# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1052465'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C21 H19 Cl F4 Ir N'
_chemical_formula_moiety         'C21 H19 Cl F4 Ir N'
_chemical_formula_weight         589.05
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.4111(10)
_cell_length_b                   16.1321(19)
_cell_length_c                   13.8600(17)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.1658(17)
_cell_angle_gamma                90.0000
_cell_volume                     1875.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6202
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      30.98
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    2.086
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128.00
_exptl_absorpt_coefficient_mu    7.325
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.365
_exptl_absorpt_correction_T_max  0.481

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            15136
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4284
_reflns_number_gt                3650
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0532
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4284
_refine_ls_number_parameters     253
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.450
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.426137(14) 0.755758(7) 0.437110(9) 0.00958(5) Uani 1.0 4 d . . .
Cl1 Cl 0.67298(10) 0.82590(5) 0.48253(6) 0.01662(19) Uani 1.0 4 d . . .
F1 F 0.6063(3) 0.67750(12) 0.24999(14) 0.0182(5) Uani 1.0 4 d . . .
F2 F 0.8153(3) 0.55351(13) 0.24546(15) 0.0233(5) Uani 1.0 4 d . . .
F3 F 0.8909(3) 0.46052(13) 0.40532(16) 0.0237(5) Uani 1.0 4 d . . .
F4 F 0.7563(3) 0.49096(12) 0.57041(14) 0.0200(5) Uani 1.0 4 d . . .
N1 N 0.4446(4) 0.70006(17) 0.57462(19) 0.0112(6) Uani 1.0 4 d . . .
C1 C 0.5660(4) 0.6545(2) 0.4161(3) 0.0116(7) Uani 1.0 4 d . . .
C2 C 0.6380(4) 0.6337(2) 0.3332(3) 0.0138(8) Uani 1.0 4 d . . .
C3 C 0.7461(5) 0.5705(2) 0.3288(3) 0.0151(8) Uani 1.0 4 d . . .
C4 C 0.7862(5) 0.5230(2) 0.4093(3) 0.0149(8) Uani 1.0 4 d . . .
C5 C 0.7139(4) 0.5399(2) 0.4928(3) 0.0142(8) Uani 1.0 4 d . . .
C6 C 0.6054(4) 0.6040(2) 0.4981(3) 0.0118(7) Uani 1.0 4 d . . .
C7 C 0.5279(4) 0.6280(2) 0.5853(3) 0.0121(7) Uani 1.0 4 d . . .
C8 C 0.5305(4) 0.5833(3) 0.6719(3) 0.0153(8) Uani 1.0 4 d . . .
C9 C 0.4485(5) 0.6133(3) 0.7471(3) 0.0174(8) Uani 1.0 4 d . . .
C10 C 0.3687(4) 0.6876(3) 0.7371(3) 0.0163(8) Uani 1.0 4 d . . .
C11 C 0.3691(5) 0.7293(3) 0.6501(3) 0.0153(8) Uani 1.0 4 d . . .
C12 C 0.1695(4) 0.7541(2) 0.4086(3) 0.0122(7) Uani 1.0 4 d . . .
C13 C 0.2438(4) 0.7372(2) 0.3207(3) 0.0110(7) Uani 1.0 4 d . . .
C14 C 0.3374(4) 0.8087(3) 0.2985(3) 0.0144(8) Uani 1.0 4 d . . .
C15 C 0.3131(5) 0.8706(2) 0.3717(3) 0.0150(8) Uani 1.0 4 d . . .
C16 C 0.2099(4) 0.8384(2) 0.4384(3) 0.0143(8) Uani 1.0 4 d . . .
C17 C 0.0557(5) 0.6990(3) 0.4574(3) 0.0185(8) Uani 1.0 4 d . . .
C18 C 0.2198(5) 0.6611(2) 0.2590(3) 0.0163(8) Uani 1.0 4 d . . .
C19 C 0.4189(5) 0.8253(3) 0.2076(3) 0.0205(9) Uani 1.0 4 d . . .
C20 C 0.3841(5) 0.9555(3) 0.3728(3) 0.0249(9) Uani 1.0 4 d . . .
C21 C 0.1393(5) 0.8851(3) 0.5182(3) 0.0242(9) Uani 1.0 4 d . . .
H8 H 0.5882 0.5328 0.6789 0.0183 Uiso 1.0 4 calc R . .
H9 H 0.4471 0.5828 0.8057 0.0209 Uiso 1.0 4 calc R . .
H10 H 0.3144 0.7097 0.7890 0.0196 Uiso 1.0 4 calc R . .
H11 H 0.3140 0.7806 0.6432 0.0183 Uiso 1.0 4 calc R . .
H17A H 0.0884 0.6953 0.5266 0.0221 Uiso 1.0 4 calc R . .
H17B H 0.0567 0.6435 0.4286 0.0221 Uiso 1.0 4 calc R . .
H17C H -0.0521 0.7221 0.4487 0.0221 Uiso 1.0 4 calc R . .
H18A H 0.3230 0.6420 0.2390 0.0196 Uiso 1.0 4 calc R . .
H18B H 0.1495 0.6743 0.2016 0.0196 Uiso 1.0 4 calc R . .
H18C H 0.1712 0.6174 0.2962 0.0196 Uiso 1.0 4 calc R . .
H19A H 0.4026 0.7781 0.1634 0.0246 Uiso 1.0 4 calc R . .
H19B H 0.5333 0.8332 0.2236 0.0246 Uiso 1.0 4 calc R . .
H19C H 0.3740 0.8754 0.1763 0.0246 Uiso 1.0 4 calc R . .
H20A H 0.3540 0.9855 0.4302 0.0299 Uiso 1.0 4 calc R . .
H20B H 0.3444 0.9856 0.3145 0.0299 Uiso 1.0 4 calc R . .
H20C H 0.5005 0.9513 0.3744 0.0299 Uiso 1.0 4 calc R . .
H21A H 0.0549 0.9219 0.4908 0.0290 Uiso 1.0 4 calc R . .
H21B H 0.2224 0.9182 0.5533 0.0290 Uiso 1.0 4 calc R . .
H21C H 0.0942 0.8458 0.5628 0.0290 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 Cl1 2.4078(9) yes . .
Ir1 N1 2.103(3) yes . .
Ir1 C1 2.046(4) yes . .
Ir1 C12 2.166(4) yes . .
Ir1 C13 2.164(4) yes . .
Ir1 C14 2.184(4) yes . .
Ir1 C15 2.243(4) yes . .
Ir1 C16 2.256(4) yes . .
F1 C2 1.363(4) yes . .
F2 C3 1.359(5) yes . .
F3 C4 1.342(4) yes . .
F4 C5 1.360(4) yes . .
N1 C7 1.360(5) yes . .
N1 C11 1.349(5) yes . .
C1 C2 1.379(5) yes . .
C1 C6 1.417(5) yes . .
C2 C3 1.370(5) yes . .
C3 C4 1.376(5) yes . .
C4 C5 1.373(6) yes . .
C5 C6 1.385(5) yes . .
C6 C7 1.467(5) yes . .
C7 C8 1.399(5) yes . .
C8 C9 1.378(5) yes . .
C9 C10 1.376(5) yes . .
C10 C11 1.381(5) yes . .
C12 C13 1.435(5) yes . .
C12 C16 1.454(5) yes . .
C12 C17 1.503(5) yes . .
C13 C14 1.442(5) yes . .
C13 C18 1.501(5) yes . .
C14 C15 1.449(5) yes . .
C14 C19 1.502(6) yes . .
C15 C16 1.412(5) yes . .
C15 C20 1.494(5) yes . .
C16 C21 1.496(6) yes . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C20 H20A 0.980 no . .
C20 H20B 0.980 no . .
C20 H20C 0.980 no . .
C21 H21A 0.980 no . .
C21 H21B 0.980 no . .
C21 H21C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Cl1 Ir1 N1 87.61(8) yes . . .
Cl1 Ir1 C1 85.34(10) yes . . .
Cl1 Ir1 C12 151.93(9) yes . . .
Cl1 Ir1 C13 144.16(10) yes . . .
Cl1 Ir1 C14 106.22(10) yes . . .
Cl1 Ir1 C15 92.85(9) yes . . .
Cl1 Ir1 C16 113.62(9) yes . . .
N1 Ir1 C1 77.42(12) yes . . .
N1 Ir1 C12 99.62(12) yes . . .
N1 Ir1 C13 128.19(12) yes . . .
N1 Ir1 C14 164.28(12) yes . . .
N1 Ir1 C15 136.09(12) yes . . .
N1 Ir1 C16 104.59(12) yes . . .
C1 Ir1 C12 122.67(13) yes . . .
C1 Ir1 C13 99.62(13) yes . . .
C1 Ir1 C14 110.50(14) yes . . .
C1 Ir1 C15 146.42(13) yes . . .
C1 Ir1 C16 160.89(13) yes . . .
C12 Ir1 C13 38.71(14) yes . . .
C12 Ir1 C14 64.67(14) yes . . .
C12 Ir1 C15 63.19(13) yes . . .
C12 Ir1 C16 38.31(13) yes . . .
C13 Ir1 C14 38.73(13) yes . . .
C13 Ir1 C15 63.67(13) yes . . .
C13 Ir1 C16 63.87(13) yes . . .
C14 Ir1 C15 38.19(13) yes . . .
C14 Ir1 C16 63.38(13) yes . . .
C15 Ir1 C16 36.59(13) yes . . .
Ir1 N1 C7 117.9(3) yes . . .
Ir1 N1 C11 123.1(3) yes . . .
C7 N1 C11 118.9(3) yes . . .
Ir1 C1 C2 127.2(3) yes . . .
Ir1 C1 C6 116.6(3) yes . . .
C2 C1 C6 115.9(3) yes . . .
F1 C2 C1 120.6(3) yes . . .
F1 C2 C3 116.0(3) yes . . .
C1 C2 C3 123.5(4) yes . . .
F2 C3 C2 121.0(3) yes . . .
F2 C3 C4 118.9(3) yes . . .
C2 C3 C4 120.2(4) yes . . .
F3 C4 C3 120.5(4) yes . . .
F3 C4 C5 121.1(3) yes . . .
C3 C4 C5 118.4(4) yes . . .
F4 C5 C4 116.4(3) yes . . .
F4 C5 C6 121.8(3) yes . . .
C4 C5 C6 121.8(4) yes . . .
C1 C6 C5 120.3(4) yes . . .
C1 C6 C7 114.6(3) yes . . .
C5 C6 C7 125.1(3) yes . . .
N1 C7 C6 113.1(3) yes . . .
N1 C7 C8 120.6(3) yes . . .
C6 C7 C8 126.3(3) yes . . .
C7 C8 C9 119.4(4) yes . . .
C8 C9 C10 119.8(4) yes . . .
C9 C10 C11 118.8(4) yes . . .
N1 C11 C10 122.5(4) yes . . .
Ir1 C12 C13 70.56(19) yes . . .
Ir1 C12 C16 74.2(2) yes . . .
Ir1 C12 C17 125.7(3) yes . . .
C13 C12 C16 108.1(3) yes . . .
C13 C12 C17 126.9(3) yes . . .
C16 C12 C17 124.7(4) yes . . .
Ir1 C13 C12 70.73(19) yes . . .
Ir1 C13 C14 71.37(19) yes . . .
Ir1 C13 C18 126.6(3) yes . . .
C12 C13 C14 107.9(3) yes . . .
C12 C13 C18 126.1(3) yes . . .
C14 C13 C18 125.8(3) yes . . .
Ir1 C14 C13 69.90(19) yes . . .
Ir1 C14 C15 73.1(2) yes . . .
Ir1 C14 C19 131.3(3) yes . . .
C13 C14 C15 107.1(3) yes . . .
C13 C14 C19 127.7(4) yes . . .
C15 C14 C19 124.1(4) yes . . .
Ir1 C15 C14 68.68(19) yes . . .
Ir1 C15 C16 72.2(2) yes . . .
Ir1 C15 C20 126.6(3) yes . . .
C14 C15 C16 109.2(3) yes . . .
C14 C15 C20 124.2(4) yes . . .
C16 C15 C20 126.5(4) yes . . .
Ir1 C16 C12 67.49(19) yes . . .
Ir1 C16 C15 71.2(2) yes . . .
Ir1 C16 C21 131.8(3) yes . . .
C12 C16 C15 107.5(3) yes . . .
C12 C16 C21 125.7(4) yes . . .
C15 C16 C21 126.5(4) yes . . .
C7 C8 H8 120.306 no . . .
C9 C8 H8 120.300 no . . .
C8 C9 H9 120.128 no . . .
C10 C9 H9 120.116 no . . .
C9 C10 H10 120.617 no . . .
C11 C10 H10 120.624 no . . .
N1 C11 H11 118.731 no . . .
C10 C11 H11 118.739 no . . .
C12 C17 H17A 109.470 no . . .
C12 C17 H17B 109.463 no . . .
C12 C17 H17C 109.470 no . . .
H17A C17 H17B 109.478 no . . .
H17A C17 H17C 109.472 no . . .
H17B C17 H17C 109.474 no . . .
C13 C18 H18A 109.470 no . . .
C13 C18 H18B 109.474 no . . .
C13 C18 H18C 109.467 no . . .
H18A C18 H18B 109.473 no . . .
H18A C18 H18C 109.471 no . . .
H18B C18 H18C 109.472 no . . .
C14 C19 H19A 109.470 no . . .
C14 C19 H19B 109.476 no . . .
C14 C19 H19C 109.475 no . . .
H19A C19 H19B 109.463 no . . .
H19A C19 H19C 109.465 no . . .
H19B C19 H19C 109.478 no . . .
C15 C20 H20A 109.471 no . . .
C15 C20 H20B 109.480 no . . .
C15 C20 H20C 109.477 no . . .
H20A C20 H20B 109.463 no . . .
H20A C20 H20C 109.467 no . . .
H20B C20 H20C 109.470 no . . .
C16 C21 H21A 109.471 no . . .
C16 C21 H21B 109.468 no . . .
C16 C21 H21C 109.471 no . . .
H21A C21 H21B 109.470 no . . .
H21A C21 H21C 109.468 no . . .
H21B C21 H21C 109.478 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Cl1 Ir1 N1 C7 -87.75(17) no . . . .
Cl1 Ir1 N1 C11 96.94(19) no . . . .
Cl1 Ir1 C1 C2 -87.0(3) no . . . .
Cl1 Ir1 C1 C6 86.7(2) no . . . .
Cl1 Ir1 C12 C13 114.52(18) no . . . .
Cl1 Ir1 C12 C16 -1.8(3) no . . . .
Cl1 Ir1 C12 C17 -123.45(19) no . . . .
Cl1 Ir1 C13 C12 -133.01(11) no . . . .
Cl1 Ir1 C13 C14 -15.5(3) no . . . .
Cl1 Ir1 C13 C18 105.8(3) no . . . .
Cl1 Ir1 C14 C13 170.63(10) no . . . .
Cl1 Ir1 C14 C15 -73.37(13) no . . . .
Cl1 Ir1 C14 C19 47.6(3) no . . . .
Cl1 Ir1 C15 C14 112.91(12) no . . . .
Cl1 Ir1 C15 C16 -127.31(12) no . . . .
Cl1 Ir1 C15 C20 -4.6(3) no . . . .
Cl1 Ir1 C16 C12 179.09(8) no . . . .
Cl1 Ir1 C16 C15 60.11(14) no . . . .
Cl1 Ir1 C16 C21 -62.4(3) no . . . .
N1 Ir1 C1 C2 -175.6(3) no . . . .
N1 Ir1 C1 C6 -1.84(19) no . . . .
C1 Ir1 N1 C7 -1.99(18) no . . . .
C1 Ir1 N1 C11 -177.3(3) no . . . .
N1 Ir1 C12 C13 -142.30(13) no . . . .
N1 Ir1 C12 C16 101.39(14) no . . . .
N1 Ir1 C12 C17 -20.3(3) no . . . .
C12 Ir1 N1 C7 119.55(19) no . . . .
C12 Ir1 N1 C11 -55.8(3) no . . . .
N1 Ir1 C13 C12 50.09(19) no . . . .
N1 Ir1 C13 C14 167.62(11) no . . . .
N1 Ir1 C13 C18 -71.1(3) no . . . .
C13 Ir1 N1 C7 90.4(3) no . . . .
C13 Ir1 N1 C11 -84.9(3) no . . . .
N1 Ir1 C15 C14 -157.58(12) no . . . .
N1 Ir1 C15 C16 -37.8(3) no . . . .
N1 Ir1 C15 C20 84.9(3) no . . . .
C15 Ir1 N1 C7 -179.37(16) no . . . .
C15 Ir1 N1 C11 5.3(3) no . . . .
N1 Ir1 C16 C12 -87.08(14) no . . . .
N1 Ir1 C16 C15 153.95(13) no . . . .
N1 Ir1 C16 C21 31.4(3) no . . . .
C16 Ir1 N1 C7 158.45(18) no . . . .
C16 Ir1 N1 C11 -16.9(3) no . . . .
C1 Ir1 C12 C13 -61.15(19) no . . . .
C1 Ir1 C12 C16 -177.45(13) no . . . .
C1 Ir1 C12 C17 60.9(3) no . . . .
C12 Ir1 C1 C2 91.0(3) no . . . .
C12 Ir1 C1 C6 -95.3(3) no . . . .
C1 Ir1 C13 C12 131.60(14) no . . . .
C1 Ir1 C13 C14 -110.88(15) no . . . .
C1 Ir1 C13 C18 10.4(3) no . . . .
C13 Ir1 C1 C2 57.2(3) no . . . .
C13 Ir1 C1 C6 -129.0(2) no . . . .
C1 Ir1 C14 C13 79.57(17) no . . . .
C1 Ir1 C14 C15 -164.42(13) no . . . .
C1 Ir1 C14 C19 -43.5(3) no . . . .
C14 Ir1 C1 C2 18.6(3) no . . . .
C14 Ir1 C1 C6 -167.66(19) no . . . .
C1 Ir1 C15 C14 27.0(3) no . . . .
C1 Ir1 C15 C16 146.83(19) no . . . .
C1 Ir1 C15 C20 -90.5(4) no . . . .
C15 Ir1 C1 C2 1.1(4) no . . . .
C15 Ir1 C1 C6 174.87(17) no . . . .
C12 Ir1 C13 C12 0.00(14) no . . . .
C12 Ir1 C13 C14 117.5(3) no . . . .
C12 Ir1 C13 C18 -121.2(4) no . . . .
C13 Ir1 C12 C13 0.00(14) no . . . .
C13 Ir1 C12 C16 -116.3(3) no . . . .
C13 Ir1 C12 C17 122.0(4) no . . . .
C12 Ir1 C14 C13 -37.85(13) no . . . .
C12 Ir1 C14 C15 78.15(16) no . . . .
C12 Ir1 C14 C19 -160.9(4) no . . . .
C14 Ir1 C12 C13 37.87(14) no . . . .
C14 Ir1 C12 C16 -78.43(16) no . . . .
C14 Ir1 C12 C17 159.9(3) no . . . .
C12 Ir1 C15 C14 -82.36(16) no . . . .
C12 Ir1 C15 C16 37.43(14) no . . . .
C12 Ir1 C15 C20 160.1(3) no . . . .
C15 Ir1 C12 C13 80.55(15) no . . . .
C15 Ir1 C12 C16 -35.75(13) no . . . .
C15 Ir1 C12 C17 -157.4(3) no . . . .
C12 Ir1 C16 C12 0.00(16) no . . . .
C12 Ir1 C16 C15 -119.0(3) no . . . .
C12 Ir1 C16 C21 118.5(4) no . . . .
C16 Ir1 C12 C13 116.3(3) no . . . .
C16 Ir1 C12 C16 -0.00(15) no . . . .
C16 Ir1 C12 C17 -121.7(4) no . . . .
C13 Ir1 C14 C13 -0.00(15) no . . . .
C13 Ir1 C14 C15 116.0(3) no . . . .
C13 Ir1 C14 C19 -123.1(4) no . . . .
C14 Ir1 C13 C12 -117.5(3) no . . . .
C14 Ir1 C13 C14 -0.00(15) no . . . .
C14 Ir1 C13 C18 121.2(4) no . . . .
C13 Ir1 C15 C14 -38.86(13) no . . . .
C13 Ir1 C15 C16 80.92(16) no . . . .
C13 Ir1 C15 C20 -156.4(3) no . . . .
C15 Ir1 C13 C12 -79.21(15) no . . . .
C15 Ir1 C13 C14 38.32(13) no . . . .
C15 Ir1 C13 C18 159.6(3) no . . . .
C13 Ir1 C16 C12 38.64(13) no . . . .
C13 Ir1 C16 C15 -80.33(16) no . . . .
C13 Ir1 C16 C21 157.1(4) no . . . .
C16 Ir1 C13 C12 -38.25(13) no . . . .
C16 Ir1 C13 C14 79.28(15) no . . . .
C16 Ir1 C13 C18 -159.5(3) no . . . .
C14 Ir1 C15 C14 -0.00(15) no . . . .
C14 Ir1 C15 C16 119.8(3) no . . . .
C14 Ir1 C15 C20 -117.5(4) no . . . .
C15 Ir1 C14 C13 -116.0(3) no . . . .
C15 Ir1 C14 C15 -0.00(15) no . . . .
C15 Ir1 C14 C19 120.9(4) no . . . .
C14 Ir1 C16 C12 82.09(16) no . . . .
C14 Ir1 C16 C15 -36.89(14) no . . . .
C14 Ir1 C16 C21 -159.4(4) no . . . .
C16 Ir1 C14 C13 -80.65(16) no . . . .
C16 Ir1 C14 C15 35.36(13) no . . . .
C16 Ir1 C14 C19 156.3(4) no . . . .
C15 Ir1 C16 C12 119.0(3) no . . . .
C15 Ir1 C16 C15 0.00(15) no . . . .
C15 Ir1 C16 C21 -122.5(4) no . . . .
C16 Ir1 C15 C14 -119.8(3) no . . . .
C16 Ir1 C15 C16 -0.00(15) no . . . .
C16 Ir1 C15 C20 122.7(4) no . . . .
Ir1 N1 C7 C6 5.2(4) no . . . .
Ir1 N1 C7 C8 -173.21(19) no . . . .
Ir1 N1 C11 C10 173.1(2) no . . . .
C7 N1 C11 C10 -2.1(5) no . . . .
C11 N1 C7 C6 -179.3(3) no . . . .
C11 N1 C7 C8 2.3(5) no . . . .
Ir1 C1 C2 F1 -7.2(5) no . . . .
Ir1 C1 C2 C3 171.4(2) no . . . .
Ir1 C1 C6 C5 -172.7(2) no . . . .
Ir1 C1 C6 C7 5.1(4) no . . . .
C2 C1 C6 C5 1.8(5) no . . . .
C2 C1 C6 C7 179.6(3) no . . . .
C6 C1 C2 F1 179.0(3) no . . . .
C6 C1 C2 C3 -2.4(5) no . . . .
F1 C2 C3 F2 -0.3(5) no . . . .
F1 C2 C3 C4 179.8(3) no . . . .
C1 C2 C3 F2 -179.0(3) no . . . .
C1 C2 C3 C4 1.1(6) no . . . .
F2 C3 C4 F3 -0.4(5) no . . . .
