0.0016(4) 0.0315(19) Uani 1 1 d . . .
C18 C 0.6081(7) -0.0088(8) -0.1344(6) 0.071(4) Uani 1 1 d . . .
H18A H 0.6392 -0.0521 -0.1351 0.085 Uiso 1 1 calc R . .
H18B H 0.6068 0.0169 -0.1717 0.085 Uiso 1 1 calc R . .
H18C H 0.5565 -0.0224 -0.1285 0.085 Uiso 1 1 calc R . .
C19 C 0.7952(5) 0.0478(5) 0.0473(4) 0.0304(19) Uani 1 1 d . . .
C20 C 0.8307(6) -0.0199(5) 0.0585(5) 0.042(2) Uani 1 1 d . . .
C21 C 0.8891(6) -0.0313(5) 0.1028(5) 0.044(2) Uani 1 1 d . . .
H21 H 0.9119 -0.0772 0.1093 0.052 Uiso 1 1 calc R . .
C22 C 0.9130(5) 0.0271(5) 0.1371(4) 0.039(2) Uani 1 1 d . . .
C23 C 0.8814(5) 0.0948(5) 0.1294(4) 0.0309(19) Uani 1 1 d . . .
H23 H 0.8997 0.1336 0.1541 0.037 Uiso 1 1 calc R . .
C24 C 0.8216(4) 0.1048(4) 0.0842(3) 0.0230(16) Uani 1 1 d . . .
C25 C 0.6209(4) 0.2658(4) 0.0918(4) 0.0253(17) Uani 1 1 d . . .
C26 C 0.5943(5) 0.3678(5) 0.0471(4) 0.036(2) Uani 1 1 d . . .
H26 H 0.5693 0.4110 0.0338 0.043 Uiso 1 1 calc R . .
C27 C 0.6606(5) 0.3426(5) 0.0321(4) 0.032(2) Uani 1 1 d . . .
H27 H 0.6908 0.3656 0.0065 0.038 Uiso 1 1 calc R . .
C28 C 0.6207(4) 0.2001(4) 0.1279(3) 0.0216(16) Uani 1 1 d . . .
C29 C 0.1794(5) 0.2681(5) 0.0906(4) 0.037(2) Uani 1 1 d . . .
H29 H 0.2195 0.2949 0.0778 0.045 Uiso 1 1 calc R . .
C30 C 0.1336(6) 0.2281(6) 0.0498(4) 0.045(3) Uani 1 1 d . . .
H30 H 0.1419 0.2278 0.0098 0.054 Uiso 1 1 calc R . .
C31 C 0.0750(5) 0.1883(6) 0.0681(4) 0.040(2) Uani 1 1 d . . .
C32 C 0.0658(5) 0.1921(6) 0.1263(4) 0.039(2) Uani 1 1 d . . .
H32 H 0.0257 0.1662 0.1400 0.047 Uiso 1 1 calc R . .
C33 C 0.1135(4) 0.2329(5) 0.1655(4) 0.0291(19) Uani 1 1 d . . .
C34 C 0.0240(6) 0.1439(7) 0.0255(4) 0.050(3) Uani 1 1 d . . .
H34A H 0.0414 0.1461 -0.0132 0.060 Uiso 1 1 calc R . .
H34B H -0.0277 0.1625 0.0228 0.060 Uiso 1 1 calc R . .
H34C H 0.0250 0.0939 0.0390 0.060 Uiso 1 1 calc R . .
C35 C 0.1121(5) 0.2386(5) 0.2297(4) 0.0307(19) Uani 1 1 d . . .
C36 C 0.0614(6) 0.2060(6) 0.2615(4) 0.043(3) Uani 1 1 d . . .
C37 C 0.0608(6) 0.2154(7) 0.3216(4) 0.053(3) Uani 1 1 d . . .
H37 H 0.0249 0.1926 0.3426 0.064 Uiso 1 1 calc R . .
C38 C 0.1168(6) 0.2607(6) 0.3483(4) 0.044(3) Uani 1 1 d . . .
