# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_bww17506
_database_code_depnum_ccdc_archive 'CCDC 1813486'
loop_
_audit_author_name
_audit_author_address
'Chen Zhang' 'Tsinghua University'
_audit_update_record             
;
2017-12-27 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_audit_creation_date             2017-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H21 Ir N7, C32 H12 B F24'
_chemical_formula_sum            'C58 H33 B F24 Ir N7'
_chemical_formula_weight         1486.92
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.542(4)
_cell_length_b                   18.562(4)
_cell_length_c                   18.887(4)
_cell_angle_alpha                69.85(3)
_cell_angle_beta                 89.40(3)
_cell_angle_gamma                89.17(3)
_cell_volume                     5773(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17604
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.1484
_shelx_estimated_absorpt_T_max   1.0000
_shelx_estimated_absorpt_T_min   0.6881
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.711
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2912
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0587
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            71313
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.512
_diffrn_reflns_theta_min         1.148
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                24108
_reflns_number_total             26352
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.213
_refine_diff_density_min         -4.154
_refine_diff_density_rms         0.389
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1639
_refine_ls_number_reflns         26352
_refine_ls_number_restraints     2281
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.1026
_refine_ls_restrained_S_all      1.177
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1656P)²+49.7430P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2821
_refine_ls_wR_factor_ref         0.3096
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C1-C00R
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00C(H00C), C00K(H00K), C00O(H00O), C00Q(H00Q), C00U(H00U),
 C00V(H00V), C00X(H00X), C00Z(H00Z), C011(H011), C012(H012), C019(H019),
 C01F(H01F), C01G(H01G), C01N(H01N), C01Q(H01Q), C01S(H01S), C01U(H01U),
 C01V(H01V), C021(H021), C022(H022), C024(H024), C027(H027), C02A(H02A),
 C02G(H02G), C02J(H02J), C02L(H02L), C02P(H02P), C02Q(H02Q), C030(H030),
 C034(H034), C038(H038), C039(H039), C03G(H03G), C03J(H03J), C03O(H03O),
 C03S(H03S), C03T(H03T), C03U(H03U), C03X(H03X), C03Y(H03Y), C03Z(H03Z),
 C041(H041), C043(H043), C046(H046), C047(H047), C048(H048), C049(H049),
 C04B(H04B), C04C(H04C), C04G(H04G), C04I(H04I), C04M(H04M), C04O(H04O),
 C04P(H04P), C04R(H04R), C04S(H04S), C04T(H04T), C04U(H04U), C04V(H04V),
 C04X(H04X), C04Y(H04Y), C04Z(H04Z), C051(H051), C055(H055), C056(H056)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.24202(2) 0.75405(2) 0.74020(2) 0.03710(13) Uani 1 1 d . U . . .
Ir02 Ir 0.23925(2) 0.25625(3) -0.24178(3) 0.04983(16) Uani 1 1 d . U . . .
F003 F 0.9286(5) 0.1618(5) 1.0293(4) 0.0632(18) Uani 1 1 d . U . . .
F004 F 0.8787(5) 0.4159(5) 0.4385(4) 0.0667(19) Uani 1 1 d . U . . .
F005 F 0.5130(5) 0.3051(5) 0.5529(4) 0.0662(19) Uani 1 1 d . U . . .
F006 F 0.9049(6) 0.4569(5) 0.8903(5) 0.083(2) Uani 1 1 d . U . . .
C007 C 0.5178(6) 0.3727(6) 0.7023(6) 0.0394(18) Uani 1 1 d . U . . .
H007 H 0.4716 0.3993 0.6925 0.047 Uiso 1 1 calc R . . . .
F008 F 0.9420(5) 0.0998(5) 0.9529(5) 0.072(2) Uani 1 1 d . U . . .
C009 C 0.5545(5) 0.3509(6) 0.6474(5) 0.0362(17) Uani 1 1 d . U . . .
F00A F 0.4521(5) 0.3995(6) 0.5647(5) 0.078(2) Uani 1 1 d . U . . .
F00B F 0.9170(6) 0.4780(5) 0.7745(5) 0.085(2) Uani 1 1 d . U . . .
C00C C 0.6888(6) 0.1168(7) 0.8661(6) 0.045(2) Uani 1 1 d . U . . .
H00C H 0.7061 0.1398 0.8995 0.054 Uiso 1 1 calc R . . . .
F00D F 1.0216(5) 0.1868(6) 0.9501(5) 0.072(2) Uani 1 1 d . U . . .
F00E F 0.5472(5) 0.2645(6) 0.0495(5) 0.081(2) Uani 1 1 d . U . . .
F00F F 0.3350(6) 0.5306(5) 0.0796(6) 0.090(3) Uani 1 1 d . U . . .
F00G F 0.2563(6) -0.0425(5) 0.5427(5) 0.082(2) Uani 1 1 d . U . . .
F00H F -0.0317(5) 0.3060(6) 0.0791(6) 0.081(2) Uani 1 1 d . U . . .
F00I F 0.4969(6) 0.0781(6) 0.5125(6) 0.095(3) Uani 1 1 d . U . . .
F00J F 0.9444(6) 0.1368(6) 0.5384(6) 0.085(2) Uani 1 1 d . U . . .
C00K C 0.2926(5) 0.3608(5) 0.3223(5) 0.0338(17) Uani 1 1 d . U . . .
H00K H 0.3435 0.3591 0.3087 0.041 Uiso 1 1 calc R . . . .
C00L C 0.2387(5) 0.3179(5) 0.2985(5) 0.0328(16) Uani 1 1 d . U . . .
C00M C 0.8521(6) 0.3372(6) 0.5637(6) 0.0403(18) Uani 1 1 d . U . . .
F00N F 0.7973(5) 0.4568(5) 0.4995(5) 0.080(2) Uani 1 1 d . U . . .
C00O C 0.6238(5) 0.3105(5) 0.6633(5) 0.0329(17) Uani 1 1 d . U . . .
H00O H 0.6463 0.2946 0.6263 0.039 Uiso 1 1 calc R . . . .
F00P F 0.5637(5) 0.4141(6) 0.5175(5) 0.079(2) Uani 1 1 d . U . . .
C00Q C 0.8386(6) 0.1912(6) 0.6714(6) 0.0388(18) Uani 1 1 d . U . . .
H00Q H 0.8345 0.1417 0.7062 0.047 Uiso 1 1 calc R . . . .
C00R C 0.6485(8) 0.0464(8) 0.8949(8) 0.064(3) Uani 1 1 d D U . . .
N00S N 0.3783(5) 0.2027(5) -0.2910(6) 0.0434(17) Uani 1 1 d . U . . .
N00T N 0.1406(6) 0.8241(5) 0.7197(5) 0.0470(19) Uani 1 1 d . U . . .
C00U C 0.8004(5) 0.3225(6) 0.6253(5) 0.0350(17) Uani 1 1 d . U . . .
H00U H 0.7707 0.3628 0.6294 0.042 Uiso 1 1 calc R . . . .
C00V C 0.6222(5) 0.3152(5) 0.7867(5) 0.0356(17) Uani 1 1 d . U . . .
H00V H 0.6441 0.3039 0.8339 0.043 Uiso 1 1 calc R . . . .
C00W C 0.5520(6) 0.3536(6) 0.7727(6) 0.0441(19) Uani 1 1 d . U . . .
C00X C 0.1643(5) 0.3223(6) 0.3238(5) 0.0366(18) Uani 1 1 d . U . . .
H00X H 0.1270 0.2937 0.3111 0.044 Uiso 1 1 calc R . . . .
F00Y F 0.3115(6) 0.4985(6) -0.0122(6) 0.093(3) Uani 1 1 d . U . . .
C00Z C 0.1976(6) 0.1597(6) 0.2061(6) 0.0376(18) Uani 1 1 d . U . . .
H00Z H 0.2336 0.1228 0.2315 0.045 Uiso 1 1 calc R . . . .
C011 C 0.3278(6) 0.3730(6) 0.1484(5) 0.0389(19) Uani 1 1 d . U . . .
H011 H 0.2940 0.4050 0.1622 0.047 Uiso 1 1 calc R . . . .
C012 C 0.3837(6) 0.2494(6) 0.1702(5) 0.0406(19) Uani 1 1 d . U . . .
H012 H 0.3879 0.1974 0.1985 0.049 Uiso 1 1 calc R . . . .
C013 C 0.8914(6) 0.2062(7) 0.6108(6) 0.0444(19) Uani 1 1 d . U . . .
C014 C 0.7030(5) 0.1523(6) 0.7887(6) 0.0359(17) Uani 1 1 d . U . . .
F015 F 0.0340(6) 0.3923(6) 0.0985(6) 0.093(3) Uani 1 1 d . U . . .
N016 N 0.3487(5) 0.2160(5) -0.2290(5) 0.0417(17) Uani 1 1 d . U . . .
C017 C 0.7926(5) 0.2502(6) 0.6794(5) 0.0339(16) Uani 1 1 d . U . . .
F018 F 0.4003(5) 0.4272(6) 0.3864(6) 0.082(2) Uani 1 1 d . U . . .
C019 C 0.8423(6) 0.2075(6) 0.8605(6) 0.0396(19) Uani 1 1 d . U . . .
H019 H 0.8379 0.1560 0.8657 0.048 Uiso 1 1 calc R . . . .
F01A F 0.9121(6) 0.4564(6) 0.5239(6) 0.087(3) Uani 1 1 d . U . . .
C01B C 0.6605(5) 0.2932(5) 0.7324(5) 0.0328(16) Uani 1 1 d . U . . .
C01C C 0.8586(8) 0.4159(8) 0.5077(7) 0.055(2) Uani 1 1 d . U . . .
C01D C 0.3024(5) 0.1848(5) 0.3290(5) 0.0330(16) Uani 1 1 d . U . . .
N01E N 0.2367(5) 0.7312(5) 0.8525(5) 0.0449(18) Uani 1 1 d . U . . .
C01F C 0.2537(6) 0.1293(6) 0.3740(6) 0.042(2) Uani 1 1 d . U . . .
H01F H 0.2028 0.1307 0.3603 0.050 Uiso 1 1 calc R . . . .
C01G C 0.0899(6) 0.1961(6) 0.1210(6) 0.0402(19) Uani 1 1 d . U . . .
H01G H 0.0542 0.1844 0.0907 0.048 Uiso 1 1 calc R . . . .
N01H N 0.2842(6) 0.8673(6) 0.7189(6) 0.051(2) Uani 1 1 d . U . . .
F01I F 0.4971(6) 0.1929(6) 0.4539(6) 0.089(3) Uani 1 1 d . U . . .
C01J C 0.7940(5) 0.2602(6) 0.8117(5) 0.0355(17) Uani 1 1 d . U . . .
F01K F 0.4258(6) 0.5248(6) 0.0167(7) 0.101(3) Uani 1 1 d . U . . .
N01L N 0.2806(6) 0.3722(7) -0.2791(8) 0.061(2) Uani 1 1 d . U . . .
F01M F 0.8084(6) 0.4841(5) 0.8204(7) 0.087(2) Uani 1 1 d . U . . .
C01N C 0.4259(7) 0.3578(7) 0.0630(6) 0.051(2) Uani 1 1 d . U . . .
H01N H 0.4569 0.3783 0.0208 0.061 Uiso 1 1 calc R . . . .
N01O N 0.2064(5) 0.6625(5) 0.8929(5) 0.0457(18) Uani 1 1 d . U . . .
C01P C 0.3316(5) 0.2940(5) 0.1926(5) 0.0343(17) Uani 1 1 d . U . . .
C01Q C 0.6732(6) 0.1163(6) 0.7432(6) 0.0405(19) Uani 1 1 d . U . . .
H01Q H 0.6809 0.1380 0.6914 0.049 Uiso 1 1 calc R . . . .
C01R C 0.1433(6) 0.1408(6) 0.1621(7) 0.045(2) Uani 1 1 d . U . . .
C01S C 0.1969(6) 0.4093(6) 0.3869(6) 0.0400(19) Uani 1 1 d . U . . .
H01S H 0.1829 0.4401 0.4147 0.048 Uiso 1 1 calc R . . . .
C01T C 0.1426(6) 0.3665(7) 0.3666(6) 0.045(2) Uani 1 1 d . U . . .
C01U C 0.6210(8) 0.0130(8) 0.8449(8) 0.059(3) Uani 1 1 d . U . . .
H01U H 0.5956 -0.0335 0.8627 0.071 Uiso 1 1 calc R . . . .
C01V C 0.9076(6) 0.3066(7) 0.8938(6) 0.043(2) Uani 1 1 d . U . . .
H01V H 0.9447 0.3213 0.9208 0.052 Uiso 1 1 calc R . . . .
F01W F 0.1702(7) 0.0458(8) 0.5154(8) 0.119(4) Uani 1 1 d . U . . .
N01X N 0.0772(6) 0.2322(8) -0.2426(7) 0.064(2) Uani 1 1 d . U . . .
C01Y C 0.2001(5) 0.2322(5) 0.2133(5) 0.0328(16) Uani 1 1 d . U . . .
C01Z C 0.6316(8) 0.0486(7) 0.7710(8) 0.058(2) Uani 1 1 d . U . . .
F020 F 0.0560(6) 0.3475(7) 0.4661(6) 0.098(3) Uani 1 1 d . U . . .
C021 C 0.4379(7) 0.6558(8) 0.6721(7) 0.055(2) Uani 1 1 d . U . . .
H021 H 0.4549 0.6572 0.6249 0.066 Uiso 1 1 calc R . . . .
C022 C 0.3786(5) 0.1806(5) 0.3535(5) 0.0344(17) Uani 1 1 d . U . . .
H022 H 0.4131 0.2171 0.3254 0.041 Uiso 1 1 calc R . . . .
C023 C 0.8982(6) 0.2281(7) 0.9027(6) 0.0431(19) Uani 1 1 d . U . . .
C024 C 0.8975(6) 0.2786(6) 0.5570(6) 0.044(2) Uani 1 1 d . U . . .
H024 H 0.9316 0.2876 0.5169 0.052 Uiso 1 1 calc R . . . .
F025 F 0.5330(6) 0.1171(8) 0.4013(7) 0.105(3) Uani 1 1 d . U . . .
C026 C 0.3276(6) 0.2150(6) -0.3528(7) 0.044(2) Uani 1 1 d . U . . .
C027 C 0.3552(7) 0.0673(7) 0.4616(7) 0.051(2) Uani 1 1 d . U . . .
H027 H 0.3722 0.0278 0.5042 0.061 Uiso 1 1 calc R . . . .
N028 N 0.1293(6) 0.2901(7) -0.2624(7) 0.058(2) Uani 1 1 d . U . . .
N029 N 0.2276(7) 0.9226(6) 0.7067(6) 0.057(2) Uani 1 1 d . U . . .
C02A C 0.1466(5) 0.2866(6) 0.1718(5) 0.0359(18) Uani 1 1 d . U . . .
H02A H 0.1475 0.3358 0.1741 0.043 Uiso 1 1 calc R . . . .
N02B N 0.2569(5) 0.7632(5) 0.6310(5) 0.0428(18) Uani 1 1 d . U . . .
N02C N 0.3263(5) 0.7333(6) 0.6167(5) 0.0441(17) Uani 1 1 d . U . . .
C02D C 0.2712(6) 0.4056(6) 0.3656(6) 0.0407(18) Uani 1 1 d . U . . .
C02E C 0.0915(6) 0.2695(6) 0.1267(6) 0.0411(19) Uani 1 1 d . U . . .
C02F C 0.1508(8) 0.8994(7) 0.7057(7) 0.054(2) Uani 1 1 d . U . . .
C02G C 0.3504(8) 0.2031(8) -0.4178(8) 0.057(2) Uani 1 1 d . U . . .
H02G H 0.4000 0.1879 -0.4242 0.069 Uiso 1 1 calc R . . . .
F02H F 0.0541(6) 0.3554(6) 0.0078(6) 0.101(3) Uani 1 1 d . U . . .
C02I C 0.3744(7) 0.4043(7) 0.0836(7) 0.051(2) Uani 1 1 d . U . . .
C02J C 0.2360(9) 0.2706(10) -0.0168(9) 0.070(3) Uani 1 1 d . U . . .
H02J H 0.2270 0.2423 0.0337 0.084 Uiso 1 1 calc R . . . .
C02K C 0.3716(6) 0.6930(7) 0.6808(6) 0.046(2) Uani 1 1 d . U . . .
C02L C 0.1595(7) 0.6108(7) 0.7296(7) 0.051(2) Uani 1 1 d . U . . .
H02L H 0.1646 0.6295 0.6774 0.062 Uiso 1 1 calc R . . . .
F02M F 0.0351(6) 0.4412(7) 0.3755(7) 0.100(3) Uani 1 1 d . U . . .
C02N C 0.4039(7) 0.1219(7) 0.4201(6) 0.046(2) Uani 1 1 d . U . . .
C02P C 0.1440(7) 0.5486(7) 0.8855(8) 0.055(3) Uani 1 1 d . U . . .
H02P H 0.1399 0.5271 0.9376 0.067 Uiso 1 1 calc R . . . .
C02Q C 0.3843(6) 0.6555(7) 0.8117(6) 0.045(2) Uani 1 1 d . U . . .
H02Q H 0.3672 0.6542 0.8588 0.054 Uiso 1 1 calc R . . . .
F02R F 0.1807(7) 0.0124(6) 0.2083(7) 0.099(3) Uani 1 1 d . U . . .
C02S C 0.0373(9) 0.3306(9) 0.0803(9) 0.068(2) Uani 1 1 d . U . . .
F02T F 0.4556(6) 0.1952(7) 0.0416(7) 0.096(3) Uani 1 1 d . U . . .
N02V N 0.2828(6) 0.4046(7) -0.2267(8) 0.067(2) Uani 1 1 d . U . . .
C02W C 0.5207(8) 0.3698(8) 0.5708(7) 0.056(2) Uani 1 1 d . U . . .
F02X F 1.0116(6) 0.1443(6) 0.6273(7) 0.094(3) Uani 1 1 d . U . . .
F02Y F 0.1915(7) -0.0241(7) 0.4447(6) 0.109(3) Uani 1 1 d . U . . .
F02Z F 0.5464(7) 0.3519(8) 0.8987(7) 0.112(3) Uani 1 1 d . U . . .
C030 C 0.8053(6) 0.3389(6) 0.8040(6) 0.0390(19) Uani 1 1 d . U . . .
H030 H 0.7749 0.3769 0.7711 0.047 Uiso 1 1 calc R . . . .
F031 F 0.0146(6) 0.3377(7) 0.3642(7) 0.102(3) Uani 1 1 d . U . . .
C032 C 0.3430(5) 0.6970(6) 0.7482(6) 0.0362(18) Uani 1 1 d . U . . .
C033 C 0.1789(6) 0.6157(6) 0.8531(6) 0.044(2) Uani 1 1 d . U . . .
C034 C 0.2111(7) 0.6522(7) 0.9664(6) 0.050(2) Uani 1 1 d . U . . .
H034 H 0.1957 0.6090 1.0059 0.060 Uiso 1 1 calc R . . . .
F035 F 0.9162(7) 0.0712(6) 0.6453(7) 0.104(3) Uani 1 1 d . U . . .
C036 C 0.2789(7) 0.0712(7) 0.4394(7) 0.052(2) Uani 1 1 d . U . . .
C037 C 0.4836(10) 0.2305(10) 0.0836(10) 0.077(3) Uani 1 1 d . U . . .
C038 C 0.1141(8) 0.5118(8) 0.8394(8) 0.059(3) Uani 1 1 d . U . . .
H038 H 0.0891 0.4654 0.8609 0.071 Uiso 1 1 calc R . . . .
C039 C 0.4511(7) 0.1755(7) -0.2758(8) 0.054(2) Uani 1 1 d . U . . .
H039 H 0.4844 0.1634 -0.3088 0.065 Uiso 1 1 calc R . . . .
C03A C 0.8736(9) 0.4422(8) 0.8314(9) 0.063(2) Uani 1 1 d . U . . .