F2 C3 C4 C5 -179.1(3) no . . . .
C2 C3 C4 F3 179.4(3) no . . . .
C2 C3 C4 C5 0.8(5) no . . . .
F3 C4 C5 F4 1.0(5) no . . . .
F3 C4 C5 C6 -179.9(3) no . . . .
C3 C4 C5 F4 179.6(3) no . . . .
C3 C4 C5 C6 -1.3(5) no . . . .
F4 C5 C6 C1 179.1(3) no . . . .
F4 C5 C6 C7 1.5(5) no . . . .
C4 C5 C6 C1 -0.0(5) no . . . .
C4 C5 C6 C7 -177.6(3) no . . . .
C1 C6 C7 N1 -6.6(4) no . . . .
C1 C6 C7 C8 171.7(3) no . . . .
C5 C6 C7 N1 171.1(3) no . . . .
C5 C6 C7 C8 -10.6(6) no . . . .
N1 C7 C8 C9 -0.5(5) no . . . .
C6 C7 C8 C9 -178.6(3) no . . . .
C7 C8 C9 C10 -1.7(5) no . . . .
C8 C9 C10 C11 1.9(5) no . . . .
C9 C10 C11 N1 0.0(6) no . . . .
Ir1 C12 C13 Ir1 0.0 no . . . .
Ir1 C12 C13 C14 -62.03(18) no . . . .
Ir1 C12 C13 C18 121.8(3) no . . . .
Ir1 C12 C16 Ir1 -0.0 no . . . .
Ir1 C12 C16 C15 60.26(19) no . . . .
Ir1 C12 C16 C21 -126.2(3) no . . . .
C13 C12 C16 Ir1 -62.8(3) no . . . .
C13 C12 C16 C15 -2.6(4) no . . . .
C13 C12 C16 C21 171.0(3) no . . . .
C16 C12 C13 Ir1 65.2(3) no . . . .
C16 C12 C13 C14 3.2(4) no . . . .
C16 C12 C13 C18 -173.0(3) no . . . .
C17 C12 C13 Ir1 -120.6(4) no . . . .
C17 C12 C13 C14 177.3(3) no . . . .
C17 C12 C13 C18 1.2(6) no . . . .
C17 C12 C16 Ir1 122.8(4) no . . . .
C17 C12 C16 C15 -176.9(3) no . . . .
C17 C12 C16 C21 -3.4(5) no . . . .
Ir1 C13 C14 Ir1 0.0 no . . . .
Ir1 C13 C14 C15 -64.16(18) no . . . .
Ir1 C13 C14 C19 127.3(3) no . . . .
C12 C13 C14 Ir1 61.6(3) no . . . .
C12 C13 C14 C15 -2.5(4) no . . . .
C12 C13 C14 C19 -171.1(3) no . . . .
C18 C13 C14 Ir1 -122.2(4) no . . . .
C18 C13 C14 C15 173.6(3) no . . . .
C18 C13 C14 C19 5.1(6) no . . . .
Ir1 C14 C15 Ir1 0.0 no . . . .
Ir1 C14 C15 C16 -61.1(2) no . . . .
Ir1 C14 C15 C20 120.5(3) no . . . .
C13 C14 C15 Ir1 62.0(3) no . . . .
C13 C14 C15 C16 1.0(4) no . . . .
C13 C14 C15 C20 -177.4(3) no . . . .
C19 C14 C15 Ir1 -128.9(4) no . . . .
C19 C14 C15 C16 170.0(3) no . . . .
C19 C14 C15 C20 -8.4(5) no . . . .
Ir1 C15 C16 Ir1 -0.0 no . . . .
Ir1 C15 C16 C12 -57.92(18) no . . . .
Ir1 C15 C16 C21 128.6(3) no . . . .
C14 C15 C16 Ir1 58.9(3) no . . . .
C14 C15 C16 C12 1.0(4) no . . . .
C14 C15 C16 C21 -172.5(3) no . . . .
C20 C15 C16 Ir1 -122.8(4) no . . . .
C20 C15 C16 C12 179.3(3) no . . . .
C20 C15 C16 C21 5.9(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ir1 F1 3.345(2) no . .
Cl1 C20 3.472(4) no . .
F1 F2 2.666(3) no . .
F1 C4 3.591(4) no . .
F1 C13 3.409(4) no . .
F1 C14 3.204(4) no . .
F1 C18 3.273(5) no . .
F1 C19 2.895(5) no . .
F2 F3 2.713(3) no . .
F2 C5 3.599(5) no . .
F3 F4 2.671(3) no . .
F4 C3 3.581(4) no . .
F4 C7 2.946(4) no . .
F4 C8 2.863(5) no . .
N1 C9 2.769(5) no . .
N1 C17 3.545(5) no . .
C1 C4 2.822(5) no . .
C1 C18 3.509(5) no . .
C2 C5 2.718(5) no . .
C3 C6 2.757(5) no . .
C5 C8 3.097(5) no . .
C7 C10 2.748(5) no . .
C8 C11 2.724(5) no . .
C11 C16 3.596(5) no . .
C11 C21 3.589(6) no . .
C17 C18 3.223(6) no . .
C17 C21 3.183(6) no . .
C18 C19 3.240(6) no . .
C19 C20 3.137(6) no . .
C20 C21 3.193(6) no . .
F1 C10 3.114(5) no . 4_564
F1 C11 3.083(5) no . 4_564
F1 C21 3.398(5) no . 4_564
F2 C9 3.494(5) no . 3_666
F2 C20 3.490(5) no . 2_645
F2 C21 3.524(5) no . 4_564
F3 F3 3.344(3) no . 3_766
F3 F4 3.064(3) no . 3_766
F3 C5 3.516(4) no . 3_766
F3 C17 3.212(5) no . 3_666
F3 C19 3.183(5) no . 2_645
F4 F3 3.064(3) no . 3_766
F4 C1 3.600(4) no . 3_666
F4 C6 3.476(4) no . 3_666
F4 C17 3.482(5) no . 3_666
F4 C18 3.403(4) no . 3_666
C1 F4 3.600(4) no . 3_666
C3 C8 3.401(5) no . 3_666
C3 C9 3.511(5) no . 3_666
C4 C7 3.597(5) no . 3_666
C4 C8 3.296(5) no . 3_666
C4 C9 3.579(5) no . 3_666
C5 F3 3.516(4) no . 3_766
C5 C6 3.559(5) no . 3_666
C5 C7 3.510(5) no . 3_666
C5 C8 3.565(5) no . 3_666
C6 F4 3.476(4) no . 3_666
C6 C5 3.559(5) no . 3_666
C7 C4 3.597(5) no . 3_666
C7 C5 3.510(5) no . 3_666
C8 C3 3.401(5) no . 3_666
C8 C4 3.296(5) no . 3_666
C8 C5 3.565(5) no . 3_666
C8 C14 3.482(5) no . 4_565
C8 C15 3.594(5) no . 4_565
C8 C19 3.586(5) no . 4_565
C9 F2 3.494(5) no . 3_666
C9 C3 3.511(5) no . 3_666
C9 C4 3.579(5) no . 3_666
C9 C12 3.526(5) no . 4_565
C9 C13 3.558(5) no . 4_565
C9 C14 3.529(5) no . 4_565
C9 C15 3.418(5) no . 4_565
C9 C16 3.409(5) no . 4_565
C10 F1 3.114(5) no . 4_465
C10 C12 3.473(5) no . 4_565
C10 C13 3.499(5) no . 4_565
C11 F1 3.083(5) no . 4_465
C12 C9 3.526(5) no . 4_464
C12 C10 3.473(5) no . 4_464
C13 C9 3.558(5) no . 4_464
C13 C10 3.499(5) no . 4_464
C14 C8 3.482(5) no . 4_464
C14 C9 3.529(5) no . 4_464
C15 C8 3.594(5) no . 4_464
C15 C9 3.418(5) no . 4_464
C16 C9 3.409(5) no . 4_464
C17 F3 3.212(5) no . 3_666
C17 F4 3.482(5) no . 3_666
C18 F4 3.403(4) no . 3_666
C19 F3 3.183(5) no . 2_655
C19 C8 3.586(5) no . 4_464
C20 F2 3.490(5) no . 2_655
C21 F1 3.398(5) no . 4_465
C21 F2 3.524(5) no . 4_465
Ir1 H11 3.0992 no . .
Ir1 H17A 3.3272 no . .
Ir1 H17B 3.5911 no . .
Ir1 H18A 3.3635 no . .
Ir1 H18C 3.5758 no . .
Ir1 H19B 3.3938 no . .
Ir1 H20C 3.3425 no . .
Ir1 H21B 3.5765 no . .
Cl1 H20C 2.8507 no . .
F1 H18A 2.4453 no . .
F1 H19A 2.5901 no . .
F1 H19B 2.6051 no . .
F4 H8 2.2409 no . .
N1 H8 3.2516 no . .
N1 H10 3.2445 no . .
N1 H17A 3.0228 no . .
C1 H18A 3.0846 no . .
C2 H18A 2.8711 no . .
C5 H8 2.8593 no . .
C6 H8 2.7698 no . .
C7 H9 3.2592 no . .
C7 H11 3.1866 no . .
C8 H10 3.2439 no . .
C9 H11 3.2256 no . .
C10 H8 3.2418 no . .
C11 H9 3.2346 no . .
C11 H17A 2.8672 no . .
C11 H21B 3.5162 no . .
C11 H21C 3.1523 no . .
C12 H11 3.4150 no . .
C12 H18A 3.3020 no . .
C12 H18B 3.1379 no . .
C12 H18C 2.7009 no . .
C12 H21A 3.1160 no . .
C12 H21B 3.3303 no . .
C12 H21C 2.7120 no . .
C13 H17A 3.2936 no . .
C13 H17B 2.7095 no . .
C13 H17C 3.1692 no . .
C13 H19A 2.7192 no . .
C13 H19B 3.2579 no . .
C13 H19C 3.2393 no . .
C14 H18A 2.8124 no . .
C14 H18B 2.9479 no . .
C14 H18C 3.3867 no . .
C14 H20A 3.3840 no . .
C14 H20B 2.8631 no . .
C14 H20C 2.8404 no . .
C15 H19A 3.3827 no . .
C15 H19B 2.9259 no . .
C15 H19C 2.7935 no . .
C15 H21A 2.9402 no . .
C15 H21B 2.7894 no . .
C15 H21C 3.3573 no . .
C16 H11 3.0554 no . .
C16 H17A 2.8362 no . .
C16 H17B 3.3966 no . .
C16 H17C 2.9049 no . .
C16 H20A 2.6708 no . .
C16 H20B 3.1861 no . .
C16 H20C 3.2239 no . .
C17 H11 3.5041 no . .
C17 H18C 2.8251 no . .
C17 H21C 2.7902 no . .
C18 H17B 2.8205 no . .
C18 H19A 2.8242 no . .
C19 H18A 3.1043 no . .
C19 H18B 3.3235 no . .
C19 H20B 3.0679 no . .
C19 H20C 3.1166 no . .
C20 H19B 3.1816 no . .
C20 H19C 3.0098 no . .
C20 H21A 3.3608 no . .
C20 H21B 2.9940 no . .
C21 H11 2.7628 no . .
C21 H17A 3.0942 no . .
C21 H17C 3.1944 no . .
C21 H20A 2.7733 no . .
H8 H9 2.3344 no . .
H9 H10 2.3362 no . .
H10 H11 2.3215 no . .
H11 H17A 2.7686 no . .
H11 H21B 2.6326 no . .
H11 H21C 2.3383 no . .
H17A H18C 3.5475 no . .
H17A H21C 2.4792 no . .
H17B H18A 3.5742 no . .
H17B H18B 3.3337 no . .
H17B H18C 2.1749 no . .
H17C H18C 3.3805 no . .
H17C H21A 3.3847 no . .
H17C H21C 2.7776 no . .
H18A H19A 2.5435 no . .
H18A H19B 3.5702 no . .
H18B H19A 2.7890 no . .
H19B H20B 3.2322 no . .
H19B H20C 2.8553 no . .
H19C H20B 2.6378 no . .
H19C H20C 3.1206 no . .
H20A H21A 2.8971 no . .
H20A H21B 2.3636 no . .
H20C H21B 3.5702 no . .
Cl1 H10 3.0663 no . 4_564
Cl1 H17C 2.9202 no . 1_655
Cl1 H18B 3.0571 no . 4_565
Cl1 H19A 3.4825 no . 4_565
Cl1 H20A 3.2884 no . 3_676
Cl1 H21A 3.5604 no . 1_655
F1 H10 2.5549 no . 4_564
F1 H11 2.4641 no . 4_564
F1 H21B 3.3401 no . 4_564
F1 H21C 2.6163 no . 4_564
F2 H9 3.1589 no . 3_666
F2 H11 3.0271 no . 4_564
F2 H17B 3.4536 no . 1_655
F2 H18B 3.5099 no . 1_655
F2 H18C 3.1959 no . 1_655
F2 H20B 3.2299 no . 2_645
F2 H20C 2.8732 no . 2_645
F2 H21B 2.7591 no . 4_564
F2 H21C 3.4376 no . 4_564
F3 H17A 2.6869 no . 3_666
F3 H17B 3.2705 no . 1_655
F3 H17B 2.8565 no . 3_666
F3 H19A 3.5815 no . 2_645
F3 H19B 2.8256 no . 2_645
F3 H19C 2.7205 no . 2_645
F4 H17A 3.5780 no . 3_666
F4 H17B 2.6788 no . 3_666
F4 H18A 3.5035 no . 3_666
F4 H18C 2.5851 no . 3_666
F4 H19C 2.7517 no . 4_565
F4 H20B 3.4310 no . 4_565
N1 H18B 3.1195 no . 4_565
C1 H8 3.5066 no . 3_666
C1 H10 3.5782 no . 4_564
C1 H17C 3.3919 no . 1_655
C2 H8 3.2890 no . 3_666
C2 H10 3.0148 no . 4_564
C2 H11 3.4060 no . 4_564
C2 H17C 3.2842 no . 1_655
C3 H8 3.2642 no . 3_666
C3 H9 3.4338 no . 3_666
C3 H11 3.5945 no . 4_564
C3 H17B 3.0982 no . 1_655
C3 H17C 3.3489 no . 1_655
C4 H8 3.4147 no . 3_666
C4 H17B 2.9903 no . 1_655
C4 H17C 3.5161 no . 1_655
C5 H8 3.5519 no . 3_666
C5 H17B 3.5032 no . 1_655
C5 H19C 3.1068 no . 4_565
C6 H17C 3.5611 no . 1_655
C6 H19C 3.2411 no . 4_565
C7 H19A 3.5928 no . 4_565
C7 H19C 3.0881 no . 4_565
C8 H19C 2.9614 no . 4_565
C8 H20B 3.3694 no . 4_565
C9 H19B 3.5894 no . 4_465
C9 H21A 3.4771 no . 4_565
C10 H17C 3.2996 no . 4_565
C10 H18B 3.3090 no . 4_565
C10 H19B 2.8336 no . 4_465
C11 H18B 2.8708 no . 4_565
C11 H19B 3.2322 no . 4_465
C12 H9 3.4743 no . 4_464
C12 H10 3.3603 no . 4_464
C15 H8 3.5236 no . 4_464
C15 H9 3.2356 no . 4_464
C16 H9 3.0487 no . 4_464
C17 H10 3.3239 no . 4_464
C17 H19A 3.2383 no . 4_465
C18 H8 3.5966 no . 3_666
C18 H20B 3.0444 no . 2_545
C19 H10 3.4801 no . 4_564
C19 H17A 2.9925 no . 4_564
C20 H8 3.5328 no . 4_464
C20 H18C 3.5159 no . 2_555
C20 H20A 3.5128 no . 3_676
C21 H9 3.2963 no . 4_464
C21 H21A 3.5146 no . 3_576
H8 C1 3.5066 no . 3_666
H8 C2 3.2890 no . 3_666
H8 C3 3.2642 no . 3_666
H8 C4 3.4147 no . 3_666
H8 C5 3.5519 no . 3_666
H8 C15 3.5236 no . 4_565
H8 C18 3.5966 no . 3_666
H8 C20 3.5328 no . 4_565
H8 H18A 3.1114 no . 3_666
H8 H18C 3.1599 no . 3_666
H8 H19C 2.8256 no . 4_565
H8 H20B 2.7704 no . 4_565
H9 F2 3.1589 no . 3_666
H9 C3 3.4338 no . 3_666
H9 C12 3.4743 no . 4_565
H9 C15 3.2356 no . 4_565
H9 C16 3.0487 no . 4_565
H9 C21 3.2963 no . 4_565
H9 H20B 3.5121 no . 4_565
H9 H21A 2.6595 no . 4_565
H10 Cl1 3.0663 no . 4_465
H10 F1 2.5549 no . 4_465
H10 C1 3.5782 no . 4_465
H10 C2 3.0148 no . 4_465
H10 C12 3.3603 no . 4_565
H10 C17 3.3239 no . 4_565
H10 C19 3.4801 no . 4_465
H10 H17B 3.5963 no . 4_565
H10 H17C 2.6478 no . 4_565
H10 H19B 2.5648 no . 4_465
H11 F1 2.4641 no . 4_465
H11 F2 3.0271 no . 4_465
H11 C2 3.4060 no . 4_465
H11 C3 3.5945 no . 4_465
H11 H18B 2.9683 no . 4_565
H11 H19B 3.2509 no . 4_465
H17A F3 2.6869 no . 3_666
H17A F4 3.5780 no . 3_666
H17A C19 2.9925 no . 4_465
H17A H19A 2.5796 no . 4_465
H17A H19B 2.8403 no . 4_465
H17A H19C 3.0668 no . 4_465
H17B F2 3.4536 no . 1_455
H17B F3 3.2705 no . 1_455
H17B F3 2.8565 no . 3_666
H17B F4 2.6788 no . 3_666
H17B C3 3.0982 no . 1_455
H17B C4 2.9903 no . 1_455
H17B C5 3.5032 no . 1_455
H17B H10 3.5963 no . 4_464
H17C Cl1 2.9202 no . 1_455
H17C C1 3.3919 no . 1_455
H17C C2 3.2842 no . 1_455
H17C C3 3.3489 no . 1_455
H17C C4 3.5161 no . 1_455
H17C C6 3.5611 no . 1_455
H17C C10 3.2996 no . 4_464
H17C H10 2.6478 no . 4_464
H17C H19A 3.0274 no . 4_465
H18A F4 3.5035 no . 3_666
H18A H8 3.1114 no . 3_666
H18A H20B 2.9571 no . 2_545
H18A H21C 3.4671 no . 4_564
H18B Cl1 3.0571 no . 4_464
H18B F2 3.5099 no . 1_455
H18B N1 3.1195 no . 4_464
H18B C10 3.3090 no . 4_464
H18B C11 2.8708 no . 4_464
H18B H11 2.9683 no . 4_464
H18B H20A 3.5517 no . 2_545
H18B H20B 3.0538 no . 2_545
H18C F2 3.1959 no . 1_455
H18C F4 2.5851 no . 3_666
H18C C20 3.5159 no . 2_545
H18C H8 3.1599 no . 3_666
H18C H20B 2.6196 no . 2_545
H19A Cl1 3.4825 no . 4_464
H19A F3 3.5815 no . 2_655
H19A C7 3.5928 no . 4_464
H19A C17 3.2383 no . 4_564
H19A H17A 2.5796 no . 4_564
H19A H17C 3.0274 no . 4_564
H19A H21C 2.9777 no . 4_564
H19B F3 2.8256 no . 2_655
H19B C9 3.5894 no . 4_564
H19B C10 2.8336 no . 4_564
H19B C11 3.2322 no . 4_564
H19B H10 2.5648 no . 4_564
H19B H11 3.2509 no . 4_564
H19B H17A 2.8403 no . 4_564
H19C F3 2.7205 no . 2_655
H19C F4 2.7517 no . 4_464
H19C C5 3.1068 no . 4_464
H19C C6 3.2411 no . 4_464
H19C C7 3.0881 no . 4_464
H19C C8 2.9614 no . 4_464
H19C H8 2.8256 no . 4_464
H19C H17A 3.0668 no . 4_564
H20A Cl1 3.2884 no . 3_676
H20A C20 3.5128 no . 3_676
H20A H18B 3.5517 no . 2_555
H20A H20A 3.0501 no . 3_676
H20A H20C 3.0652 no . 3_676
H20B F2 3.2299 no . 2_655
H20B F4 3.4310 no . 4_464
H20B C8 3.3694 no . 4_464
H20B C18 3.0444 no . 2_555
H20B H8 2.7704 no . 4_464
H20B H9 3.5121 no . 4_464
H20B H18A 2.9571 no . 2_555
H20B H18B 3.0538 no . 2_555
H20B H18C 2.6196 no . 2_555
H20C F2 2.8732 no . 2_655
H20C H20A 3.0652 no . 3_676
H20C H21B 3.2462 no . 3_676
H21A Cl1 3.5604 no . 1_455
H21A C9 3.4771 no . 4_464
H21A C21 3.5146 no . 3_576
H21A H9 2.6595 no . 4_464
H21A H21A 2.7035 no . 3_576
H21A H21B 3.5028 no . 3_576
H21B F1 3.3401 no . 4_465
H21B F2 2.7591 no . 4_465
H21B H20C 3.2462 no . 3_676
H21B H21A 3.5028 no . 3_576
H21C F1 2.6163 no . 4_465
H21C F2 3.4376 no . 4_465
H21C H18A 3.4671 no . 4_465
H21C H19A 2.9777 no . 4_465

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        1
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 1052466'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C67 H41 B F28 Ir N'
_chemical_formula_moiety         'C67 H41 B F28 Ir N'
_chemical_formula_weight         1595.05
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.134(2)
_cell_length_b                   15.328(3)
_cell_length_c                   17.215(3)
_cell_angle_alpha                107.564(4)
_cell_angle_beta                 90.620(3)
_cell_angle_gamma                91.975(3)
_cell_volume                     3050.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10000
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      31.28
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            'dark purple'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568.00
_exptl_absorpt_coefficient_mu    2.325
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  0.890

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            25269
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             13472
_reflns_number_gt                11732
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0586
_refine_ls_wR_factor_ref         0.1238
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13472
_refine_ls_number_parameters     875
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0342P)²+13.0206P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.950
_refine_diff_density_min         -2.000
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir -0.250237(19) -0.010305(15) 0.731081(13) 0.01895(7) Uani 1.0 2 d . . .
F1 F -0.4548(3) -0.0554(3) 0.9290(2) 0.0274(8) Uani 1.0 2 d . . .
F2 F -0.3557(4) -0.0811(3) 1.0607(3) 0.0354(9) Uani 1.0 2 d . . .
F3 F -0.1457(4) -0.0133(3) 1.1052(2) 0.0358(9) Uani 1.0 2 d . . .
F4 F -0.0415(3) 0.0878(3) 1.0241(2) 0.0326(9) Uani 1.0 2 d . . .
F5 F 0.6158(5) 0.4969(4) 0.8377(3) 0.0707(17) Uani 1.0 2 d . . .
F6 F 0.7449(4) 0.5103(5) 0.7589(3) 0.0762(18) Uani 1.0 2 d . . .
F7 F 0.6310(5) 0.6123(4) 0.7958(4) 0.0760(18) Uani 1.0 2 d . . .