C39 C 0.1691(5) 0.2947(5) 0.3199(4) 0.033(2) Uani 1 1 d . . .
H39 H 0.2056 0.3255 0.3409 0.039 Uiso 1 1 calc R . .
C40 C 0.1689(4) 0.2838(5) 0.2597(3) 0.0248(17) Uani 1 1 d . . .
C41 C 0.3599(5) 0.3541(5) 0.3117(4) 0.0290(18) Uani 1 1 d . . .
H41 H 0.3745 0.3057 0.3060 0.035 Uiso 1 1 calc R . .
C42 C 0.3989(5) 0.3929(5) 0.3575(4) 0.034(2) Uani 1 1 d . . .
H42 H 0.4397 0.3716 0.3822 0.040 Uiso 1 1 calc R . .
C43 C 0.3773(5) 0.4640(5) 0.3669(4) 0.034(2) Uani 1 1 d . . .
C44 C 0.3181(5) 0.4927(5) 0.3287(4) 0.0317(19) Uani 1 1 d . . .
H44 H 0.3022 0.5408 0.3337 0.038 Uiso 1 1 calc R . .
C45 C 0.2820(5) 0.4511(4) 0.2833(4) 0.0268(18) Uani 1 1 d . . .
C46 C 0.4164(6) 0.5076(6) 0.4146(5) 0.051(3) Uani 1 1 d . . .
H46A H 0.3996 0.5577 0.4097 0.061 Uiso 1 1 calc R . .
H46B H 0.4711 0.5051 0.4135 0.061 Uiso 1 1 calc R . .
H46C H 0.4047 0.4893 0.4523 0.061 Uiso 1 1 calc R . .
C47 C 0.2163(5) 0.4725(5) 0.2400(4) 0.0287(18) Uani 1 1 d . . .
C48 C 0.1865(5) 0.5418(5) 0.2346(4) 0.036(2) Uani 1 1 d . . .
C49 C 0.1235(5) 0.5596(6) 0.1954(4) 0.042(2) Uani 1 1 d . . .
H49 H 0.1035 0.6070 0.1927 0.050 Uiso 1 1 calc R . .
C50 C 0.0913(5) 0.5042(6) 0.1604(5) 0.042(2) Uani 1 1 d . . .
C51 C 0.1194(5) 0.4365(5) 0.1629(4) 0.0322(19) Uani 1 1 d . . .
H51 H 0.0955 0.4006 0.1375 0.039 Uiso 1 1 calc R . .
C52 C 0.1827(5) 0.4188(5) 0.2019(4) 0.0290(19) Uani 1 1 d . . .
C53 C 0.3758(4) 0.2531(4) 0.1811(4) 0.0247(17) Uani 1 1 d . . .
C54 C 0.4051(5) 0.1527(5) 0.2281(4) 0.033(2) Uani 1 1 d . . .
H54 H 0.4311 0.1105 0.2426 0.040 Uiso 1 1 calc R . .
C55 C 0.3371(5) 0.1766(4) 0.2418(4) 0.0295(19) Uani 1 1 d . . .
H55 H 0.3070 0.1532 0.2672 0.035 Uiso 1 1 calc R . .
C56 C 0.3749(4) 0.3195(4) 0.1454(4) 0.0238(17) Uani 1 1 d . . .
C57 C 0.6052(8) 0.7490(8) 0.5082(6) 0.073(4) Uani 1 1 d . . .
H57 H 0.6042 0.7833 0.4746 0.088 Uiso 1 1 calc R . .
C58 C 0.6224(8) 0.2412(7) 0.2870(5) 0.066(4) Uani 1 1 d . . .
H58 H 0.6155 0.2029 0.2562 0.080 Uiso 1 1 calc R . .
C59 C 0.2295(10) 0.4679(9) 0.0483(7) 0.094(5) Uani 1 1 d . . .
H59 H 0.2360 0.4419 0.0867 0.113 Uiso 1 1 calc R . .
C60 C 0.4421(9) 0.4972(7) 0.1561(7) 0.086(5) Uani 1 1 d . . .