F03B F 0.3209(7) 0.5238(7) 0.3578(8) 0.112(3) Uani 1 1 d . U . . .
F03C F 0.5111(7) 0.1696(7) 0.1446(7) 0.110(3) Uani 1 1 d . U . . .
F03D F 0.0776(7) 0.0381(7) 0.1501(8) 0.111(3) Uani 1 1 d . U . . .
N03E N 0.2401(6) 0.2838(8) -0.1401(7) 0.066(2) Uani 1 1 d . U . . .
B03F B 0.2696(6) 0.2571(6) 0.2584(6) 0.0335(17) Uani 1 1 d . U . . .
C03G C 0.3320(8) 0.7425(8) 0.5440(7) 0.055(2) Uani 1 1 d . U . . .
H03G H 0.3730 0.7271 0.5209 0.066 Uiso 1 1 calc R . . . .
C03H C 0.3676(10) 0.4882(9) 0.0367(10) 0.077(3) Uani 1 1 d . U . . .
F03I F 0.4466(7) 0.3575(8) 0.8475(7) 0.116(3) Uani 1 1 d . U . . .
C03J C 0.1210(7) 0.5423(7) 0.7647(8) 0.056(2) Uani 1 1 d . U . . .
H03J H 0.0994 0.5172 0.7350 0.067 Uiso 1 1 calc R . . . .
C03K C 0.1905(7) 0.1503(9) -0.2004(7) 0.059(3) Uani 1 1 d . U . . .
C03L C 0.8618(6) 0.3594(6) 0.8455(6) 0.0425(19) Uani 1 1 d . U . . .
C03M C 0.1443(11) 0.0673(9) 0.1544(11) 0.078(3) Uani 1 1 d . U . . .
C03N C 0.2638(7) 0.3544(9) -0.1502(9) 0.065(2) Uani 1 1 d . U . . .
C03O C 0.4503(7) 0.6160(7) 0.8065(7) 0.053(2) Uani 1 1 d . U . . .
H03O H 0.4769 0.5886 0.8500 0.064 Uiso 1 1 calc R . . . .
C03P C 0.1905(6) 0.6514(6) 0.7719(6) 0.0412(19) Uani 1 1 d . U . . .
C03Q C 0.4311(7) 0.2801(7) 0.1057(6) 0.050(2) Uani 1 1 d . U . . .
C03S C 0.0699(8) 0.8033(8) 0.7183(8) 0.057(3) Uani 1 1 d . U . . .
H03S H 0.0594 0.7517 0.7285 0.069 Uiso 1 1 calc R . . . .
C03T C 0.4664(7) 0.1693(8) -0.2026(8) 0.057(3) Uani 1 1 d . U . . .
H03T H 0.5114 0.1512 -0.1766 0.069 Uiso 1 1 calc R . . . .
C03U C 0.4773(7) 0.6168(8) 0.7361(7) 0.057(2) Uani 1 1 d . U . . .
H03U H 0.5222 0.5908 0.7330 0.068 Uiso 1 1 calc R . . . .
C03V C 0.0644(9) 0.3684(10) 0.3928(10) 0.072(3) Uani 1 1 d . U . . .
C03X C 0.3127(8) 0.4919(9) -0.2725(9) 0.068(3) Uani 1 1 d . U . . .
H03X H 0.3229 0.5310 -0.2538 0.082 Uiso 1 1 calc R . . . .
C03Y C 0.2425(8) 0.7164(8) 0.9734(7) 0.057(3) Uani 1 1 d . U . . .
H03Y H 0.2520 0.7253 1.0180 0.069 Uiso 1 1 calc R . . . .
C03Z C 0.2217(7) 0.7918(7) 0.5654(6) 0.046(2) Uani 1 1 d . U . . .
H03Z H 0.1745 0.8166 0.5585 0.055 Uiso 1 1 calc R . . . .
C040 C 0.3297(9) 0.4477(10) 0.3909(10) 0.071(2) Uani 1 1 d . U . . .
C041 C 0.2946(8) 0.2152(8) -0.4747(8) 0.059(3) Uani 1 1 d . U . . .
H041 H 0.3086 0.2093 -0.5200 0.071 Uiso 1 1 calc R . . . .
C042 C 0.5128(11) 0.3736(11) 0.8336(10) 0.081(3) Uani 1 1 d . U . . .
C043 C 0.0908(10) 0.9510(9) 0.6892(9) 0.075(3) Uani 1 1 d . U . . .
H043 H 0.0984 1.0029 0.6803 0.090 Uiso 1 1 calc R . . . .
C045 C 0.9421(9) 0.1425(9) 0.6062(10) 0.069(2) Uani 1 1 d . U . . .
C046 C 0.2224(8) 0.2348(8) -0.4653(8) 0.061(3) Uani 1 1 d . U . . .
H046 H 0.1867 0.2410 -0.5030 0.073 Uiso 1 1 calc R . . . .
C047 C 0.2650(8) 0.7798(8) 0.5077(7) 0.055(2) Uani 1 1 d . U . . .
H047 H 0.2525 0.7933 0.4570 0.066 Uiso 1 1 calc R . . . .
C048 C 0.0062(8) 0.2651(10) -0.2662(9) 0.073(3) Uani 1 1 d . U . . .
H048 H -0.0388 0.2379 -0.2615 0.087 Uiso 1 1 calc R . . . .
C049 C 0.3184(8) 0.4930(9) -0.3421(9) 0.066(3) Uani 1 1 d . U . . .
H049 H 0.3329 0.5352 -0.3833 0.079 Uiso 1 1 calc R . . . .
F04A F 0.5223(8) 0.4470(8) 0.8251(7) 0.119(3) Uani 1 1 d . U . . .
C04B C 0.2581(10) 0.3413(11) -0.0376(11) 0.087(4) Uani 1 1 d . U . . .
H04B H 0.2623 0.3593 0.0025 0.104 Uiso 1 1 calc R . . . .
C04C C 0.2593(10) 0.9954(9) 0.6969(9) 0.073(3) Uani 1 1 d . U . . .
H04C H 0.2339 1.0419 0.6884 0.087 Uiso 1 1 calc R . . . .
C04D C 0.1074(8) 0.1584(9) -0.2092(8) 0.063(2) Uani 1 1 d . U . . .
C04E C 0.4831(10) 0.1256(11) 0.4442(10) 0.075(3) Uani 1 1 d . U . . .
C04G C 0.2214(9) 0.0792(9) -0.1667(8) 0.065(3) Uani 1 1 d . U . . .
H04G H 0.2740 0.0729 -0.1617 0.078 Uiso 1 1 calc R . . . .
F04H F 0.1800(8) 0.0626(7) 0.0958(8) 0.117(3) Uani 1 1 d . U . . .
C04I C 0.2573(7) 0.7648(7) 0.9016(7) 0.052(2) Uani 1 1 d . U . . .
H04I H 0.2782 0.8134 0.8890 0.062 Uiso 1 1 calc R . . . .
B04J B 0.7379(6) 0.2371(6) 0.7541(6) 0.0328(17) Uani 1 1 d . U . . .
C04L C 0.2549(7) 0.2374(6) -0.3404(7) 0.046(2) Uani 1 1 d . U . . .
C04M C 0.2012(7) 0.2460(7) -0.3978(7) 0.050(2) Uani 1 1 d . U . . .
H04M H 0.1510 0.2592 -0.3910 0.060 Uiso 1 1 calc R . . . .
C04N C 0.9477(7) 0.1707(8) 0.9569(7) 0.053(2) Uani 1 1 d . U . . .
C04O C 0.4018(7) 0.1953(7) -0.1746(8) 0.055(2) Uani 1 1 d . U . . .
H04O H 0.3963 0.1977 -0.1265 0.066 Uiso 1 1 calc R . . . .
C04P C 0.2741(10) 0.3883(12) -0.0968(11) 0.087(4) Uani 1 1 d . U . . .
H04P H 0.2904 0.4380 -0.1053 0.104 Uiso 1 1 calc R . . . .
C04R C 0.0904(8) 0.3541(10) -0.2940(9) 0.066(3) Uani 1 1 d . U . . .
H04R H 0.1119 0.4026 -0.3128 0.079 Uiso 1 1 calc R . . . .
C04S C 0.0114(9) 0.8548(9) 0.7024(9) 0.071(3) Uani 1 1 d . U . . .
H04S H -0.0384 0.8378 0.7033 0.085 Uiso 1 1 calc R . . . .
C04T C 0.0113(9) 0.3394(10) -0.2957(9) 0.072(3) Uani 1 1 d . U . . .
H04T H -0.0281 0.3749 -0.3138 0.087 Uiso 1 1 calc R . . . .
C04U C 0.2997(8) 0.4230(9) -0.3451(10) 0.067(3) Uani 1 1 d . U . . .
H04U H 0.3004 0.4120 -0.3896 0.080 Uiso 1 1 calc R . . . .
C04V C 0.0937(10) 0.0236(11) -0.1513(9) 0.079(3) Uani 1 1 d . U . . .
H04V H 0.0636 -0.0199 -0.1367 0.095 Uiso 1 1 calc R . . . .
C04X C 0.0234(11) 0.9246(10) 0.6867(10) 0.084(4) Uani 1 1 d . U . . .
H04X H -0.0175 0.9589 0.6727 0.101 Uiso 1 1 calc R . . . .
C04Y C 0.3497(9) 0.9006(8) 0.7168(8) 0.062(3) Uani 1 1 d . U . . .
H04Y H 0.3964 0.8748 0.7234 0.075 Uiso 1 1 calc R . . . .
C04Z C 0.0587(10) 0.0960(10) -0.1848(9) 0.077(3) Uani 1 1 d . U . . .
H04Z H 0.0061 0.1018 -0.1904 0.093 Uiso 1 1 calc R . . . .
C051 C 0.3423(10) 0.9800(9) 0.7034(9) 0.074(3) Uani 1 1 d . U . . .
H051 H 0.3811 1.0148 0.6996 0.089 Uiso 1 1 calc R . . . .
C055 C 0.1735(10) 0.0150(10) -0.1392(9) 0.077(3) Uani 1 1 d . U . . .
H055 H 0.1942 -0.0332 -0.1132 0.092 Uiso 1 1 calc R . . . .
C056 C 0.2263(9) 0.2393(11) -0.0718(10) 0.076(3) Uani 1 1 d . U . . .
H056 H 0.2107 0.1889 -0.0606 0.091 Uiso 1 1 calc R . . . .
F057 F 0.3213(6) 0.4451(7) 0.4617(6) 0.095(3) Uani 1 1 d . U . . .
C5 C 0.6065(13) 0.0175(12) 0.7100(13) 0.099(3) Uani 1 1 d . U . . .
F6 F 0.5708(8) 0.0593(7) 0.6585(7) 0.111(3) Uani 1 1 d . U . . .
C10 C 0.2210(12) 0.0139(11) 0.4866(11) 0.087(3) Uani 1 1 d . U . . .
F11 F 0.6208(9) -0.0517(8) 0.7238(8) 0.130(3) Uani 1 1 d . U . . .
F16 F 0.5340(9) -0.0244(8) 0.7455(9) 0.136(3) Uani 1 1 d . U . . .
C1 C 0.6481(17) -0.0006(16) 0.9774(11) 0.124(4) Uani 1 1 d D U . . .
F58 F 0.6775(10) 0.0393(10) 1.0192(9) 0.140(4) Uani 1 1 d . U . . .
F59 F 0.5954(10) -0.0447(10) 1.0004(9) 0.151(4) Uani 1 1 d . U . . .
F60 F 0.5916(11) 0.0513(10) 1.0048(9) 0.155(4) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 N00T 2.146(9) . ?
Ir01 N01E 2.015(9) . ?
Ir01 N01H 2.142(10) . ?
Ir01 N02B 2.025(9) . ?
Ir01 C032 2.031(10) . ?
Ir01 C03P 2.015(11) . ?
Ir02 N016 2.036(9) . ?
Ir02 N01L 2.156(12) . ?
Ir02 N028 2.019(10) . ?
Ir02 N03E 2.150(11) . ?
Ir02 C03K 2.046(14) . ?
Ir02 C04L 2.025(12) . ?
F003 C04N 1.359(15) . ?
F004 C01C 1.350(14) . ?
F005 C02W 1.363(16) . ?
F006 C03A 1.356(16) . ?
C007 H007 0.9300 . ?
C007 C009 1.387(14) . ?
C007 C00W 1.392(15) . ?
F008 C04N 1.348(15) . ?
C009 C00O 1.398(13) . ?
C009 C02W 1.493(14) . ?
F00A C02W 1.306(16) . ?
F00B C03A 1.298(17) . ?
C00C H00C 0.9300 . ?
C00C C00R 1.426(17) . ?
C00C C014 1.403(14) . ?
F00D C04N 1.329(15) . ?
F00E C037 1.335(17) . ?
F00F C03H 1.42(2) . ?
F00G C10 1.35(2) . ?
F00H C02S 1.304(17) . ?
F00I C04E 1.310(19) . ?
F00J C045 1.322(18) . ?
C00K H00K 0.9300 . ?
C00K C00L 1.417(12) . ?
C00K C02D 1.399(14) . ?
C00L C00X 1.395(13) . ?
C00L B03F 1.645(15) . ?
C00M C00U 1.419(13) . ?
C00M C01C 1.486(17) . ?
C00M C024 1.380(15) . ?
F00N C01C 1.286(16) . ?
C00O H00O 0.9300 . ?
C00O C01B 1.394(12) . ?
F00P C02W 1.301(16) . ?
C00Q H00Q 0.9300 . ?
C00Q C013 1.418(15) . ?
C00Q C017 1.399(14) . ?
C00R C01U 1.389(19) . ?
C00R C1 1.500(17) . ?
N00S N016 1.373(13) . ?
N00S C026 1.428(14) . ?
N00S C039 1.363(15) . ?
N00T C02F 1.345(15) . ?
N00T C03S 1.308(16) . ?
C00U H00U 0.9300 . ?
C00U C017 1.387(13) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.394(15) . ?
C00V C01B 1.391(14) . ?
C00W C042 1.486(18) . ?
C00X H00X 0.9300 . ?
C00X C01T 1.384(15) . ?
F00Y C03H 1.322(19) . ?
C00Z H00Z 0.9300 . ?
C00Z C01R 1.397(13) . ?
C00Z C01Y 1.400(13) . ?
C011 H011 0.9300 . ?
C011 C01P 1.417(13) . ?
C011 C02I 1.416(15) . ?
C012 H012 0.9300 . ?
C012 C01P 1.383(15) . ?
C012 C03Q 1.419(14) . ?
C013 C024 1.383(16) . ?
C013 C045 1.494(17) . ?
C014 C01Q 1.369(13) . ?
C014 B04J 1.610(14) . ?
F015 C02S 1.304(18) . ?
N016 C04O 1.344(14) . ?
C017 B04J 1.647(14) . ?
F018 C040 1.301(18) . ?
C019 H019 0.9300 . ?
C019 C01J 1.377(14) . ?
C019 C023 1.408(13) . ?
F01A C01C 1.313(15) . ?
C01B B04J 1.665(14) . ?
C01D C01F 1.386(13) . ?
C01D C022 1.410(13) . ?
C01D B03F 1.635(13) . ?
N01E N01O 1.354(13) . ?
N01E C04I 1.339(15) . ?
C01F H01F 0.9300 . ?
C01F C036 1.402(15) . ?
C01G H01G 0.9300 . ?
C01G C01R 1.404(15) . ?
C01G C02E 1.402(15) . ?
N01H N029 1.381(15) . ?
N01H C04Y 1.306(17) . ?
F01I C04E 1.35(2) . ?
C01J C030 1.434(14) . ?
C01J B04J 1.641(13) . ?
F01K C03H 1.217(18) . ?
N01L N02V 1.325(16) . ?
N01L C04U 1.32(2) . ?
F01M C03A 1.351(19) . ?
C01N H01N 0.9300 . ?
C01N C02I 1.385(18) . ?
C01N C03Q 1.391(16) . ?
N01O C033 1.421(15) . ?
N01O C034 1.338(15) . ?
C01P B03F 1.613(14) . ?
C01Q H01Q 0.9300 . ?
C01Q C01Z 1.397(16) . ?
C01R C03M 1.421(18) . ?
C01S H01S 0.9300 . ?
C01S C01T 1.386(14) . ?
C01S C02D 1.368(14) . ?
C01T C03V 1.458(18) . ?
C01U H01U 0.9300 . ?
C01U C01Z 1.335(19) . ?
C01V H01V 0.9300 . ?
C01V C023 1.419(16) . ?
C01V C03L 1.347(16) . ?
F01W C10 1.28(2) . ?
N01X N028 1.369(15) . ?
N01X C048 1.388(19) . ?
N01X C04D 1.39(2) . ?
C01Y C02A 1.399(13) . ?
C01Y B03F 1.653(13) . ?
C01Z C5 1.53(2) . ?
F020 C03V 1.31(2) . ?
C021 H021 0.9300 . ?
C021 C02K 1.381(17) . ?
C021 C03U 1.364(18) . ?
C022 H022 0.9300 . ?
C022 C02N 1.420(14) . ?
C023 C04N 1.476(16) . ?
C024 H024 0.9300 . ?
F025 C04E 1.23(2) . ?
C026 C02G 1.375(17) . ?
C026 C04L 1.377(16) . ?
C027 H027 0.9300 . ?
C027 C02N 1.356(16) . ?
C027 C036 1.400(17) . ?
N028 C04R 1.315(19) . ?
N029 C02F 1.422(17) . ?
N029 C04C 1.420(18) . ?
C02A H02A 0.9300 . ?
C02A C02E 1.405(13) . ?
N02B N02C 1.392(13) . ?
N02B C03Z 1.323(13) . ?
N02C C02K 1.427(14) . ?
N02C C03G 1.327(15) . ?
C02D C040 1.477(16) . ?
C02E C02S 1.502(17) . ?
C02F C043 1.377(19) . ?
C02G H02G 0.9300 . ?
C02G C041 1.419(18) . ?
F02H C02S 1.317(19) . ?
C02I C03H 1.506(18) . ?
C02J H02J 0.9300 . ?
C02J C04B 1.30(2) . ?
C02J C056 1.37(2) . ?
C02K C032 1.389(15) . ?
C02L H02L 0.9300 . ?
C02L C03J 1.395(17) . ?
C02L C03P 1.392(16) . ?
F02M C03V 1.37(2) . ?
C02N C04E 1.476(19) . ?
C02P H02P 0.9300 . ?
C02P C033 1.338(16) . ?
C02P C038 1.39(2) . ?
C02Q H02Q 0.9300 . ?
C02Q C032 1.385(14) . ?
C02Q C03O 1.382(17) . ?
F02R C03M 1.33(2) . ?
F02T C037 1.29(2) . ?
N02V C03N 1.46(2) . ?
N02V C03X 1.64(2) . ?
F02X C045 1.290(19) . ?
F02Y C10 1.34(2) . ?
F02Z C042 1.30(2) . ?
C030 H030 0.9300 . ?
C030 C03L 1.404(13) . ?
F031 C03V 1.271(19) . ?
C033 C03P 1.459(15) . ?
C034 H034 0.9300 . ?
C034 C03Y 1.367(18) . ?
F035 C045 1.357(19) . ?
C036 C10 1.52(2) . ?
C037 F03C 1.39(2) . ?
C037 C03Q 1.45(2) . ?
C038 H038 0.9300 . ?
C038 C03J 1.331(19) . ?
C039 H039 0.9300 . ?
C039 C03T 1.376(19) . ?
C03A C03L 1.485(17) . ?
F03B C040 1.340(19) . ?
F03D C03M 1.312(19) . ?
N03E C03N 1.330(19) . ?
N03E C056 1.29(2) . ?
C03G H03G 0.9300 . ?
C03G C047 1.413(18) . ?
F03I C042 1.21(2) . ?
C03J H03J 0.9300 . ?
C03K C04D 1.470(18) . ?
C03K C04G 1.36(2) . ?
C03M F04H 1.29(2) . ?
C03N C04P 1.38(2) . ?