F8 F 0.5915(3) 0.2743(3) 0.4513(2) 0.0282(8) Uani 1.0 2 d . . .
F9 F 0.5206(4) 0.3843(3) 0.4179(2) 0.0332(9) Uani 1.0 2 d . . .
F10 F 0.6854(3) 0.4005(3) 0.4682(3) 0.0372(10) Uani 1.0 2 d . . .
F11 F -0.1767(4) 0.2064(4) 0.4815(3) 0.0706(17) Uani 1.0 2 d . . .
F12 F -0.0945(4) 0.1731(3) 0.5767(3) 0.0484(12) Uani 1.0 2 d . . .
F13 F -0.1924(7) 0.2957(5) 0.5908(5) 0.0436(19) Uiso 0.6000 2 d . . .
F14 F 0.1104(4) 0.4919(3) 0.4011(3) 0.0443(11) Uani 1.0 2 d . . .
F15 F 0.0344(4) 0.3632(4) 0.3265(3) 0.0686(16) Uani 1.0 2 d . . .
F16 F 0.2063(4) 0.3747(3) 0.3532(3) 0.0440(11) Uani 1.0 2 d . . .
F17 F 0.2286(3) 0.3867(3) 0.9711(2) 0.0312(9) Uani 1.0 2 d . . .
F18 F 0.4009(6) 0.3768(5) 0.9595(4) 0.0232(15) Uiso 0.5000 2 d . . .
F19 F 0.3089(7) 0.2630(5) 0.9750(5) 0.0289(16) Uiso 0.5000 2 d . . .
F20 F 0.2811(6) 0.0125(3) 0.7166(3) 0.0714(17) Uani 1.0 2 d . . .
F21 F 0.3446(5) 0.0490(3) 0.6149(3) 0.0637(15) Uani 1.0 2 d . . .
F22 F 0.1741(5) 0.0399(3) 0.6296(4) 0.0737(17) Uani 1.0 2 d . . .
F23 F -0.0788(3) 0.5002(3) 0.8650(3) 0.0408(10) Uani 1.0 2 d . . .
F24 F 0.0259(4) 0.5828(3) 0.9610(3) 0.0409(10) Uani 1.0 2 d . . .
F25 F -0.0840(4) 0.6470(4) 0.8993(3) 0.0542(13) Uani 1.0 2 d . . .
F26 F 0.2076(4) 0.8281(3) 0.8187(3) 0.0450(11) Uani 1.0 2 d . . .
F27 F 0.3558(4) 0.7614(3) 0.7704(3) 0.0447(11) Uani 1.0 2 d . . .
F28 F 0.2217(4) 0.7639(3) 0.6906(3) 0.0403(10) Uani 1.0 2 d . . .
F29 F 0.2473(8) 0.2502(6) 0.9696(5) 0.0390(19) Uiso 0.5000 2 d . . .
F30 F 0.3893(10) 0.3293(9) 0.9601(7) 0.070(3) Uiso 0.5000 2 d . . .
F31 F -0.1701(9) 0.2915(7) 0.6226(7) 0.037(3) Uiso 0.4000 2 d . . .
N1 N -0.1425(4) 0.0971(4) 0.8013(3) 0.0210(10) Uani 1.0 2 d . . .
C1 C -0.3570(5) 0.0489(4) 0.8358(3) 0.0157(11) Uani 1.0 2 d . . .
C2 C -0.3733(5) 0.1426(4) 0.8349(4) 0.0207(12) Uani 1.0 2 d . . .
C3 C -0.3841(5) 0.1515(4) 0.7557(4) 0.0215(12) Uani 1.0 2 d . . .
C4 C -0.3337(5) 0.0820(4) 0.6930(4) 0.0178(11) Uani 1.0 2 d . . .
C5 C -0.3413(5) 0.0892(4) 0.6131(4) 0.0229(13) Uani 1.0 2 d . . .
C6 C -0.3971(5) 0.1588(4) 0.5973(4) 0.0245(13) Uani 1.0 2 d . . .
C7 C -0.4484(5) 0.2257(4) 0.6592(4) 0.0260(13) Uani 1.0 2 d . . .
C8 C -0.4410(5) 0.2241(4) 0.7380(4) 0.0228(12) Uani 1.0 2 d . . .
C9 C -0.3658(5) 0.2220(4) 0.9087(4) 0.0227(12) Uani 1.0 2 d . . .
C10 C -0.3152(5) 0.3043(4) 0.9048(4) 0.0271(14) Uani 1.0 2 d . . .
C11 C -0.3051(6) 0.3788(5) 0.9747(5) 0.0388(17) Uani 1.0 2 d . . .
C12 C -0.3460(6) 0.3730(5) 1.0471(5) 0.0387(18) Uani 1.0 2 d . . .
C13 C -0.3987(6) 0.2926(5) 1.0512(4) 0.0349(16) Uani 1.0 2 d . . .
C14 C -0.4077(5) 0.2166(5) 0.9822(4) 0.0266(14) Uani 1.0 2 d . . .
C15 C -0.3022(5) 0.0335(4) 0.9073(4) 0.0235(13) Uani 1.0 2 d . . .
C16 C -0.3516(5) -0.0178(4) 0.9508(4) 0.0242(13) Uani 1.0 2 d . . .
C17 C -0.3022(6) -0.0326(4) 1.0180(4) 0.0268(14) Uani 1.0 2 d . . .
C18 C -0.1974(6) 0.0029(4) 1.0410(4) 0.0262(14) Uani 1.0 2 d . . .
C19 C -0.1450(5) 0.0542(4) 0.9983(4) 0.0236(13) Uani 1.0 2 d . . .
C20 C -0.1930(5) 0.0710(4) 0.9307(4) 0.0203(12) Uani 1.0 2 d . . .
C21 C -0.1334(5) 0.1236(4) 0.8835(4) 0.0189(12) Uani 1.0 2 d . . .
C22 C -0.0675(5) 0.2002(4) 0.9247(4) 0.0260(13) Uani 1.0 2 d . . .
C23 C -0.0087(6) 0.2483(5) 0.8814(4) 0.0333(15) Uani 1.0 2 d . . .
C24 C -0.0144(6) 0.2187(5) 0.7971(4) 0.0329(15) Uani 1.0 2 d . . .
C25 C -0.0839(6) 0.1441(5) 0.7595(4) 0.0291(14) Uani 1.0 2 d . . .
C26 C -0.3045(6) -0.1552(4) 0.6987(4) 0.0254(14) Uani 1.0 2 d . . .
C27 C -0.2857(5) -0.1293(4) 0.6261(4) 0.0223(13) Uani 1.0 2 d . . .
C28 C -0.1710(5) -0.1022(4) 0.6263(4) 0.0253(13) Uani 1.0 2 d . . .
C29 C -0.1190(6) -0.1135(5) 0.6980(4) 0.0294(14) Uiso 1.0 2 d . . .
C30 C -0.1986(6) -0.1458(4) 0.7422(4) 0.0272(14) Uani 1.0 2 d . . .
C31 C -0.4093(6) -0.1917(5) 0.7224(5) 0.0376(17) Uani 1.0 2 d . . .
C32 C -0.3688(6) -0.1383(5) 0.5591(4) 0.0342(16) Uani 1.0 2 d . . .
C33 C -0.1125(6) -0.0772(5) 0.5583(4) 0.0369(17) Uani 1.0 2 d . . .
C34 C 0.0002(6) -0.0938(6) 0.7203(5) 0.046(2) Uani 1.0 2 d . . .
C35 C -0.1772(7) -0.1754(5) 0.8169(4) 0.0423(19) Uani 1.0 2 d . . .
C36 C 0.3791(5) 0.4192(4) 0.6471(4) 0.0178(11) Uani 1.0 2 d . . .
C37 C 0.4533(5) 0.4630(4) 0.7125(4) 0.0180(11) Uani 1.0 2 d . . .
C38 C 0.5653(5) 0.4752(4) 0.7010(4) 0.0230(13) Uani 1.0 2 d . . .
C39 C 0.6108(5) 0.4446(4) 0.6242(4) 0.0209(12) Uani 1.0 2 d . . .
C40 C 0.5392(5) 0.4026(4) 0.5590(4) 0.0190(12) Uani 1.0 2 d . . .
C41 C 0.4262(5) 0.3900(4) 0.5704(4) 0.0185(12) Uani 1.0 2 d . . .
C42 C 0.6384(6) 0.5218(5) 0.7735(4) 0.0325(15) Uani 1.0 2 d . . .
C43 C 0.5844(5) 0.3658(4) 0.4752(4) 0.0216(12) Uani 1.0 2 d . . .
C44 C 0.1633(5) 0.3694(4) 0.5929(4) 0.0183(11) Uani 1.0 2 d . . .
C45 C 0.0676(5) 0.3182(4) 0.5981(4) 0.0218(12) Uani 1.0 2 d . . .
C46 C -0.0155(5) 0.2961(4) 0.5384(4) 0.0233(13) Uani 1.0 2 d . . .
C47 C -0.0054(5) 0.3227(4) 0.4683(4) 0.0219(12) Uani 1.0 2 d . . .
C48 C 0.0896(5) 0.3732(4) 0.4611(4) 0.0217(12) Uani 1.0 2 d . . .
C49 C 0.1702(5) 0.3979(4) 0.5234(4) 0.0194(12) Uani 1.0 2 d . . .
C50 C -0.1171(5) 0.2437(5) 0.5508(4) 0.0289(14) Uani 1.0 2 d . . .
C51 C 0.1063(6) 0.4017(5) 0.3866(4) 0.0324(15) Uani 1.0 2 d . . .
C52 C 0.2577(5) 0.3257(4) 0.7196(4) 0.0214(12) Uani 1.0 2 d . . .
C53 C 0.2707(5) 0.3501(4) 0.8047(4) 0.0217(12) Uani 1.0 2 d . . .
C54 C 0.2820(6) 0.2857(5) 0.8464(4) 0.0271(14) Uani 1.0 2 d . . .
C55 C 0.2823(6) 0.1945(5) 0.8046(4) 0.0297(14) Uani 1.0 2 d . . .
C56 C 0.2702(5) 0.1667(4) 0.7197(4) 0.0235(13) Uani 1.0 2 d . . .
C57 C 0.2588(5) 0.2322(4) 0.6789(4) 0.0229(12) Uani 1.0 2 d . . .
C58 C 0.2955(7) 0.3211(6) 0.9376(4) 0.0388(18) Uani 1.0 2 d . . .
C59 C 0.2700(7) 0.0673(5) 0.6725(5) 0.0372(17) Uani 1.0 2 d . . .
C60 C 0.2037(5) 0.4988(4) 0.7283(4) 0.0178(11) Uani 1.0 2 d . . .
C61 C 0.1149(5) 0.5008(4) 0.7804(4) 0.0225(12) Uani 1.0 2 d . . .
C62 C 0.0722(5) 0.5812(5) 0.8285(4) 0.0223(13) Uani 1.0 2 d . . .
C63 C 0.1135(5) 0.6660(4) 0.8255(4) 0.0223(13) Uani 1.0 2 d . . .
C64 C 0.1987(5) 0.6660(4) 0.7722(4) 0.0244(13) Uani 1.0 2 d . . .
C65 C 0.2440(5) 0.5842(4) 0.7254(4) 0.0188(12) Uani 1.0 2 d . . .
C66 C -0.0170(6) 0.5778(5) 0.8876(4) 0.0277(14) Uani 1.0 2 d . . .
C67 C 0.2453(5) 0.7548(4) 0.7642(4) 0.0263(13) Uani 1.0 2 d . . .
B1 B 0.2511(6) 0.4019(5) 0.6701(4) 0.0190(13) Uani 1.0 2 d . . .
H1 H -0.3815 -0.0016 0.7910 0.0189 Uiso 1.0 2 calc R . .
H5 H -0.3072 0.0454 0.5697 0.0275 Uiso 1.0 2 calc R . .
H6 H -0.4011 0.1617 0.5430 0.0294 Uiso 1.0 2 calc R . .
H7 H -0.4882 0.2719 0.6463 0.0312 Uiso 1.0 2 calc R . .
H8 H -0.4730 0.2704 0.7805 0.0273 Uiso 1.0 2 calc R . .
H10 H -0.2880 0.3089 0.8546 0.0325 Uiso 1.0 2 calc R . .
H11 H -0.2698 0.4343 0.9724 0.0466 Uiso 1.0 2 calc R . .
H12 H -0.3381 0.4242 1.0948 0.0465 Uiso 1.0 2 calc R . .
H13 H -0.4287 0.2896 1.1011 0.0418 Uiso 1.0 2 calc R . .
H14 H -0.4423 0.1612 0.9853 0.0319 Uiso 1.0 2 calc R . .
H22 H -0.0628 0.2193 0.9825 0.0312 Uiso 1.0 2 calc R . .
H23 H 0.0352 0.3013 0.9094 0.0399 Uiso 1.0 2 calc R . .
H24 H 0.0282 0.2487 0.7660 0.0395 Uiso 1.0 2 calc R . .
H25 H -0.0908 0.1250 0.7017 0.0349 Uiso 1.0 2 calc R . .
H31A H -0.4666 -0.1470 0.7271 0.0451 Uiso 1.0 2 calc R . .
H31B H -0.3987 -0.2033 0.7749 0.0451 Uiso 1.0 2 calc R . .
H31C H -0.4320 -0.2490 0.6807 0.0451 Uiso 1.0 2 calc R . .
H32A H -0.3753 -0.0790 0.5491 0.0410 Uiso 1.0 2 calc R . .
H32B H -0.4406 -0.1581 0.5749 0.0410 Uiso 1.0 2 calc R . .
H32C H -0.3452 -0.1837 0.5093 0.0410 Uiso 1.0 2 calc R . .
H33A H -0.0739 -0.0174 0.5803 0.0443 Uiso 1.0 2 calc R . .
H33B H -0.1667 -0.0744 0.5165 0.0443 Uiso 1.0 2 calc R . .
H33C H -0.0592 -0.1237 0.5339 0.0443 Uiso 1.0 2 calc R . .
H34A H 0.0080 -0.0469 0.7735 0.0555 Uiso 1.0 2 calc R . .
H34B H 0.0369 -0.0717 0.6790 0.0555 Uiso 1.0 2 calc R . .
H34C H 0.0342 -0.1499 0.7231 0.0555 Uiso 1.0 2 calc R . .
H35A H -0.1274 -0.2266 0.8033 0.0508 Uiso 1.0 2 calc R . .
H35B H -0.2470 -0.1948 0.8359 0.0508 Uiso 1.0 2 calc R . .
H35C H -0.1431 -0.1240 0.8601 0.0508 Uiso 1.0 2 calc R . .
H37 H 0.4255 0.4847 0.7660 0.0216 Uiso 1.0 2 calc R . .
H39 H 0.6875 0.4521 0.6166 0.0251 Uiso 1.0 2 calc R . .
H41 H 0.3801 0.3605 0.5243 0.0222 Uiso 1.0 2 calc R . .
H45 H 0.0589 0.2976 0.6446 0.0262 Uiso 1.0 2 calc R . .
H47 H -0.0613 0.3071 0.4268 0.0262 Uiso 1.0 2 calc R . .
H49 H 0.2319 0.4355 0.5182 0.0233 Uiso 1.0 2 calc R . .
H53 H 0.2718 0.4132 0.8352 0.0260 Uiso 1.0 2 calc R . .
H55 H 0.2906 0.1505 0.8329 0.0356 Uiso 1.0 2 calc R . .
H57 H 0.2516 0.2122 0.6211 0.0275 Uiso 1.0 2 calc R . .
H61 H 0.0826 0.4442 0.7827 0.0270 Uiso 1.0 2 calc R . .
H63 H 0.0846 0.7215 0.8585 0.0268 Uiso 1.0 2 calc R . .
H65 H 0.3036 0.5870 0.6908 0.0226 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 N1 2.121(5) yes . .
Ir1 C1 2.213(5) yes . .
Ir1 C4 2.026(6) yes . .
Ir1 C26 2.196(6) yes . .
Ir1 C27 2.171(5) yes . .
Ir1 C28 2.182(6) yes . .
Ir1 C29 2.239(7) yes . .
Ir1 C30 2.251(7) yes . .
F1 C16 1.359(7) yes . .
F2 C17 1.349(9) yes . .
F3 C18 1.355(8) yes . .
F4 C19 1.358(7) yes . .
F5 C42 1.302(10) yes . .
F6 C42 1.326(8) yes . .
F7 C42 1.330(9) yes . .
F8 C43 1.344(7) yes . .
F9 C43 1.350(8) yes . .
F10 C43 1.340(7) yes . .
F11 C50 1.347(8) yes . .
F12 C50 1.324(10) yes . .
F13 F31 0.630(15) yes . .
F13 C50 1.294(10) yes . .
F14 C51 1.329(8) yes . .
F15 C51 1.325(8) yes . .
F16 C51 1.371(8) yes . .
F17 C58 1.312(9) yes . .
F18 F30 0.740(16) yes . .
F18 C58 1.493(10) yes . .
F19 F29 0.763(12) yes . .
F19 F30 1.464(15) yes . .
F19 C58 1.260(13) yes . .
F20 C59 1.300(10) yes . .
F21 C59 1.324(10) yes . .
F22 C59 1.355(10) yes . .
F23 C66 1.335(8) yes . .
F24 C66 1.342(8) yes . .
F25 C66 1.327(8) yes . .
F26 C67 1.328(7) yes . .
F27 C67 1.343(8) yes . .
F28 C67 1.344(9) yes . .
F29 C58 1.466(13) yes . .
F30 C58 1.188(14) yes . .
F31 C50 1.408(12) yes . .
N1 C21 1.352(8) yes . .
N1 C25 1.353(9) yes . .
C1 C2 1.461(9) yes . .
C1 C15 1.477(9) yes . .
C2 C3 1.416(9) yes . .
C2 C9 1.470(7) yes . .
C3 C4 1.428(7) yes . .
C3 C8 1.435(9) yes . .
C4 C5 1.415(9) yes . .
C5 C6 1.374(10) yes . .
C6 C7 1.405(8) yes . .
C7 C8 1.366(10) yes . .
C9 C10 1.404(9) yes . .
C9 C14 1.394(10) yes . .
C10 C11 1.388(9) yes . .
C11 C12 1.374(12) yes . .
C12 C13 1.389(11) yes . .
C13 C14 1.389(8) yes . .
C15 C16 1.368(10) yes . .
C15 C20 1.430(9) yes . .
C16 C17 1.380(10) yes . .
C17 C18 1.372(9) yes . .
C18 C19 1.374(10) yes . .
C19 C20 1.391(9) yes . .
C20 C21 1.484(9) yes . .
C21 C22 1.393(8) yes . .
C22 C23 1.383(10) yes . .
C23 C24 1.384(9) yes . .
C24 C25 1.383(9) yes . .
C26 C27 1.439(10) yes . .
C26 C30 1.461(10) yes . .
C26 C31 1.482(10) yes . .
C27 C28 1.438(9) yes . .
C27 C32 1.496(9) yes . .
C28 C29 1.440(10) yes . .
C28 C33 1.513(10) yes . .
C29 C30 1.403(10) yes . .
C29 C34 1.490(10) yes . .
C30 C35 1.511(11) yes . .
C36 C37 1.417(8) yes . .
C36 C41 1.397(8) yes . .
C36 B1 1.639(9) yes . .
C37 C38 1.390(9) yes . .
C38 C39 1.391(8) yes . .
C38 C42 1.500(9) yes . .
C39 C40 1.390(8) yes . .
C40 C41 1.403(8) yes . .
C40 C43 1.498(8) yes . .
C44 C45 1.398(8) yes . .
C44 C49 1.395(9) yes . .
C44 B1 1.638(9) yes . .
C45 C46 1.389(8) yes . .
C46 C47 1.392(10) yes . .
C46 C50 1.501(9) yes . .
C47 C48 1.395(9) yes . .
C48 C49 1.399(8) yes . .
C48 C51 1.486(10) yes . .
C52 C53 1.405(9) yes . .
C52 C57 1.392(8) yes . .
C52 B1 1.644(10) yes . .
C53 C54 1.393(10) yes . .
C54 C55 1.366(9) yes . .
C54 C58 1.503(9) yes . .
C55 C56 1.400(9) yes . .
C56 C57 1.397(10) yes . .
C56 C59 1.495(9) yes . .
C60 C61 1.404(8) yes . .
C60 C65 1.397(9) yes . .
C60 B1 1.648(8) yes . .
C61 C62 1.382(8) yes . .
C62 C63 1.393(9) yes . .
C62 C66 1.503(9) yes . .
C63 C64 1.389(9) yes . .
C64 C65 1.403(8) yes . .
C64 C67 1.502(9) yes . .
Ir1 H1 1.893 no . .
C1 H1 0.950 no . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C37 H37 0.950 no . .
C39 H39 0.950 no . .
C41 H41 0.950 no . .
C45 H45 0.950 no . .
C47 H47 0.950 no . .
C49 H49 0.950 no . .
C53 H53 0.950 no . .
C55 H55 0.950 no . .
C57 H57 0.950 no . .
C61 H61 0.950 no . .
C63 H63 0.950 no . .
C65 H65 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Ir1 C1 80.48(18) yes . . .
N1 Ir1 C4 89.5(2) yes . . .
N1 Ir1 C26 148.1(3) yes . . .
N1 Ir1 C27 151.5(2) yes . . .
N1 Ir1 C28 113.0(2) yes . . .
N1 Ir1 C29 94.6(2) yes . . .
N1 Ir1 C30 110.3(2) yes . . .
C1 Ir1 C4 78.0(3) yes . . .
C1 Ir1 C26 100.4(3) yes . . .
C1 Ir1 C27 127.9(2) yes . . .
C1 Ir1 C28 164.5(3) yes . . .
C1 Ir1 C29 137.8(3) yes . . .
C1 Ir1 C30 106.3(3) yes . . .
C4 Ir1 C26 122.2(3) yes . . .
C4 Ir1 C27 98.0(3) yes . . .
C4 Ir1 C28 108.5(3) yes . . .
C4 Ir1 C29 144.1(3) yes . . .
C4 Ir1 C30 160.1(2) yes . . .
C26 Ir1 C27 38.5(3) yes . . .
C26 Ir1 C28 64.2(3) yes . . .
C26 Ir1 C29 63.1(3) yes . . .
C26 Ir1 C30 38.3(3) yes . . .
C27 Ir1 C28 38.6(3) yes . . .
C27 Ir1 C29 63.7(3) yes . . .
C27 Ir1 C30 63.7(3) yes . . .
C28 Ir1 C29 38.0(3) yes . . .
C28 Ir1 C30 62.9(3) yes . . .
C29 Ir1 C30 36.4(3) yes . . .
F31 F13 C50 86.8(13) yes . . .
F30 F18 C58 51.9(11) yes . . .
F29 F19 F30 140.2(13) yes . . .
F29 F19 C58 89.3(11) yes . . .
F30 F19 C58 51.1(7) yes . . .
F19 F29 C58 59.3(10) yes . . .
F18 F30 F19 147.3(15) yes . . .
F18 F30 C58 98.8(15) yes . . .
F19 F30 C58 55.5(8) yes . . .
F13 F31 C50 66.6(12) yes . . .
Ir1 N1 C21 124.5(4) yes . . .
Ir1 N1 C25 116.2(4) yes . . .