H60 H 0.4123 0.4580 0.1341 0.103 Uiso 1 1 calc R . .
C61 C 0.8506(10) 0.4882(10) 0.3482(8) 0.098(5) Uani 1 1 d . . .
H61 H 0.8880 0.4919 0.3196 0.117 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 C12 2.000(8) . ?
Ir1 C24 2.011(8) . ?
Ir1 N1 2.035(6) . ?
Ir1 N2 2.051(7) . ?
Ir1 N3 2.133(7) . ?
Ir1 O1 2.187(5) . ?
Ir2 C40 1.985(7) . ?
Ir2 C52 2.012(8) . ?
Ir2 N6 2.034(7) . ?
Ir2 N5 2.052(6) . ?
Ir2 N7 2.121(7) . ?
Ir2 O3 2.199(5) . ?
Cl1 C57 1.743(17) . ?
Cl2 C57 1.709(14) . ?
Cl3 C57 1.690(14) . ?
Cl4 C58 1.722(14) . ?
Cl5 C58 1.756(13) . ?
Cl6 C58 1.746(14) . ?
Cl7 C59 1.773(16) . ?
Cl8 C59 1.684(19) . ?
Cl9 C59 1.67(2) . ?
Cl10 C60 1.632(16) . ?
Cl11 C60 1.642(17) . ?
Cl12 C60 1.691(16) . ?
Cl13 C61 1.789(19) . ?
Cl14 C61 1.750(18) . ?
Cl15 C61 1.734(18) . ?
F1 C8 1.373(11) . ?
F2 C10 1.362(10) . ?
F3 C20 1.364(11) . ?
F4 C22 1.368(11) . ?
F5 C36 1.357(11) . ?
F6 C38 1.356(10) . ?
F7 C48 1.351(11) . ?
F8 C50 1.347(11) . ?
O1 C28 1.275(9) . ?
O2 C28 1.239(9) . ?
O3 C56 1.267(9) . ?
O4 C56 1.237(9) . ?
O5W H5WA 0.8400 . ?
O5W H5WB 0.8401 . ?
N1 C1 1.335(10) . ?
N1 C5 1.359(10) . ?
N2 C13 1.345(11) . ?
N2 C17 1.361(11) . ?
N3 C25 1.325(9) . ?
N3 C27 1.377(11) . ?
N4 C25 1.334(10) . ?
N4 C26 1.350(11) . ?
N4 H4A 0.8800 . ?
N5 C29 1.315(11) . ?
N5 C33 1.354(10) . ?
N6 C41 1.348(10) . ?
N6 C45 1.358(10) . ?
N7 C53 1.331(10) . ?
N7 C55 1.375(11) . ?
N8 C53 1.339(11) . ?
N8 C54 1.373(11) . ?
N8 H8 0.8800 . ?
C1 C2 1.377(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.384(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(13) . ?
C3 C6 1.487(13) . ?
C4 C5 1.397(12) . ?
C4 H4 0.9500 . ?
C5 C7 1.476(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.393(11) . ?
C7 C12 1.417(11) . ?
C8 C9 1.351(13) . ?
C9 C10 1.363(14) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(12) . ?
C11 C12 1.366(11) . ?
C11 H11 0.9500 . ?
C13 C14 1.369(13) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(15) . ?
C14 H14 0.9500 . ?
C15 C16 1.446(15) . ?
C15 C18 1.502(14) . ?
C16 C17 1.394(13) . ?
C16 H16 0.9500 . ?
C17 C19 1.443(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.400(11) . ?
C19 C20 1.418(12) . ?
C20 C21 1.373(14) . ?
C21 C22 1.377(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(12) . ?
C23 C24 1.399(12) . ?
C23 H23 0.9500 . ?
C25 C28 1.477(11) . ?
C26 C27 1.357(12) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C29 C30 1.378(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(14) . ?
C30 H30 0.9500 . ?
C31 C32 1.371(13) . ?
C31 C34 1.495(13) . ?
C32 C33 1.381(12) . ?
C32 H32 0.9500 . ?