C03O H03O 0.9300 . ?
C03O C03U 1.402(18) . ?
C03S H03S 0.9300 . ?
C03S C04S 1.36(2) . ?
C03T H03T 0.9300 . ?
C03T C04O 1.394(19) . ?
C03U H03U 0.9300 . ?
C03X H03X 0.9300 . ?
C03X C049 1.31(2) . ?
C03Y H03Y 0.9300 . ?
C03Y C04I 1.368(17) . ?
C03Z H03Z 0.9300 . ?
C03Z C047 1.399(17) . ?
C040 F057 1.329(19) . ?
C041 H041 0.9300 . ?
C041 C046 1.339(19) . ?
C042 F04A 1.33(2) . ?
C043 H043 0.9300 . ?
C043 C04X 1.29(2) . ?
C046 H046 0.9300 . ?
C046 C04M 1.405(18) . ?
C047 H047 0.9300 . ?
C048 H048 0.9300 . ?
C048 C04T 1.30(2) . ?
C049 H049 0.9300 . ?
C049 C04U 1.36(2) . ?
C04B H04B 0.9300 . ?
C04B C04P 1.19(2) . ?
C04C H04C 0.9300 . ?
C04C C051 1.48(2) . ?
C04D C04Z 1.39(2) . ?
C04G H04G 0.9300 . ?
C04G C055 1.41(2) . ?
C04I H04I 0.9300 . ?
C04L C04M 1.410(15) . ?
C04M H04M 0.9300 . ?
C04O H04O 0.9300 . ?
C04P H04P 0.9300 . ?
C04R H04R 0.9300 . ?
C04R C04T 1.42(2) . ?
C04S H04S 0.9300 . ?
C04S C04X 1.25(2) . ?
C04T H04T 0.9300 . ?
C04U H04U 0.9300 . ?
C04V H04V 0.9300 . ?
C04V C04Z 1.41(2) . ?
C04V C055 1.42(2) . ?
C04X H04X 0.9300 . ?
C04Y H04Y 0.9300 . ?
C04Y C051 1.41(2) . ?
C04Z H04Z 0.9300 . ?
C051 H051 0.9300 . ?
C055 H055 0.9300 . ?
C056 H056 0.9300 . ?
C5 F6 1.19(2) . ?
C5 F11 1.24(2) . ?
C5 F16 1.52(3) . ?
F11 F16 1.69(2) . ?
C1 F58 1.36(3) . ?
C1 F59 1.22(3) . ?
C1 F60 1.58(3) . ?
F58 F60 1.53(2) . ?

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
N01E Ir01 N00T 93.1(4) . . ?
N01E Ir01 N01H 92.8(4) . . ?
N01E Ir01 N02B 171.7(4) . . ?
N01E Ir01 C032 92.3(4) . . ?
N01H Ir01 N00T 76.5(4) . . ?
N02B Ir01 N00T 94.6(4) . . ?
N02B Ir01 N01H 91.9(4) . . ?
N02B Ir01 C032 80.3(4) . . ?
C032 Ir01 N00T 173.2(4) . . ?
C032 Ir01 N01H 99.0(4) . . ?
C03P Ir01 N00T 97.4(4) . . ?
C03P Ir01 N01E 80.5(4) . . ?
C03P Ir01 N01H 170.7(4) . . ?
C03P Ir01 N02B 95.6(4) . . ?
C03P Ir01 C032 87.7(4) . . ?
N016 Ir02 N01L 89.8(4) . . ?
N016 Ir02 N03E 93.8(4) . . ?
N016 Ir02 C03K 95.2(5) . . ?
N028 Ir02 N016 173.8(4) . . ?
N028 Ir02 N01L 93.4(4) . . ?
N028 Ir02 N03E 92.1(4) . . ?
N028 Ir02 C03K 82.0(5) . . ?
N028 Ir02 C04L 94.6(4) . . ?
N03E Ir02 N01L 76.6(5) . . ?
C03K Ir02 N01L 173.7(5) . . ?
C03K Ir02 N03E 99.2(5) . . ?
C04L Ir02 N016 79.7(4) . . ?
C04L Ir02 N01L 97.2(5) . . ?
C04L Ir02 N03E 171.1(4) . . ?
C04L Ir02 C03K 87.5(5) . . ?
C009 C007 H007 120.9 . . ?
C009 C007 C00W 118.2(9) . . ?
C00W C007 H007 120.9 . . ?
C007 C009 C00O 120.1(9) . . ?
C007 C009 C02W 120.7(10) . . ?
C00O C009 C02W 119.1(10) . . ?
C00R C00C H00C 119.2 . . ?
C014 C00C H00C 119.2 . . ?
C014 C00C C00R 121.6(11) . . ?
C00L C00K H00K 119.1 . . ?
C02D C00K H00K 119.1 . . ?
C02D C00K C00L 121.8(9) . . ?
C00K C00L B03F 118.8(8) . . ?
C00X C00L C00K 114.7(9) . . ?
C00X C00L B03F 125.5(8) . . ?
C00U C00M C01C 120.1(10) . . ?
C024 C00M C00U 119.9(10) . . ?
C024 C00M C01C 120.0(10) . . ?
C009 C00O H00O 118.7 . . ?
C01B C00O C009 122.7(9) . . ?
C01B C00O H00O 118.7 . . ?
C013 C00Q H00Q 119.7 . . ?
C017 C00Q H00Q 119.7 . . ?
C017 C00Q C013 120.6(10) . . ?
C00C C00R C1 121.7(15) . . ?
C01U C00R C00C 119.2(12) . . ?
C01U C00R C1 118.0(16) . . ?
N016 N00S C026 116.2(8) . . ?
C039 N00S N016 108.9(10) . . ?
C039 N00S C026 134.8(11) . . ?
C02F N00T Ir01 116.0(8) . . ?
C03S N00T Ir01 128.5(9) . . ?
C03S N00T C02F 115.4(11) . . ?
C00M C00U H00U 118.9 . . ?
C017 C00U C00M 122.3(9) . . ?
C017 C00U H00U 118.9 . . ?
C00W C00V H00V 118.8 . . ?
C01B C00V H00V 118.8 . . ?
C01B C00V C00W 122.3(9) . . ?
C007 C00W C00V 120.7(10) . . ?
C007 C00W C042 119.5(12) . . ?
C00V C00W C042 119.8(12) . . ?
C00L C00X H00X 118.1 . . ?
C01T C00X C00L 123.9(9) . . ?
C01T C00X H00X 118.1 . . ?
C01R C00Z H00Z 118.8 . . ?
C01R C00Z C01Y 122.5(9) . . ?
C01Y C00Z H00Z 118.8 . . ?
C01P C011 H011 119.3 . . ?
C02I C011 H011 119.3 . . ?
C02I C011 C01P 121.4(10) . . ?
C01P C012 H012 118.9 . . ?
C01P C012 C03Q 122.3(10) . . ?
C03Q C012 H012 118.9 . . ?
C00Q C013 C045 119.0(11) . . ?
C024 C013 C00Q 121.2(10) . . ?
C024 C013 C045 119.8(11) . . ?
C00C C014 B04J 122.3(9) . . ?
C01Q C014 C00C 115.5(9) . . ?
C01Q C014 B04J 121.2(9) . . ?
N00S N016 Ir02 114.2(6) . . ?
C04O N016 Ir02 137.8(9) . . ?
C04O N016 N00S 107.9(9) . . ?
C00Q C017 B04J 121.8(9) . . ?
C00U C017 C00Q 117.2(9) . . ?
C00U C017 B04J 120.7(9) . . ?
C01J C019 H019 118.6 . . ?
C01J C019 C023 122.9(10) . . ?
C023 C019 H019 118.6 . . ?
C00O C01B B04J 122.1(8) . . ?
C00V C01B C00O 115.9(8) . . ?
C00V C01B B04J 121.2(8) . . ?
F004 C01C C00M 112.5(10) . . ?
F00N C01C F004 106.8(11) . . ?
F00N C01C C00M 114.3(11) . . ?
F00N C01C F01A 105.5(12) . . ?
F01A C01C F004 103.6(11) . . ?
F01A C01C C00M 113.3(11) . . ?
C01F C01D C022 116.3(9) . . ?
C01F C01D B03F 120.7(8) . . ?
C022 C01D B03F 122.5(8) . . ?
N01O N01E Ir01 115.2(7) . . ?
C04I N01E Ir01 137.6(8) . . ?
C04I N01E N01O 107.2(9) . . ?
C01D C01F H01F 119.0 . . ?
C01D C01F C036 122.0(10) . . ?
C036 C01F H01F 119.0 . . ?
C01R C01G H01G 120.7 . . ?
C02E C01G H01G 120.7 . . ?
C02E C01G C01R 118.7(9) . . ?
N029 N01H Ir01 113.7(8) . . ?
C04Y N01H Ir01 138.3(10) . . ?
C04Y N01H N029 107.9(11) . . ?
C019 C01J C030 116.0(9) . . ?
C019 C01J B04J 122.0(9) . . ?
C030 C01J B04J 121.0(8) . . ?
N02V N01L Ir02 115.4(11) . . ?
C04U N01L Ir02 134.8(10) . . ?
C04U N01L N02V 109.5(12) . . ?
C02I C01N H01N 120.1 . . ?
C02I C01N C03Q 119.8(11) . . ?
C03Q C01N H01N 120.1 . . ?
N01E N01O C033 118.1(9) . . ?
C034 N01O N01E 109.1(10) . . ?
C034 N01O C033 132.8(10) . . ?
C011 C01P B03F 120.5(9) . . ?
C012 C01P C011 116.9(9) . . ?
C012 C01P B03F 122.1(8) . . ?
C014 C01Q H01Q 118.5 . . ?
C014 C01Q C01Z 122.9(11) . . ?
C01Z C01Q H01Q 118.5 . . ?
C00Z C01R C01G 120.0(10) . . ?
C00Z C01R C03M 120.6(12) . . ?
C01G C01R C03M 119.2(11) . . ?
C01T C01S H01S 120.3 . . ?
C02D C01S H01S 120.3 . . ?
C02D C01S C01T 119.4(10) . . ?
C00X C01T C01S 119.4(10) . . ?
C00X C01T C03V 122.0(11) . . ?
C01S C01T C03V 118.5(12) . . ?
C00R C01U H01U 120.5 . . ?
C01Z C01U C00R 119.1(12) . . ?
C01Z C01U H01U 120.5 . . ?
C023 C01V H01V 120.6 . . ?
C03L C01V H01V 120.6 . . ?
C03L C01V C023 118.7(9) . . ?
N028 N01X C048 107.4(13) . . ?
N028 N01X C04D 115.5(11) . . ?
C048 N01X C04D 137.0(13) . . ?
C00Z C01Y B03F 122.2(8) . . ?
C02A C01Y C00Z 116.6(8) . . ?
C02A C01Y B03F 120.7(8) . . ?
C01Q C01Z C5 113.6(14) . . ?
C01U C01Z C01Q 121.5(12) . . ?
C01U C01Z C5 124.7(14) . . ?
C02K C021 H021 121.5 . . ?
C03U C021 H021 121.5 . . ?
C03U C021 C02K 117.0(12) . . ?
C01D C022 H022 119.2 . . ?
C01D C022 C02N 121.6(9) . . ?
C02N C022 H022 119.2 . . ?
C019 C023 C01V 119.5(10) . . ?
C019 C023 C04N 122.2(10) . . ?
C01V C023 C04N 118.3(9) . . ?
C00M C024 C013 118.9(10) . . ?
C00M C024 H024 120.6 . . ?
C013 C024 H024 120.6 . . ?
C02G C026 N00S 121.6(11) . . ?
C02G C026 C04L 124.0(11) . . ?
C04L C026 N00S 114.4(10) . . ?
C02N C027 H027 120.5 . . ?
C02N C027 C036 118.9(11) . . ?
C036 C027 H027 120.5 . . ?
N01X N028 Ir02 115.4(9) . . ?
C04R N028 Ir02 138.3(10) . . ?
C04R N028 N01X 106.3(11) . . ?
N01H N029 C02F 117.8(10) . . ?
N01H N029 C04C 110.7(12) . . ?
C04C N029 C02F 131.5(12) . . ?
C01Y C02A H02A 118.8 . . ?
C01Y C02A C02E 122.3(9) . . ?
C02E C02A H02A 118.8 . . ?
N02C N02B Ir01 113.7(6) . . ?
C03Z N02B Ir01 139.7(8) . . ?
C03Z N02B N02C 106.5(9) . . ?
N02B N02C C02K 116.6(9) . . ?
C03G N02C N02B 109.9(10) . . ?
C03G N02C C02K 133.1(11) . . ?
C00K C02D C040 119.9(10) . . ?
C01S C02D C00K 120.7(9) . . ?
C01S C02D C040 119.4(11) . . ?
C01G C02E C02A 119.9(9) . . ?
C01G C02E C02S 119.5(10) . . ?
C02A C02E C02S 120.5(10) . . ?
N00T C02F N029 115.9(10) . . ?
N00T C02F C043 121.9(14) . . ?
C043 C02F N029 122.2(13) . . ?
C026 C02G H02G 121.7 . . ?
C026 C02G C041 116.7(12) . . ?
C041 C02G H02G 121.7 . . ?
C011 C02I C03H 120.1(13) . . ?
C01N C02I C011 120.0(10) . . ?
C01N C02I C03H 119.9(12) . . ?
C04B C02J H02J 121.2 . . ?
C04B C02J C056 117.7(18) . . ?
C056 C02J H02J 121.2 . . ?
C021 C02K N02C 120.2(10) . . ?
C021 C02K C032 126.0(11) . . ?
C032 C02K N02C 113.9(10) . . ?
C03J C02L H02L 119.6 . . ?
C03P C02L H02L 119.6 . . ?
C03P C02L C03J 120.8(12) . . ?
C022 C02N C04E 117.7(11) . . ?
C027 C02N C022 120.5(10) . . ?
C027 C02N C04E 121.7(12) . . ?
C033 C02P H02P 120.7 . . ?
C033 C02P C038 118.6(13) . . ?
C038 C02P H02P 120.7 . . ?
C032 C02Q H02Q 119.2 . . ?
C03O C02Q H02Q 119.2 . . ?
C03O C02Q C032 121.5(11) . . ?
F00H C02S F015 108.8(13) . . ?
F00H C02S C02E 113.4(13) . . ?
F00H C02S F02H 100.6(12) . . ?
F015 C02S C02E 114.9(12) . . ?
F015 C02S F02H 104.8(14) . . ?
F02H C02S C02E 113.1(13) . . ?
N01L N02V C03N 115.4(12) . . ?
N01L N02V C03X 103.8(12) . . ?
C03N N02V C03X 140.6(11) . . ?
F005 C02W C009 110.7(11) . . ?
F00A C02W F005 104.8(10) . . ?
F00A C02W C009 114.0(11) . . ?
F00P C02W F005 104.5(11) . . ?
F00P C02W C009 113.0(10) . . ?
F00P C02W F00A 109.2(12) . . ?
C01J C030 H030 119.5 . . ?
C03L C030 C01J 121.0(10) . . ?
C03L C030 H030 119.5 . . ?
C02K C032 Ir01 115.2(8) . . ?
C02Q C032 Ir01 129.6(8) . . ?
C02Q C032 C02K 114.9(10) . . ?
N01O C033 C03P 111.7(9) . . ?
C02P C033 N01O 124.4(11) . . ?
C02P C033 C03P 123.8(12) . . ?
N01O C034 H034 125.9 . . ?
N01O C034 C03Y 108.2(11) . . ?
C03Y C034 H034 125.9 . . ?
C01F C036 C10 118.5(12) . . ?
C027 C036 C01F 120.6(10) . . ?
C027 C036 C10 120.9(12) . . ?
F00E C037 F03C 103.0(14) . . ?
F00E C037 C03Q 114.8(14) . . ?
F02T C037 F00E 106.8(14) . . ?
F02T C037 F03C 101.8(15) . . ?
F02T C037 C03Q 116.0(15) . . ?
F03C C037 C03Q 113.0(13) . . ?
C02P C038 H038 119.7 . . ?
C03J C038 C02P 120.5(13) . . ?
C03J C038 H038 119.7 . . ?
N00S C039 H039 126.3 . . ?
N00S C039 C03T 107.4(12) . . ?
C03T C039 H039 126.3 . . ?
F006 C03A C03L 113.9(12) . . ?
F00B C03A F006 104.2(11) . . ?
F00B C03A F01M 105.1(13) . . ?
F00B C03A C03L 116.2(13) . . ?
F01M C03A F006 102.1(12) . . ?
F01M C03A C03L 113.9(11) . . ?
C03N N03E Ir02 113.8(11) . . ?
C056 N03E Ir02 128.4(11) . . ?
C056 N03E C03N 117.6(13) . . ?
C00L B03F C01Y 111.1(8) . . ?
C01D B03F C00L 103.5(7) . . ?
C01D B03F C01Y 112.6(7) . . ?
C01P B03F C00L 113.0(8) . . ?
C01P B03F C01D 113.9(8) . . ?
C01P B03F C01Y 103.0(7) . . ?
N02C C03G H03G 125.9 . . ?
N02C C03G C047 108.3(11) . . ?
C047 C03G H03G 125.9 . . ?
F00F C03H C02I 110.8(13) . . ?
F00Y C03H F00F 97.5(14) . . ?
F00Y C03H C02I 109.6(13) . . ?
F01K C03H F00F 98.3(15) . . ?
F01K C03H F00Y 119.0(15) . . ?
F01K C03H C02I 118.5(15) . . ?
C02L C03J H03J 119.0 . . ?
C038 C03J C02L 122.1(13) . . ?
C038 C03J H03J 119.0 . . ?
C04D C03K Ir02 109.5(11) . . ?
C04G C03K Ir02 131.5(10) . . ?
C04G C03K C04D 119.0(13) . . ?
C01V C03L C030 121.9(10) . . ?
C01V C03L C03A 119.8(10) . . ?
C030 C03L C03A 118.2(11) . . ?
F02R C03M C01R 115.5(13) . . ?
F03D C03M C01R 116.1(15) . . ?
F03D C03M F02R 104.6(14) . . ?
F04H C03M C01R 115.9(16) . . ?
F04H C03M F02R 99.8(15) . . ?
F04H C03M F03D 102.9(14) . . ?
N03E C03N N02V 118.5(12) . . ?
N03E C03N C04P 128.3(17) . . ?
C04P C03N N02V 113.2(14) . . ?
C02Q C03O H03O 119.8 . . ?
C02Q C03O C03U 120.4(12) . . ?
C03U C03O H03O 119.8 . . ?
C02L C03P Ir01 131.2(9) . . ?
C02L C03P C033 114.2(10) . . ?
C033 C03P Ir01 114.5(8) . . ?
C012 C03Q C037 120.2(12) . . ?
C01N C03Q C012 119.7(12) . . ?
C01N C03Q C037 120.1(12) . . ?
N00T C03S H03S 119.1 . . ?
N00T C03S C04S 121.9(13) . . ?
C04S C03S H03S 119.1 . . ?
C039 C03T H03T 126.4 . . ?
C039 C03T C04O 107.3(11) . . ?
C04O C03T H03T 126.4 . . ?
C021 C03U C03O 120.1(12) . . ?
C021 C03U H03U 119.9 . . ?
C03O C03U H03U 119.9 . . ?
F020 C03V C01T 115.2(14) . . ?
F020 C03V F02M 97.1(14) . . ?
F02M C03V C01T 113.4(13) . . ?
F031 C03V C01T 116.3(14) . . ?
F031 C03V F020 111.3(14) . . ?
F031 C03V F02M 101.2(14) . . ?
N02V C03X H03X 128.6 . . ?
C049 C03X N02V 102.8(13) . . ?
C049 C03X H03X 128.6 . . ?
C034 C03Y H03Y 126.9 . . ?
C034 C03Y C04I 106.2(12) . . ?
C04I C03Y H03Y 126.9 . . ?
N02B C03Z H03Z 124.5 . . ?
N02B C03Z C047 111.0(11) . . ?