C21 N1 C25 119.1(5) yes . . .
Ir1 C1 C2 104.8(4) yes . . .
Ir1 C1 C15 106.1(4) yes . . .
C2 C1 C15 119.3(5) yes . . .
C1 C2 C3 114.0(5) yes . . .
C1 C2 C9 123.0(6) yes . . .
C3 C2 C9 122.5(6) yes . . .
C2 C3 C4 114.9(6) yes . . .
C2 C3 C8 123.7(5) yes . . .
C4 C3 C8 121.4(6) yes . . .
Ir1 C4 C3 115.4(5) yes . . .
Ir1 C4 C5 127.7(4) yes . . .
C3 C4 C5 116.7(6) yes . . .
C4 C5 C6 121.0(5) yes . . .
C5 C6 C7 121.9(6) yes . . .
C6 C7 C8 119.9(6) yes . . .
C3 C8 C7 119.1(5) yes . . .
C2 C9 C10 119.3(6) yes . . .
C2 C9 C14 121.0(6) yes . . .
C10 C9 C14 119.7(5) yes . . .
C9 C10 C11 119.6(7) yes . . .
C10 C11 C12 120.4(7) yes . . .
C11 C12 C13 120.4(6) yes . . .
C12 C13 C14 120.1(7) yes . . .
C9 C14 C13 119.8(7) yes . . .
C1 C15 C16 121.9(6) yes . . .
C1 C15 C20 119.3(6) yes . . .
C16 C15 C20 118.7(6) yes . . .
F1 C16 C15 119.9(6) yes . . .
F1 C16 C17 117.2(6) yes . . .
C15 C16 C17 122.9(6) yes . . .
F2 C17 C16 120.7(6) yes . . .
F2 C17 C18 120.4(6) yes . . .
C16 C17 C18 118.9(7) yes . . .
F3 C18 C17 119.9(6) yes . . .
F3 C18 C19 120.3(6) yes . . .
C17 C18 C19 119.7(6) yes . . .
F4 C19 C18 117.0(6) yes . . .
F4 C19 C20 120.3(6) yes . . .
C18 C19 C20 122.7(6) yes . . .
C15 C20 C19 117.0(6) yes . . .
C15 C20 C21 121.0(6) yes . . .
C19 C20 C21 122.0(6) yes . . .
N1 C21 C20 120.3(5) yes . . .
N1 C21 C22 120.3(6) yes . . .
C20 C21 C22 119.3(5) yes . . .
C21 C22 C23 120.1(6) yes . . .
C22 C23 C24 119.4(6) yes . . .
C23 C24 C25 118.0(7) yes . . .
N1 C25 C24 122.9(6) yes . . .
Ir1 C26 C27 69.8(3) yes . . .
Ir1 C26 C30 72.9(4) yes . . .
Ir1 C26 C31 126.1(4) yes . . .
C27 C26 C30 107.2(6) yes . . .
C27 C26 C31 126.8(6) yes . . .
C30 C26 C31 125.8(7) yes . . .
Ir1 C27 C26 71.7(3) yes . . .
Ir1 C27 C28 71.1(3) yes . . .
Ir1 C27 C32 127.3(4) yes . . .
C26 C27 C28 107.8(6) yes . . .
C26 C27 C32 125.4(6) yes . . .
C28 C27 C32 126.6(6) yes . . .
Ir1 C28 C27 70.3(3) yes . . .
Ir1 C28 C29 73.2(4) yes . . .
Ir1 C28 C33 127.6(5) yes . . .
C27 C28 C29 107.9(6) yes . . .
C27 C28 C33 126.0(6) yes . . .
C29 C28 C33 125.8(6) yes . . .
Ir1 C29 C28 68.8(4) yes . . .
Ir1 C29 C30 72.3(4) yes . . .
Ir1 C29 C34 124.9(5) yes . . .
C28 C29 C30 108.9(6) yes . . .
C28 C29 C34 124.8(7) yes . . .
C30 C29 C34 126.4(7) yes . . .
Ir1 C30 C26 68.8(4) yes . . .
Ir1 C30 C29 71.3(4) yes . . .
Ir1 C30 C35 130.4(4) yes . . .
C26 C30 C29 108.2(6) yes . . .
C26 C30 C35 125.4(7) yes . . .
C29 C30 C35 126.1(7) yes . . .
C37 C36 C41 115.3(5) yes . . .
C37 C36 B1 117.2(5) yes . . .
C41 C36 B1 127.3(5) yes . . .
C36 C37 C38 122.3(5) yes . . .
C37 C38 C39 121.5(5) yes . . .
C37 C38 C42 119.0(5) yes . . .
C39 C38 C42 119.5(6) yes . . .
C38 C39 C40 117.2(6) yes . . .
C39 C40 C41 121.4(5) yes . . .
C39 C40 C43 119.4(5) yes . . .
C41 C40 C43 119.1(5) yes . . .
C36 C41 C40 122.2(5) yes . . .
F5 C42 F6 108.1(7) yes . . .
F5 C42 F7 106.3(6) yes . . .
F5 C42 C38 113.5(6) yes . . .
F6 C42 F7 103.1(6) yes . . .
F6 C42 C38 113.3(5) yes . . .
F7 C42 C38 111.8(7) yes . . .
F8 C43 F9 105.4(4) yes . . .
F8 C43 F10 106.5(5) yes . . .
F8 C43 C40 112.9(6) yes . . .
F9 C43 F10 105.9(6) yes . . .
F9 C43 C40 112.3(5) yes . . .
F10 C43 C40 113.2(5) yes . . .
C45 C44 C49 115.4(6) yes . . .
C45 C44 B1 120.0(6) yes . . .
C49 C44 B1 124.2(5) yes . . .
C44 C45 C46 123.0(7) yes . . .
C45 C46 C47 120.7(6) yes . . .
C45 C46 C50 119.1(7) yes . . .
C47 C46 C50 120.2(6) yes . . .
C46 C47 C48 117.6(6) yes . . .
C47 C48 C49 120.8(6) yes . . .
C47 C48 C51 120.1(6) yes . . .
C49 C48 C51 119.2(6) yes . . .
C44 C49 C48 122.4(6) yes . . .
F11 C50 F12 104.2(6) yes . . .
F11 C50 F13 97.1(6) yes . . .
F11 C50 F31 119.9(7) yes . . .
F11 C50 C46 112.9(6) yes . . .
F12 C50 F13 115.1(7) yes . . .
F12 C50 F31 94.4(8) yes . . .
F12 C50 C46 112.9(6) yes . . .
F13 C50 F31 26.6(7) yes . . .
F13 C50 C46 113.3(6) yes . . .
F31 C50 C46 110.8(6) yes . . .
F14 C51 F15 109.7(7) yes . . .
F14 C51 F16 104.0(6) yes . . .
F14 C51 C48 113.5(5) yes . . .
F15 C51 F16 103.7(5) yes . . .
F15 C51 C48 114.2(6) yes . . .
F16 C51 C48 110.8(6) yes . . .
C53 C52 C57 115.4(6) yes . . .
C53 C52 B1 122.7(5) yes . . .
C57 C52 B1 121.7(6) yes . . .
C52 C53 C54 122.7(6) yes . . .
C53 C54 C55 120.3(6) yes . . .
C53 C54 C58 117.4(6) yes . . .
C55 C54 C58 122.3(7) yes . . .
C54 C55 C56 119.0(7) yes . . .
C55 C56 C57 119.8(6) yes . . .
C55 C56 C59 120.1(7) yes . . .
C57 C56 C59 120.0(6) yes . . .
C52 C57 C56 122.6(6) yes . . .
F17 C58 F18 97.3(6) yes . . .
F17 C58 F19 115.9(7) yes . . .
F17 C58 F29 98.3(6) yes . . .
F17 C58 F30 118.8(8) yes . . .
F17 C58 C54 113.0(7) yes . . .
F18 C58 F19 100.7(7) yes . . .
F18 C58 F29 130.7(8) yes . . .
F18 C58 F30 29.3(8) yes . . .
F18 C58 C54 109.5(6) yes . . .
F19 C58 F29 31.4(6) yes . . .
F19 C58 F30 73.4(9) yes . . .
F19 C58 C54 117.4(7) yes . . .
F29 C58 F30 104.7(10) yes . . .
F29 C58 C54 106.7(6) yes . . .
F30 C58 C54 113.1(8) yes . . .
F20 C59 F21 109.0(7) yes . . .
F20 C59 F22 105.7(7) yes . . .
F20 C59 C56 114.8(6) yes . . .
F21 C59 F22 102.7(6) yes . . .
F21 C59 C56 112.6(6) yes . . .
F22 C59 C56 111.1(6) yes . . .
C61 C60 C65 115.4(5) yes . . .
C61 C60 B1 122.0(6) yes . . .
C65 C60 B1 122.4(5) yes . . .
C60 C61 C62 123.0(6) yes . . .
C61 C62 C63 121.0(6) yes . . .
C61 C62 C66 119.9(6) yes . . .
C63 C62 C66 119.1(5) yes . . .
C62 C63 C64 117.2(5) yes . . .
C63 C64 C65 121.5(6) yes . . .
C63 C64 C67 120.1(5) yes . . .
C65 C64 C67 118.4(6) yes . . .
C60 C65 C64 121.8(6) yes . . .
F23 C66 F24 105.3(6) yes . . .
F23 C66 F25 107.8(5) yes . . .
F23 C66 C62 113.3(5) yes . . .
F24 C66 F25 106.5(5) yes . . .
F24 C66 C62 111.2(5) yes . . .
F25 C66 C62 112.3(6) yes . . .
F26 C67 F27 107.2(5) yes . . .
F26 C67 F28 106.4(6) yes . . .
F26 C67 C64 113.5(6) yes . . .
F27 C67 F28 104.7(6) yes . . .
F27 C67 C64 112.7(6) yes . . .
F28 C67 C64 111.7(5) yes . . .
C36 B1 C44 115.6(5) yes . . .
C36 B1 C52 104.7(5) yes . . .
C36 B1 C60 109.3(5) yes . . .
C44 B1 C52 111.9(5) yes . . .
C44 B1 C60 104.2(5) yes . . .
C52 B1 C60 111.2(5) yes . . .
N1 Ir1 H1 105.711 no . . .
C1 Ir1 H1 25.238 no . . .
C4 Ir1 H1 78.032 no . . .
C26 Ir1 H1 79.319 no . . .
C27 Ir1 H1 102.722 no . . .
C28 Ir1 H1 140.612 no . . .
C29 Ir1 H1 133.956 no . . .
C30 Ir1 H1 97.556 no . . .
Ir1 C1 H1 58.177 no . . .
C2 C1 H1 120.337 no . . .
C15 C1 H1 120.334 no . . .
C4 C5 H5 119.526 no . . .
C6 C5 H5 119.512 no . . .
C5 C6 H6 119.078 no . . .
C7 C6 H6 119.071 no . . .
C6 C7 H7 120.034 no . . .
C8 C7 H7 120.017 no . . .
C3 C8 H8 120.470 no . . .
C7 C8 H8 120.474 no . . .
C9 C10 H10 120.184 no . . .
C11 C10 H10 120.187 no . . .
C10 C11 H11 119.788 no . . .
C12 C11 H11 119.787 no . . .
C11 C12 H12 119.798 no . . .
C13 C12 H12 119.808 no . . .
C12 C13 H13 119.964 no . . .
C14 C13 H13 119.973 no . . .
C9 C14 H14 120.112 no . . .
C13 C14 H14 120.109 no . . .
C21 C22 H22 119.950 no . . .
C23 C22 H22 119.947 no . . .
C22 C23 H23 120.292 no . . .
C24 C23 H23 120.297 no . . .
C23 C24 H24 120.982 no . . .
C25 C24 H24 120.977 no . . .
N1 C25 H25 118.543 no . . .
C24 C25 H25 118.573 no . . .
C26 C31 H31A 109.470 no . . .
C26 C31 H31B 109.470 no . . .
C26 C31 H31C 109.473 no . . .
H31A C31 H31B 109.476 no . . .
H31A C31 H31C 109.475 no . . .
H31B C31 H31C 109.462 no . . .
C27 C32 H32A 109.470 no . . .
C27 C32 H32B 109.473 no . . .
C27 C32 H32C 109.480 no . . .
H32A C32 H32B 109.464 no . . .
H32A C32 H32C 109.470 no . . .
H32B C32 H32C 109.471 no . . .
C28 C33 H33A 109.473 no . . .
C28 C33 H33B 109.476 no . . .
C28 C33 H33C 109.478 no . . .
H33A C33 H33B 109.463 no . . .
H33A C33 H33C 109.468 no . . .
H33B C33 H33C 109.470 no . . .
C29 C34 H34A 109.472 no . . .
C29 C34 H34B 109.476 no . . .
C29 C34 H34C 109.473 no . . .
H34A C34 H34B 109.468 no . . .
H34A C34 H34C 109.462 no . . .
H34B C34 H34C 109.476 no . . .
C30 C35 H35A 109.468 no . . .
C30 C35 H35B 109.481 no . . .
C30 C35 H35C 109.467 no . . .
H35A C35 H35B 109.476 no . . .
H35A C35 H35C 109.470 no . . .
H35B C35 H35C 109.465 no . . .
C36 C37 H37 118.850 no . . .
C38 C37 H37 118.859 no . . .
C38 C39 H39 121.383 no . . .
C40 C39 H39 121.379 no . . .
C36 C41 H41 118.883 no . . .
C40 C41 H41 118.885 no . . .
C44 C45 H45 118.486 no . . .
C46 C45 H45 118.477 no . . .
C46 C47 H47 121.206 no . . .
C48 C47 H47 121.202 no . . .
C44 C49 H49 118.807 no . . .
C48 C49 H49 118.823 no . . .
C52 C53 H53 118.623 no . . .
C54 C53 H53 118.629 no . . .
C54 C55 H55 120.488 no . . .
C56 C55 H55 120.483 no . . .
C52 C57 H57 118.711 no . . .
C56 C57 H57 118.713 no . . .
C60 C61 H61 118.497 no . . .
C62 C61 H61 118.485 no . . .
C62 C63 H63 121.396 no . . .
C64 C63 H63 121.399 no . . .
C60 C65 H65 119.119 no . . .
C64 C65 H65 119.130 no . . .
Ir1 H1 C1 96.585 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Ir1 C1 C2 61.9(3) no . . . .
N1 Ir1 C1 C15 -65.2(3) no . . . .
C1 Ir1 N1 C21 37.8(4) no . . . .
C1 Ir1 N1 C25 -138.8(4) no . . . .
N1 Ir1 C4 C3 -61.6(4) no . . . .
N1 Ir1 C4 C5 113.7(4) no . . . .
C4 Ir1 N1 C21 115.7(4) no . . . .
C4 Ir1 N1 C25 -60.9(4) no . . . .
N1 Ir1 C26 C27 -130.7(4) no . . . .
N1 Ir1 C26 C30 -14.4(6) no . . . .
N1 Ir1 C26 C31 107.8(5) no . . . .
C26 Ir1 N1 C21 -56.7(6) no . . . .
C26 Ir1 N1 C25 126.7(5) no . . . .
N1 Ir1 C27 C26 122.7(4) no . . . .
N1 Ir1 C27 C28 5.7(6) no . . . .
N1 Ir1 C27 C32 -116.3(5) no . . . .
C27 Ir1 N1 C21 -138.3(4) no . . . .
C27 Ir1 N1 C25 45.2(7) no . . . .
N1 Ir1 C28 C27 -177.0(3) no . . . .
N1 Ir1 C28 C29 66.3(3) no . . . .
N1 Ir1 C28 C33 -56.2(5) no . . . .
C28 Ir1 N1 C21 -134.4(4) no . . . .
C28 Ir1 N1 C25 49.0(4) no . . . .
N1 Ir1 C29 C28 -122.3(3) no . . . .
N1 Ir1 C29 C30 118.6(3) no . . . .
N1 Ir1 C29 C34 -3.9(6) no . . . .
C29 Ir1 N1 C21 -99.9(4) no . . . .
C29 Ir1 N1 C25 83.5(4) no . . . .
N1 Ir1 C30 C26 171.9(2) no . . . .
N1 Ir1 C30 C29 -69.0(3) no . . . .
N1 Ir1 C30 C35 52.9(6) no . . . .
C30 Ir1 N1 C21 -66.2(4) no . . . .
C30 Ir1 N1 C25 117.3(4) no . . . .
C1 Ir1 C4 C3 18.8(3) no . . . .
C1 Ir1 C4 C5 -166.0(5) no . . . .
C4 Ir1 C1 C2 -29.5(3) no . . . .
C4 Ir1 C1 C15 -156.7(4) no . . . .
C1 Ir1 C26 C27 140.6(3) no . . . .
C1 Ir1 C26 C30 -103.1(3) no . . . .
C1 Ir1 C26 C31 19.1(5) no . . . .
C26 Ir1 C1 C2 -150.5(3) no . . . .
C26 Ir1 C1 C15 82.4(3) no . . . .
C1 Ir1 C27 C26 -52.3(4) no . . . .
C1 Ir1 C27 C28 -169.3(3) no . . . .
C1 Ir1 C27 C32 68.7(6) no . . . .
C27 Ir1 C1 C2 -120.5(3) no . . . .
C27 Ir1 C1 C15 112.4(3) no . . . .
C1 Ir1 C29 C28 156.8(3) no . . . .
C1 Ir1 C29 C30 37.6(4) no . . . .
C1 Ir1 C29 C34 -84.8(6) no . . . .
C29 Ir1 C1 C2 148.3(3) no . . . .
C29 Ir1 C1 C15 21.2(5) no . . . .
C1 Ir1 C30 C26 86.3(3) no . . . .
C1 Ir1 C30 C29 -154.7(2) no . . . .
C1 Ir1 C30 C35 -32.7(6) no . . . .
C30 Ir1 C1 C2 170.5(3) no . . . .
C30 Ir1 C1 C15 43.4(4) no . . . .
C4 Ir1 C26 C27 58.3(4) no . . . .
C4 Ir1 C26 C30 174.6(2) no . . . .
C4 Ir1 C26 C31 -63.2(6) no . . . .
C26 Ir1 C4 C3 113.7(4) no . . . .
C26 Ir1 C4 C5 -71.1(5) no . . . .
C4 Ir1 C27 C26 -133.4(3) no . . . .
C4 Ir1 C27 C28 109.6(3) no . . . .
C4 Ir1 C27 C32 -12.4(5) no . . . .
C27 Ir1 C4 C3 146.0(4) no . . . .
C27 Ir1 C4 C5 -38.8(5) no . . . .
C4 Ir1 C28 C27 -79.5(3) no . . . .
C4 Ir1 C28 C29 163.9(3) no . . . .
C4 Ir1 C28 C33 41.3(5) no . . . .
C28 Ir1 C4 C3 -175.7(3) no . . . .
C28 Ir1 C4 C5 -0.5(5) no . . . .
C4 Ir1 C29 C28 -26.8(5) no . . . .
C4 Ir1 C29 C30 -145.9(3) no . . . .
C4 Ir1 C29 C34 91.6(6) no . . . .
C29 Ir1 C4 C3 -158.7(3) no . . . .
C29 Ir1 C4 C5 16.5(7) no . . . .
C26 Ir1 C27 C26 -0.0(3) no . . . .
C26 Ir1 C27 C28 -117.0(5) no . . . .
C26 Ir1 C27 C32 120.9(7) no . . . .
C27 Ir1 C26 C27 -0.0(3) no . . . .
C27 Ir1 C26 C30 116.3(5) no . . . .
C27 Ir1 C26 C31 -121.5(7) no . . . .
C26 Ir1 C28 C27 38.0(3) no . . . .
C26 Ir1 C28 C29 -78.6(3) no . . . .
C26 Ir1 C28 C33 158.8(6) no . . . .
C28 Ir1 C26 C27 -38.1(3) no . . . .
C28 Ir1 C26 C30 78.2(3) no . . . .
C28 Ir1 C26 C31 -159.6(6) no . . . .
C26 Ir1 C29 C28 81.7(3) no . . . .
C26 Ir1 C29 C30 -37.5(3) no . . . .
C26 Ir1 C29 C34 -159.9(6) no . . . .
C29 Ir1 C26 C27 -80.7(3) no . . . .
C29 Ir1 C26 C30 35.6(3) no . . . .
C29 Ir1 C26 C31 157.8(6) no . . . .
C26 Ir1 C30 C26 0.0(3) no . . . .
C26 Ir1 C30 C29 119.0(5) no . . . .
C26 Ir1 C30 C35 -119.0(7) no . . . .
C30 Ir1 C26 C27 -116.3(5) no . . . .
C30 Ir1 C26 C30 0.0(3) no . . . .
C30 Ir1 C26 C31 122.2(7) no . . . .
C27 Ir1 C28 C27 -0.0(3) no . . . .
C27 Ir1 C28 C29 -116.6(5) no . . . .
C27 Ir1 C28 C33 120.8(7) no . . . .
C28 Ir1 C27 C26 117.0(5) no . . . .
C28 Ir1 C27 C28 0.0(3) no . . . .
C28 Ir1 C27 C32 -122.0(7) no . . . .
C27 Ir1 C29 C28 38.5(3) no . . . .
C27 Ir1 C29 C30 -80.7(3) no . . . .
C27 Ir1 C29 C34 156.9(6) no . . . .
C29 Ir1 C27 C26 79.1(3) no . . . .
C29 Ir1 C27 C28 -37.9(3) no . . . .
C29 Ir1 C27 C32 -159.9(6) no . . . .
C27 Ir1 C30 C26 -38.5(3) no . . . .
C27 Ir1 C30 C29 80.6(3) no . . . .
C27 Ir1 C30 C35 -157.5(6) no . . . .
C30 Ir1 C27 C26 38.3(3) no . . . .
C30 Ir1 C27 C28 -78.7(3) no . . . .
C30 Ir1 C27 C32 159.3(6) no . . . .
C28 Ir1 C29 C28 0.0(3) no . . . .
C28 Ir1 C29 C30 -119.2(5) no . . . .
C28 Ir1 C29 C34 118.4(7) no . . . .
C29 Ir1 C28 C27 116.6(5) no . . . .
C29 Ir1 C28 C29 0.0(3) no . . . .
C29 Ir1 C28 C33 -122.5(6) no . . . .
C28 Ir1 C30 C26 -81.9(3) no . . . .
C28 Ir1 C30 C29 37.2(3) no . . . .
C28 Ir1 C30 C35 159.1(6) no . . . .
C30 Ir1 C28 C27 81.0(3) no . . . .
C30 Ir1 C28 C29 -35.6(3) no . . . .
C30 Ir1 C28 C33 -158.2(6) no . . . .
C29 Ir1 C30 C26 -119.0(5) no . . . .
C29 Ir1 C30 C29 -0.0(3) no . . . .
C29 Ir1 C30 C35 122.0(7) no . . . .
C30 Ir1 C29 C28 119.2(5) no . . . .
C30 Ir1 C29 C30 0.0(3) no . . . .
C30 Ir1 C29 C34 -122.4(7) no . . . .
F31 F13 C50 F11 151.0(13) no . . . .
F31 F13 C50 F12 41.6(14) no . . . .
F31 F13 C50 F31 -0.0(10) no . . . .
F31 F13 C50 C46 -90.4(13) no . . . .