C33 C35 1.481(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.377(12) . ?
C35 C40 1.423(12) . ?
C36 C37 1.394(13) . ?
C37 C38 1.386(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.362(12) . ?
C39 C40 1.396(11) . ?
C39 H39 0.9500 . ?
C41 C42 1.386(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.403(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.388(13) . ?
C43 C46 1.464(13) . ?
C44 C45 1.388(12) . ?
C44 H44 0.9500 . ?
C45 C47 1.488(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.393(12) . ?
C47 C52 1.409(12) . ?
C48 C49 1.385(13) . ?
C49 C50 1.385(15) . ?
C49 H49 0.9500 . ?
C50 C51 1.355(14) . ?
C51 C52 1.385(12) . ?
C51 H51 0.9500 . ?
C53 C56 1.484(12) . ?
C54 C55 1.364(12) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C57 H57 1.0000 . ?
C58 H58 1.0000 . ?
C59 H59 1.0000 . ?
C60 H60 1.0000 . ?
C61 H61 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
C12 Ir1 C24 93.2(3) . . ?
C12 Ir1 N1 81.3(3) . . ?
C24 Ir1 N1 94.8(3) . . ?
C12 Ir1 N2 95.4(3) . . ?
C24 Ir1 N2 80.3(3) . . ?
N1 Ir1 N2 173.9(3) . . ?
C12 Ir1 N3 98.5(3) . . ?
C24 Ir1 N3 168.0(3) . . ?
N1 Ir1 N3 89.9(3) . . ?
N2 Ir1 N3 95.7(3) . . ?
C12 Ir1 O1 173.5(3) . . ?
C24 Ir1 O1 92.2(3) . . ?
N1 Ir1 O1 94.6(2) . . ?
N2 Ir1 O1 89.1(2) . . ?
N3 Ir1 O1 76.3(2) . . ?
C40 Ir2 C52 91.6(3) . . ?
C40 Ir2 N6 95.7(3) . . ?
C52 Ir2 N6 80.8(3) . . ?
C40 Ir2 N5 80.8(3) . . ?
C52 Ir2 N5 96.4(3) . . ?
N6 Ir2 N5 175.5(2) . . ?
C40 Ir2 N7 99.4(3) . . ?
C52 Ir2 N7 168.1(3) . . ?
N6 Ir2 N7 93.7(3) . . ?
N5 Ir2 N7 89.7(3) . . ?
C40 Ir2 O3 174.1(3) . . ?
C52 Ir2 O3 92.9(3) . . ?
N6 Ir2 O3 88.8(2) . . ?
N5 Ir2 O3 94.9(2) . . ?
N7 Ir2 O3 76.4(2) . . ?
C28 O1 Ir1 116.4(5) . . ?
C56 O3 Ir2 115.9(5) . . ?
H5WA O5W H5WB 109.5 . . ?
C1 N1 C5 119.3(7) . . ?
C1 N1 Ir1 124.5(5) . . ?
C5 N1 Ir1 116.2(5) . . ?
C13 N2 C17 119.2(7) . . ?
C13 N2 Ir1 125.0(6) . . ?
C17 N2 Ir1 115.8(6) . . ?
C25 N3 C27 106.3(7) . . ?
C25 N3 Ir1 112.8(5) . . ?
C27 N3 Ir1 140.9(5) . . ?
C25 N4 C26 108.6(7) . . ?
C25 N4 H4A 125.7 . . ?
C26 N4 H4A 125.7 . . ?
C29 N5 C33 119.2(7) . . ?
C29 N5 Ir2 124.5(6) . . ?
C33 N5 Ir2 116.2(5) . . ?
C41 N6 C45 117.9(7) . . ?
C41 N6 Ir2 124.2(6) . . ?
C45 N6 Ir2 117.8(5) . . ?
C53 N7 C55 106.3(7) . . ?
C53 N7 Ir2 113.1(5) . . ?
C55 N7 Ir2 140.2(5) . . ?
C53 N8 C54 107.3(7) . . ?