C047 C03Z H03Z 124.5 . . ?
F018 C040 C02D 116.6(12) . . ?
F018 C040 F03B 110.7(14) . . ?
F018 C040 F057 104.5(13) . . ?
F03B C040 C02D 111.4(13) . . ?
F057 C040 C02D 114.4(13) . . ?
F057 C040 F03B 97.3(13) . . ?
C02G C041 H041 118.9 . . ?
C046 C041 C02G 122.2(13) . . ?
C046 C041 H041 118.9 . . ?
F02Z C042 C00W 116.6(15) . . ?
F02Z C042 F04A 91.3(14) . . ?
F03I C042 C00W 119.6(15) . . ?
F03I C042 F02Z 105.3(16) . . ?
F03I C042 F04A 109.1(16) . . ?
F04A C042 C00W 111.3(15) . . ?
C02F C043 H043 121.3 . . ?
C04X C043 C02F 117.5(16) . . ?
C04X C043 H043 121.3 . . ?
F00J C045 C013 113.3(13) . . ?
F00J C045 F035 98.3(13) . . ?
F02X C045 F00J 107.4(13) . . ?
F02X C045 C013 115.6(13) . . ?
F02X C045 F035 106.4(14) . . ?
F035 C045 C013 114.3(12) . . ?
C041 C046 H046 120.3 . . ?
C041 C046 C04M 119.4(13) . . ?
C04M C046 H046 120.3 . . ?
C03G C047 H047 127.9 . . ?
C03Z C047 C03G 104.3(11) . . ?
C03Z C047 H047 127.9 . . ?
N01X C048 H048 124.7 . . ?
C04T C048 N01X 110.6(14) . . ?
C04T C048 H048 124.7 . . ?
C03X C049 H049 125.1 . . ?
C03X C049 C04U 109.8(15) . . ?
C04U C049 H049 125.1 . . ?
C02J C04B H04B 113.0 . . ?
C04P C04B C02J 134(2) . . ?
C04P C04B H04B 113.0 . . ?
N029 C04C H04C 128.1 . . ?
N029 C04C C051 103.8(13) . . ?
C051 C04C H04C 128.1 . . ?
N01X C04D C03K 117.7(12) . . ?
C04Z C04D N01X 119.7(13) . . ?
C04Z C04D C03K 122.6(15) . . ?
F00I C04E F01I 99.7(14) . . ?
F00I C04E C02N 113.1(14) . . ?
F01I C04E C02N 111.7(13) . . ?
F025 C04E F00I 108.9(15) . . ?
F025 C04E F01I 106.6(16) . . ?
F025 C04E C02N 115.5(15) . . ?
C03K C04G H04G 120.1 . . ?
C03K C04G C055 119.9(15) . . ?
C055 C04G H04G 120.1 . . ?
N01E C04I C03Y 109.3(12) . . ?
N01E C04I H04I 125.4 . . ?
C03Y C04I H04I 125.4 . . ?
C014 B04J C017 114.1(8) . . ?
C014 B04J C01B 103.0(7) . . ?
C014 B04J C01J 114.2(8) . . ?
C017 B04J C01B 111.1(8) . . ?
C01J B04J C017 102.8(7) . . ?
C01J B04J C01B 111.9(8) . . ?
C026 C04L Ir02 115.3(8) . . ?
C026 C04L C04M 116.8(11) . . ?
C04M C04L Ir02 127.9(9) . . ?
C046 C04M C04L 120.9(12) . . ?
C046 C04M H04M 119.6 . . ?
C04L C04M H04M 119.6 . . ?
F003 C04N C023 111.4(11) . . ?
F008 C04N F003 104.6(11) . . ?
F008 C04N C023 113.3(9) . . ?
F00D C04N F003 106.0(9) . . ?
F00D C04N F008 105.9(11) . . ?
F00D C04N C023 114.8(11) . . ?
N016 C04O C03T 108.4(12) . . ?
N016 C04O H04O 125.8 . . ?
C03T C04O H04O 125.8 . . ?
C03N C04P H04P 126.8 . . ?
C04B C04P C03N 106(2) . . ?
C04B C04P H04P 126.8 . . ?
N028 C04R H04R 124.5 . . ?
N028 C04R C04T 111.1(15) . . ?
C04T C04R H04R 124.5 . . ?
C03S C04S H04S 119.6 . . ?
C04X C04S C03S 120.8(17) . . ?
C04X C04S H04S 119.6 . . ?
C048 C04T C04R 104.5(15) . . ?
C048 C04T H04T 127.7 . . ?
C04R C04T H04T 127.7 . . ?
N01L C04U C049 114.0(14) . . ?
N01L C04U H04U 123.0 . . ?
C049 C04U H04U 123.0 . . ?
C04Z C04V H04V 118.9 . . ?
C04Z C04V C055 122.2(16) . . ?
C055 C04V H04V 118.9 . . ?
C043 C04X H04X 118.8 . . ?
C04S C04X C043 122.3(18) . . ?
C04S C04X H04X 118.8 . . ?
N01H C04Y H04Y 123.5 . . ?
N01H C04Y C051 112.9(14) . . ?
C051 C04Y H04Y 123.5 . . ?
C04D C04Z C04V 116.1(15) . . ?
C04D C04Z H04Z 122.0 . . ?
C04V C04Z H04Z 122.0 . . ?
C04C C051 H051 127.7 . . ?
C04Y C051 C04C 104.7(13) . . ?
C04Y C051 H051 127.7 . . ?
C04G C055 C04V 120.1(17) . . ?
C04G C055 H055 119.9 . . ?
C04V C055 H055 119.9 . . ?
C02J C056 H056 121.9 . . ?
N03E C056 C02J 116.1(16) . . ?
N03E C056 H056 121.9 . . ?
F6 C5 C01Z 117.8(17) . . ?
F6 C5 F11 127.3(18) . . ?
F6 C5 F16 90.6(17) . . ?
F11 C5 C01Z 114.6(18) . . ?
F11 C5 F16 74.4(15) . . ?
F16 C5 C01Z 100.9(17) . . ?
F00G C10 C036 110.5(15) . . ?
F01W C10 F00G 108.9(16) . . ?
F01W C10 F02Y 113.0(18) . . ?
F01W C10 C036 112.1(16) . . ?
F02Y C10 F00G 102.8(15) . . ?
F02Y C10 C036 109.1(15) . . ?
C5 F11 F16 60.5(14) . . ?
C5 F16 F11 45.1(10) . . ?
C00R C1 F60 98.1(18) . . ?
F58 C1 C00R 111.3(19) . . ?
F58 C1 F60 62.4(16) . . ?
F59 C1 C00R 117(2) . . ?
F59 C1 F58 122(2) . . ?
F59 C1 F60 80(2) . . ?
C1 F58 F60 65.6(16) . . ?
F58 F60 C1 52.0(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bww17585
_database_code_depnum_ccdc_archive 'CCDC 1813487'
loop_
_audit_author_name
_audit_author_address
'Chen Zhang' 'Tsinghua University'
_audit_update_record             
;
2017-12-27 deposited with the CCDC.	2019-02-14 downloaded from the CCDC.
;
_audit_creation_date             2017-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C32 H25 Ir N7), 2(C32 H12 B F24), C3 H6 O'
_chemical_formula_sum            'C131 H80 B2 F48 Ir2 N14 O'
_chemical_formula_weight         3184.11
_chemical_melting_point          ?
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'
F F 0.0171 0.0103 '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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   24.096(5)
_cell_length_b                   17.106(3)
_cell_length_c                   31.460(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.12(3)
_cell_angle_gamma                90
_cell_volume                     12915(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41297
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      0.6498
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    2.185
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6272
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1019
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            72652
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.022
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18579
_reflns_number_total             22684
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         3.481
_refine_diff_density_min         -2.596
_refine_diff_density_rms         0.339
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1785
_refine_ls_number_reflns         22684
_refine_ls_number_restraints     2460
_refine_ls_R_factor_all          0.1542
_refine_ls_R_factor_gt           0.1240
_refine_ls_restrained_S_all      1.221
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1516P)²+178.2426P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3081
_refine_ls_wR_factor_ref         0.3465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.01
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C76(H76), C106(H106), C98(H98), C28(H28), C70(H70), C114(H114), C86(H86),
 C126(H126), C74(H74), C84(H84), C118(H118), C20(H20), C94(H94), C66(H66),
 C30(H30), C110(H110), C102(H102), C16(H16), C22(H22), C90(H90), C34(H34),
 C122(H122), C100(H100), C29(H29), C82(H82), C35(H35), C116(H116), C108(H108),
 C39(H39), C60(H60), C17(H17), C68(H68), C92(H92), C32(H32), C3(H3), C31(H31),
 C25(H25), C33(H33), C78(H78), C124(H124), C14(H14), C1(H1), C5(H5), C7(H7),
 C55(H55), C2(H2), C15(H15), C21(H21), C40(H40), C64(H64), C26(H26), C38(H38),
 C52(H52), C37(H37), C56(H56), C19(H19), C57(H57), C49(H49), C42(H42), C8(H8),
 C12(H12), C58(H58), C51(H51), C47(H47), C48(H48), C61(H61), C11(H11), C46(H46),
  C6(H6), C10(H10), C63(H63), C44(H44), C43(H43), C62(H62)
3.b Idealised Me refined as rotating group:
 C129(H12A,H12B,H12C), C131(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.74145(3) -0.10454(3) 0.55916(2) 0.02988(19) Uani 1 1 d . U . . .
Ir2 Ir 0.51531(3) -0.23384(4) 0.25009(2) 0.0353(2) Uani 1 1 d . U . . .
F37 F 0.1150(4) 0.8874(6) 0.2869(3) 0.049(2) Uani 1 1 d . U . . .
F28 F -0.0077(4) 0.4330(6) 0.4696(3) 0.050(2) Uani 1 1 d . U . . .
F7 F 0.4577(5) 0.5621(6) 0.4689(4) 0.059(3) Uani 1 1 d . U . . .
F19 F 0.4402(5) 0.0887(6) 0.3817(3) 0.053(2) Uani 1 1 d . U . . .
F20 F 0.5178(5) 0.0290(6) 0.3891(3) 0.055(3) Uani 1 1 d . U . . .
F38 F 0.1673(5) 0.9655(6) 0.3263(3) 0.057(3) Uani 1 1 d . U . . .
F2 F 0.7524(5) 0.4152(8) 0.5162(4) 0.069(3) Uani 1 1 d . U . . .
F21 F 0.4604(5) 0.0178(6) 0.4382(4) 0.060(3) Uani 1 1 d . U . . .
F29 F 0.0448(5) 0.3347(6) 0.4619(4) 0.059(3) Uani 1 1 d . U . . .
F35 F 0.0039(5) 0.9686(7) 0.4351(4) 0.073(3) Uani 1 1 d . U . . .
F25 F 0.2386(5) 0.4658(7) 0.3675(4) 0.064(3) Uani 1 1 d . U . . .
F39 F 0.2043(5) 0.8875(7) 0.2829(3) 0.059(3) Uani 1 1 d . U . . .
F24 F 0.5690(5) 0.2739(7) 0.5613(3) 0.064(3) Uani 1 1 d . U . . .
F30 F 0.0602(5) 0.4104(7) 0.5164(4) 0.059(3) Uani 1 1 d . U . . .
F31 F 0.0952(6) 0.6848(8) 0.5692(4) 0.079(3) Uani 1 1 d . U . . .
N6 N 0.7912(6) -0.1493(8) 0.6878(4) 0.035(2) Uani 1 1 d . U . . .
C76 C 0.5102(7) 0.1454(9) 0.4776(5) 0.035(3) Uani 1 1 d . U . . .
H76 H 0.4967 0.1044 0.4943 0.042 Uiso 1 1 calc R . . . .
F47 F -0.1270(5) 0.5809(9) 0.3781(4) 0.079(3) Uani 1 1 d . U . . .
F18 F 0.6745(7) 0.1037(8) 0.3466(5) 0.086(3) Uani 1 1 d . U . . .
F42 F 0.3041(6) 0.6933(8) 0.4308(5) 0.082(3) Uani 1 1 d . U . . .
F26 F 0.2167(5) 0.3604(7) 0.3945(4) 0.066(3) Uani 1 1 d . U . . .
F12 F 0.3773(5) 0.3065(8) 0.2976(4) 0.072(3) Uani 1 1 d . U . . .
F8 F 0.4038(5) 0.4764(7) 0.4892(4) 0.069(3) Uani 1 1 d . U . . .
N7 N 0.7005(5) -0.0426(7) 0.6073(4) 0.028(2) Uani 1 1 d . U . . .
F22 F 0.5427(6) 0.1597(8) 0.5665(4) 0.079(3) Uani 1 1 d . U . . .
N3 N 0.7925(6) -0.0140(8) 0.5523(4) 0.041(3) Uani 1 1 d . U . . .
F27 F 0.2617(5) 0.4427(8) 0.4329(4) 0.069(3) Uani 1 1 d . U . . .
F9 F 0.3731(5) 0.5609(8) 0.4440(4) 0.074(3) Uani 1 1 d . U . . .
C106 C 0.0499(7) 0.6423(9) 0.3175(5) 0.035(3) Uani 1 1 d . U . . .
H106 H 0.0879 0.6457 0.3118 0.042 Uiso 1 1 calc R . . . .
N1 N 0.6876(6) -0.1943(8) 0.5563(4) 0.041(3) Uani 1 1 d . U . . .
F6 F 0.6297(5) 0.6082(7) 0.3478(4) 0.067(3) Uani 1 1 d . U . . .
N5 N 0.7827(6) -0.1449(8) 0.6173(4) 0.040(3) Uani 1 1 d . U . . .
F13 F 0.5851(6) 0.4322(8) 0.2330(4) 0.082(3) Uani 1 1 d . U . . .
C98 C 0.0217(7) 0.7868(9) 0.4281(5) 0.035(3) Uani 1 1 d . U . . .
H98 H 0.0056 0.7934 0.3997 0.042 Uiso 1 1 calc R . . . .
C28 C 0.7363(7) -0.1718(10) 0.7491(5) 0.037(3) Uani 1 1 d . U . . .
H28 H 0.7094 -0.1996 0.7310 0.045 Uiso 1 1 calc R . . . .
C70 C 0.6595(7) 0.3771(10) 0.4394(5) 0.036(3) Uani 1 1 d . U . . .
H70 H 0.6606 0.3268 0.4523 0.044 Uiso 1 1 calc R . . . .
N9 N 0.5187(6) -0.1555(8) 0.2031(4) 0.040(3) Uani 1 1 d . U . . .
C123 C 0.1676(7) 0.4701(9) 0.4137(5) 0.036(3) Uani 1 1 d . U . . .
N2 N 0.6967(6) -0.2517(8) 0.5275(5) 0.042(3) Uani 1 1 d . U . . .
N4 N 0.7757(6) 0.0357(9) 0.5200(5) 0.046(3) Uani 1 1 d . U . . .
C105 C 0.0357(6) 0.6552(9) 0.3589(5) 0.031(3) Uani 1 1 d . U . . .
C114 C 0.1292(7) 0.7830(9) 0.3540(5) 0.031(3) Uani 1 1 d . U . . .
H114 H 0.0938 0.7887 0.3385 0.038 Uiso 1 1 calc R . . . .
F23 F 0.4842(6) 0.2532(9) 0.5540(4) 0.086(3) Uani 1 1 d . U . . .
F36 F -0.0632(6) 0.8935(8) 0.4123(5) 0.089(4) Uani 1 1 d . U . . .
C65 C 0.6121(6) 0.3985(9) 0.4134(5) 0.032(3) Uani 1 1 d . U . . .
F4 F 0.7063(6) 0.6348(8) 0.3827(4) 0.078(3) Uani 1 1 d . U . . .
N8 N 0.4689(6) -0.1169(8) 0.1910(4) 0.039(2) Uani 1 1 d . U . . .
C86 C 0.6201(7) 0.2436(10) 0.3491(5) 0.038(3) Uani 1 1 d . U . . .
H86 H 0.6304 0.2167 0.3750 0.045 Uiso 1 1 calc R . . . .
N12 N 0.6014(6) -0.2732(8) 0.2542(4) 0.037(3) Uani 1 1 d . U . . .
C121 C 0.1033(6) 0.5818(9) 0.4151(5) 0.032(3) Uani 1 1 d . U . . .
F3 F 0.8025(6) 0.4314(9) 0.4645(5) 0.085(3) Uani 1 1 d . U . . .
F17 F 0.7333(6) 0.1710(9) 0.3234(5) 0.088(4) Uani 1 1 d . U . . .
C120 C 0.1642(8) 0.8929(11) 0.3102(6) 0.048(3) Uani 1 1 d . U . . .
F16 F 0.6824(6) 0.1109(8) 0.2789(4) 0.076(3) Uani 1 1 d . U . . .
C73 C 0.5503(6) 0.2649(9) 0.4268(5) 0.031(3) Uani 1 1 d . U . . .
F11 F 0.3296(6) 0.4080(8) 0.3066(4) 0.082(3) Uani 1 1 d . U . . .
C75 C 0.5322(7) 0.2121(10) 0.4966(5) 0.038(3) Uani 1 1 d . U . . .
F34 F -0.0566(6) 0.9321(8) 0.4763(5) 0.081(3) Uani 1 1 d . U . . .
C126 C 0.0708(6) 0.5360(9) 0.4387(5) 0.031(3) Uani 1 1 d . U . . .
H126 H 0.0379 0.5583 0.4481 0.038 Uiso 1 1 calc R . . . .
C74 C 0.5538(7) 0.2718(9) 0.4719(5) 0.033(3) Uani 1 1 d . U . . .
H74 H 0.5707 0.3166 0.4854 0.040 Uiso 1 1 calc R . . . .
C97 C 0.0585(6) 0.7226(9) 0.4373(5) 0.032(3) Uani 1 1 d . U . . .
C80 C 0.5330(10) 0.2222(13) 0.5434(6) 0.060(3) Uani 1 1 d . U . . .
C79 C 0.4826(8) 0.0687(11) 0.4120(6) 0.050(3) Uani 1 1 d . U . . .
F15 F 0.5962(6) 0.3282(8) 0.1987(4) 0.076(3) Uani 1 1 d . U . . .
C84 C 0.6281(8) 0.2527(11) 0.2737(6) 0.045(3) Uani 1 1 d . U . . .
H84 H 0.6427 0.2339 0.2486 0.054 Uiso 1 1 calc R . . . .
C118 C 0.1881(7) 0.7228(10) 0.4084(5) 0.039(3) Uani 1 1 d . U . . .
H118 H 0.1940 0.6866 0.4312 0.046 Uiso 1 1 calc R . . . .
F14 F 0.5175(6) 0.3536(9) 0.2223(4) 0.082(3) Uani 1 1 d . U . . .
C83 C 0.5920(8) 0.3164(11) 0.2734(6) 0.046(3) Uani 1 1 d . U . . .
C20 C 0.6348(7) 0.0506(9) 0.6309(5) 0.036(3) Uani 1 1 d . U . . .
H20 H 0.6079 0.0905 0.6244 0.043 Uiso 1 1 calc R . . . .
C115 C 0.1720(7) 0.8326(10) 0.3446(5) 0.037(3) Uani 1 1 d . U . . .
C91 C 0.4027(7) 0.3833(10) 0.3594(6) 0.042(3) Uani 1 1 d . U . . .
N14 N 0.6349(7) -0.1109(9) 0.3287(5) 0.048(3) Uani 1 1 d . U . . .
C113 C 0.1356(6) 0.7251(9) 0.3853(5) 0.032(3) Uani 1 1 d . U . . .
C94 C 0.4847(7) 0.4342(9) 0.4197(5) 0.034(3) Uani 1 1 d . U . . .
H94 H 0.5119 0.4541 0.4406 0.041 Uiso 1 1 calc R . . . .
C128 C 0.0463(8) 0.4099(11) 0.4746(6) 0.049(3) Uani 1 1 d . U . . .
C66 C 0.6128(7) 0.4760(9) 0.3965(5) 0.036(3) Uani 1 1 d . U . . .