C50 F13 F31 C50 -0.0(3) no . . . .
F30 F18 C58 F17 139.7(13) no . . . .
F30 F18 C58 F19 21.6(13) no . . . .
F30 F18 C58 F29 32.1(14) no . . . .
F30 F18 C58 F30 -0.0(11) no . . . .
F30 F18 C58 C54 -102.6(13) no . . . .
C58 F18 F30 F19 -35.1(19) no . . . .
C58 F18 F30 C58 0.0(4) no . . . .
F29 F19 F30 F18 36(4) no . . . .
F29 F19 F30 C58 -7.2(15) no . . . .
F30 F19 F29 C58 5.6(12) no . . . .
F29 F19 C58 F17 60.9(10) no . . . .
F29 F19 C58 F18 164.6(8) no . . . .
F29 F19 C58 F29 -0.0(6) no . . . .
F29 F19 C58 F30 175.4(9) no . . . .
F29 F19 C58 C54 -76.8(10) no . . . .
C58 F19 F29 C58 -0.0(3) no . . . .
F30 F19 C58 F17 -114.5(8) no . . . .
F30 F19 C58 F18 -10.8(6) no . . . .
F30 F19 C58 F29 -175.4(8) no . . . .
F30 F19 C58 F30 -0.0(6) no . . . .
F30 F19 C58 C54 107.8(9) no . . . .
C58 F19 F30 F18 44(3) no . . . .
C58 F19 F30 C58 -0.0(4) no . . . .
F19 F29 C58 F17 -127.4(9) no . . . .
F19 F29 C58 F18 -20.2(11) no . . . .
F19 F29 C58 F19 -0.0(6) no . . . .
F19 F29 C58 F30 -4.6(9) no . . . .
F19 F29 C58 C54 115.5(9) no . . . .
F18 F30 C58 F17 -47.0(16) no . . . .
F18 F30 C58 F18 -0.0(6) no . . . .
F18 F30 C58 F19 -157.8(13) no . . . .
F18 F30 C58 F29 -155.4(11) no . . . .
F18 F30 C58 C54 89.0(12) no . . . .
F19 F30 C58 F17 110.8(9) no . . . .
F19 F30 C58 F18 157.8(12) no . . . .
F19 F30 C58 F19 0.0(3) no . . . .
F19 F30 C58 F29 2.5(5) no . . . .
F19 F30 C58 C54 -113.2(8) no . . . .
F13 F31 C50 F11 -33.7(15) no . . . .
F13 F31 C50 F12 -142.9(12) no . . . .
F13 F31 C50 F13 -0.0(8) no . . . .
F13 F31 C50 C46 100.6(13) no . . . .
Ir1 N1 C21 C20 6.1(7) no . . . .
Ir1 N1 C21 C22 -174.3(3) no . . . .
Ir1 N1 C25 C24 176.8(4) no . . . .
C21 N1 C25 C24 0.0(9) no . . . .
C25 N1 C21 C20 -177.4(5) no . . . .
C25 N1 C21 C22 2.2(8) no . . . .
Ir1 C1 C2 C3 37.4(5) no . . . .
Ir1 C1 C2 C9 -135.5(4) no . . . .
Ir1 C1 C15 C16 -119.0(5) no . . . .
Ir1 C1 C15 C20 59.2(5) no . . . .
C2 C1 C15 C16 123.1(6) no . . . .
C2 C1 C15 C20 -58.6(7) no . . . .
C15 C1 C2 C3 155.9(5) no . . . .
C15 C1 C2 C9 -17.0(8) no . . . .
C1 C2 C3 C4 -24.9(7) no . . . .
C1 C2 C3 C8 154.9(5) no . . . .
C1 C2 C9 C10 140.5(6) no . . . .
C1 C2 C9 C14 -39.3(8) no . . . .
C3 C2 C9 C10 -31.9(8) no . . . .
C3 C2 C9 C14 148.4(6) no . . . .
C9 C2 C3 C4 148.1(5) no . . . .
C9 C2 C3 C8 -32.1(8) no . . . .
C2 C3 C4 Ir1 -3.4(7) no . . . .
C2 C3 C4 C5 -179.1(5) no . . . .
C2 C3 C8 C7 -178.8(5) no . . . .
C4 C3 C8 C7 1.0(8) no . . . .
C8 C3 C4 Ir1 176.8(5) no . . . .
C8 C3 C4 C5 1.0(8) no . . . .
Ir1 C4 C5 C6 -176.8(4) no . . . .
C3 C4 C5 C6 -1.6(8) no . . . .
C4 C5 C6 C7 0.3(9) no . . . .
C5 C6 C7 C8 1.8(9) no . . . .
C6 C7 C8 C3 -2.4(9) no . . . .
C2 C9 C10 C11 -178.3(5) no . . . .
C2 C9 C14 C13 179.5(5) no . . . .
C10 C9 C14 C13 -0.2(9) no . . . .
C14 C9 C10 C11 1.5(9) no . . . .
C9 C10 C11 C12 -1.1(10) no . . . .
C10 C11 C12 C13 -0.6(11) no . . . .
C11 C12 C13 C14 1.9(11) no . . . .
C12 C13 C14 C9 -1.4(10) no . . . .
C1 C15 C16 F1 -0.8(8) no . . . .
C1 C15 C16 C17 -179.6(5) no . . . .
C1 C15 C20 C19 -179.8(4) no . . . .
C1 C15 C20 C21 -1.2(8) no . . . .
C16 C15 C20 C19 -1.4(7) no . . . .
C16 C15 C20 C21 177.2(5) no . . . .
C20 C15 C16 F1 -179.0(5) no . . . .
C20 C15 C16 C17 2.1(8) no . . . .
F1 C16 C17 F2 -1.2(8) no . . . .
F1 C16 C17 C18 178.9(4) no . . . .
C15 C16 C17 F2 177.7(5) no . . . .
C15 C16 C17 C18 -2.2(8) no . . . .
F2 C17 C18 F3 2.2(8) no . . . .
F2 C17 C18 C19 -178.3(5) no . . . .
C16 C17 C18 F3 -177.8(5) no . . . .
C16 C17 C18 C19 1.7(8) no . . . .
F3 C18 C19 F4 -0.8(8) no . . . .
F3 C18 C19 C20 178.3(4) no . . . .
C17 C18 C19 F4 179.8(5) no . . . .
C17 C18 C19 C20 -1.1(8) no . . . .
F4 C19 C20 C15 -179.9(4) no . . . .
F4 C19 C20 C21 1.5(8) no . . . .
C18 C19 C20 C15 1.0(8) no . . . .
C18 C19 C20 C21 -177.6(5) no . . . .
C15 C20 C21 N1 -38.6(8) no . . . .
C15 C20 C21 C22 141.8(5) no . . . .
C19 C20 C21 N1 139.9(5) no . . . .
C19 C20 C21 C22 -39.7(8) no . . . .
N1 C21 C22 C23 -1.5(9) no . . . .
C20 C21 C22 C23 178.0(5) no . . . .
C21 C22 C23 C24 -1.3(10) no . . . .
C22 C23 C24 C25 3.3(10) no . . . .
C23 C24 C25 N1 -2.8(10) no . . . .
Ir1 C26 C27 Ir1 -0.0 no . . . .
Ir1 C26 C27 C28 62.3(3) no . . . .
Ir1 C26 C27 C32 -123.3(5) no . . . .
Ir1 C26 C30 Ir1 -0.0 no . . . .
Ir1 C26 C30 C29 -60.7(4) no . . . .
Ir1 C26 C30 C35 125.2(5) no . . . .
C27 C26 C30 Ir1 61.8(4) no . . . .
C27 C26 C30 C29 1.1(6) no . . . .
C27 C26 C30 C35 -173.0(4) no . . . .
C30 C26 C27 Ir1 -63.8(4) no . . . .
C30 C26 C27 C28 -1.5(5) no . . . .
C30 C26 C27 C32 173.0(4) no . . . .
C31 C26 C27 Ir1 120.6(6) no . . . .
C31 C26 C27 C28 -177.1(5) no . . . .
C31 C26 C27 C32 -2.6(8) no . . . .
C31 C26 C30 Ir1 -122.6(6) no . . . .
C31 C26 C30 C29 176.7(5) no . . . .
C31 C26 C30 C35 2.6(8) no . . . .
Ir1 C27 C28 Ir1 -0.0 no . . . .
Ir1 C27 C28 C29 64.0(3) no . . . .
Ir1 C27 C28 C33 -122.8(6) no . . . .
C26 C27 C28 Ir1 -62.7(4) no . . . .
C26 C27 C28 C29 1.3(6) no . . . .
C26 C27 C28 C33 174.6(5) no . . . .
C32 C27 C28 Ir1 123.0(6) no . . . .
C32 C27 C28 C29 -173.0(5) no . . . .
C32 C27 C28 C33 0.2(9) no . . . .
Ir1 C28 C29 Ir1 0.0 no . . . .
Ir1 C28 C29 C30 61.5(4) no . . . .
Ir1 C28 C29 C34 -118.6(6) no . . . .
C27 C28 C29 Ir1 -62.2(4) no . . . .
C27 C28 C29 C30 -0.6(6) no . . . .
C27 C28 C29 C34 179.3(5) no . . . .
C33 C28 C29 Ir1 124.6(6) no . . . .
C33 C28 C29 C30 -173.9(5) no . . . .
C33 C28 C29 C34 6.0(9) no . . . .
Ir1 C29 C30 Ir1 0.0 no . . . .
Ir1 C29 C30 C26 59.1(3) no . . . .
Ir1 C29 C30 C35 -126.9(5) no . . . .
C28 C29 C30 Ir1 -59.4(5) no . . . .
C28 C29 C30 C26 -0.3(6) no . . . .
C28 C29 C30 C35 173.8(5) no . . . .
C34 C29 C30 Ir1 120.7(7) no . . . .
C34 C29 C30 C26 179.8(6) no . . . .
C34 C29 C30 C35 -6.2(10) no . . . .
C37 C36 C41 C40 0.3(9) no . . . .
C41 C36 C37 C38 -0.5(9) no . . . .
C37 C36 B1 C44 168.8(5) no . . . .
C37 C36 B1 C52 -67.5(6) no . . . .
C37 C36 B1 C60 51.7(7) no . . . .
B1 C36 C37 C38 175.2(5) no . . . .
C41 C36 B1 C44 -16.1(9) no . . . .
C41 C36 B1 C52 107.6(7) no . . . .
C41 C36 B1 C60 -133.2(6) no . . . .
B1 C36 C41 C40 -174.8(5) no . . . .
C36 C37 C38 C39 -0.3(10) no . . . .
C36 C37 C38 C42 -179.7(5) no . . . .
C37 C38 C39 C40 1.1(9) no . . . .
C37 C38 C42 F5 41.0(9) no . . . .
C37 C38 C42 F6 164.8(6) no . . . .
C37 C38 C42 F7 -79.3(8) no . . . .
C39 C38 C42 F5 -138.4(6) no . . . .
C39 C38 C42 F6 -14.7(10) no . . . .
C39 C38 C42 F7 101.3(7) no . . . .
C42 C38 C39 C40 -179.5(6) no . . . .
C38 C39 C40 C41 -1.3(9) no . . . .
C38 C39 C40 C43 -178.2(5) no . . . .
C39 C40 C41 C36 0.6(9) no . . . .
C39 C40 C43 F8 102.9(6) no . . . .
C39 C40 C43 F9 -138.1(6) no . . . .
C39 C40 C43 F10 -18.2(8) no . . . .
C41 C40 C43 F8 -74.1(7) no . . . .
C41 C40 C43 F9 45.0(8) no . . . .
C41 C40 C43 F10 164.8(5) no . . . .
C43 C40 C41 C36 177.5(5) no . . . .
C45 C44 C49 C48 -3.1(8) no . . . .
C49 C44 C45 C46 0.4(8) no . . . .
C45 C44 B1 C36 153.9(5) no . . . .
C45 C44 B1 C52 34.1(7) no . . . .
C45 C44 B1 C60 -86.1(6) no . . . .
B1 C44 C45 C46 173.5(5) no . . . .
C49 C44 B1 C36 -33.6(8) no . . . .
C49 C44 B1 C52 -153.5(5) no . . . .
C49 C44 B1 C60 86.3(6) no . . . .
B1 C44 C49 C48 -175.8(5) no . . . .
C44 C45 C46 C47 1.6(8) no . . . .
C44 C45 C46 C50 -177.8(5) no . . . .
C45 C46 C47 C48 -1.0(8) no . . . .
C45 C46 C50 F11 -163.7(5) no . . . .
C45 C46 C50 F12 -45.9(7) no . . . .
C45 C46 C50 F13 87.2(7) no . . . .
C45 C46 C50 F31 58.6(8) no . . . .
C47 C46 C50 F11 16.9(8) no . . . .
C47 C46 C50 F12 134.7(6) no . . . .
C47 C46 C50 F13 -92.2(7) no . . . .
C47 C46 C50 F31 -120.8(6) no . . . .
C50 C46 C47 C48 178.5(5) no . . . .
C46 C47 C48 C49 -1.6(8) no . . . .
C46 C47 C48 C51 178.5(5) no . . . .
C47 C48 C49 C44 3.8(8) no . . . .
C47 C48 C51 F14 116.7(6) no . . . .
C47 C48 C51 F15 -10.1(8) no . . . .
C47 C48 C51 F16 -126.7(6) no . . . .
C49 C48 C51 F14 -63.1(8) no . . . .
C49 C48 C51 F15 170.1(5) no . . . .
C49 C48 C51 F16 53.5(7) no . . . .
C51 C48 C49 C44 -176.3(5) no . . . .
C53 C52 C57 C56 1.1(8) no . . . .
C57 C52 C53 C54 -1.1(8) no . . . .
C53 C52 B1 C36 91.1(6) no . . . .
C53 C52 B1 C44 -142.9(5) no . . . .
C53 C52 B1 C60 -26.8(7) no . . . .
B1 C52 C53 C54 -176.6(5) no . . . .
C57 C52 B1 C36 -84.0(6) no . . . .
C57 C52 B1 C44 42.0(7) no . . . .
C57 C52 B1 C60 158.1(5) no . . . .
B1 C52 C57 C56 176.5(5) no . . . .
C52 C53 C54 C55 0.9(9) no . . . .
C52 C53 C54 C58 179.9(5) no . . . .
C53 C54 C55 C56 -0.5(9) no . . . .
C53 C54 C58 F17 43.1(9) no . . . .
C53 C54 C58 F18 -64.2(8) no . . . .
C53 C54 C58 F19 -178.0(6) no . . . .
C53 C54 C58 F29 150.0(6) no . . . .
C53 C54 C58 F30 -95.5(8) no . . . .
C55 C54 C58 F17 -137.9(7) no . . . .
C55 C54 C58 F18 114.8(7) no . . . .
C55 C54 C58 F19 1.0(10) no . . . .
C55 C54 C58 F29 -31.0(9) no . . . .
C55 C54 C58 F30 83.6(9) no . . . .
C58 C54 C55 C56 -179.5(6) no . . . .
C54 C55 C56 C57 0.4(9) no . . . .
C54 C55 C56 C59 -179.9(5) no . . . .
C55 C56 C57 C52 -0.8(9) no . . . .
C55 C56 C59 F20 0.3(10) no . . . .
C55 C56 C59 F21 -125.3(7) no . . . .
C55 C56 C59 F22 120.2(7) no . . . .
C57 C56 C59 F20 180.0(6) no . . . .
C57 C56 C59 F21 54.4(9) no . . . .
C57 C56 C59 F22 -60.2(8) no . . . .
C59 C56 C57 C52 179.5(6) no . . . .
C61 C60 C65 C64 0.6(8) no . . . .
C65 C60 C61 C62 -2.6(8) no . . . .
C61 C60 B1 C36 -157.0(5) no . . . .
C61 C60 B1 C44 78.8(7) no . . . .
C61 C60 B1 C52 -41.9(7) no . . . .
B1 C60 C61 C62 -178.6(5) no . . . .
C65 C60 B1 C36 27.2(8) no . . . .
C65 C60 B1 C44 -96.9(6) no . . . .
C65 C60 B1 C52 142.4(5) no . . . .
B1 C60 C65 C64 176.6(5) no . . . .
C60 C61 C62 C63 2.3(9) no . . . .
C60 C61 C62 C66 -175.1(5) no . . . .
C61 C62 C63 C64 0.1(9) no . . . .
C61 C62 C66 F23 -27.3(9) no . . . .
C61 C62 C66 F24 91.1(6) no . . . .
C61 C62 C66 F25 -149.7(5) no . . . .
C63 C62 C66 F23 155.2(6) no . . . .
C63 C62 C66 F24 -86.4(7) no . . . .
C63 C62 C66 F25 32.8(8) no . . . .
C66 C62 C63 C64 177.6(5) no . . . .
C62 C63 C64 C65 -2.1(9) no . . . .
C62 C63 C64 C67 178.4(5) no . . . .
C63 C64 C65 C60 1.8(9) no . . . .
C63 C64 C67 F26 8.2(9) no . . . .
C63 C64 C67 F27 130.3(6) no . . . .
C63 C64 C67 F28 -112.0(6) no . . . .
C65 C64 C67 F26 -171.2(5) no . . . .
C65 C64 C67 F27 -49.1(8) no . . . .
C65 C64 C67 F28 68.5(7) no . . . .
C67 C64 C65 C60 -178.7(5) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ir1 C20 3.340(6) no . .
F1 F2 2.693(6) no . .
F1 C1 2.827(7) no . .
F1 C18 3.593(7) no . .
F2 F3 2.731(6) no . .
F3 F4 2.675(6) no . .
F4 C17 3.592(8) no . .
F4 C21 2.862(8) no . .
F4 C22 2.793(9) no . .
F5 C37 2.822(8) no . .
F5 C39 3.517(8) no . .
F6 C39 2.728(7) no . .
F7 C37 3.092(7) no . .
F7 C39 3.280(7) no . .
F8 C39 3.314(6) no . .
F8 C41 3.084(7) no . .
F9 C39 3.540(7) no . .
F9 C41 2.854(7) no . .
F10 C39 2.736(7) no . .
F11 C47 2.748(8) no . .
F12 C45 2.854(7) no . .
F12 C47 3.518(9) no . .
F13 C45 3.158(10) no . .
F13 C47 3.214(11) no . .
F14 C47 3.410(8) no . .
F14 C49 2.984(8) no . .
F15 C47 2.736(9) no . .
F16 C47 3.476(8) no . .
F16 C49 2.884(7) no . .
F17 C53 2.804(7) no . .
F17 C55 3.521(7) no . .
F18 C53 2.995(9) no . .
F18 C55 3.483(9) no . .
F19 C55 2.811(10) no . .
F20 C55 2.743(8) no . .
F21 C55 3.463(8) no . .
F21 C57 2.923(8) no . .
F22 C55 3.437(8) no . .
F22 C57 2.955(8) no . .
F23 C61 2.779(7) no . .
F24 C61 3.197(7) no . .
F24 C63 3.156(8) no . .
F25 C61 3.570(7) no . .
F25 C63 2.772(8) no . .
F26 C63 2.734(8) no . .
F27 C63 3.505(8) no . .
F27 C65 2.877(7) no . .
F28 C63 3.376(8) no . .
F28 C65 3.010(8) no . .
F29 C55 2.749(11) no . .
F30 C53 3.129(14) no . .
F30 C55 3.086(12) no . .
F31 C45 2.952(13) no . .
F31 C47 3.479(14) no . .
N1 C2 2.931(8) no . .
N1 C3 3.227(8) no . .
N1 C9 3.571(8) no . .
N1 C15 3.010(9) no . .
N1 C23 2.770(8) no . .
N1 C34 3.384(9) no . .
C1 C14 3.094(8) no . .
C1 C21 2.918(8) no . .
C2 C20 3.145(9) no . .
C2 C21 3.067(8) no . .
C3 C6 2.765(9) no . .
C3 C10 2.993(8) no . .
C4 C7 2.844(9) no . .
C4 C25 3.236(8) no . .
C4 C32 3.476(8) no . .
C5 C8 2.812(8) no . .
C5 C27 3.512(9) no . .
C5 C32 3.332(9) no . .
C8 C9 3.077(9) no . .
C8 C10 3.119(9) no . .
C9 C12 2.778(8) no . .
C9 C15 3.009(9) no . .
C9 C20 3.277(9) no . .
C9 C21 3.215(9) no . .
C10 C13 2.780(10) no . .
C10 C21 3.535(9) no . .
C10 C22 3.512(9) no . .
C11 C14 2.781(10) no . .
C14 C15 3.047(9) no . .
C14 C16 3.560(9) no . .
C14 C20 3.437(9) no . .
C15 C18 2.786(9) no . .
C15 C30 3.579(8) no . .
C15 C35 3.515(9) no . .
C16 C19 2.720(9) no . .
C16 C35 3.568(9) no . .
C17 C20 2.807(10) no . .
C19 C22 3.015(10) no . .
C21 C24 2.762(10) no . .
C22 C25 2.714(9) no . .
C31 C32 3.194(11) no . .
C31 C35 3.203(11) no . .
C32 C33 3.218(11) no . .
C33 C34 3.176(11) no . .
C34 C35 3.180(12) no . .
C36 C39 2.873(8) no . .
C36 C49 3.236(8) no . .
C36 C53 3.454(9) no . .
C36 C57 3.364(9) no . .
C36 C65 3.029(8) no . .
C37 C40 2.753(8) no . .
C37 C52 3.146(9) no . .
C37 C53 3.449(9) no . .
C37 C60 3.098(8) no . .
C37 C65 3.169(8) no . .
C38 C41 2.758(8) no . .
C41 C44 3.234(8) no . .
C41 C49 3.216(8) no . .
C44 C47 2.861(8) no . .
C44 C57 3.156(10) no . .
C44 C61 3.319(8) no . .
C44 C65 3.493(7) no . .
C45 C48 2.747(10) no . .
C45 C52 3.073(9) no . .
C45 C57 3.210(9) no . .
C45 C60 3.358(7) no . .
C45 C61 3.544(8) no . .
C46 C49 2.756(9) no . .
C49 C60 3.411(8) no . .
C52 C55 2.843(11) no . .
C52 C61 3.157(8) no . .
C53 C56 2.749(8) no . .
C53 C60 3.082(10) no . .
C53 C61 3.155(9) no . .
C54 C57 2.758(9) no . .
C60 C63 2.865(8) no . .
C61 C64 2.740(9) no . .
C62 C65 2.760(9) no . .