C53 N8 H8 126.4 . . ?
C54 N8 H8 126.4 . . ?
N1 C1 C2 123.1(8) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 119.5(8) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 117.6(8) . . ?
C2 C3 C6 122.5(9) . . ?
C4 C3 C6 119.8(9) . . ?
C5 C4 C3 120.4(8) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 120.0(7) . . ?
N1 C5 C7 113.2(7) . . ?
C4 C5 C7 126.8(8) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 118.3(8) . . ?
C8 C7 C5 126.0(8) . . ?
C12 C7 C5 115.7(7) . . ?
C9 C8 F1 117.1(8) . . ?
C9 C8 C7 123.5(9) . . ?
F1 C8 C7 119.3(8) . . ?
C8 C9 C10 116.8(8) . . ?
C8 C9 H9 121.6 . . ?
C10 C9 H9 121.6 . . ?
F2 C10 C9 118.1(8) . . ?
F2 C10 C11 118.9(9) . . ?
C9 C10 C11 123.0(8) . . ?
C12 C11 C10 120.1(8) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C7 118.3(7) . . ?
C11 C12 Ir1 128.1(6) . . ?
C7 C12 Ir1 113.5(6) . . ?
N2 C13 C14 123.6(9) . . ?
N2 C13 H13 118.2 . . ?
C14 C13 H13 118.2 . . ?
C13 C14 C15 119.7(10) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 117.4(9) . . ?
C14 C15 C18 120.9(11) . . ?
C16 C15 C18 121.6(11) . . ?
C17 C16 C15 119.4(10) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
N2 C17 C16 120.7(9) . . ?
N2 C17 C19 113.2(7) . . ?
C16 C17 C19 126.1(9) . . ?
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 . . ?
C24 C19 C20 117.1(8) . . ?
C24 C19 C17 117.1(8) . . ?
C20 C19 C17 125.8(8) . . ?
F3 C20 C21 117.3(8) . . ?
F3 C20 C19 119.4(9) . . ?
C21 C20 C19 123.3(9) . . ?
C20 C21 C22 116.9(9) . . ?
C20 C21 H21 121.6 . . ?
C22 C21 H21 121.6 . . ?
F4 C22 C21 118.4(8) . . ?
F4 C22 C23 117.9(9) . . ?
C21 C22 C23 123.6(9) . . ?
C22 C23 C24 118.3(8) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C23 C24 C19 120.9(8) . . ?
C23 C24 Ir1 125.6(6) . . ?
C19 C24 Ir1 113.4(6) . . ?
N3 C25 N4 110.0(7) . . ?
N3 C25 C28 120.4(7) . . ?
N4 C25 C28 129.5(7) . . ?
N4 C26 C27 106.5(8) . . ?
N4 C26 H26 126.7 . . ?
C27 C26 H26 126.7 . . ?
C26 C27 N3 108.5(7) . . ?
C26 C27 H27 125.7 . . ?
N3 C27 H27 125.7 . . ?
O2 C28 O1 124.8(7) . . ?
O2 C28 C25 121.1(7) . . ?
O1 C28 C25 114.1(6) . . ?
N5 C29 C30 123.2(9) . . ?
N5 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
C29 C30 C31 119.0(8) . . ?
C29 C30 H30 120.5 . . ?
C31 C30 H30 120.5 . . ?
C32 C31 C30 117.3(9) . . ?
C32 C31 C34 121.8(9) . . ?
C30 C31 C34 120.9(9) . . ?
C31 C32 C33 121.5(9) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
N5 C33 C32 119.9(7) . . ?
N5 C33 C35 113.3(7) . . ?
C32 C33 C35 126.8(8) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 118.5(8) . . ?
C36 C35 C33 126.5(8) . . ?
C40 C35 C33 115.0(7) . . ?
F5 C36 C35 120.5(8) . . ?
F5 C36 C37 115.4(8) . . ?
C35 C36 C37 124.2(9) . . ?
C38 C37 C36 114.6(9) . . ?
C38 C37 H37 122.7 . . ?
C36 C37 H37 122.7 . . ?