H66 H 0.5814 0.4941 0.3789 0.043 Uiso 1 1 calc R . . . .
C30 C 0.7682(8) -0.1249(11) 0.8183(6) 0.048(3) Uani 1 1 d . U . . .
H30 H 0.7635 -0.1189 0.8478 0.058 Uiso 1 1 calc R . . . .
C110 C -0.0206(7) 0.6456(9) 0.3663(5) 0.036(3) Uani 1 1 d . U . . .
H110 H -0.0320 0.6541 0.3940 0.043 Uiso 1 1 calc R . . . .
C107 C 0.0097(9) 0.6245(12) 0.2840(6) 0.052(3) Uani 1 1 d . U . . .
F5 F 0.6307(6) 0.6552(8) 0.4092(4) 0.084(3) Uani 1 1 d . U . . .
N13 N 0.5575(6) -0.1548(9) 0.2948(4) 0.042(3) Uani 1 1 d . U . . .
C77 C 0.5080(7) 0.1393(9) 0.4347(5) 0.037(3) Uani 1 1 d . U . . .
C102 C 0.0782(7) 0.7148(10) 0.4805(5) 0.038(3) Uani 1 1 d . U . . .
H102 H 0.1023 0.6726 0.4888 0.045 Uiso 1 1 calc R . . . .
C81 C 0.5834(6) 0.3077(9) 0.3503(5) 0.033(3) Uani 1 1 d . U . . .
C16 C 0.6219(9) -0.0233(11) 0.4561(6) 0.051(3) Uani 1 1 d . U . . .
H16 H 0.5869 -0.0376 0.4420 0.061 Uiso 1 1 calc R . . . .
C22 C 0.6887(7) -0.0314(9) 0.6818(5) 0.037(3) Uani 1 1 d . U . . .
H22 H 0.6976 -0.0480 0.7104 0.045 Uiso 1 1 calc R . . . .
C90 C 0.4582(7) 0.3527(9) 0.3612(5) 0.034(3) Uani 1 1 d . U . . .
H90 H 0.4657 0.3123 0.3418 0.041 Uiso 1 1 calc R . . . .
C101 C 0.0631(8) 0.7679(11) 0.5118(6) 0.047(3) Uani 1 1 d . U . . .
C34 C 0.5299(8) -0.0775(11) 0.1468(6) 0.049(3) Uani 1 1 d . U . . .
H34 H 0.5467 -0.0521 0.1243 0.058 Uiso 1 1 calc R . . . .
C122 C 0.1521(7) 0.5454(9) 0.4033(5) 0.034(3) Uani 1 1 d . U . . .
H122 H 0.1759 0.5750 0.3870 0.041 Uiso 1 1 calc R . . . .
C100 C 0.0270(7) 0.8281(11) 0.5009(6) 0.046(3) Uani 1 1 d . U . . .
H100 H 0.0149 0.8616 0.5223 0.055 Uiso 1 1 calc R . . . .
C23 C 0.7157(7) -0.0631(9) 0.6499(5) 0.034(3) Uani 1 1 d . U . . .
C29 C 0.7291(8) -0.1627(10) 0.7923(5) 0.043(3) Uani 1 1 d . U . . .
H29 H 0.6968 -0.1831 0.8036 0.052 Uiso 1 1 calc R . . . .
C85 C 0.6412(8) 0.2185(11) 0.3135(6) 0.046(3) Uani 1 1 d . U . . .
C93 C 0.4306(7) 0.4612(9) 0.4203(5) 0.037(3) Uani 1 1 d . U . . .
C125 C 0.0833(7) 0.4581(10) 0.4500(5) 0.039(3) Uani 1 1 d . U . . .
C4 C 0.7498(7) -0.2458(10) 0.5096(6) 0.042(3) Uani 1 1 d . U . . .
C41 C 0.4362(7) -0.1914(9) 0.2475(5) 0.033(3) Uani 1 1 d . U . . .
C82 C 0.5704(7) 0.3436(10) 0.3111(5) 0.039(3) Uani 1 1 d . U . . .
H82 H 0.5463 0.3878 0.3095 0.046 Uiso 1 1 calc R . . . .
C35 C 0.4748(8) -0.0682(11) 0.1570(6) 0.046(3) Uani 1 1 d . U . . .
H35 H 0.4472 -0.0350 0.1432 0.055 Uiso 1 1 calc R . . . .
C117 C 0.2329(8) 0.7721(11) 0.3991(6) 0.050(3) Uani 1 1 d . U . . .
B1 B 0.5631(8) 0.3402(11) 0.3953(6) 0.034(3) Uani 1 1 d . U . . .
C99 C 0.0086(8) 0.8394(11) 0.4585(6) 0.047(3) Uani 1 1 d . U . . .
C24 C 0.7603(7) -0.1215(10) 0.6526(5) 0.037(3) Uani 1 1 d . U . . .
C27 C 0.7828(7) -0.1403(10) 0.7327(5) 0.037(3) Uani 1 1 d . U . . .
C67 C 0.6583(7) 0.5259(11) 0.4050(6) 0.044(3) Uani 1 1 d . U . . .
C87 C 0.6796(10) 0.1480(14) 0.3143(8) 0.069(3) Uani 1 1 d . U . . .
C116 C 0.2248(7) 0.8268(10) 0.3673(6) 0.043(3) Uani 1 1 d . U . . .
H116 H 0.2543 0.8602 0.3608 0.052 Uiso 1 1 calc R . . . .
C108 C -0.0456(8) 0.6132(11) 0.2912(6) 0.048(3) Uani 1 1 d . U . . .
H108 H -0.0725 0.5991 0.2686 0.058 Uiso 1 1 calc R . . . .
C39 C 0.3392(8) -0.1776(10) 0.2626(6) 0.046(3) Uani 1 1 d . U . . .
H39 H 0.3098 -0.1914 0.2794 0.055 Uiso 1 1 calc R . . . .
C88 C 0.5720(11) 0.3585(15) 0.2317(7) 0.071(3) Uani 1 1 d . U . . .
N10 N 0.5013(7) -0.3171(11) 0.2949(6) 0.061(3) Uani 1 1 d . U . . .
C18 C 0.7006(8) -0.0510(11) 0.5087(6) 0.048(3) Uani 1 1 d . U . . .
C60 C 0.7296(9) -0.0750(13) 0.3166(7) 0.062(4) Uani 1 1 d . U . . .
H60 H 0.7173 -0.0627 0.2879 0.075 Uiso 1 1 calc R . . . .
C96 C 0.3600(10) 0.3521(14) 0.3281(7) 0.067(3) Uani 1 1 d . U . . .
C69 C 0.7056(7) 0.4268(11) 0.4474(6) 0.045(3) Uani 1 1 d . U . . .
C109 C -0.0603(8) 0.6233(11) 0.3325(6) 0.049(3) Uani 1 1 d . U . . .
C103 C 0.0885(11) 0.7555(16) 0.5561(8) 0.073(3) Uani 1 1 d . U . . .
C17 C 0.6462(8) -0.0732(11) 0.4872(6) 0.048(3) Uani 1 1 d . U . . .
H17 H 0.6283 -0.1202 0.4943 0.058 Uiso 1 1 calc R . . . .
C127 C 0.2214(8) 0.4366(12) 0.4022(7) 0.055(3) Uani 1 1 d . U . . .
F33 F 0.1396(7) 0.7901(9) 0.5628(4) 0.089(4) Uani 1 1 d . U . . .
C89 C 0.5026(7) 0.3791(9) 0.3901(5) 0.032(3) Uani 1 1 d . U . . .
O1 O 0.6936(8) -0.1305(11) 0.2114(5) 0.084(4) Uani 1 1 d . U . . .
C68 C 0.7059(7) 0.4988(10) 0.4307(5) 0.041(3) Uani 1 1 d . U . . .
H68 H 0.7376 0.5314 0.4360 0.049 Uiso 1 1 calc R . . . .
F1 F 0.7646(6) 0.3241(9) 0.4724(5) 0.090(4) Uani 1 1 d . U . . .
C92 C 0.3886(7) 0.4367(9) 0.3899(5) 0.038(3) Uani 1 1 d . U . . .
H92 H 0.3516 0.4560 0.3899 0.045 Uiso 1 1 calc R . . . .
C32 C 0.8211(7) -0.0995(10) 0.7578(5) 0.042(3) Uani 1 1 d . U . . .
H32 H 0.8513 -0.0744 0.7459 0.051 Uiso 1 1 calc R . . . .
C3 C 0.6527(7) -0.3027(11) 0.5222(6) 0.045(3) Uani 1 1 d . U . . .
H3 H 0.6500 -0.3474 0.5043 0.054 Uiso 1 1 calc R . . . .
F10 F 0.3190(6) 0.3126(9) 0.3458(5) 0.091(4) Uani 1 1 d . U . . .
C104 C -0.0269(10) 0.9079(13) 0.4452(8) 0.067(3) Uani 1 1 d . U . . .
C31 C 0.8153(8) -0.0948(11) 0.8016(6) 0.047(3) Uani 1 1 d . U . . .
H31 H 0.8438 -0.0710 0.8200 0.056 Uiso 1 1 calc R . . . .
C36 C 0.4234(7) -0.1368(9) 0.2147(5) 0.036(3) Uani 1 1 d . U . . .
C25 C 0.8272(7) -0.1932(10) 0.6301(5) 0.040(3) Uani 1 1 d . U . . .
H25 H 0.8501 -0.2207 0.6122 0.048 Uiso 1 1 calc R . . . .
C33 C 0.5553(7) -0.1310(10) 0.1757(5) 0.041(3) Uani 1 1 d . U . . .
H33 H 0.5930 -0.1478 0.1762 0.049 Uiso 1 1 calc R . . . .
C78 C 0.5273(6) 0.1951(9) 0.4103(5) 0.033(3) Uani 1 1 d . U . . .
H78 H 0.5253 0.1869 0.3803 0.040 Uiso 1 1 calc R . . . .
C124 C 0.1320(7) 0.4233(10) 0.4380(5) 0.039(3) Uani 1 1 d . U . . .
H124 H 0.1413 0.3708 0.4455 0.046 Uiso 1 1 calc R . . . .
C95 C 0.4165(9) 0.5156(12) 0.4546(7) 0.056(3) Uani 1 1 d . U . . .
C14 C 0.6974(8) 0.0676(12) 0.4642(6) 0.051(3) Uani 1 1 d . U . . .
H14 H 0.7150 0.1151 0.4574 0.061 Uiso 1 1 calc R . . . .
C54 C 0.6387(7) -0.2352(10) 0.2837(5) 0.041(3) Uani 1 1 d . U . . .
F43 F 0.0616(8) 0.6649(11) 0.2298(5) 0.108(4) Uani 1 1 d . U . . .
C1 C 0.6358(7) -0.2115(10) 0.5682(6) 0.043(3) Uani 1 1 d . U . . .
H1 H 0.6175 -0.1816 0.5883 0.051 Uiso 1 1 calc R . . . .
C72 C 0.7563(10) 0.3987(14) 0.4762(8) 0.068(3) Uani 1 1 d . U . . .
F45 F 0.0504(8) 0.5446(11) 0.2355(5) 0.106(4) Uani 1 1 d . U . . .
F46 F -0.1477(6) 0.5620(10) 0.3152(5) 0.098(4) Uani 1 1 d . U . . .
C5 C 0.7671(8) -0.3052(12) 0.4835(6) 0.051(3) Uani 1 1 d . U . . .
H5 H 0.7439 -0.3490 0.4761 0.062 Uiso 1 1 calc R . . . .
C53 C 0.6121(7) -0.1686(11) 0.3019(5) 0.042(3) Uani 1 1 d . U . . .
C7 C 0.8518(8) -0.2309(11) 0.4792(6) 0.051(3) Uani 1 1 d . U . . .
H7 H 0.8877 -0.2260 0.4692 0.061 Uiso 1 1 calc R . . . .
C55 C 0.6920(8) -0.2618(11) 0.2924(6) 0.045(3) Uani 1 1 d . U . . .
H55 H 0.7163 -0.2360 0.3133 0.054 Uiso 1 1 calc R . . . .
F44 F -0.0118(7) 0.6152(10) 0.2093(5) 0.097(4) Uani 1 1 d . U . . .
C2 C 0.6129(8) -0.2767(11) 0.5480(6) 0.046(3) Uani 1 1 d . U . . .
H2 H 0.5774 -0.2991 0.5511 0.055 Uiso 1 1 calc R . . . .
N11 N 0.4838(7) -0.3856(10) 0.2785(6) 0.059(3) Uani 1 1 d . U . . .
C15 C 0.6462(9) 0.0472(12) 0.4443(6) 0.053(3) Uani 1 1 d . U . . .
H15 H 0.6278 0.0799 0.4230 0.063 Uiso 1 1 calc R . . . .
C9 C 0.7797(7) -0.1775(10) 0.5194(5) 0.040(3) Uani 1 1 d . U . . .
C21 C 0.6478(7) 0.0255(10) 0.6727(5) 0.041(3) Uani 1 1 d . U . . .
H21 H 0.6289 0.0473 0.6951 0.049 Uiso 1 1 calc R . . . .
C59 C 0.6936(9) -0.1001(12) 0.3435(6) 0.056(3) Uani 1 1 d . U . . .
C40 C 0.3925(7) -0.2117(10) 0.2711(5) 0.037(3) Uani 1 1 d . U . . .
H40 H 0.3984 -0.2491 0.2933 0.045 Uiso 1 1 calc R . . . .
C64 C 0.7082(10) -0.1214(14) 0.3867(7) 0.070(4) Uani 1 1 d . U . . .
H64 H 0.6821 -0.1408 0.4050 0.084 Uiso 1 1 calc R . . . .
C26 C 0.8316(7) -0.1934(10) 0.6732(5) 0.041(3) Uani 1 1 d . U . . .
H26 H 0.8593 -0.2207 0.6907 0.050 Uiso 1 1 calc R . . . .
C38 C 0.3302(8) -0.1242(10) 0.2299(6) 0.046(3) Uani 1 1 d . U . . .
H38 H 0.2940 -0.1030 0.2235 0.055 Uiso 1 1 calc R . . . .
C52 C 0.5924(8) -0.0647(12) 0.3390(6) 0.052(3) Uani 1 1 d . U . . .
H52 H 0.5955 -0.0218 0.3582 0.063 Uiso 1 1 calc R . . . .
C37 C 0.3723(7) -0.1011(10) 0.2063(6) 0.041(3) Uani 1 1 d . U . . .
H37 H 0.3666 -0.0620 0.1850 0.049 Uiso 1 1 calc R . . . .
B2 B 0.0841(7) 0.6708(10) 0.3988(5) 0.030(2) Uani 1 1 d . U . . .
F48 F -0.1484(7) 0.6742(10) 0.3370(6) 0.104(4) Uani 1 1 d . U . . .
C71 C 0.6563(10) 0.6030(13) 0.3859(7) 0.065(3) Uani 1 1 d . U . . .
C56 C 0.7107(8) -0.3256(11) 0.2713(6) 0.050(3) Uani 1 1 d . U . . .
H56 H 0.7478 -0.3442 0.2772 0.060 Uiso 1 1 calc R . . . .
C19 C 0.6624(6) 0.0152(9) 0.5991(5) 0.032(3) Uani 1 1 d . U . . .
H19 H 0.6543 0.0321 0.5705 0.038 Uiso 1 1 calc R . . . .
C57 C 0.6742(8) -0.3619(12) 0.2414(6) 0.051(3) Uani 1 1 d . U . . .
H57 H 0.6863 -0.4055 0.2259 0.062 Uiso 1 1 calc R . . . .
C49 C 0.4835(9) -0.3230(13) 0.1664(7) 0.059(4) Uani 1 1 d . U . . .
H49 H 0.4902 -0.2776 0.1502 0.071 Uiso 1 1 calc R . . . .
C130 C 0.7250(12) -0.1194(17) 0.1844(9) 0.085(4) Uani 1 1 d . U . . .
C42 C 0.5024(9) -0.3203(14) 0.3383(7) 0.063(4) Uani 1 1 d . U . . .
H42 H 0.5138 -0.2787 0.3571 0.076 Uiso 1 1 calc R . . . .
F40 F 0.3062(7) 0.8174(10) 0.4439(6) 0.107(4) Uani 1 1 d . U . . .
C8 C 0.8314(7) -0.1737(11) 0.5037(6) 0.044(3) Uani 1 1 d . U . . .
H8 H 0.8538 -0.1289 0.5102 0.053 Uiso 1 1 calc R . . . .
C13 C 0.7227(8) 0.0162(11) 0.4949(6) 0.049(3) Uani 1 1 d . U . . .
C12 C 0.8124(8) 0.0977(11) 0.5162(6) 0.048(3) Uani 1 1 d . U . . .
H12 H 0.8101 0.1403 0.4967 0.058 Uiso 1 1 calc R . . . .
C58 C 0.6200(8) -0.3354(10) 0.2335(6) 0.045(3) Uani 1 1 d . U . . .
H58 H 0.5954 -0.3617 0.2130 0.054 Uiso 1 1 calc R . . . .
C51 C 0.5454(8) -0.0895(11) 0.3175(6) 0.051(3) Uani 1 1 d . U . . .
H51 H 0.5097 -0.0659 0.3179 0.061 Uiso 1 1 calc R . . . .
C47 C 0.4599(10) -0.4605(14) 0.1687(8) 0.069(4) Uani 1 1 d . U . . .
H47 H 0.4504 -0.5080 0.1542 0.083 Uiso 1 1 calc R . . . .
C48 C 0.4694(10) -0.3977(13) 0.1454(8) 0.068(4) Uani 1 1 d . U . . .
H48 H 0.4669 -0.4013 0.1152 0.082 Uiso 1 1 calc R . . . .
C61 C 0.7846(10) -0.0672(14) 0.3312(8) 0.073(4) Uani 1 1 d . U . . .
H61 H 0.8102 -0.0516 0.3115 0.088 Uiso 1 1 calc R . . . .
C11 C 0.8545(8) 0.0796(11) 0.5497(6) 0.047(3) Uani 1 1 d . U . . .
H11 H 0.8875 0.1091 0.5567 0.057 Uiso 1 1 calc R . . . .
C119 C 0.2876(12) 0.7606(16) 0.4240(9) 0.081(3) Uani 1 1 d . U . . .
C45 C 0.4778(9) -0.3903(12) 0.2335(7) 0.056(3) Uani 1 1 d . U . . .
C46 C 0.4630(9) -0.4603(13) 0.2106(8) 0.065(4) Uani 1 1 d . U . . .
H46 H 0.4555 -0.5068 0.2256 0.078 Uiso 1 1 calc R . . . .
C6 C 0.8182(8) -0.2980(12) 0.4690(6) 0.055(3) Uani 1 1 d . U . . .
H6 H 0.8318 -0.3383 0.4519 0.066 Uiso 1 1 calc R . . . .
C10 C 0.8407(8) 0.0177(10) 0.5688(6) 0.044(3) Uani 1 1 d . U . . .
H10 H 0.8626 -0.0041 0.5925 0.053 Uiso 1 1 calc R . . . .
C63 C 0.7657(11) -0.1107(16) 0.3998(9) 0.084(4) Uani 1 1 d . U . . .
H63 H 0.7799 -0.1236 0.4281 0.100 Uiso 1 1 calc R . . . .
C44 C 0.4739(9) -0.4314(13) 0.3139(7) 0.063(4) Uani 1 1 d . U . . .
H44 H 0.4613 -0.4840 0.3118 0.076 Uiso 1 1 calc R . . . .
C43 C 0.4843(10) -0.3930(13) 0.3512(8) 0.067(4) Uani 1 1 d . U . . .
H43 H 0.4803 -0.4112 0.3793 0.081 Uiso 1 1 calc R . . . .
C62 C 0.8029(12) -0.0799(16) 0.3697(9) 0.084(4) Uani 1 1 d . U . . .
H62 H 0.8408 -0.0694 0.3788 0.101 Uiso 1 1 calc R . . . .