F1 F1 2.783(5) no . 2_457
F1 F2 3.132(6) no . 2_457
F1 C16 3.153(7) no . 2_457
F1 C17 3.307(8) no . 2_457
F2 F1 3.132(6) no . 2_457
F2 F19 2.749(9) no . 2_557
F2 F29 2.856(10) no . 2_557
F2 C14 3.423(8) no . 2_457
F2 C55 3.418(9) no . 2_557
F3 F4 3.189(5) no . 2_557
F3 F20 3.493(7) no . 2_557
F3 F26 2.874(5) no . 2_567
F3 C34 3.398(8) no . 2_557
F4 F3 3.189(5) no . 2_557
F4 F4 2.794(6) no . 2_557
F4 F26 3.352(6) no . 2_567
F4 C18 3.316(8) no . 2_557
F4 C19 3.140(7) no . 2_557
F5 F18 3.455(8) no . 2_667
F5 C10 3.599(10) no . 1_655
F5 C11 3.521(11) no . 1_655
F6 F14 3.275(7) no . 2_666
F6 F16 3.031(8) no . 2_666
F6 F23 2.837(7) no . 1_655
F6 F25 3.328(6) no . 1_655
F6 C66 3.550(8) no . 1_655
F7 F16 3.303(8) no . 2_666
F8 F11 3.124(7) no . 1_655
F8 F13 3.475(9) no . 1_655
F8 F28 3.286(6) no . 2_666
F8 C6 3.488(8) no . 1_655
F8 C31 3.579(8) no . 2_556
F8 C32 3.325(8) no . 2_556
F9 C31 3.423(7) no . 2_556
F9 C38 3.561(8) no . 2_666
F9 C39 3.369(8) no . 2_666
F9 C40 3.276(7) no . 2_666
F9 C41 3.443(7) no . 2_666
F10 F11 3.529(8) no . 1_655
F10 F13 3.372(10) no . 1_655
F10 F14 3.359(6) no . 2_666
F10 F28 3.347(5) no . 2_666
F10 C49 3.463(7) no . 2_666
F10 C65 3.525(8) no . 2_666
F11 F8 3.124(7) no . 1_455
F11 F10 3.529(8) no . 1_455
F11 F28 3.175(8) no . 2_566
F11 C6 3.538(9) no . .
F12 C5 3.356(8) no . .
F12 C25 3.309(9) no . .
F12 C33 3.492(8) no . 2_556
F13 F8 3.475(9) no . 1_455
F13 F10 3.372(10) no . 1_455
F13 F14 3.333(9) no . 2_566
F13 C6 3.221(10) no . .
F13 C7 3.578(11) no . .
F13 C39 3.296(10) no . 1_455
F14 F6 3.275(7) no . 2_666
F14 F10 3.359(6) no . 2_666
F14 F13 3.333(9) no . 2_566
F14 F31 3.518(13) no . 2_566
F14 C39 3.557(8) no . 2_666
F14 C46 3.348(8) no . 2_566
F14 C47 3.348(7) no . 2_566
F15 F28 3.571(7) no . 2_566
F15 C62 3.301(9) no . 2_566
F15 C63 3.067(8) no . 2_566
F15 C64 3.231(8) no . 2_566
F16 F6 3.031(8) no . 2_666
F16 F7 3.303(8) no . 2_666
F16 C26 3.468(7) no . 2_556
F16 C30 3.394(7) no . 2_556
F16 C35 3.541(7) no . 2_556
F16 C39 3.414(7) no . 2_666
F16 C42 3.577(9) no . 2_666
F17 F23 3.412(5) no . 2_567
F17 F24 3.311(6) no . 2_567
F17 F25 3.007(7) no . 2_567
F17 C11 3.518(8) no . 2_567
F17 C23 3.561(7) no . .
F17 C66 3.498(8) no . 2_567
F18 F5 3.455(8) no . 2_667
F18 C11 3.572(10) no . 1_655
F18 C12 3.417(10) no . 1_655
F18 C13 3.380(11) no . 1_655
F18 C14 3.539(11) no . 1_655
F19 F2 2.749(9) no . 2_557
F19 F25 3.553(9) no . 2_567
F19 C14 3.544(10) no . 1_655
F19 C17 3.568(11) no . 2_557
F20 F3 3.493(7) no . 2_557
F21 C6 3.566(8) no . 1_655
F21 C7 3.531(8) no . 1_655
F22 C33 3.527(10) no . 2_556
F22 C34 3.577(11) no . .
F23 F6 2.837(7) no . 1_455
F23 F17 3.412(5) no . 2_567
F24 F17 3.311(6) no . 2_567
F24 F24 3.255(7) no . 2_567
F24 C11 3.527(9) no . 2_567
F24 C22 3.333(7) no . 2_567
F24 C23 3.148(7) no . 2_567
F25 F6 3.328(6) no . 1_455
F25 F17 3.007(7) no . 2_567
F25 F19 3.553(9) no . 2_567
F25 F29 3.110(10) no . 2_567
F26 F3 2.874(5) no . 2_567
F26 F4 3.352(6) no . 2_567
F26 C18 2.968(6) no . 2_567
F26 C19 3.236(7) no . 2_567
F26 C34 3.460(10) no . 1_565
F27 C13 3.453(10) no . 2_567
F27 C31 3.097(9) no . 1_665
F28 F8 3.286(6) no . 2_666
F28 F10 3.347(5) no . 2_666
F28 F11 3.175(8) no . 2_566
F28 F15 3.571(7) no . 2_566
F28 C34 3.464(9) no . 1_565
F29 F2 2.856(10) no . 2_557
F29 F25 3.110(10) no . 2_567
F29 C17 3.493(12) no . 2_557
F29 C23 3.438(11) no . .
F30 C9 3.441(14) no . 1_655
F30 C12 3.486(14) no . 1_655
F30 C13 3.152(15) no . 1_655
F30 C14 3.141(15) no . 1_655
F31 F14 3.518(13) no . 2_566
F31 C6 3.311(12) no . .
C5 F12 3.356(8) no . .
C6 F8 3.488(8) no . 1_455
C6 F11 3.538(9) no . .
C6 F13 3.221(10) no . .
C6 F21 3.566(8) no . 1_455
C6 F31 3.311(12) no . .
C7 F13 3.578(11) no . .
C7 F21 3.531(8) no . 1_455
C7 C57 3.575(9) no . 1_455
C8 C56 3.571(8) no . 1_455
C9 F30 3.441(14) no . 1_455
C10 F5 3.599(10) no . 1_455
C11 F5 3.521(11) no . 1_455
C11 F17 3.518(8) no . 2_567
C11 F18 3.572(10) no . 1_455
C11 F24 3.527(9) no . 2_567
C12 F18 3.417(10) no . 1_455
C12 F30 3.486(14) no . 1_455
C13 F18 3.380(11) no . 1_455
C13 F27 3.453(10) no . 2_567
C13 F30 3.152(15) no . 1_455
C14 F2 3.423(8) no . 2_457
C14 F18 3.539(11) no . 1_455
C14 F19 3.544(10) no . 1_455
C14 F30 3.141(15) no . 1_455
C16 F1 3.153(7) no . 2_457
C17 F1 3.307(8) no . 2_457
C17 F19 3.568(11) no . 2_557
C17 F29 3.493(12) no . 2_557
C18 F4 3.316(8) no . 2_557
C18 F26 2.968(6) no . 2_567
C19 F4 3.140(7) no . 2_557
C19 F26 3.236(7) no . 2_567
C22 F24 3.333(7) no . 2_567
C23 F17 3.561(7) no . .
C23 F24 3.148(7) no . 2_567
C23 F29 3.438(11) no . .
C25 F12 3.309(9) no . .
C26 F16 3.468(7) no . 2_556
C30 F16 3.394(7) no . 2_556
C31 F8 3.579(8) no . 2_556
C31 F9 3.423(7) no . 2_556
C31 F27 3.097(9) no . 1_445
C32 F8 3.325(8) no . 2_556
C33 F12 3.492(8) no . 2_556
C33 F22 3.527(10) no . 2_556
C34 F3 3.398(8) no . 2_557
C34 F22 3.577(11) no . .
C34 F26 3.460(10) no . 1_545
C34 F28 3.464(9) no . 1_545
C35 F16 3.541(7) no . 2_556
C38 F9 3.561(8) no . 2_666
C39 F9 3.369(8) no . 2_666
C39 F13 3.296(10) no . 1_655
C39 F14 3.557(8) no . 2_666
C39 F16 3.414(7) no . 2_666
C40 F9 3.276(7) no . 2_666
C41 F9 3.443(7) no . 2_666
C42 F16 3.577(9) no . 2_666
C46 F14 3.348(8) no . 2_566
C47 F14 3.348(7) no . 2_566
C49 F10 3.463(7) no . 2_666
C55 F2 3.418(9) no . 2_557
C56 C8 3.571(8) no . 1_655
C57 C7 3.575(9) no . 1_655
C62 F15 3.301(9) no . 2_566
C63 F15 3.067(8) no . 2_566
C64 F15 3.231(8) no . 2_566
C65 F10 3.525(8) no . 2_666
C66 F6 3.550(8) no . 1_455
C66 F17 3.498(8) no . 2_567
Ir1 H5 3.2178 no . .
Ir1 H25 2.9460 no . .
Ir1 H31A 3.2891 no . .
Ir1 H32A 3.3194 no . .
Ir1 H33A 3.3613 no . .
Ir1 H34A 3.3143 no . .
Ir1 H35C 3.4775 no . .
F1 H1 2.8801 no . .
F1 H14 3.1630 no . .
F1 H31A 3.3319 no . .
F1 H31B 3.0263 no . .
F1 H35B 3.4473 no . .
F4 H22 2.3556 no . .
F5 H37 2.5799 no . .
F6 H39 2.4264 no . .
F7 H37 3.0554 no . .
F7 H39 3.4080 no . .
F8 H39 3.4505 no . .
F8 H41 3.0344 no . .
F9 H41 2.6120 no . .
F10 H39 2.4341 no . .
F11 H47 2.4468 no . .
F12 H45 2.6149 no . .
F13 H45 3.1734 no . .
F13 H47 3.3019 no . .
F14 H47 3.5961 no . .
F14 H49 2.8397 no . .
F15 H47 2.4367 no . .
F16 H49 2.7207 no . .
F17 H53 2.5498 no . .
F18 H53 2.8380 no . .
F19 H55 2.5346 no . .
F20 H55 2.4331 no . .
F21 H57 2.7531 no . .
F22 H57 2.8194 no . .
F23 H61 2.4544 no . .
F24 H61 3.2590 no . .
F24 H63 3.2151 no . .
F25 H63 2.5174 no . .
F26 H63 2.4280 no . .
F27 H65 2.6611 no . .
F28 H63 3.5637 no . .
F28 H65 2.9207 no . .
F29 H55 2.4619 no . .
F30 H53 3.1682 no . .
F30 H55 3.1370 no . .
F31 H45 2.7947 no . .
N1 H22 3.2343 no . .
N1 H24 3.2550 no . .
N1 H34A 2.8455 no . .
C1 H14 2.8564 no . .
C1 H31A 3.2505 no . .
C2 H8 2.7258 no . .
C2 H10 2.6417 no . .
C2 H14 2.6650 no . .
C3 H1 2.5967 no . .
C3 H5 3.2852 no . .
C3 H7 3.2799 no . .
C3 H10 2.7130 no . .
C4 H6 3.2789 no . .
C4 H8 3.3516 no . .
C4 H25 2.9903 no . .
C4 H32A 2.9460 no . .
C5 H7 3.2783 no . .
C5 H25 3.3383 no . .
C5 H32A 2.4975 no . .
C5 H33B 3.3860 no . .
C6 H8 3.2622 no . .
C6 H32A 3.5056 no . .
C7 H5 3.2796 no . .
C8 H6 3.2482 no . .
C8 H10 2.7095 no . .
C9 H1 3.4118 no . .
C9 H8 2.8471 no . .
C9 H11 3.2718 no . .
C9 H13 3.2663 no . .
C10 H8 2.7727 no . .
C10 H12 3.2527 no . .
C10 H14 3.2795 no . .
C11 H13 3.2528 no . .
C12 H10 3.2530 no . .
C12 H14 3.2650 no . .
C13 H11 3.2541 no . .
C14 H10 3.2784 no . .
C14 H12 3.2631 no . .
C15 H14 2.6868 no . .
C15 H35B 3.4333 no . .
C15 H35C 3.0641 no . .
C16 H1 2.8570 no . .
C16 H14 2.8868 no . .
C16 H31B 3.4980 no . .
C16 H35B 3.1523 no . .
C16 H35C 3.2136 no . .
C17 H35B 3.4518 no . .
C17 H35C 3.3289 no . .
C18 H35C 3.2240 no . .
C19 H22 2.7786 no . .
C19 H35C 3.0344 no . .
C20 H1 3.2175 no . .
C20 H14 3.3928 no . .
C20 H22 2.6374 no . .
C20 H35C 2.9551 no . .
C21 H1 3.5964 no . .
C21 H23 3.2657 no . .
C21 H25 3.1837 no . .
C21 H34A 3.2792 no . .
C22 H10 3.5839 no . .
C22 H24 3.2540 no . .
C23 H25 3.2267 no . .
C24 H22 3.2484 no . .
C25 H23 3.2370 no . .
C25 H33A 3.3289 no . .
C25 H34A 3.2433 no . .
C25 H34B 3.5533 no . .
C26 H32A 3.2508 no . .
C26 H32B 2.6699 no . .
C26 H32C 3.1868 no . .
C26 H35A 3.2142 no . .
C26 H35B 2.6998 no . .
C26 H35C 3.2864 no . .
C27 H5 3.1291 no . .
C27 H31A 2.8710 no . .
C27 H31B 3.3830 no . .
C27 H31C 2.8737 no . .
C27 H33A 3.2750 no . .
C27 H33B 2.6991 no . .
C27 H33C 3.2004 no . .
C28 H5 3.2167 no . .
C28 H25 3.4304 no . .
C28 H32A 2.8824 no . .
C28 H32B 3.3915 no . .
C28 H32C 2.8794 no . .
C28 H34A 3.2118 no . .
C28 H34B 2.6498 no . .
C28 H34C 3.2072 no . .
C29 H33A 2.8893 no . .
C29 H33B 3.4013 no . .
C29 H33C 2.8836 no . .
C29 H35A 2.8624 no . .
C29 H35B 3.3662 no . .
C29 H35C 2.8610 no . .
C30 H31A 3.2588 no . .
C30 H31B 2.6777 no . .
C30 H31C 3.2032 no . .
C30 H34A 2.8441 no . .
C30 H34B 3.3511 no . .
C30 H34C 2.8479 no . .
C31 H1 2.8014 no . .
C31 H32B 2.7622 no . .
C31 H35B 2.7714 no . .
C32 H5 2.8394 no . .
C32 H31A 3.1758 no . .
C32 H31C 3.1530 no . .
C32 H33B 2.7964 no . .
C33 H5 3.0405 no . .
C33 H25 3.3296 no . .
C33 H32A 3.1892 no . .
C33 H32C 3.1850 no . .
C33 H34B 2.7241 no . .
C34 H33A 3.1184 no . .
C34 H33C 3.1724 no . .
C34 H35A 3.1889 no . .
C34 H35C 3.1206 no . .
C35 H31B 2.7621 no . .
C35 H34A 3.1793 no . .
C35 H34C 3.1206 no . .
C36 H49 2.9077 no . .
C36 H53 3.5285 no . .
C36 H57 3.3838 no . .
C36 H65 2.6509 no . .
C37 H39 3.2863 no . .
C37 H41 3.2441 no . .
C37 H53 3.2946 no . .
C37 H65 2.7759 no . .
C39 H37 3.2708 no . .
C39 H41 3.2806 no . .
C41 H37 3.2407 no . .
C41 H39 3.2979 no . .
C41 H49 2.7011 no . .
C41 H65 3.4973 no . .
C42 H37 2.6193 no . .
C42 H39 2.6711 no . .
C43 H39 2.6668 no . .
C43 H41 2.6338 no . .
C44 H41 2.8865 no . .
C44 H57 2.8390 no . .
C44 H61 3.2907 no . .
C45 H47 3.2790 no . .
C45 H49 3.2254 no . .
C45 H57 2.8992 no . .
C45 H61 3.1814 no . .
C47 H45 3.2625 no . .
C47 H49 3.2753 no . .
C49 H41 2.6306 no . .
C49 H45 3.2238 no . .
C49 H47 3.2915 no . .
C50 H45 2.6167 no . .
C50 H47 2.6835 no . .
C51 H47 2.6733 no . .
C51 H49 2.6240 no . .
C52 H37 3.0294 no . .
C52 H45 2.6828 no . .
C52 H61 2.8493 no . .
C53 H37 2.9701 no . .
C53 H55 3.2553 no . .
C53 H57 3.2295 no . .
C53 H61 2.8236 no . .
C55 H53 3.2398 no . .
C55 H57 3.2699 no . .
C57 H45 2.7813 no . .
C57 H53 3.2269 no . .
C57 H55 3.2803 no . .
C58 H53 2.5883 no . .
C58 H55 2.6889 no . .
C59 H55 2.6739 no . .
C59 H57 2.6426 no . .
C60 H37 2.7935 no . .
C60 H45 3.4000 no . .
C60 H49 3.4749 no . .
C60 H53 2.6999 no . .
C61 H45 3.3242 no . .
C61 H53 2.6874 no . .
C61 H63 3.2769 no . .
C61 H65 3.2353 no . .
C63 H61 3.2602 no . .
C63 H65 3.2823 no . .
C65 H37 2.9177 no . .
C65 H61 3.2302 no . .
C65 H63 3.2984 no . .
C66 H61 2.6269 no . .
C66 H63 2.6670 no . .
C67 H63 2.6826 no . .
C67 H65 2.6263 no . .
B1 H37 2.7000 no . .
B1 H41 2.8891 no . .
B1 H45 2.7358 no . .
B1 H49 2.8227 no . .
B1 H53 2.8023 no . .
B1 H57 2.7717 no . .
B1 H61 2.7883 no . .
B1 H65 2.8008 no . .
H1 H31A 2.3621 no . .
H1 H31B 3.0190 no . .
H5 H6 2.3041 no . .
H5 H25 3.3950 no . .
H5 H32A 1.9802 no . .
H5 H32B 3.4901 no . .
H5 H32C 3.3615 no . .
H5 H33A 3.0429 no . .
H5 H33B 2.5201 no . .
H6 H7 2.3421 no . .
H7 H8 2.3235 no . .
H8 H10 2.5317 no . .
H10 H11 2.3372 no . .
H11 H12 2.3181 no . .
H12 H13 2.3363 no . .
H13 H14 2.3406 no . .
H22 H23 2.3368 no . .
H23 H24 2.3528 no . .
H24 H25 2.3263 no . .
H25 H33A 2.5426 no . .
H25 H34A 3.4725 no . .
H25 H34B 3.3576 no . .
H31A H32B 2.5969 no . .
H31A H35B 3.4641 no . .
H31B H35A 3.3709 no . .
H31B H35B 2.0903 no . .
H31B H35C 3.4375 no . .
H31C H32B 2.6091 no . .
H31C H32C 3.5492 no . .
H31C H35B 3.3563 no . .
H32A H33B 2.6016 no . .
H32C H33B 2.6707 no . .
H32C H33C 3.5475 no . .
H33A H34B 2.5049 no . .
H33C H34B 2.6277 no . .
H33C H34C 3.5767 no . .
H34A H35A 3.3335 no . .
H34A H35C 2.8209 no . .
H34C H35A 2.8303 no . .
H34C H35C 3.1543 no . .
H37 H53 2.6069 no . .
H37 H65 2.7694 no . .
H41 H49 2.1859 no . .
H41 H57 3.5315 no . .
H45 H57 2.6943 no . .
H45 H61 2.7391 no . .
H49 H65 3.2583 no . .
H53 H61 2.5698 no . .
F1 H14 2.7784 no . 2_457
F2 H14 2.7027 no . 2_457
F2 H55 2.5137 no . 2_557
F3 H34A 2.5812 no . 2_557
F3 H34C 3.4705 no . 2_557
F3 H55 3.1293 no . 2_557
F4 H35C 2.9064 no . 2_557
F4 H63 3.0769 no . 2_567
F5 H8 3.4401 no . 1_655
F5 H10 3.2370 no . 1_655
F5 H11 3.0970 no . 1_655
F7 H13 3.1892 no . 2_567
F7 H31B 2.9891 no . 1_665
F7 H31C 3.4127 no . 1_665
F7 H35B 3.1394 no . 1_665
F8 H6 2.6698 no . 1_655
F8 H7 3.5128 no . 1_655
F8 H31A 3.4087 no . 2_556
F8 H31C 2.8962 no . 2_556
F8 H32B 2.4500 no . 2_556
F8 H32C 3.4129 no . 2_556
F9 H31C 2.4534 no . 2_556
F9 H65 2.9611 no . 2_666
F10 H47 3.4264 no . 1_655
F10 H49 2.6170 no . 2_666
F10 H65 2.8060 no . 2_666
F11 H5 3.5985 no . .
F11 H6 3.0618 no . .
F11 H33C 3.1507 no . 2_556
F11 H34B 3.4164 no . 2_556
F12 H5 3.1636 no . .
F12 H24 3.4173 no . .
F12 H25 2.4760 no . .
F12 H33A 2.9580 no . .
F12 H33C 2.6426 no . 2_556
F13 H6 3.1440 no . .
F13 H39 2.7712 no . 1_455
F14 H39 2.6216 no . 2_666
F15 H34C 3.1969 no . 2_556
F15 H35A 2.8363 no . 2_556
F15 H63 3.3451 no . 2_566
F16 H31C 3.3578 no . 2_556
F16 H35A 3.0709 no . 2_556
F16 H39 2.8099 no . 2_666
F17 H11 2.6482 no . 2_567
F17 H23 2.6921 no . .
F18 H8 3.4254 no . 1_655
F18 H11 3.2566 no . 2_567
F18 H12 3.5533 no . 2_567
F19 H14 3.4728 no . 1_655
F20 H34B 3.1706 no . .
F21 H5 3.0894 no . 2_556
F21 H32A 3.0194 no . 2_556
F21 H32C 3.3910 no . 2_556
F21 H33B 3.2265 no . 2_556
F22 H33A 3.1397 no . .
F22 H33B 2.7233 no . 2_556
F22 H34B 2.6709 no . .
F23 H11 3.2967 no . .
F24 H11 3.2093 no . 2_567
F24 H22 2.9092 no . 2_567
F24 H23 2.5333 no . 2_567
F25 H22 2.9438 no . 2_567
F25 H23 3.1908 no . 2_567
F25 H35A 2.9566 no . 1_565
F25 H35B 3.5872 no . 1_565
F26 H34A 3.3646 no . 1_565
F26 H34C 2.7491 no . 1_565
F27 H13 2.7086 no . 2_567
F27 H31A 2.7619 no . 1_665
F27 H31B 3.0045 no . 1_665
F27 H31C 3.0006 no . 1_665
F28 H34B 3.4784 no . 1_565
F28 H34C 2.6504 no . 1_565
F28 H47 2.7375 no . 2_566
F29 H23 2.9805 no . .
F30 H8 3.4206 no . 1_655
F30 H13 3.4646 no . 1_655
F30 H14 3.4669 no . 1_655
F31 H6 3.4025 no . .
F31 H25 3.3954 no . .
F31 H39 3.0820 no . 1_455
C6 H32B 3.5395 no . 2_456
C12 H37 3.4666 no . 2_567
C12 H53 3.3777 no . 2_567
C17 H55 3.5609 no . 2_557
C22 H63 3.5713 no . 2_567
C24 H45 3.3238 no . .
C32 H6 3.2340 no . 2_456
C32 H41 3.2693 no . 2_556
C32 H57 3.3195 no . 2_556
C33 H57 3.5296 no . 2_556
C34 H47 3.5860 no . 2_556
C36 H7 2.8148 no . 1_655
C37 H7 2.9197 no . 1_655
C37 H12 3.5721 no . 2_567
C38 H7 3.0158 no . 1_655
C39 H7 2.9983 no . 1_655
C40 H7 2.8573 no . 1_655
C41 H7 2.7545 no . 1_655
C41 H32C 3.1593 no . 2_556
C43 H31C 3.2551 no . 2_556
C43 H32B 3.4429 no . 2_556
C43 H65 3.4363 no . 2_666
C45 H24 3.4030 no . .