F6 C38 C39 118.8(9) . . ?
F6 C38 C37 116.5(8) . . ?
C39 C38 C37 124.7(8) . . ?
C38 C39 C40 119.6(8) . . ?
C38 C39 H39 120.2 . . ?
C40 C39 H39 120.2 . . ?
C39 C40 C35 118.4(7) . . ?
C39 C40 Ir2 126.9(7) . . ?
C35 C40 Ir2 114.7(5) . . ?
N6 C41 C42 122.9(8) . . ?
N6 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C41 C42 C43 119.3(8) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C44 C43 C42 117.7(8) . . ?
C44 C43 C46 120.6(9) . . ?
C42 C43 C46 121.7(9) . . ?
C43 C44 C45 120.1(8) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
N6 C45 C44 122.1(8) . . ?
N6 C45 C47 111.0(7) . . ?
C44 C45 C47 126.9(8) . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C52 118.3(8) . . ?
C48 C47 C45 124.4(8) . . ?
C52 C47 C45 117.3(7) . . ?
F7 C48 C49 116.4(8) . . ?
F7 C48 C47 120.5(8) . . ?
C49 C48 C47 123.1(9) . . ?
C50 C49 C48 116.0(9) . . ?
C50 C49 H49 122.0 . . ?
C48 C49 H49 122.0 . . ?
F8 C50 C51 120.2(10) . . ?
F8 C50 C49 116.7(9) . . ?
C51 C50 C49 123.0(9) . . ?
C50 C51 C52 120.8(9) . . ?
C50 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C51 C52 C47 118.6(8) . . ?
C51 C52 Ir2 128.5(7) . . ?
C47 C52 Ir2 112.8(6) . . ?
N7 C53 N8 111.0(7) . . ?
N7 C53 C56 119.8(7) . . ?
N8 C53 C56 129.1(7) . . ?
C55 C54 N8 106.8(8) . . ?
C55 C54 H54 126.6 . . ?
N8 C54 H54 126.6 . . ?
C54 C55 N7 108.7(8) . . ?
C54 C55 H55 125.7 . . ?
N7 C55 H55 125.7 . . ?
O4 C56 O3 125.6(8) . . ?
O4 C56 C53 119.9(7) . . ?
O3 C56 C53 114.6(7) . . ?
Cl3 C57 Cl2 113.9(9) . . ?
Cl3 C57 Cl1 110.8(9) . . ?
Cl2 C57 Cl1 107.4(8) . . ?
Cl3 C57 H57 108.2 . . ?
Cl2 C57 H57 108.2 . . ?
Cl1 C57 H57 108.2 . . ?
Cl4 C58 Cl6 110.4(7) . . ?
Cl4 C58 Cl5 107.7(8) . . ?
Cl6 C58 Cl5 112.3(9) . . ?
Cl4 C58 H58 108.8 . . ?
Cl6 C58 H58 108.8 . . ?
Cl5 C58 H58 108.8 . . ?
Cl9 C59 Cl8 108.1(12) . . ?
Cl9 C59 Cl7 110.2(11) . . ?
Cl8 C59 Cl7 107.9(9) . . ?
Cl9 C59 H59 110.2 . . ?
Cl8 C59 H59 110.2 . . ?
Cl7 C59 H59 110.2 . . ?
Cl10 C60 Cl11 120.6(11) . . ?
Cl10 C60 Cl12 110.4(9) . . ?
Cl11 C60 Cl12 99.6(12) . . ?
Cl10 C60 H60 108.5 . . ?
Cl11 C60 H60 108.5 . . ?
Cl12 C60 H60 108.5 . . ?
Cl15 C61 Cl14 110.6(10) . . ?
Cl15 C61 Cl13 108.2(10) . . ?
Cl14 C61 Cl13 108.8(10) . . ?
Cl15 C61 H61 109.7 . . ?
Cl14 C61 H61 109.7 . . ?
Cl13 C61 H61 109.7 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         3.797
_refine_diff_density_min         -4.279
_refine_diff_density_rms         0.244