C129 C 0.7147(12) -0.1551(17) 0.1423(9) 0.092(6) Uani 1 1 d . U . . .
H12A H 0.7494 -0.1776 0.1337 0.138 Uiso 1 1 calc GR . . . .
H12B H 0.7011 -0.1152 0.1215 0.138 Uiso 1 1 calc GR . . . .
H12C H 0.6866 -0.1964 0.1433 0.138 Uiso 1 1 calc GR . . . .
C131 C 0.7724(12) -0.0637(17) 0.1904(9) 0.093(6) Uani 1 1 d . U . . .
H13A H 0.7640 -0.0169 0.1731 0.139 Uiso 1 1 calc GR . . . .
H13B H 0.8062 -0.0886 0.1816 0.139 Uiso 1 1 calc GR . . . .
H13C H 0.7783 -0.0489 0.2206 0.139 Uiso 1 1 calc GR . . . .
F32 F 0.0583(7) 0.7923(9) 0.5850(5) 0.093(4) Uani 1 1 d . U . . .
C50 C 0.4869(8) -0.3201(11) 0.2120(6) 0.048(3) Uani 1 1 d . U . . .
C111 C -0.1186(11) 0.6109(17) 0.3422(9) 0.080(3) Uani 1 1 d . U . . .
C112 C 0.0271(13) 0.6140(18) 0.2410(9) 0.086(3) Uani 1 1 d . U . . .
F41 F 0.3304(7) 0.7756(9) 0.3946(6) 0.101(3) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N7 2.157(12) . ?
Ir1 N3 2.001(14) . ?
Ir1 N1 2.007(14) . ?
Ir1 N5 2.119(14) . ?
Ir1 C18 2.012(19) . ?
Ir1 C9 2.043(17) . ?
Ir2 N9 2.003(14) . ?
Ir2 N12 2.173(14) . ?
Ir2 N13 2.142(15) . ?
Ir2 C41 2.036(16) . ?
Ir2 N10 2.052(16) . ?
Ir2 C50 1.983(19) . ?
F37 C120 1.34(2) . ?
F28 C128 1.35(2) . ?
F7 C95 1.32(2) . ?
F19 C79 1.38(2) . ?
F20 C79 1.34(2) . ?
F38 C120 1.34(2) . ?
F2 C72 1.30(3) . ?
F21 C79 1.34(2) . ?
F29 C128 1.35(2) . ?
F35 C104 1.33(3) . ?
F25 C127 1.30(2) . ?
F39 C120 1.35(2) . ?
F24 C80 1.33(2) . ?
F30 C128 1.33(2) . ?
F31 C103 1.28(3) . ?
N6 C24 1.36(2) . ?
N6 C27 1.45(2) . ?
N6 C26 1.34(2) . ?
C76 H76 0.9500 . ?
C76 C75 1.37(2) . ?
C76 C77 1.35(2) . ?
F47 C111 1.27(3) . ?
F18 C87 1.28(3) . ?
F42 C119 1.23(3) . ?
F26 C127 1.33(2) . ?
F12 C96 1.33(2) . ?
F8 C95 1.34(2) . ?
N7 C23 1.402(19) . ?
N7 C19 1.358(19) . ?
F22 C80 1.30(2) . ?
N3 N4 1.36(2) . ?
N3 C10 1.34(2) . ?
F27 C127 1.31(2) . ?
F9 C95 1.32(2) . ?
C106 H106 0.9500 . ?
C106 C105 1.40(2) . ?
C106 C107 1.40(2) . ?
N1 N2 1.37(2) . ?
N1 C1 1.37(2) . ?
F6 C71 1.31(2) . ?
N5 C24 1.34(2) . ?
N5 C25 1.38(2) . ?
F13 C88 1.30(3) . ?
C98 H98 0.9500 . ?
C98 C97 1.42(2) . ?
C98 C99 1.37(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.40(2) . ?
C28 C27 1.39(2) . ?
C70 H70 0.9500 . ?
C70 C65 1.39(2) . ?
C70 C69 1.40(2) . ?
N9 N8 1.393(19) . ?
N9 C33 1.35(2) . ?
C123 C122 1.37(2) . ?
C123 C127 1.49(2) . ?
C123 C124 1.44(2) . ?
N2 C4 1.45(2) . ?
N2 C3 1.37(2) . ?
N4 C13 1.48(2) . ?
N4 C12 1.39(2) . ?
C105 C110 1.41(2) . ?
C105 B2 1.66(2) . ?
C114 H114 0.9500 . ?
C114 C115 1.39(2) . ?
C114 C113 1.39(2) . ?
F23 C80 1.36(3) . ?
F36 C104 1.32(3) . ?
C65 C66 1.43(2) . ?
C65 B1 1.61(2) . ?
F4 C71 1.33(2) . ?
N8 C35 1.37(2) . ?
N8 C36 1.42(2) . ?
C86 H86 0.9500 . ?
C86 C81 1.41(2) . ?
C86 C85 1.34(2) . ?
N12 C54 1.39(2) . ?
N12 C58 1.35(2) . ?
C121 C126 1.37(2) . ?
C121 C122 1.41(2) . ?
C121 B2 1.66(2) . ?
F3 C72 1.33(3) . ?
F17 C87 1.36(3) . ?
C120 C115 1.49(2) . ?
F16 C87 1.29(2) . ?
C73 C74 1.42(2) . ?
C73 B1 1.67(2) . ?
C73 C78 1.40(2) . ?
F11 C96 1.35(3) . ?
C75 C74 1.41(2) . ?
C75 C80 1.48(3) . ?
F34 C104 1.33(3) . ?
C126 H126 0.9500 . ?
C126 C125 1.40(2) . ?
C74 H74 0.9500 . ?
C97 C102 1.40(2) . ?
C97 B2 1.66(2) . ?
C79 C77 1.50(2) . ?
F15 C88 1.34(3) . ?
C84 H84 0.9500 . ?
C84 C83 1.39(3) . ?
C84 C85 1.39(2) . ?
C118 H118 0.9500 . ?
C118 C113 1.40(2) . ?
C118 C117 1.42(2) . ?
F14 C88 1.32(3) . ?
C83 C82 1.42(2) . ?
C83 C88 1.54(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.39(2) . ?
C20 C19 1.39(2) . ?
C115 C116 1.41(2) . ?
C91 C90 1.43(2) . ?
C91 C96 1.46(3) . ?
C91 C92 1.39(2) . ?
N14 C53 1.38(2) . ?
N14 C59 1.46(2) . ?
N14 C52 1.36(2) . ?
C113 B2 1.64(2) . ?
C94 H94 0.9500 . ?
C94 C93 1.39(2) . ?
C94 C89 1.42(2) . ?
C128 C125 1.48(2) . ?
C66 H66 0.9500 . ?
C66 C67 1.40(2) . ?
C30 H30 0.9500 . ?
C30 C29 1.36(3) . ?
C30 C31 1.39(3) . ?
C110 H110 0.9500 . ?
C110 C109 1.42(2) . ?
C107 C108 1.38(3) . ?
C107 C112 1.46(3) . ?
F5 C71 1.34(3) . ?
N13 C53 1.33(2) . ?
N13 C51 1.37(2) . ?
C77 C78 1.33(2) . ?
C102 H102 0.9500 . ?
C102 C101 1.41(2) . ?
C81 C82 1.39(2) . ?
C81 B1 1.64(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.39(3) . ?
C16 C15 1.40(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.36(2) . ?
C22 C21 1.40(2) . ?
C90 H90 0.9500 . ?
C90 C89 1.41(2) . ?
C101 C100 1.37(3) . ?
C101 C103 1.49(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.40(3) . ?
C34 C33 1.39(3) . ?
C122 H122 0.9500 . ?
C100 H100 0.9500 . ?
C100 C99 1.38(3) . ?
C23 C24 1.46(2) . ?
C29 H29 0.9500 . ?
C85 C87 1.52(3) . ?
C93 C92 1.39(2) . ?
C93 C95 1.49(2) . ?
C125 C124 1.40(2) . ?
C4 C5 1.40(3) . ?
C4 C9 1.39(2) . ?
C41 C36 1.41(2) . ?
C41 C40 1.38(2) . ?
C82 H82 0.9500 . ?
C35 H35 0.9500 . ?
C117 C116 1.37(2) . ?
C117 C119 1.49(3) . ?
B1 C89 1.60(2) . ?
C99 C104 1.49(3) . ?
C27 C32 1.35(2) . ?
C67 C68 1.42(2) . ?
C67 C71 1.45(3) . ?
C116 H116 0.9500 . ?
C108 H108 0.9500 . ?
C108 C109 1.39(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.41(2) . ?
C39 C38 1.38(3) . ?
N10 N11 1.33(2) . ?
N10 C42 1.37(3) . ?
C18 C17 1.47(3) . ?
C18 C13 1.35(3) . ?
C60 H60 0.9500 . ?
C60 C59 1.34(3) . ?
C60 C61 1.37(3) . ?
C96 F10 1.36(3) . ?
C69 C68 1.34(2) . ?
C69 C72 1.53(3) . ?
C109 C111 1.48(3) . ?
C103 F33 1.37(3) . ?
C103 F32 1.37(3) . ?
C17 H17 0.9500 . ?
O1 C130 1.20(3) . ?
C68 H68 0.9500 . ?
F1 C72 1.30(3) . ?
C92 H92 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.40(2) . ?
C3 H3 0.9500 . ?
C3 C2 1.38(2) . ?
C31 H31 0.9500 . ?
C36 C37 1.38(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.35(2) . ?
C33 H33 0.9500 . ?
C78 H78 0.9500 . ?
C124 H124 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.38(3) . ?
C14 C13 1.41(3) . ?
C54 C53 1.45(2) . ?
C54 C55 1.37(2) . ?
F43 C112 1.28(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.37(2) . ?
F45 C112 1.33(3) . ?
F46 C111 1.35(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.36(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.36(3) . ?
C7 C6 1.43(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.37(3) . ?
F44 C112 1.31(3) . ?
C2 H2 0.9500 . ?
N11 C45 1.41(3) . ?
N11 C44 1.40(3) . ?
C15 H15 0.9500 . ?
C9 C8 1.38(2) . ?
C21 H21 0.9500 . ?
C59 C64 1.42(3) . ?
C40 H40 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.42(3) . ?
C26 H26 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.37(2) . ?
C52 H52 0.9500 . ?
C52 C51 1.33(3) . ?
C37 H37 0.9500 . ?
F48 C111 1.30(3) . ?
C56 H56 0.9500 . ?
C56 C57 1.38(3) . ?
C19 H19 0.9500 . ?
C57 H57 0.9500 . ?
C57 C58 1.38(3) . ?
C49 H49 0.9500 . ?
C49 C48 1.47(3) . ?
C49 C50 1.43(3) . ?
C130 C129 1.46(4) . ?
C130 C131 1.49(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.39(3) . ?
F40 C119 1.22(3) . ?
C8 H8 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.43(3) . ?
C58 H58 0.9500 . ?
C51 H51 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.33(3) . ?
C47 C46 1.31(3) . ?
C48 H48 0.9500 . ?
C61 H61 0.9500 . ?
C61 C62 1.27(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.28(2) . ?
C119 F41 1.47(3) . ?
C45 C46 1.43(3) . ?
C45 C50 1.41(3) . ?
C46 H46 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10 0.9500 . ?
C63 H63 0.9500 . ?
C63 C62 1.46(4) . ?
C44 H44 0.9500 . ?
C44 C43 1.35(3) . ?
C43 H43 0.9500 . ?
C62 H62 0.9500 . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C131 H13A 0.9800 . ?
C131 H13B 0.9800 . ?
C131 H13C 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
N3 Ir1 N7 91.1(5) . . ?
N3 Ir1 N1 171.2(6) . . ?
N3 Ir1 N5 95.7(6) . . ?
N3 Ir1 C18 79.9(7) . . ?
N3 Ir1 C9 95.3(6) . . ?
N1 Ir1 N7 94.2(5) . . ?
N1 Ir1 N5 92.3(6) . . ?
N1 Ir1 C18 92.5(7) . . ?
N1 Ir1 C9 80.2(6) . . ?
N5 Ir1 N7 76.3(5) . . ?
C18 Ir1 N7 96.2(6) . . ?
C18 Ir1 N5 171.3(7) . . ?
C18 Ir1 C9 90.6(7) . . ?
C9 Ir1 N7 171.4(6) . . ?
C9 Ir1 N5 97.3(6) . . ?
N9 Ir2 N12 98.6(5) . . ?
N9 Ir2 N13 90.8(6) . . ?
N9 Ir2 C41 80.3(6) . . ?
N9 Ir2 N10 172.5(6) . . ?
N13 Ir2 N12 76.2(5) . . ?
C41 Ir2 N12 176.9(6) . . ?
C41 Ir2 N13 100.9(6) . . ?
C41 Ir2 N10 93.7(7) . . ?
N10 Ir2 N12 87.6(6) . . ?
N10 Ir2 N13 94.8(7) . . ?
C50 Ir2 N9 95.0(7) . . ?
C50 Ir2 N12 94.7(6) . . ?
C50 Ir2 N13 169.9(7) . . ?
C50 Ir2 C41 88.3(7) . . ?
C50 Ir2 N10 80.2(8) . . ?
C24 N6 C27 129.7(13) . . ?
C26 N6 C24 106.2(13) . . ?
C26 N6 C27 124.0(14) . . ?
C75 C76 H76 120.7 . . ?
C77 C76 H76 120.7 . . ?
C77 C76 C75 118.5(15) . . ?
C23 N7 Ir1 116.8(10) . . ?
C19 N7 Ir1 124.7(10) . . ?
C19 N7 C23 118.5(13) . . ?
N4 N3 Ir1 114.8(11) . . ?
C10 N3 Ir1 142.2(13) . . ?
C10 N3 N4 103.0(14) . . ?
C105 C106 H106 119.1 . . ?
C105 C106 C107 121.9(16) . . ?
C107 C106 H106 119.1 . . ?
N2 N1 Ir1 115.9(10) . . ?
N2 N1 C1 103.4(14) . . ?
C1 N1 Ir1 139.0(12) . . ?
C24 N5 Ir1 115.2(11) . . ?
C24 N5 C25 107.2(14) . . ?
C25 N5 Ir1 137.5(11) . . ?
C97 C98 H98 118.6 . . ?
C99 C98 H98 118.6 . . ?
C99 C98 C97 122.8(16) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(16) . . ?
C65 C70 H70 118.6 . . ?
C65 C70 C69 122.7(16) . . ?
C69 C70 H70 118.6 . . ?
N8 N9 Ir2 115.2(10) . . ?
C33 N9 Ir2 138.5(12) . . ?
C33 N9 N8 106.0(13) . . ?
C122 C123 C127 121.8(16) . . ?
C122 C123 C124 119.0(15) . . ?
C124 C123 C127 119.2(15) . . ?
N1 N2 C4 114.1(14) . . ?
N1 N2 C3 111.6(15) . . ?
C3 N2 C4 134.3(15) . . ?
N3 N4 C13 116.3(14) . . ?
N3 N4 C12 113.1(15) . . ?
C12 N4 C13 130.6(15) . . ?
C106 C105 C110 117.0(14) . . ?
C106 C105 B2 121.3(14) . . ?
C110 C105 B2 121.3(13) . . ?
C115 C114 H114 118.4 . . ?
C115 C114 C113 123.2(15) . . ?
C113 C114 H114 118.4 . . ?
C70 C65 C66 115.2(15) . . ?
C70 C65 B1 125.6(14) . . ?
C66 C65 B1 118.4(13) . . ?
N9 N8 C36 115.5(13) . . ?
C35 N8 N9 110.6(14) . . ?
C35 N8 C36 133.8(15) . . ?
C81 C86 H86 118.1 . . ?
C85 C86 H86 118.1 . . ?
C85 C86 C81 123.7(16) . . ?
C54 N12 Ir2 116.8(11) . . ?
C58 N12 Ir2 125.0(12) . . ?
C58 N12 C54 117.9(15) . . ?
C126 C121 C122 114.7(14) . . ?
C126 C121 B2 122.4(14) . . ?
C122 C121 B2 122.8(14) . . ?
F37 C120 F38 106.8(15) . . ?
F37 C120 F39 107.2(15) . . ?
F37 C120 C115 113.3(15) . . ?
F38 C120 F39 106.5(15) . . ?
F38 C120 C115 111.5(15) . . ?
F39 C120 C115 111.2(15) . . ?
C74 C73 B1 122.1(13) . . ?
C78 C73 C74 115.4(14) . . ?
C78 C73 B1 121.8(13) . . ?
C76 C75 C74 120.6(15) . . ?
C76 C75 C80 120.0(16) . . ?
C74 C75 C80 119.4(16) . . ?
C121 C126 H126 118.0 . . ?
C121 C126 C125 124.0(15) . . ?
C125 C126 H126 118.0 . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0(14) . . ?
C75 C74 H74 120.0 . . ?
C98 C97 B2 121.8(13) . . ?
C102 C97 C98 114.8(14) . . ?
C102 C97 B2 122.6(14) . . ?
F24 C80 F23 100.7(17) . . ?
F24 C80 C75 116.6(18) . . ?
F22 C80 F24 103.4(17) . . ?
F22 C80 F23 107.6(18) . . ?
F22 C80 C75 116.3(18) . . ?
F23 C80 C75 110.8(17) . . ?
F19 C79 C77 112.0(15) . . ?
F20 C79 F19 102.6(14) . . ?
F20 C79 C77 114.2(15) . . ?
F21 C79 F19 105.9(15) . . ?
F21 C79 F20 107.9(15) . . ?
F21 C79 C77 113.5(15) . . ?
C83 C84 H84 122.4 . . ?
C85 C84 H84 122.4 . . ?
C85 C84 C83 115.2(17) . . ?
C113 C118 H118 118.5 . . ?
C113 C118 C117 123.0(16) . . ?
C117 C118 H118 118.5 . . ?
C84 C83 C82 121.8(16) . . ?
C84 C83 C88 121.3(17) . . ?
C82 C83 C88 116.8(17) . . ?
C21 C20 H20 121.2 . . ?
C19 C20 H20 121.2 . . ?
C19 C20 C21 117.6(15) . . ?
C114 C115 C120 121.9(15) . . ?
C114 C115 C116 120.2(15) . . ?
C116 C115 C120 117.9(15) . . ?
C90 C91 C96 119.6(17) . . ?
C92 C91 C90 119.8(16) . . ?
C92 C91 C96 120.3(18) . . ?
C53 N14 C59 127.5(15) . . ?
C52 N14 C53 107.0(15) . . ?
C52 N14 C59 125.5(16) . . ?
C114 C113 C118 115.1(14) . . ?
C114 C113 B2 123.2(14) . . ?
C118 C113 B2 121.3(14) . . ?
C93 C94 H94 117.5 . . ?
C93 C94 C89 124.9(15) . . ?
C89 C94 H94 117.5 . . ?
F28 C128 C125 113.2(15) . . ?
F29 C128 F28 104.1(15) . . ?
F29 C128 C125 112.2(15) . . ?
F30 C128 F28 105.6(15) . . ?
F30 C128 F29 107.2(15) . . ?
F30 C128 C125 113.7(16) . . ?
C65 C66 H66 118.9 . . ?
C67 C66 C65 122.1(15) . . ?
C67 C66 H66 118.9 . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(17) . . ?
C31 C30 H30 120.2 . . ?
C105 C110 H110 119.8 . . ?
C105 C110 C109 120.5(15) . . ?
C109 C110 H110 119.8 . . ?
C106 C107 C112 119(2) . . ?
C108 C107 C106 121.3(17) . . ?
C108 C107 C112 120(2) . . ?
C53 N13 Ir2 113.6(11) . . ?
C53 N13 C51 108.0(16) . . ?
C51 N13 Ir2 138.2(12) . . ?
C76 C77 C79 120.9(15) . . ?
C78 C77 C76 122.4(16) . . ?
C78 C77 C79 116.7(15) . . ?
C97 C102 H102 119.0 . . ?
C97 C102 C101 121.9(16) . . ?