C45 H33C 3.1545 no . 2_556
C46 H33C 2.7490 no . 2_556
C47 H33C 3.1653 no . 2_556
C47 H34C 3.5549 no . 2_556
C50 H33C 2.9670 no . 2_556
C51 H35A 3.5677 no . 2_556
C51 H39 3.3141 no . 2_666
C52 H7 3.3786 no . 1_655
C52 H24 3.1904 no . .
C53 H8 3.3641 no . 1_655
C53 H12 3.4340 no . 2_567
C53 H23 3.5707 no . .
C53 H24 3.2465 no . .
C54 H8 3.1837 no . 1_655
C54 H23 3.1889 no . .
C54 H24 3.3224 no . .
C55 H8 3.2285 no . 1_655
C55 H24 3.3325 no . .
C56 H8 3.4520 no . 1_655
C56 H24 3.2463 no . .
C57 H7 3.1975 no . 1_655
C57 H24 3.1717 no . .
C57 H32C 3.2898 no . 2_556
C58 H23 3.1812 no . .
C59 H33B 3.5082 no . 2_556
C59 H34B 3.5051 no . .
C60 H12 3.3043 no . 2_567
C61 H12 3.3832 no . 2_567
C62 H12 3.4864 no . 2_567
C63 H12 3.5422 no . 2_567
C63 H22 3.3176 no . 2_567
C63 H35A 3.4765 no . 1_565
C64 H12 3.4646 no . 2_567
C64 H13 3.4427 no . 2_567
C65 H12 3.3286 no . 2_567
C66 H22 3.3396 no . 2_567
C66 H23 3.4401 no . 2_567
C67 H13 3.4276 no . 2_567
C67 H34C 3.1676 no . 1_565
H5 F11 3.5985 no . .
H5 F12 3.1636 no . .
H5 F21 3.0894 no . 2_556
H6 F8 2.6698 no . 1_455
H6 F11 3.0618 no . .
H6 F13 3.1440 no . .
H6 F31 3.4025 no . .
H6 C32 3.2340 no . 2_456
H6 H32A 3.1534 no . 2_456
H6 H32B 2.7676 no . 2_456
H6 H32C 3.2562 no . 2_456
H7 F8 3.5128 no . 1_455
H7 C36 2.8148 no . 1_455
H7 C37 2.9197 no . 1_455
H7 C38 3.0158 no . 1_455
H7 C39 2.9983 no . 1_455
H7 C40 2.8573 no . 1_455
H7 C41 2.7545 no . 1_455
H7 C52 3.3786 no . 1_455
H7 C57 3.1975 no . 1_455
H7 H32C 3.2557 no . 2_456
H7 H37 3.4935 no . 1_455
H7 H39 3.5920 no . 1_455
H7 H41 3.2561 no . 1_455
H7 H57 3.2443 no . 1_455
H8 F5 3.4401 no . 1_455
H8 F18 3.4254 no . 1_455
H8 F30 3.4206 no . 1_455
H8 C53 3.3641 no . 1_455
H8 C54 3.1837 no . 1_455
H8 C55 3.2285 no . 1_455
H8 C56 3.4520 no . 1_455
H10 F5 3.2370 no . 1_455
H11 F5 3.0970 no . 1_455
H11 F17 2.6482 no . 2_567
H11 F18 3.2566 no . 2_567
H11 F23 3.2967 no . .
H11 F24 3.2093 no . 2_567
H11 H53 3.4311 no . 2_567
H12 F18 3.5533 no . 2_567
H12 C37 3.5721 no . 2_567
H12 C53 3.4340 no . 2_567
H12 C60 3.3043 no . 2_567
H12 C61 3.3832 no . 2_567
H12 C62 3.4864 no . 2_567
H12 C63 3.5422 no . 2_567
H12 C64 3.4646 no . 2_567
H12 C65 3.3286 no . 2_567
H12 H37 2.6379 no . 2_567
H12 H53 2.5184 no . 2_567
H13 F7 3.1892 no . 2_567
H13 F27 2.7086 no . 2_567
H13 F30 3.4646 no . 1_455
H13 C64 3.4427 no . 2_567
H13 C67 3.4276 no . 2_567
H13 H31B 3.5085 no . 2_457
H13 H37 3.5236 no . 2_567
H14 F1 2.7784 no . 2_457
H14 F2 2.7027 no . 2_457
H14 F19 3.4728 no . 1_455
H14 F30 3.4669 no . 1_455
H22 F24 2.9092 no . 2_567
H22 F25 2.9438 no . 2_567
H22 C63 3.3176 no . 2_567
H22 C66 3.3396 no . 2_567
H22 H63 2.6310 no . 2_567
H23 F17 2.6921 no . .
H23 F24 2.5333 no . 2_567
H23 F25 3.1908 no . 2_567
H23 F29 2.9805 no . .
H23 C53 3.5707 no . .
H23 C54 3.1889 no . .
H23 C58 3.1812 no . .
H23 C66 3.4401 no . 2_567
H23 H61 3.5657 no . .
H24 F12 3.4173 no . .
H24 C45 3.4030 no . .
H24 C52 3.1904 no . .
H24 C53 3.2465 no . .
H24 C54 3.3224 no . .
H24 C55 3.3325 no . .
H24 C56 3.2463 no . .
H24 C57 3.1717 no . .
H24 H45 2.4538 no . .
H24 H61 2.9748 no . .
H25 F12 2.4760 no . .
H25 F31 3.3954 no . .
H25 H45 3.5420 no . .
H31A F8 3.4087 no . 2_556
H31A F27 2.7619 no . 1_445
H31B F7 2.9891 no . 1_445
H31B F27 3.0045 no . 1_445
H31B H13 3.5085 no . 2_457
H31C F7 3.4127 no . 1_445
H31C F8 2.8962 no . 2_556
H31C F9 2.4534 no . 2_556
H31C F16 3.3578 no . 2_556
H31C F27 3.0006 no . 1_445
H31C C43 3.2551 no . 2_556
H31C H41 3.5005 no . 2_556
H32A F21 3.0194 no . 2_556
H32A H6 3.1534 no . 2_456
H32A H57 3.4218 no . 2_556
H32B F8 2.4500 no . 2_556
H32B C6 3.5395 no . 2_456
H32B C43 3.4429 no . 2_556
H32B H6 2.7676 no . 2_456
H32B H41 3.1720 no . 2_556
H32C F8 3.4129 no . 2_556
H32C F21 3.3910 no . 2_556
H32C C41 3.1593 no . 2_556
H32C C57 3.2898 no . 2_556
H32C H6 3.2562 no . 2_456
H32C H7 3.2557 no . 2_456
H32C H41 2.6123 no . 2_556
H32C H57 2.4537 no . 2_556
H33A F12 2.9580 no . .
H33A F22 3.1397 no . .
H33A H33A 3.4738 no . 2_556
H33B F21 3.2265 no . 2_556
H33B F22 2.7233 no . 2_556
H33B C59 3.5082 no . 2_556
H33B H57 2.8141 no . 2_556
H33C F11 3.1507 no . 2_556
H33C F12 2.6426 no . 2_556
H33C C45 3.1545 no . 2_556
H33C C46 2.7490 no . 2_556
H33C C47 3.1653 no . 2_556
H33C C50 2.9670 no . 2_556
H33C H45 3.4069 no . 2_556
H33C H47 3.4505 no . 2_556
H33C H57 3.4471 no . 2_556
H34A F3 2.5812 no . 2_557
H34A F26 3.3646 no . 1_545
H34B F11 3.4164 no . 2_556
H34B F20 3.1706 no . .
H34B F22 2.6709 no . .
H34B F28 3.4784 no . 1_545
H34B C59 3.5051 no . .
H34B H47 3.5412 no . 2_556
H34C F3 3.4705 no . 2_557
H34C F15 3.1969 no . 2_556
H34C F26 2.7491 no . 1_545
H34C F28 2.6504 no . 1_545
H34C C47 3.5549 no . 2_556
H34C C67 3.1676 no . 1_545
H34C H47 2.9821 no . 2_556
H34C H63 3.5373 no . 1_545
H35A F15 2.8363 no . 2_556
H35A F16 3.0709 no . 2_556
H35A F25 2.9566 no . 1_545
H35A C51 3.5677 no . 2_556
H35A C63 3.4765 no . 1_545
H35A H63 2.9488 no . 1_545
H35B F7 3.1394 no . 1_445
H35B F25 3.5872 no . 1_545
H35C F4 2.9064 no . 2_557
H37 C12 3.4666 no . 2_567
H37 H7 3.4935 no . 1_655
H37 H12 2.6379 no . 2_567
H37 H13 3.5236 no . 2_567
H39 F13 2.7712 no . 1_655
H39 F14 2.6216 no . 2_666
H39 F16 2.8099 no . 2_666
H39 F31 3.0820 no . 1_655
H39 C51 3.3141 no . 2_666
H39 H7 3.5920 no . 1_655
H39 H49 3.4142 no . 2_666
H41 C32 3.2693 no . 2_556
H41 H7 3.2561 no . 1_655
H41 H31C 3.5005 no . 2_556
H41 H32B 3.1720 no . 2_556
H41 H32C 2.6123 no . 2_556
H45 C24 3.3238 no . .
H45 H24 2.4538 no . .
H45 H25 3.5420 no . .
H45 H33C 3.4069 no . 2_556
H47 F10 3.4264 no . 1_455
H47 F28 2.7375 no . 2_566
H47 C34 3.5860 no . 2_556
H47 H33C 3.4505 no . 2_556
H47 H34B 3.5412 no . 2_556
H47 H34C 2.9821 no . 2_556
H49 F10 2.6170 no . 2_666
H49 H39 3.4142 no . 2_666
H53 C12 3.3777 no . 2_567
H53 H11 3.4311 no . 2_567
H53 H12 2.5184 no . 2_567
H55 F2 2.5137 no . 2_557
H55 F3 3.1293 no . 2_557
H55 C17 3.5609 no . 2_557
H57 C32 3.3195 no . 2_556
H57 C33 3.5296 no . 2_556
H57 H7 3.2443 no . 1_655
H57 H32A 3.4218 no . 2_556
H57 H32C 2.4537 no . 2_556
H57 H33B 2.8141 no . 2_556
H57 H33C 3.4471 no . 2_556
H61 H23 3.5657 no . .
H61 H24 2.9748 no . .
H63 F4 3.0769 no . 2_567
H63 F15 3.3451 no . 2_566
H63 C22 3.5713 no . 2_567
H63 H22 2.6310 no . 2_567
H63 H34C 3.5373 no . 1_565
H63 H35A 2.9488 no . 1_565
H65 F9 2.9611 no . 2_666
H65 F10 2.8060 no . 2_666
H65 C43 3.4363 no . 2_666

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        2a
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1052467'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C35 H28 F4 Ir N'
_chemical_formula_moiety         'C35 H28 F4 Ir N'
_chemical_formula_weight         730.83
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.070(3)
_cell_length_b                   15.505(3)
_cell_length_c                   11.9747(18)
_cell_angle_alpha                90.0000
_cell_angle_beta                 104.628(2)
_cell_angle_gamma                90.0000
_cell_volume                     2707.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8821
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      31.24
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1432.00
_exptl_absorpt_coefficient_mu    5.000
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.471
_exptl_absorpt_correction_T_max  0.779

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            22004
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6202
_reflns_number_gt                5535
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0669
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6202
_refine_ls_number_parameters     370
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0233P)²+2.8432P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.860
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.788537(10) 0.426878(9) 0.161278(12) 0.01174(5) Uani 1.0 4 d . . .
F1 F 0.86070(17) 0.59820(15) 0.4731(2) 0.0211(6) Uani 1.0 4 d . . .
F2 F 0.90853(17) 0.76247(15) 0.4454(2) 0.0246(6) Uani 1.0 4 d . . .
F3 F 0.84879(17) 0.84245(15) 0.2384(3) 0.0261(6) Uani 1.0 4 d . . .
F4 F 0.74590(17) 0.75763(15) 0.0574(2) 0.0235(6) Uani 1.0 4 d . . .
N1 N 0.6838(3) 0.5011(2) 0.0587(3) 0.0149(7) Uani 1.0 4 d . . .
C1 C 0.7524(3) 0.4976(3) 0.2858(4) 0.0134(8) Uani 1.0 4 d . . .
C2 C 0.7019(3) 0.4619(3) 0.3518(3) 0.0129(8) Uani 1.0 4 d . . .
C3 C 0.6729(3) 0.3739(3) 0.3161(4) 0.0146(8) Uani 1.0 4 d . . .
C4 C 0.7001(3) 0.3460(3) 0.2164(4) 0.0132(8) Uani 1.0 4 d . . .
C5 C 0.6665(3) 0.2664(3) 0.1694(4) 0.0153(9) Uani 1.0 4 d . . .
C6 C 0.6095(3) 0.2160(3) 0.2180(4) 0.0177(9) Uani 1.0 4 d . . .
C7 C 0.5834(3) 0.2442(3) 0.3143(4) 0.0187(9) Uani 1.0 4 d . . .
C8 C 0.6146(3) 0.3233(3) 0.3634(4) 0.0165(9) Uani 1.0 4 d . . .
C9 C 0.6687(3) 0.5073(3) 0.4424(4) 0.0150(8) Uani 1.0 4 d . . .
C10 C 0.6944(3) 0.4786(3) 0.5570(4) 0.0198(9) Uani 1.0 4 d . . .
C11 C 0.6620(3) 0.5199(3) 0.6423(4) 0.0240(10) Uani 1.0 4 d . . .
C12 C 0.6033(3) 0.5893(3) 0.6149(4) 0.0208(10) Uani 1.0 4 d . . .
C13 C 0.5771(3) 0.6182(3) 0.5021(4) 0.0187(9) Uani 1.0 4 d . . .
C14 C 0.6095(3) 0.5777(3) 0.4172(4) 0.0159(8) Uani 1.0 4 d . . .
C15 C 0.7726(3) 0.5903(3) 0.2790(4) 0.0136(8) Uani 1.0 4 d . . .
C16 C 0.8276(3) 0.6359(3) 0.3696(4) 0.0158(9) Uani 1.0 4 d . . .
C17 C 0.8529(3) 0.7203(3) 0.3564(4) 0.0190(9) Uani 1.0 4 d . . .
C18 C 0.8235(3) 0.7609(3) 0.2525(4) 0.0172(9) Uani 1.0 4 d . . .
C19 C 0.7709(3) 0.7167(3) 0.1604(3) 0.0119(8) Uani 1.0 4 d . . .
C20 C 0.7399(3) 0.6322(3) 0.1704(4) 0.0160(9) Uani 1.0 4 d . . .
C21 C 0.6754(3) 0.5879(3) 0.0731(4) 0.0156(9) Uani 1.0 4 d . . .
C22 C 0.6060(3) 0.6342(3) -0.0019(4) 0.0187(9) Uani 1.0 4 d . . .
C23 C 0.5461(3) 0.5947(3) -0.0942(4) 0.0205(10) Uani 1.0 4 d . . .
C24 C 0.5571(3) 0.5070(3) -0.1100(4) 0.0201(9) Uani 1.0 4 d . . .
C25 C 0.6246(3) 0.4628(3) -0.0324(4) 0.0189(9) Uani 1.0 4 d . . .
C26 C 0.9390(3) 0.4549(3) 0.2039(4) 0.0158(9) Uani 1.0 4 d . . .
C27 C 0.9209(3) 0.3646(3) 0.2225(4) 0.0149(8) Uani 1.0 4 d . . .
C28 C 0.8796(3) 0.3271(3) 0.1107(4) 0.0145(8) Uani 1.0 4 d . . .
C29 C 0.8654(3) 0.3937(3) 0.0266(4) 0.0161(9) Uani 1.0 4 d . . .
C30 C 0.9018(3) 0.4739(3) 0.0852(4) 0.0173(9) Uani 1.0 4 d . . .
C31 C 0.9911(3) 0.5148(3) 0.2957(4) 0.0248(10) Uani 1.0 4 d . . .
C32 C 0.9552(3) 0.3159(3) 0.3328(4) 0.0223(10) Uani 1.0 4 d . . .
C33 C 0.8629(3) 0.2326(3) 0.0895(4) 0.0208(9) Uani 1.0 4 d . . .
C34 C 0.8261(3) 0.3868(3) -0.1005(4) 0.0221(10) Uani 1.0 4 d . . .
C35 C 0.9024(3) 0.5591(3) 0.0271(4) 0.0249(10) Uani 1.0 4 d . . .
H5 H 0.6829 0.2462 0.1025 0.0184 Uiso 1.0 4 calc R . .
H6 H 0.5884 0.1618 0.1846 0.0213 Uiso 1.0 4 calc R . .
H7 H 0.5443 0.2097 0.3469 0.0224 Uiso 1.0 4 calc R . .
H8 H 0.5963 0.3431 0.4293 0.0199 Uiso 1.0 4 calc R . .
H10 H 0.7342 0.4304 0.5768 0.0238 Uiso 1.0 4 calc R . .
H11 H 0.6805 0.5001 0.7198 0.0288 Uiso 1.0 4 calc R . .
H12 H 0.5810 0.6170 0.6732 0.0249 Uiso 1.0 4 calc R . .
H13 H 0.5366 0.6660 0.4828 0.0225 Uiso 1.0 4 calc R . .
H14 H 0.5911 0.5984 0.3401 0.0190 Uiso 1.0 4 calc R . .
H22 H 0.5998 0.6941 0.0107 0.0224 Uiso 1.0 4 calc R . .
H23 H 0.4990 0.6265 -0.1452 0.0247 Uiso 1.0 4 calc R . .
H24 H 0.5183 0.4779 -0.1737 0.0242 Uiso 1.0 4 calc R . .
H25 H 0.6302 0.4025 -0.0430 0.0226 Uiso 1.0 4 calc R . .
H31A H 0.9694 0.5079 0.3657 0.0298 Uiso 1.0 4 calc R . .
H31B H 0.9812 0.5745 0.2685 0.0298 Uiso 1.0 4 calc R . .
H31C H 1.0567 0.5012 0.3129 0.0298 Uiso 1.0 4 calc R . .
H32A H 0.9131 0.2683 0.3362 0.0268 Uiso 1.0 4 calc R . .
H32B H 0.9586 0.3548 0.3983 0.0268 Uiso 1.0 4 calc R . .
H32C H 1.0163 0.2927 0.3363 0.0268 Uiso 1.0 4 calc R . .
H33A H 0.8172 0.2241 0.0160 0.0250 Uiso 1.0 4 calc R . .
H33B H 0.8402 0.2076 0.1522 0.0250 Uiso 1.0 4 calc R . .
H33C H 0.9204 0.2042 0.0864 0.0250 Uiso 1.0 4 calc R . .
H34A H 0.7918 0.4394 -0.1289 0.0265 Uiso 1.0 4 calc R . .
H34B H 0.7848 0.3370 -0.1172 0.0265 Uiso 1.0 4 calc R . .
H34C H 0.8759 0.3794 -0.1388 0.0265 Uiso 1.0 4 calc R . .
H35A H 0.8405 0.5723 -0.0194 0.0298 Uiso 1.0 4 calc R . .
H35B H 0.9447 0.5568 -0.0229 0.0298 Uiso 1.0 4 calc R . .
H35C H 0.9223 0.6041 0.0856 0.0298 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 N1 2.085(3) yes . .
Ir1 C1 2.033(5) yes . .
Ir1 C4 2.056(4) yes . .
Ir1 C26 2.238(4) yes . .
Ir1 C27 2.170(4) yes . .
Ir1 C28 2.250(5) yes . .
Ir1 C29 2.269(5) yes . .
Ir1 C30 2.250(5) yes . .
F1 C16 1.347(5) yes . .
F2 C17 1.348(5) yes . .
F3 C18 1.343(5) yes . .
F4 C19 1.353(5) yes . .
N1 C21 1.367(5) yes . .
N1 C25 1.359(5) yes . .
C1 C2 1.346(6) yes . .
C1 C15 1.476(6) yes . .
C2 C3 1.462(6) yes . .
C2 C9 1.482(6) yes . .
C3 C4 1.424(6) yes . .
C3 C8 1.400(7) yes . .
C4 C5 1.397(6) yes . .
C5 C6 1.393(7) yes . .
C6 C7 1.380(7) yes . .
C7 C8 1.389(6) yes . .
C9 C10 1.402(6) yes . .
C9 C14 1.394(6) yes . .
C10 C11 1.393(7) yes . .
C11 C12 1.379(7) yes . .
C12 C13 1.383(6) yes . .
C13 C14 1.386(7) yes . .
C15 C16 1.382(5) yes . .
C15 C20 1.425(6) yes . .
C16 C17 1.383(6) yes . .
C17 C18 1.365(6) yes . .
C18 C19 1.369(5) yes . .
C19 C20 1.406(6) yes . .
C20 C21 1.485(6) yes . .
C21 C22 1.392(6) yes . .
C22 C23 1.381(6) yes . .
C23 C24 1.389(7) yes . .
C24 C25 1.375(6) yes . .
C26 C27 1.455(6) yes . .
C26 C30 1.421(6) yes . .
C26 C31 1.501(6) yes . .
C27 C28 1.447(6) yes . .
C27 C32 1.496(6) yes . .
C28 C29 1.421(6) yes . .
C28 C33 1.497(6) yes . .
C29 C30 1.464(6) yes . .
C29 C34 1.491(6) yes . .
C30 C35 1.494(6) yes . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Ir1 C1 80.29(14) yes . . .
N1 Ir1 C4 94.04(14) yes . . .
N1 Ir1 C26 126.87(15) yes . . .
N1 Ir1 C27 159.92(16) yes . . .
N1 Ir1 C28 130.05(14) yes . . .
N1 Ir1 C29 98.77(14) yes . . .
N1 Ir1 C30 96.97(15) yes . . .
C1 Ir1 C4 77.17(16) yes . . .
C1 Ir1 C26 99.91(15) yes . . .
C1 Ir1 C27 112.71(15) yes . . .
C1 Ir1 C28 149.63(14) yes . . .
C1 Ir1 C29 157.35(16) yes . . .
C1 Ir1 C30 119.59(16) yes . . .
C4 Ir1 C26 138.32(14) yes . . .
C4 Ir1 C27 103.58(15) yes . . .
C4 Ir1 C28 98.94(16) yes . . .
C4 Ir1 C29 125.33(16) yes . . .
C4 Ir1 C30 161.28(16) yes . . .
C26 Ir1 C27 38.51(15) yes . . .
C26 Ir1 C28 62.81(15) yes . . .
C26 Ir1 C29 62.37(15) yes . . .
C26 Ir1 C30 36.91(15) yes . . .
C27 Ir1 C28 38.18(14) yes . . .
C27 Ir1 C29 63.18(15) yes . . .
C27 Ir1 C30 63.54(15) yes . . .
C28 Ir1 C29 36.65(15) yes . . .
C28 Ir1 C30 62.43(15) yes . . .
C29 Ir1 C30 37.81(15) yes . . .