C101 C102 H102 119.0 . . ?
C86 C81 B1 121.5(14) . . ?
C82 C81 C86 114.5(15) . . ?
C82 C81 B1 123.9(14) . . ?
C17 C16 H16 118.1 . . ?
C17 C16 C15 123.8(19) . . ?
C15 C16 H16 118.1 . . ?
C23 C22 H22 120.0 . . ?
C23 C22 C21 120.1(16) . . ?
C21 C22 H22 120.0 . . ?
C91 C90 H90 118.0 . . ?
C89 C90 C91 124.0(15) . . ?
C89 C90 H90 118.0 . . ?
C102 C101 C103 116.9(18) . . ?
C100 C101 C102 120.5(17) . . ?
C100 C101 C103 122.6(18) . . ?
C35 C34 H34 126.4 . . ?
C33 C34 H34 126.4 . . ?
C33 C34 C35 107.1(16) . . ?
C123 C122 C121 124.7(15) . . ?
C123 C122 H122 117.7 . . ?
C121 C122 H122 117.7 . . ?
C101 C100 H100 120.4 . . ?
C101 C100 C99 119.1(17) . . ?
C99 C100 H100 120.4 . . ?
N7 C23 C24 110.8(13) . . ?
C22 C23 N7 120.5(15) . . ?
C22 C23 C24 128.7(15) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.1(17) . . ?
C30 C29 H29 120.0 . . ?
C86 C85 C84 122.9(17) . . ?
C86 C85 C87 121.1(17) . . ?
C84 C85 C87 115.9(17) . . ?
C94 C93 C92 121.1(15) . . ?
C94 C93 C95 119.7(16) . . ?
C92 C93 C95 119.2(16) . . ?
C126 C125 C128 122.2(15) . . ?
C124 C125 C126 120.2(15) . . ?
C124 C125 C128 117.6(15) . . ?
C5 C4 N2 119.9(16) . . ?
C9 C4 N2 115.5(15) . . ?
C9 C4 C5 124.5(17) . . ?
C36 C41 Ir2 114.1(11) . . ?
C40 C41 Ir2 130.1(12) . . ?
C40 C41 C36 115.7(15) . . ?
C83 C82 H82 119.1 . . ?
C81 C82 C83 121.8(16) . . ?
C81 C82 H82 119.1 . . ?
N8 C35 C34 106.0(16) . . ?
N8 C35 H35 127.0 . . ?
C34 C35 H35 127.0 . . ?
C118 C117 C119 117.9(18) . . ?
C116 C117 C118 119.6(17) . . ?
C116 C117 C119 122.5(19) . . ?
C65 B1 C73 115.8(13) . . ?
C65 B1 C81 104.4(13) . . ?
C81 B1 C73 109.7(13) . . ?
C89 B1 C65 114.3(14) . . ?
C89 B1 C73 99.7(12) . . ?
C89 B1 C81 113.2(13) . . ?
C98 C99 C100 120.5(17) . . ?
C98 C99 C104 118.8(18) . . ?
C100 C99 C104 120.6(18) . . ?
N6 C24 C23 129.2(14) . . ?
N5 C24 N6 109.7(14) . . ?
N5 C24 C23 120.2(14) . . ?
C28 C27 N6 120.5(15) . . ?
C32 C27 N6 118.5(15) . . ?
C32 C27 C28 121.0(16) . . ?
C66 C67 C68 119.3(16) . . ?
C66 C67 C71 118.8(17) . . ?
C68 C67 C71 121.9(17) . . ?
F18 C87 F17 99(2) . . ?
F18 C87 F16 114(2) . . ?
F18 C87 C85 112.4(18) . . ?
F17 C87 C85 109.9(19) . . ?
F16 C87 F17 101.7(18) . . ?
F16 C87 C85 117(2) . . ?
C115 C116 H116 120.5 . . ?
C117 C116 C115 118.9(16) . . ?
C117 C116 H116 120.5 . . ?
C107 C108 H108 121.1 . . ?
C107 C108 C109 117.7(18) . . ?
C109 C108 H108 121.1 . . ?
C40 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C38 C39 C40 119.6(17) . . ?
F13 C88 F15 106.2(19) . . ?
F13 C88 F14 108(2) . . ?
F13 C88 C83 112(2) . . ?
F15 C88 C83 110.9(19) . . ?
F14 C88 F15 107(2) . . ?
F14 C88 C83 112.9(19) . . ?
N11 N10 Ir2 114.3(13) . . ?
N11 N10 C42 109.1(17) . . ?
C42 N10 Ir2 136.5(17) . . ?
C17 C18 Ir1 126.8(13) . . ?
C13 C18 Ir1 117.4(15) . . ?
C13 C18 C17 115.6(17) . . ?
C59 C60 H60 120.5 . . ?
C59 C60 C61 119(2) . . ?
C61 C60 H60 120.5 . . ?
F12 C96 F11 104.2(18) . . ?
F12 C96 C91 116.9(19) . . ?
F12 C96 F10 106.8(19) . . ?
F11 C96 C91 113.4(19) . . ?
F11 C96 F10 100.1(19) . . ?
F10 C96 C91 113.7(18) . . ?
C70 C69 C72 119.6(17) . . ?
C68 C69 C70 121.2(17) . . ?
C68 C69 C72 119.2(18) . . ?
C110 C109 C111 118.4(18) . . ?
C108 C109 C110 121.4(17) . . ?
C108 C109 C111 120.2(19) . . ?
F31 C103 C101 118(2) . . ?
F31 C103 F33 106(2) . . ?
F31 C103 F32 106(2) . . ?
F33 C103 C101 112(2) . . ?
F33 C103 F32 103(2) . . ?
F32 C103 C101 111(2) . . ?
C16 C17 C18 117.9(18) . . ?
C16 C17 H17 121.0 . . ?
C18 C17 H17 121.0 . . ?
F25 C127 F26 104.6(16) . . ?
F25 C127 F27 108.5(17) . . ?
F25 C127 C123 113.9(17) . . ?
F26 C127 C123 111.0(16) . . ?
F27 C127 F26 104.9(17) . . ?
F27 C127 C123 113.2(16) . . ?
C94 C89 B1 122.5(14) . . ?
C90 C89 C94 112.2(14) . . ?
C90 C89 B1 124.3(14) . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.4(16) . . ?
C69 C68 H68 120.3 . . ?
C91 C92 C93 117.7(16) . . ?
C91 C92 H92 121.2 . . ?
C93 C92 H92 121.2 . . ?
C27 C32 H32 120.6 . . ?
C27 C32 C31 118.8(17) . . ?
C31 C32 H32 120.6 . . ?
N2 C3 H3 126.5 . . ?
N2 C3 C2 107.0(16) . . ?
C2 C3 H3 126.5 . . ?
F35 C104 C99 111.3(19) . . ?
F36 C104 F35 108(2) . . ?
F36 C104 F34 105.9(19) . . ?
F36 C104 C99 113.5(19) . . ?
F34 C104 F35 106.3(18) . . ?
F34 C104 C99 111.7(19) . . ?
C30 C31 C32 120.5(18) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C41 C36 N8 114.6(14) . . ?
C37 C36 N8 120.8(15) . . ?
C37 C36 C41 124.5(16) . . ?
N5 C25 H25 126.8 . . ?
C26 C25 N5 106.5(15) . . ?
C26 C25 H25 126.8 . . ?
N9 C33 C34 110.2(16) . . ?
N9 C33 H33 124.9 . . ?
C34 C33 H33 124.9 . . ?
C73 C78 H78 118.5 . . ?
C77 C78 C73 123.0(15) . . ?
C77 C78 H78 118.5 . . ?
C123 C124 H124 121.3 . . ?
C125 C124 C123 117.4(15) . . ?
C125 C124 H124 121.3 . . ?
F7 C95 F8 104.1(17) . . ?
F7 C95 F9 106.7(16) . . ?
F7 C95 C93 114.3(17) . . ?
F8 C95 C93 111.1(16) . . ?
F9 C95 F8 105.4(17) . . ?
F9 C95 C93 114.3(17) . . ?
C15 C14 H14 121.0 . . ?
C15 C14 C13 118.0(18) . . ?
C13 C14 H14 121.0 . . ?
N12 C54 C53 110.3(15) . . ?
C55 C54 N12 121.1(16) . . ?
C55 C54 C53 128.5(17) . . ?
N1 C1 H1 123.7 . . ?
N1 C1 C2 112.6(16) . . ?
C2 C1 H1 123.7 . . ?
F2 C72 F3 108(2) . . ?
F2 C72 C69 112.3(19) . . ?
F3 C72 C69 110.4(18) . . ?
F1 C72 F2 109(2) . . ?
F1 C72 F3 104(2) . . ?
F1 C72 C69 112.0(19) . . ?
C4 C5 H5 121.3 . . ?
C6 C5 C4 117.4(19) . . ?
C6 C5 H5 121.3 . . ?
N14 C53 C54 129.5(16) . . ?
N13 C53 N14 108.0(15) . . ?
N13 C53 C54 122.5(16) . . ?
C8 C7 H7 120.7 . . ?
C8 C7 C6 118.6(18) . . ?
C6 C7 H7 120.7 . . ?
C54 C55 H55 119.6 . . ?
C54 C55 C56 120.8(18) . . ?
C56 C55 H55 119.6 . . ?
C3 C2 H2 127.4 . . ?
C1 C2 C3 105.3(16) . . ?
C1 C2 H2 127.4 . . ?
N10 N11 C45 115.9(16) . . ?
N10 N11 C44 104.9(18) . . ?
C44 N11 C45 139.1(19) . . ?
C16 C15 H15 120.9 . . ?
C14 C15 C16 118.3(18) . . ?
C14 C15 H15 120.9 . . ?
C4 C9 Ir1 113.3(12) . . ?
C8 C9 Ir1 131.3(14) . . ?
C8 C9 C4 115.1(16) . . ?
C20 C21 C22 120.4(16) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C60 C59 N14 120.2(19) . . ?
C60 C59 C64 125(2) . . ?
C64 C59 N14 115.1(19) . . ?
C41 C40 C39 121.1(16) . . ?
C41 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C59 C64 H64 123.3 . . ?
C59 C64 C63 113(2) . . ?
C63 C64 H64 123.3 . . ?
N6 C26 C25 110.3(16) . . ?
N6 C26 H26 124.8 . . ?
C25 C26 H26 124.8 . . ?
C39 C38 H38 119.3 . . ?
C37 C38 C39 121.4(18) . . ?
C37 C38 H38 119.3 . . ?
N14 C52 H52 125.6 . . ?
C51 C52 N14 108.7(17) . . ?
C51 C52 H52 125.6 . . ?
C36 C37 H37 121.2 . . ?
C38 C37 C36 117.5(17) . . ?
C38 C37 H37 121.2 . . ?
C105 B2 C121 104.1(12) . . ?
C105 B2 C97 110.8(12) . . ?
C121 B2 C97 112.0(12) . . ?
C113 B2 C105 113.2(12) . . ?
C113 B2 C121 113.9(13) . . ?
C113 B2 C97 103.1(12) . . ?
F6 C71 F4 106.0(18) . . ?
F6 C71 F5 104.1(19) . . ?
F6 C71 C67 115.8(18) . . ?
F4 C71 F5 103.5(18) . . ?
F4 C71 C67 114.0(19) . . ?
F5 C71 C67 112.2(19) . . ?
C55 C56 H56 121.0 . . ?
C55 C56 C57 118.0(19) . . ?
C57 C56 H56 121.0 . . ?
N7 C19 C20 122.8(14) . . ?
N7 C19 H19 118.6 . . ?
C20 C19 H19 118.6 . . ?
C56 C57 H57 119.7 . . ?
C56 C57 C58 120.6(19) . . ?
C58 C57 H57 119.7 . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
C50 C49 C48 118(2) . . ?
O1 C130 C129 121(3) . . ?
O1 C130 C131 122(3) . . ?
C129 C130 C131 117(3) . . ?
N10 C42 H42 124.8 . . ?
N10 C42 C43 110(2) . . ?
C43 C42 H42 124.8 . . ?
C7 C8 C9 123.5(18) . . ?
C7 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
C18 C13 N4 111.5(16) . . ?
C18 C13 C14 126.3(19) . . ?
C14 C13 N4 121.8(17) . . ?
N4 C12 H12 129.7 . . ?
N4 C12 C11 100.7(16) . . ?
C11 C12 H12 129.7 . . ?
N12 C58 C57 121.6(18) . . ?
N12 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
N13 C51 H51 126.0 . . ?
C52 C51 N13 108.1(17) . . ?
C52 C51 H51 126.0 . . ?
C48 C47 H47 118.2 . . ?
C46 C47 H47 118.2 . . ?
C46 C47 C48 124(2) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 C49 120(2) . . ?
C47 C48 H48 120.0 . . ?
C60 C61 H61 118.5 . . ?
C62 C61 C60 123(3) . . ?
C62 C61 H61 118.5 . . ?
C12 C11 H11 125.4 . . ?
C10 C11 C12 109.1(17) . . ?
C10 C11 H11 125.4 . . ?
F42 C119 C117 118(2) . . ?
F42 C119 F41 92(2) . . ?
F40 C119 F42 124(2) . . ?
F40 C119 C117 116(2) . . ?
F40 C119 F41 86(2) . . ?
F41 C119 C117 107(2) . . ?
N11 C45 C46 123.6(19) . . ?
C50 C45 N11 115.3(18) . . ?
C50 C45 C46 121(2) . . ?
C47 C46 C45 120(2) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C5 C6 C7 120.8(19) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
N3 C10 H10 123.0 . . ?
C11 C10 N3 114.1(18) . . ?
C11 C10 H10 123.0 . . ?
C64 C63 H63 120.1 . . ?
C64 C63 C62 120(2) . . ?
C62 C63 H63 120.1 . . ?
N11 C44 H44 123.6 . . ?
C43 C44 N11 113(2) . . ?
C43 C44 H44 123.6 . . ?
C42 C43 H43 128.6 . . ?
C44 C43 C42 103(2) . . ?
C44 C43 H43 128.6 . . ?
C61 C62 C63 120(3) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 H62 120.0 . . ?
C130 C129 H12A 109.5 . . ?
C130 C129 H12B 109.5 . . ?
C130 C129 H12C 109.5 . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C130 C131 H13A 109.5 . . ?
C130 C131 H13B 109.5 . . ?
C130 C131 H13C 109.5 . . ?
H13A C131 H13B 109.5 . . ?
H13A C131 H13C 109.5 . . ?
H13B C131 H13C 109.5 . . ?
C49 C50 Ir2 128.1(15) . . ?
C45 C50 Ir2 113.9(15) . . ?
C45 C50 C49 117.2(18) . . ?
F47 C111 C109 118(2) . . ?
F47 C111 F46 101(2) . . ?
F47 C111 F48 109(2) . . ?
F46 C111 C109 114(2) . . ?
F48 C111 C109 112(2) . . ?
F48 C111 F46 101(2) . . ?
F43 C112 C107 115(2) . . ?
F43 C112 F45 106(2) . . ?
F43 C112 F44 103(2) . . ?
F45 C112 C107 113(2) . . ?
F44 C112 C107 117(2) . . ?
F44 C112 F45 101(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
Ir1 N7 C23 C22 -174.7(12) . . . . ?
Ir1 N7 C23 C24 3.4(16) . . . . ?
Ir1 N7 C19 C20 176.4(11) . . . . ?
Ir1 N3 N4 C13 0.2(18) . . . . ?
Ir1 N3 N4 C12 -179.8(12) . . . . ?
Ir1 N3 C10 C11 178.7(15) . . . . ?
Ir1 N1 N2 C4 11.3(18) . . . . ?
Ir1 N1 N2 C3 -169.0(11) . . . . ?
Ir1 N1 C1 C2 163.8(14) . . . . ?
Ir1 N5 C24 N6 -178.3(10) . . . . ?
Ir1 N5 C24 C23 -8(2) . . . . ?
Ir1 N5 C25 C26 179.6(13) . . . . ?
Ir1 C18 C17 C16 172.5(14) . . . . ?
Ir1 C18 C13 N4 2(2) . . . . ?
Ir1 C18 C13 C14 -171.0(15) . . . . ?
Ir1 C9 C8 C7 175.8(14) . . . . ?
Ir2 N9 N8 C35 -176.3(11) . . . . ?
Ir2 N9 N8 C36 1.9(17) . . . . ?
Ir2 N9 C33 C34 174.1(13) . . . . ?
Ir2 N12 C54 C53 -7.5(17) . . . . ?
Ir2 N12 C54 C55 171.8(13) . . . . ?
Ir2 N12 C58 C57 -172.7(13) . . . . ?
Ir2 N13 C53 N14 175.8(11) . . . . ?
Ir2 N13 C53 C54 -5(2) . . . . ?
Ir2 N13 C51 C52 -176.8(14) . . . . ?
Ir2 C41 C36 N8 -4.1(17) . . . . ?
Ir2 C41 C36 C37 179.0(13) . . . . ?
Ir2 C41 C40 C39 -176.5(12) . . . . ?
Ir2 N10 N11 C45 0(2) . . . . ?
Ir2 N10 N11 C44 -176.7(13) . . . . ?
Ir2 N10 C42 C43 175.0(16) . . . . ?
F37 C120 C115 C114 -7(2) . . . . ?
F37 C120 C115 C116 172.0(15) . . . . ?
F28 C128 C125 C126 26(2) . . . . ?
F28 C128 C125 C124 -153.7(16) . . . . ?
F19 C79 C77 C76 123.7(18) . . . . ?
F19 C79 C77 C78 -55(2) . . . . ?
F20 C79 C77 C76 -120.3(18) . . . . ?
F20 C79 C77 C78 61(2) . . . . ?
F38 C120 C115 C114 113.1(18) . . . . ?
F38 C120 C115 C116 -68(2) . . . . ?
F21 C79 C77 C76 4(2) . . . . ?
F21 C79 C77 C78 -175.2(15) . . . . ?
F29 C128 C125 C126 143.6(17) . . . . ?
F29 C128 C125 C124 -36(2) . . . . ?
F39 C120 C115 C114 -128.2(17) . . . . ?
F39 C120 C115 C116 51(2) . . . . ?
F30 C128 C125 C126 -94(2) . . . . ?
F30 C128 C125 C124 86(2) . . . . ?
N6 C27 C32 C31 -175.8(15) . . . . ?
C76 C75 C74 C73 3(2) . . . . ?
C76 C75 C80 F24 159.7(18) . . . . ?
C76 C75 C80 F22 37(3) . . . . ?
C76 C75 C80 F23 -86(2) . . . . ?
C76 C77 C78 C73 -1(3) . . . . ?
N7 C23 C24 N6 171.0(15) . . . . ?
N7 C23 C24 N5 3(2) . . . . ?
N3 N4 C13 C18 -1(2) . . . . ?
N3 N4 C13 C14 171.9(16) . . . . ?
N3 N4 C12 C11 0.9(19) . . . . ?
C106 C105 C110 C109 0(2) . . . . ?
C106 C105 B2 C121 -85.3(17) . . . . ?
C106 C105 B2 C97 154.1(14) . . . . ?
C106 C105 B2 C113 39(2) . . . . ?
C106 C107 C108 C109 3(3) . . . . ?
C106 C107 C112 F43 -44(3) . . . . ?
C106 C107 C112 F45 78(3) . . . . ?
C106 C107 C112 F44 -165(2) . . . . ?
N1 N2 C4 C5 172.9(16) . . . . ?
N1 N2 C4 C9 -9(2) . . . . ?
N1 N2 C3 C2 1(2) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
N5 C25 C26 N6 2(2) . . . . ?
C98 C97 C102 C101 -1(2) . . . . ?
C98 C97 B2 C105 -40.9(19) . . . . ?
C98 C97 B2 C121 -156.7(14) . . . . ?
C98 C97 B2 C113 80.4(17) . . . . ?
C98 C99 C104 F35 -90(2) . . . . ?
C98 C99 C104 F36 32(3) . . . . ?
C98 C99 C104 F34 151.1(18) . . . . ?
C28 C27 C32 C31 5(3) . . . . ?
C70 C65 C66 C67 1(2) . . . . ?
C70 C65 B1 C73 32(2) . . . . ?
C70 C65 B1 C81 -88.7(18) . . . . ?
C70 C65 B1 C89 147.1(15) . . . . ?
C70 C69 C68 C67 1(3) . . . . ?
C70 C69 C72 F2 -89(2) . . . . ?
C70 C69 C72 F3 149.6(18) . . . . ?
C70 C69 C72 F1 34(3) . . . . ?
N9 N8 C35 C34 1.0(19) . . . . ?
N9 N8 C36 C41 2(2) . . . . ?
N9 N8 C36 C37 178.5(14) . . . . ?
N2 N1 C1 C2 0.0(19) . . . . ?
N2 C4 C5 C6 -177.4(17) . . . . ?
N2 C4 C9 Ir1 2(2) . . . . ?
N2 C4 C9 C8 177.5(15) . . . . ?
N2 C3 C2 C1 -1(2) . . . . ?
N4 N3 C10 C11 -1(2) . . . . ?
N4 C12 C11 C10 -1(2) . . . . ?
C105 C106 C107 C108 -5(3) . . . . ?
C105 C106 C107 C112 178(2) . . . . ?
C105 C110 C109 C108 -2(3) . . . . ?
C105 C110 C109 C111 177.6(18) . . . . ?
C114 C115 C116 C117 -1(3) . . . . ?
C114 C113 B2 C105 31(2) . . . . ?
C114 C113 B2 C121 149.4(14) . . . . ?
C114 C113 B2 C97 -89.1(17) . . . . ?
C65 C70 C69 C68 1(3) . . . . ?
C65 C70 C69 C72 -179.5(17) . . . . ?
C65 C66 C67 C68 1(3) . . . . ?
C65 C66 C67 C71 178.7(17) . . . . ?
C65 B1 C89 C94 -38(2) . . . . ?
C65 B1 C89 C90 154.8(14) . . . . ?
N8 N9 C33 C34 0.2(19) . . . . ?
N8 C36 C37 C38 178.9(15) . . . . ?
C86 C81 C82 C83 1(2) . . . . ?
C86 C81 B1 C65 84.4(18) . . . . ?
C86 C81 B1 C73 -40(2) . . . . ?
C86 C81 B1 C89 -150.7(15) . . . . ?
C86 C85 C87 F18 21(3) . . . . ?
C86 C85 C87 F17 -89(2) . . . . ?
C86 C85 C87 F16 156(2) . . . . ?
N12 C54 C53 N14 -172.7(17) . . . . ?
N12 C54 C53 N13 8(2) . . . . ?
N12 C54 C55 C56 2(3) . . . . ?
C121 C126 C125 C128 -178.2(16) . . . . ?
C121 C126 C125 C124 2(3) . . . . ?
C120 C115 C116 C117 179.9(17) . . . . ?
C73 B1 C89 C94 86.6(16) . . . . ?
C73 B1 C89 C90 -81.0(17) . . . . ?
C75 C76 C77 C79 -178.0(16) . . . . ?
C75 C76 C77 C78 1(3) . . . . ?
C126 C121 C122 C123 0(2) . . . . ?
C126 C121 B2 C105 -75.2(17) . . . . ?
C126 C121 B2 C97 44.5(19) . . . . ?
C126 C121 B2 C113 161.0(14) . . . . ?
C126 C125 C124 C123 0(2) . . . . ?
C74 C73 B1 C65 37(2) . . . . ?
C74 C73 B1 C81 154.4(14) . . . . ?
C74 C73 B1 C89 -86.6(17) . . . . ?
C74 C73 C78 C77 2(2) . . . . ?
C74 C75 C80 F24 -21(3) . . . . ?
C74 C75 C80 F22 -143.4(19) . . . . ?
C74 C75 C80 F23 93(2) . . . . ?
C97 C98 C99 C100 -6(3) . . . . ?
C97 C98 C99 C104 175.5(17) . . . . ?
C97 C102 C101 C100 2(3) . . . . ?
C97 C102 C101 C103 -177.5(18) . . . . ?
C80 C75 C74 C73 -176.2(16) . . . . ?
C79 C77 C78 C73 177.9(15) . . . . ?
C84 C83 C82 C81 -1(3) . . . . ?
C84 C83 C88 F13 -122(2) . . . . ?
C84 C83 C88 F15 -3(3) . . . . ?
C84 C83 C88 F14 117(2) . . . . ?
C84 C85 C87 F18 -157(2) . . . . ?
C84 C85 C87 F17 94(2) . . . . ?
C84 C85 C87 F16 -22(3) . . . . ?
C118 C113 B2 C105 -157.4(14) . . . . ?
C118 C113 B2 C121 -39(2) . . . . ?
C118 C113 B2 C97 82.9(17) . . . . ?
C118 C117 C116 C115 0(3) . . . . ?
C118 C117 C119 F42 43(3) . . . . ?
C118 C117 C119 F40 -122(3) . . . . ?
C118 C117 C119 F41 144.5(18) . . . . ?
C83 C84 C85 C86 1(3) . . . . ?
C83 C84 C85 C87 178.9(19) . . . . ?
C115 C114 C113 C118 3(2) . . . . ?
C115 C114 C113 B2 175.5(14) . . . . ?
C91 C90 C89 C94 5(2) . . . . ?
C91 C90 C89 B1 174.1(15) . . . . ?
N14 C59 C64 C63 179.4(19) . . . . ?
N14 C52 C51 N13 3(2) . . . . ?
C113 C114 C115 C120 178.5(16) . . . . ?
C113 C114 C115 C116 -1(2) . . . . ?
C113 C118 C117 C116 2(3) . . . . ?
C113 C118 C117 C119 -176.1(19) . . . . ?
C94 C93 C92 C91 1(2) . . . . ?
C94 C93 C95 F7 31(2) . . . . ?
C94 C93 C95 F8 -87(2) . . . . ?
C94 C93 C95 F9 154.3(17) . . . . ?
C128 C125 C124 C123 179.4(16) . . . . ?
C66 C65 B1 C73 -158.8(14) . . . . ?
C66 C65 B1 C81 80.5(17) . . . . ?
C66 C65 B1 C89 -44(2) . . . . ?
C66 C67 C68 C69 -2(3) . . . . ?
C66 C67 C71 F6 -34(3) . . . . ?
C66 C67 C71 F4 -157.1(18) . . . . ?
C66 C67 C71 F5 86(2) . . . . ?
C110 C105 B2 C121 87.3(17) . . . . ?
C110 C105 B2 C97 -33(2) . . . . ?
C110 C105 B2 C113 -148.5(14) . . . . ?
C110 C109 C111 F47 -36(3) . . . . ?
C110 C109 C111 F46 -155(2) . . . . ?
C110 C109 C111 F48 91(3) . . . . ?
C107 C106 C105 C110 3(2) . . . . ?
C107 C106 C105 B2 176.2(16) . . . . ?
C107 C108 C109 C110 1(3) . . . . ?
C107 C108 C109 C111 -179(2) . . . . ?
C77 C76 C75 C74 -2(3) . . . . ?
C77 C76 C75 C80 177.4(17) . . . . ?
C102 C97 B2 C105 149.7(15) . . . . ?
C102 C97 B2 C121 34(2) . . . . ?
C102 C97 B2 C113 -88.9(17) . . . . ?
C102 C101 C100 C99 -4(3) . . . . ?
C102 C101 C103 F31 -38(3) . . . . ?
C102 C101 C103 F33 85(2) . . . . ?
C102 C101 C103 F32 -160.3(18) . . . . ?
C81 C86 C85 C84 -1(3) . . . . ?
C81 C86 C85 C87 -178.8(19) . . . . ?
C81 B1 C89 C94 -157.0(14) . . . . ?
C81 B1 C89 C90 35(2) . . . . ?
C22 C23 C24 N6 -11(3) . . . . ?
C22 C23 C24 N5 -178.8(16) . . . . ?
C90 C91 C96 F12 -12(3) . . . . ?
C90 C91 C96 F11 -133.2(19) . . . . ?
C90 C91 C96 F10 113(2) . . . . ?
C90 C91 C92 C93 3(2) . . . . ?
C101 C100 C99 C98 6(3) . . . . ?
C101 C100 C99 C104 -175.0(18) . . . . ?
C122 C123 C127 F25 -30(3) . . . . ?
C122 C123 C127 F26 -147.7(16) . . . . ?
C122 C123 C127 F27 95(2) . . . . ?
C122 C123 C124 C125 -1(2) . . . . ?
C122 C121 C126 C125 -1(2) . . . . ?
C122 C121 B2 C105 100.3(16) . . . . ?
C122 C121 B2 C97 -139.9(14) . . . . ?
C122 C121 B2 C113 -23(2) . . . . ?
C100 C101 C103 F31 143(2) . . . . ?
C100 C101 C103 F33 -94(3) . . . . ?
C100 C101 C103 F32 20(3) . . . . ?
C100 C99 C104 F35 91(2) . . . . ?
C100 C99 C104 F36 -147(2) . . . . ?
C100 C99 C104 F34 -27(3) . . . . ?
C23 N7 C19 C20 -5(2) . . . . ?
C23 C22 C21 C20 0(3) . . . . ?
C29 C28 C27 N6 179.8(15) . . . . ?
C29 C28 C27 C32 -1(3) . . . . ?
C29 C30 C31 C32 4(3) . . . . ?
C85 C86 C81 C82 0(3) . . . . ?
C85 C86 C81 B1 -174.9(17) . . . . ?
C85 C84 C83 C82 0(3) . . . . ?
C85 C84 C83 C88 -177.9(19) . . . . ?
C93 C94 C89 C90 -1(2) . . . . ?
C93 C94 C89 B1 -170.1(15) . . . . ?
C4 N2 C3 C2 -179.2(18) . . . . ?
C4 C5 C6 C7 -2(3) . . . . ?
C4 C9 C8 C7 2(3) . . . . ?
C41 C36 C37 C38 -4(3) . . . . ?
C82 C83 C88 F13 61(3) . . . . ?
C82 C83 C88 F15 178.9(18) . . . . ?
C82 C83 C88 F14 -61(3) . . . . ?
C82 C81 B1 C65 -90.1(18) . . . . ?
C82 C81 B1 C73 145.2(15) . . . . ?
C82 C81 B1 C89 35(2) . . . . ?
C35 N8 C36 C41 179.1(17) . . . . ?
C35 N8 C36 C37 -4(3) . . . . ?
C35 C34 C33 N9 0(2) . . . . ?
C117 C118 C113 C114 -4(2) . . . . ?
C117 C118 C113 B2 -176.4(15) . . . . ?
B1 C65 C66 C67 -169.3(16) . . . . ?
B1 C73 C74 C75 167.4(15) . . . . ?
B1 C73 C78 C77 -168.3(16) . . . . ?
B1 C81 C82 C83 175.7(16) . . . . ?
C99 C98 C97 C102 3(2) . . . . ?
C99 C98 C97 B2 -167.0(15) . . . . ?
C24 N6 C27 C28 64(2) . . . . ?
C24 N6 C27 C32 -115(2) . . . . ?
C24 N6 C26 C25 1(2) . . . . ?
C24 N5 C25 C26 -3.3(19) . . . . ?
C27 N6 C24 N5 -179.0(15) . . . . ?
C27 N6 C24 C23 12(3) . . . . ?
C27 N6 C26 C25 177.1(15) . . . . ?
C27 C28 C29 C30 -2(3) . . . . ?
C27 C32 C31 C30 -6(3) . . . . ?
C116 C117 C119 F42 -136(2) . . . . ?
C116 C117 C119 F40 60(3) . . . . ?
C116 C117 C119 F41 -34(3) . . . . ?
C108 C107 C112 F43 139(2) . . . . ?
C108 C107 C112 F45 -99(3) . . . . ?
C108 C107 C112 F44 18(4) . . . . ?
C108 C109 C111 F47 144(2) . . . . ?
C108 C109 C111 F46 25(3) . . . . ?
C108 C109 C111 F48 -88(3) . . . . ?
C39 C38 C37 C36 4(3) . . . . ?
C88 C83 C82 C81 176.9(18) . . . . ?
N10 N11 C45 C46 175.7(19) . . . . ?
N10 N11 C45 C50 -5(3) . . . . ?
N10 N11 C44 C43 1(2) . . . . ?
N10 C42 C43 C44 1(3) . . . . ?
C60 C59 C64 C63 2(3) . . . . ?
C60 C61 C62 C63 5(4) . . . . ?
C96 C91 C90 C89 179.7(17) . . . . ?
C96 C91 C92 C93 176.5(18) . . . . ?
C69 C70 C65 C66 -2(2) . . . . ?
C69 C70 C65 B1 167.4(16) . . . . ?
C103 C101 C100 C99 174.9(19) . . . . ?
C17 C16 C15 C14 1(3) . . . . ?
C17 C18 C13 N4 176.9(15) . . . . ?
C17 C18 C13 C14 4(3) . . . . ?
C127 C123 C122 C121 -176.6(16) . . . . ?
C127 C123 C124 C125 176.8(16) . . . . ?
C89 C94 C93 C92 -2(2) . . . . ?
C89 C94 C93 C95 176.5(16) . . . . ?
C68 C67 C71 F6 143.8(19) . . . . ?
C68 C67 C71 F4 20(3) . . . . ?
C68 C67 C71 F5 -97(2) . . . . ?
C68 C69 C72 F2 90(2) . . . . ?
C68 C69 C72 F3 -31(3) . . . . ?
C68 C69 C72 F1 -147(2) . . . . ?
C92 C91 C90 C89 -6(3) . . . . ?
C92 C91 C96 F12 174.3(18) . . . . ?
C92 C91 C96 F11 53(3) . . . . ?
C92 C91 C96 F10 -61(3) . . . . ?
C92 C93 C95 F7 -150.5(17) . . . . ?
C92 C93 C95 F8 92(2) . . . . ?
C92 C93 C95 F9 -27(3) . . . . ?
C3 N2 C4 C5 -7(3) . . . . ?
C3 N2 C4 C9 171.4(18) . . . . ?
C31 C30 C29 C28 0(3) . . . . ?
C36 N8 C35 C34 -176.7(17) . . . . ?
C36 C41 C40 C39 -1(2) . . . . ?
C25 N5 C24 N6 3.8(19) . . . . ?
C25 N5 C24 C23 173.7(15) . . . . ?
C33 N9 N8 C35 -0.8(18) . . . . ?
C33 N9 N8 C36 177.4(14) . . . . ?
C33 C34 C35 N8 -1(2) . . . . ?
C78 C73 C74 C75 -3(2) . . . . ?
C78 C73 B1 C65 -153.6(15) . . . . ?
C78 C73 B1 C81 -36(2) . . . . ?
C78 C73 B1 C89 83.2(17) . . . . ?
C124 C123 C122 C121 1(2) . . . . ?
C124 C123 C127 F25 152.7(17) . . . . ?
C124 C123 C127 F26 35(2) . . . . ?
C124 C123 C127 F27 -83(2) . . . . ?
C95 C93 C92 C91 -177.3(16) . . . . ?
C54 N12 C58 C57 1(2) . . . . ?
C54 C55 C56 C57 0(3) . . . . ?
C1 N1 N2 C4 179.5(14) . . . . ?
C1 N1 N2 C3 -0.7(18) . . . . ?
C72 C69 C68 C67 -178.2(18) . . . . ?
C5 C4 C9 Ir1 -179.5(15) . . . . ?
C5 C4 C9 C8 -4(3) . . . . ?
C53 N14 C59 C60 72(3) . . . . ?
C53 N14 C59 C64 -106(2) . . . . ?
C53 N14 C52 C51 -4(2) . . . . ?
C53 N13 C51 C52 -1(2) . . . . ?
C53 C54 C55 C56 -178.8(17) . . . . ?
C55 C54 C53 N14 8(3) . . . . ?
C55 C54 C53 N13 -170.8(18) . . . . ?
C55 C56 C57 C58 -1(3) . . . . ?
N11 N10 C42 C43 -1(2) . . . . ?
N11 C45 C46 C47 -178(2) . . . . ?
N11 C45 C50 Ir2 7(2) . . . . ?
N11 C45 C50 C49 177.5(17) . . . . ?
N11 C44 C43 C42 -1(3) . . . . ?
C15 C16 C17 C18 0(3) . . . . ?
C15 C14 C13 N4 -175.8(17) . . . . ?
C15 C14 C13 C18 -3(3) . . . . ?
C9 C4 C5 C6 5(3) . . . . ?
C21 C20 C19 N7 1(2) . . . . ?
C21 C22 C23 N7 -4(2) . . . . ?
C21 C22 C23 C24 178.4(16) . . . . ?
C59 N14 C53 N13 -177.1(17) . . . . ?
C59 N14 C53 C54 4(3) . . . . ?
C59 N14 C52 C51 176.3(19) . . . . ?
C59 C60 C61 C62 -3(4) . . . . ?
C59 C64 C63 C62 0(3) . . . . ?
C40 C41 C36 N8 179.9(14) . . . . ?
C40 C41 C36 C37 3(2) . . . . ?
C40 C39 C38 C37 -3(3) . . . . ?
C64 C63 C62 C61 -4(4) . . . . ?
C26 N6 C24 N5 -2.8(19) . . . . ?
C26 N6 C24 C23 -171.5(17) . . . . ?
C26 N6 C27 C28 -111.3(19) . . . . ?
C26 N6 C27 C32 70(2) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
C52 N14 C53 N13 3(2) . . . . ?
C52 N14 C53 C54 -176.2(18) . . . . ?
C52 N14 C59 C60 -108(2) . . . . ?
C52 N14 C59 C64 75(3) . . . . ?
B2 C105 C110 C109 -172.6(15) . . . . ?
B2 C121 C126 C125 174.4(15) . . . . ?
B2 C121 C122 C123 -175.6(15) . . . . ?
B2 C97 C102 C101 168.9(15) . . . . ?
C71 C67 C68 C69 -179.7(19) . . . . ?
C56 C57 C58 N12 1(3) . . . . ?
C19 N7 C23 C22 7(2) . . . . ?
C19 N7 C23 C24 -175.3(13) . . . . ?
C19 C20 C21 C22 2(2) . . . . ?
C42 N10 N11 C45 177.0(17) . . . . ?
C42 N10 N11 C44 0(2) . . . . ?
C8 C7 C6 C5 0(3) . . . . ?
C13 N4 C12 C11 -179.1(17) . . . . ?
C13 C18 C17 C16 -2(3) . . . . ?
C13 C14 C15 C16 1(3) . . . . ?
C12 N4 C13 C18 178.6(18) . . . . ?
C12 N4 C13 C14 -8(3) . . . . ?
C12 C11 C10 N3 1(2) . . . . ?
C58 N12 C54 C53 178.4(14) . . . . ?
C58 N12 C54 C55 -2(2) . . . . ?
C51 N13 C53 N14 -1(2) . . . . ?
C51 N13 C53 C54 178.1(16) . . . . ?
C48 C49 C50 Ir2 170.4(15) . . . . ?
C48 C49 C50 C45 2(3) . . . . ?
C48 C47 C46 C45 -1(4) . . . . ?
C61 C60 C59 N14 -178.4(19) . . . . ?
C61 C60 C59 C64 -1(3) . . . . ?
C119 C117 C116 C115 178(2) . . . . ?
C45 N11 C44 C43 -175(2) . . . . ?
C46 C47 C48 C49 -1(4) . . . . ?
C46 C45 C50 Ir2 -173.3(16) . . . . ?
C46 C45 C50 C49 -3(3) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
C10 N3 N4 C13 179.8(15) . . . . ?
C10 N3 N4 C12 -0.3(19) . . . . ?
C44 N11 C45 C46 -9(4) . . . . ?
C44 N11 C45 C50 171(2) . . . . ?
C50 C49 C48 C47 0(3) . . . . ?
C50 C45 C46 C47 3(3) . . . . ?
C112 C107 C108 C109 180(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