Ir1 N1 C21 123.4(3) yes . . .
Ir1 N1 C25 118.5(3) yes . . .
C21 N1 C25 117.9(4) yes . . .
Ir1 C1 C2 120.3(3) yes . . .
Ir1 C1 C15 112.8(3) yes . . .
C2 C1 C15 126.0(4) yes . . .
C1 C2 C3 112.5(4) yes . . .
C1 C2 C9 125.4(4) yes . . .
C3 C2 C9 121.7(4) yes . . .
C2 C3 C4 113.6(4) yes . . .
C2 C3 C8 125.2(4) yes . . .
C4 C3 C8 120.8(4) yes . . .
Ir1 C4 C3 115.5(3) yes . . .
Ir1 C4 C5 127.4(4) yes . . .
C3 C4 C5 117.0(4) yes . . .
C4 C5 C6 121.8(4) yes . . .
C5 C6 C7 120.4(4) yes . . .
C6 C7 C8 119.8(5) yes . . .
C3 C8 C7 120.2(4) yes . . .
C2 C9 C10 120.4(4) yes . . .
C2 C9 C14 122.0(4) yes . . .
C10 C9 C14 117.6(4) yes . . .
C9 C10 C11 120.7(4) yes . . .
C10 C11 C12 120.4(4) yes . . .
C11 C12 C13 119.6(5) yes . . .
C12 C13 C14 120.2(4) yes . . .
C9 C14 C13 121.4(4) yes . . .
C1 C15 C16 123.0(4) yes . . .
C1 C15 C20 117.8(4) yes . . .
C16 C15 C20 118.9(4) yes . . .
F1 C16 C15 120.7(4) yes . . .
F1 C16 C17 117.8(4) yes . . .
C15 C16 C17 121.5(4) yes . . .
F2 C17 C16 120.2(4) yes . . .
F2 C17 C18 119.4(4) yes . . .
C16 C17 C18 120.4(4) yes . . .
F3 C18 C17 120.8(4) yes . . .
F3 C18 C19 119.7(4) yes . . .
C17 C18 C19 119.4(4) yes . . .
F4 C19 C18 118.1(4) yes . . .
F4 C19 C20 119.5(3) yes . . .
C18 C19 C20 122.4(4) yes . . .
C15 C20 C19 117.2(4) yes . . .
C15 C20 C21 120.8(4) yes . . .
C19 C20 C21 122.0(4) yes . . .
N1 C21 C20 119.4(4) yes . . .
N1 C21 C22 120.3(4) yes . . .
C20 C21 C22 120.3(4) yes . . .
C21 C22 C23 121.3(4) yes . . .
C22 C23 C24 117.8(4) yes . . .
C23 C24 C25 119.3(4) yes . . .
N1 C25 C24 123.2(4) yes . . .
Ir1 C26 C27 68.2(2) yes . . .
Ir1 C26 C30 72.0(3) yes . . .
Ir1 C26 C31 126.8(4) yes . . .
C27 C26 C30 108.1(4) yes . . .
C27 C26 C31 124.6(4) yes . . .
C30 C26 C31 127.3(4) yes . . .
Ir1 C27 C26 73.3(3) yes . . .
Ir1 C27 C28 73.9(3) yes . . .
Ir1 C27 C32 127.3(4) yes . . .
C26 C27 C28 107.4(4) yes . . .
C26 C27 C32 125.8(4) yes . . .
C28 C27 C32 125.9(4) yes . . .
Ir1 C28 C27 67.9(3) yes . . .
Ir1 C28 C29 72.4(3) yes . . .
Ir1 C28 C33 129.1(3) yes . . .
C27 C28 C29 108.4(4) yes . . .
C27 C28 C33 124.4(4) yes . . .
C29 C28 C33 127.0(4) yes . . .
Ir1 C29 C28 70.9(3) yes . . .
Ir1 C29 C30 70.4(3) yes . . .
Ir1 C29 C34 126.8(3) yes . . .
C28 C29 C30 107.9(4) yes . . .
C28 C29 C34 128.4(4) yes . . .
C30 C29 C34 123.7(4) yes . . .
Ir1 C30 C26 71.1(3) yes . . .
Ir1 C30 C29 71.8(3) yes . . .
Ir1 C30 C35 124.7(3) yes . . .
C26 C30 C29 108.0(4) yes . . .
C26 C30 C35 127.0(4) yes . . .
C29 C30 C35 125.0(4) yes . . .
C4 C5 H5 119.095 no . . .
C6 C5 H5 119.116 no . . .
C5 C6 H6 119.796 no . . .
C7 C6 H6 119.799 no . . .
C6 C7 H7 120.110 no . . .
C8 C7 H7 120.104 no . . .
C3 C8 H8 119.877 no . . .
C7 C8 H8 119.896 no . . .
C9 C10 H10 119.653 no . . .
C11 C10 H10 119.637 no . . .
C10 C11 H11 119.779 no . . .
C12 C11 H11 119.772 no . . .
C11 C12 H12 120.207 no . . .
C13 C12 H12 120.209 no . . .
C12 C13 H13 119.914 no . . .
C14 C13 H13 119.911 no . . .
C9 C14 H14 119.276 no . . .
C13 C14 H14 119.279 no . . .
C21 C22 H22 119.333 no . . .
C23 C22 H22 119.328 no . . .
C22 C23 H23 121.079 no . . .
C24 C23 H23 121.072 no . . .
C23 C24 H24 120.360 no . . .
C25 C24 H24 120.364 no . . .
N1 C25 H25 118.376 no . . .
C24 C25 H25 118.377 no . . .
C26 C31 H31A 109.465 no . . .
C26 C31 H31B 109.473 no . . .
C26 C31 H31C 109.475 no . . .
H31A C31 H31B 109.464 no . . .
H31A C31 H31C 109.473 no . . .
H31B C31 H31C 109.476 no . . .
C27 C32 H32A 109.465 no . . .
C27 C32 H32B 109.476 no . . .
C27 C32 H32C 109.480 no . . .
H32A C32 H32B 109.468 no . . .
H32A C32 H32C 109.464 no . . .
H32B C32 H32C 109.473 no . . .
C28 C33 H33A 109.465 no . . .
C28 C33 H33B 109.463 no . . .
C28 C33 H33C 109.472 no . . .
H33A C33 H33B 109.481 no . . .
H33A C33 H33C 109.467 no . . .
H33B C33 H33C 109.479 no . . .
C29 C34 H34A 109.466 no . . .
C29 C34 H34B 109.471 no . . .
C29 C34 H34C 109.474 no . . .
H34A C34 H34B 109.476 no . . .
H34A C34 H34C 109.469 no . . .
H34B C34 H34C 109.471 no . . .
C30 C35 H35A 109.469 no . . .
C30 C35 H35B 109.468 no . . .
C30 C35 H35C 109.469 no . . .
H35A C35 H35B 109.467 no . . .
H35A C35 H35C 109.471 no . . .
H35B C35 H35C 109.482 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Ir1 C1 C2 103.7(3) no . . . .
N1 Ir1 C1 C15 -66.0(2) no . . . .
C1 Ir1 N1 C21 45.1(3) no . . . .
C1 Ir1 N1 C25 -139.8(3) no . . . .
N1 Ir1 C4 C3 -87.5(3) no . . . .
N1 Ir1 C4 C5 94.6(3) no . . . .
C4 Ir1 N1 C21 121.3(3) no . . . .
C4 Ir1 N1 C25 -63.6(3) no . . . .
N1 Ir1 C26 C27 -160.57(14) no . . . .
N1 Ir1 C26 C30 -41.8(3) no . . . .
N1 Ir1 C26 C31 81.8(4) no . . . .
C26 Ir1 N1 C21 -50.1(4) no . . . .
C26 Ir1 N1 C25 125.0(3) no . . . .
N1 Ir1 C27 C26 50.8(5) no . . . .
N1 Ir1 C27 C28 -63.4(5) no . . . .
N1 Ir1 C27 C32 173.4(3) no . . . .
C27 Ir1 N1 C21 -87.2(5) no . . . .
C27 Ir1 N1 C25 87.9(5) no . . . .
N1 Ir1 C28 C27 156.35(14) no . . . .
N1 Ir1 C28 C29 37.2(3) no . . . .
N1 Ir1 C28 C33 -86.6(4) no . . . .
C28 Ir1 N1 C21 -133.5(3) no . . . .
C28 Ir1 N1 C25 41.7(4) no . . . .
N1 Ir1 C29 C28 -152.04(15) no . . . .
N1 Ir1 C29 C30 90.08(16) no . . . .
N1 Ir1 C29 C34 -27.9(3) no . . . .
C29 Ir1 N1 C21 -112.0(3) no . . . .
C29 Ir1 N1 C25 63.1(3) no . . . .
N1 Ir1 C30 C26 147.53(16) no . . . .
N1 Ir1 C30 C29 -95.34(16) no . . . .
N1 Ir1 C30 C35 25.1(3) no . . . .
C30 Ir1 N1 C21 -73.9(3) no . . . .
C30 Ir1 N1 C25 101.2(3) no . . . .
C1 Ir1 C4 C3 -8.4(2) no . . . .
C1 Ir1 C4 C5 173.7(3) no . . . .
C4 Ir1 C1 C2 7.3(3) no . . . .
C4 Ir1 C1 C15 -162.5(3) no . . . .
C1 Ir1 C26 C27 114.19(17) no . . . .
C1 Ir1 C26 C30 -127.01(17) no . . . .
C1 Ir1 C26 C31 -3.5(3) no . . . .
C26 Ir1 C1 C2 -130.3(3) no . . . .
C26 Ir1 C1 C15 60.0(3) no . . . .
C1 Ir1 C27 C26 -76.9(2) no . . . .
C1 Ir1 C27 C28 168.80(16) no . . . .
C1 Ir1 C27 C32 45.6(4) no . . . .
C27 Ir1 C1 C2 -92.3(3) no . . . .
C27 Ir1 C1 C15 98.0(3) no . . . .
C1 Ir1 C28 C27 -20.7(4) no . . . .
C1 Ir1 C28 C29 -139.9(3) no . . . .
C1 Ir1 C28 C33 96.3(4) no . . . .
C28 Ir1 C1 C2 -78.6(4) no . . . .
C28 Ir1 C1 C15 111.7(3) no . . . .
C1 Ir1 C29 C28 122.2(4) no . . . .
C1 Ir1 C29 C30 4.3(5) no . . . .
C1 Ir1 C29 C34 -113.7(4) no . . . .
C29 Ir1 C1 C2 -166.8(3) no . . . .
C29 Ir1 C1 C15 23.5(5) no . . . .
C1 Ir1 C30 C26 64.8(2) no . . . .
C1 Ir1 C30 C29 -178.11(14) no . . . .
C1 Ir1 C30 C35 -57.7(3) no . . . .
C30 Ir1 C1 C2 -163.8(2) no . . . .
C30 Ir1 C1 C15 26.5(3) no . . . .
C4 Ir1 C26 C27 32.4(3) no . . . .
C4 Ir1 C26 C30 151.19(18) no . . . .
C4 Ir1 C26 C31 -85.3(4) no . . . .
C26 Ir1 C4 C3 82.2(3) no . . . .
C26 Ir1 C4 C5 -95.7(3) no . . . .
C4 Ir1 C27 C26 -158.50(16) no . . . .
C4 Ir1 C27 C28 87.23(19) no . . . .
C4 Ir1 C27 C32 -35.9(3) no . . . .
C27 Ir1 C4 C3 102.2(3) no . . . .
C27 Ir1 C4 C5 -75.7(3) no . . . .
C4 Ir1 C28 C27 -100.62(17) no . . . .
C4 Ir1 C28 C29 140.28(15) no . . . .
C4 Ir1 C28 C33 16.5(3) no . . . .
C28 Ir1 C4 C3 140.9(3) no . . . .
C28 Ir1 C4 C5 -37.0(3) no . . . .
C4 Ir1 C29 C28 -50.7(2) no . . . .
C4 Ir1 C29 C30 -168.57(13) no . . . .
C4 Ir1 C29 C34 73.5(4) no . . . .
C29 Ir1 C4 C3 168.79(18) no . . . .
C29 Ir1 C4 C5 -9.1(4) no . . . .
C26 Ir1 C27 C26 0.00(18) no . . . .
C26 Ir1 C27 C28 -114.3(3) no . . . .
C26 Ir1 C27 C32 122.6(4) no . . . .
C27 Ir1 C26 C27 0.00(18) no . . . .
C27 Ir1 C26 C30 118.8(3) no . . . .
C27 Ir1 C26 C31 -117.6(4) no . . . .
C26 Ir1 C28 C27 39.65(16) no . . . .
C26 Ir1 C28 C29 -79.45(18) no . . . .
C26 Ir1 C28 C33 156.7(4) no . . . .
C28 Ir1 C26 C27 -39.31(16) no . . . .
C28 Ir1 C26 C30 79.50(19) no . . . .
C28 Ir1 C26 C31 -156.9(4) no . . . .
C26 Ir1 C29 C28 80.77(17) no . . . .
C26 Ir1 C29 C30 -37.11(15) no . . . .
C26 Ir1 C29 C34 -155.0(4) no . . . .
C29 Ir1 C26 C27 -80.79(19) no . . . .
C29 Ir1 C26 C30 38.01(16) no . . . .
C29 Ir1 C26 C31 161.6(4) no . . . .
C26 Ir1 C30 C26 -0.00(18) no . . . .
C26 Ir1 C30 C29 117.1(3) no . . . .
C26 Ir1 C30 C35 -122.4(4) no . . . .
C30 Ir1 C26 C27 -118.8(3) no . . . .
C30 Ir1 C26 C30 -0.00(18) no . . . .
C30 Ir1 C26 C31 123.6(4) no . . . .
C27 Ir1 C28 C27 0.00(19) no . . . .
C27 Ir1 C28 C29 -119.1(3) no . . . .
C27 Ir1 C28 C33 117.1(4) no . . . .
C28 Ir1 C27 C26 114.3(3) no . . . .
C28 Ir1 C27 C28 -0.00(18) no . . . .
C28 Ir1 C27 C32 -123.2(4) no . . . .
C27 Ir1 C29 C28 37.24(15) no . . . .
C27 Ir1 C29 C30 -80.64(17) no . . . .
C27 Ir1 C29 C34 161.4(4) no . . . .
C29 Ir1 C27 C26 78.50(19) no . . . .
C29 Ir1 C27 C28 -35.77(16) no . . . .
C29 Ir1 C27 C32 -158.9(4) no . . . .
C27 Ir1 C30 C26 -37.55(16) no . . . .
C27 Ir1 C30 C29 79.58(18) no . . . .
C27 Ir1 C30 C35 -160.0(4) no . . . .
C30 Ir1 C27 C26 36.00(16) no . . . .
C30 Ir1 C27 C28 -78.27(19) no . . . .
C30 Ir1 C27 C32 158.6(4) no . . . .
C28 Ir1 C29 C28 0.00(16) no . . . .
C28 Ir1 C29 C30 -117.9(3) no . . . .
C28 Ir1 C29 C34 124.2(4) no . . . .
C29 Ir1 C28 C27 119.1(3) no . . . .
C29 Ir1 C28 C29 0.00(17) no . . . .
C29 Ir1 C28 C33 -123.8(4) no . . . .
C28 Ir1 C30 C26 -80.60(18) no . . . .
C28 Ir1 C30 C29 36.53(14) no . . . .
C28 Ir1 C30 C35 157.0(4) no . . . .
C30 Ir1 C28 C27 81.42(18) no . . . .
C30 Ir1 C28 C29 -37.68(15) no . . . .
C30 Ir1 C28 C33 -161.5(4) no . . . .
C29 Ir1 C30 C26 -117.1(3) no . . . .
C29 Ir1 C30 C29 -0.00(16) no . . . .
C29 Ir1 C30 C35 120.4(4) no . . . .
C30 Ir1 C29 C28 117.9(3) no . . . .
C30 Ir1 C29 C30 -0.00(16) no . . . .
C30 Ir1 C29 C34 -117.9(4) no . . . .
Ir1 N1 C21 C20 -3.8(6) no . . . .
Ir1 N1 C21 C22 177.1(3) no . . . .
Ir1 N1 C25 C24 -175.5(3) no . . . .
C21 N1 C25 C24 -0.1(7) no . . . .
C25 N1 C21 C20 -178.9(4) no . . . .
C25 N1 C21 C22 2.0(6) no . . . .
Ir1 C1 C2 C3 -4.5(4) no . . . .
Ir1 C1 C2 C9 -177.9(2) no . . . .
Ir1 C1 C15 C16 -123.1(4) no . . . .
Ir1 C1 C15 C20 51.4(4) no . . . .
C2 C1 C15 C16 67.9(6) no . . . .
C2 C1 C15 C20 -117.6(4) no . . . .
C15 C1 C2 C3 163.7(3) no . . . .
C15 C1 C2 C9 -9.6(6) no . . . .
C1 C2 C3 C4 -2.9(5) no . . . .
C1 C2 C3 C8 -175.3(3) no . . . .
C1 C2 C9 C10 -120.3(4) no . . . .
C1 C2 C9 C14 61.5(5) no . . . .
C3 C2 C9 C10 66.9(5) no . . . .
C3 C2 C9 C14 -111.3(4) no . . . .
C9 C2 C3 C4 170.8(3) no . . . .
C9 C2 C3 C8 -1.7(6) no . . . .
C2 C3 C4 Ir1 8.7(4) no . . . .
C2 C3 C4 C5 -173.1(3) no . . . .
C2 C3 C8 C7 172.8(3) no . . . .
C4 C3 C8 C7 0.9(6) no . . . .
C8 C3 C4 Ir1 -178.5(3) no . . . .
C8 C3 C4 C5 -0.3(5) no . . . .
Ir1 C4 C5 C6 177.4(2) no . . . .
C3 C4 C5 C6 -0.5(5) no . . . .
C4 C5 C6 C7 0.9(6) no . . . .
C5 C6 C7 C8 -0.3(6) no . . . .
C6 C7 C8 C3 -0.5(6) no . . . .
C2 C9 C10 C11 -178.7(4) no . . . .
C2 C9 C14 C13 178.3(4) no . . . .
C10 C9 C14 C13 0.1(6) no . . . .
C14 C9 C10 C11 -0.5(6) no . . . .
C9 C10 C11 C12 0.7(7) no . . . .
C10 C11 C12 C13 -0.5(7) no . . . .
C11 C12 C13 C14 0.0(7) no . . . .
C12 C13 C14 C9 0.2(6) no . . . .
C1 C15 C16 F1 -4.8(7) no . . . .
C1 C15 C16 C17 173.1(4) no . . . .
C1 C15 C20 C19 -170.8(4) no . . . .
C1 C15 C20 C21 9.7(6) no . . . .
C16 C15 C20 C19 3.9(6) no . . . .
C16 C15 C20 C21 -175.7(4) no . . . .
C20 C15 C16 F1 -179.2(4) no . . . .
C20 C15 C16 C17 -1.3(7) no . . . .
F1 C16 C17 F2 -0.4(7) no . . . .
F1 C16 C17 C18 178.2(4) no . . . .
C15 C16 C17 F2 -178.3(4) no . . . .
C15 C16 C17 C18 0.3(7) no . . . .
F2 C17 C18 F3 -0.5(7) no . . . .
F2 C17 C18 C19 176.7(4) no . . . .
C16 C17 C18 F3 -179.1(4) no . . . .
C16 C17 C18 C19 -1.9(7) no . . . .
F3 C18 C19 F4 -0.1(6) no . . . .
F3 C18 C19 C20 -178.0(4) no . . . .
C17 C18 C19 F4 -177.4(4) no . . . .
C17 C18 C19 C20 4.8(7) no . . . .
F4 C19 C20 C15 176.4(4) no . . . .
F4 C19 C20 C21 -4.0(6) no . . . .
C18 C19 C20 C15 -5.7(7) no . . . .
C18 C19 C20 C21 173.8(4) no . . . .
C15 C20 C21 N1 -35.8(6) no . . . .
C15 C20 C21 C22 143.3(4) no . . . .
C19 C20 C21 N1 144.7(4) no . . . .
C19 C20 C21 C22 -36.2(7) no . . . .
N1 C21 C22 C23 -2.0(7) no . . . .
C20 C21 C22 C23 178.9(4) no . . . .
C21 C22 C23 C24 0.1(7) no . . . .
C22 C23 C24 C25 1.8(7) no . . . .
C23 C24 C25 N1 -1.8(7) no . . . .
Ir1 C26 C27 Ir1 0.0 no . . . .
Ir1 C26 C27 C28 66.6(3) no . . . .
Ir1 C26 C27 C32 -124.3(4) no . . . .
Ir1 C26 C30 Ir1 0.0 no . . . .
Ir1 C26 C30 C29 -62.7(3) no . . . .
Ir1 C26 C30 C35 119.6(4) no . . . .
C27 C26 C30 Ir1 58.9(3) no . . . .
C27 C26 C30 C29 -3.8(5) no . . . .
C27 C26 C30 C35 178.5(4) no . . . .
C30 C26 C27 Ir1 -61.3(3) no . . . .
C30 C26 C27 C28 5.3(5) no . . . .
C30 C26 C27 C32 174.5(4) no . . . .
C31 C26 C27 Ir1 120.5(5) no . . . .
C31 C26 C27 C28 -172.9(4) no . . . .
C31 C26 C27 C32 -3.7(7) no . . . .
C31 C26 C30 Ir1 -123.0(5) no . . . .
C31 C26 C30 C29 174.3(4) no . . . .
C31 C26 C30 C35 -3.3(8) no . . . .
Ir1 C27 C28 Ir1 0.0 no . . . .
Ir1 C27 C28 C29 61.4(3) no . . . .
Ir1 C27 C28 C33 -123.2(4) no . . . .
C26 C27 C28 Ir1 -66.2(3) no . . . .
C26 C27 C28 C29 -4.8(5) no . . . .
C26 C27 C28 C33 170.6(4) no . . . .
C32 C27 C28 Ir1 124.7(5) no . . . .
C32 C27 C28 C29 -173.9(4) no . . . .
C32 C27 C28 C33 1.5(7) no . . . .
Ir1 C28 C29 Ir1 0.0 no . . . .
Ir1 C28 C29 C30 61.0(3) no . . . .
Ir1 C28 C29 C34 -122.4(4) no . . . .
C27 C28 C29 Ir1 -58.6(3) no . . . .
C27 C28 C29 C30 2.4(5) no . . . .
C27 C28 C29 C34 179.0(4) no . . . .
C33 C28 C29 Ir1 126.2(5) no . . . .
C33 C28 C29 C30 -172.8(4) no . . . .
C33 C28 C29 C34 3.8(8) no . . . .
Ir1 C29 C30 Ir1 -0.0 no . . . .
Ir1 C29 C30 C26 62.2(3) no . . . .
Ir1 C29 C30 C35 -120.0(4) no . . . .
C28 C29 C30 Ir1 -61.4(3) no . . . .
C28 C29 C30 C26 0.9(5) no . . . .
C28 C29 C30 C35 178.6(4) no . . . .
C34 C29 C30 Ir1 121.8(5) no . . . .
C34 C29 C30 C26 -175.9(4) no . . . .
C34 C29 C30 C35 1.8(7) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ir1 C20 3.275(4) no . .
F1 F2 2.690(4) no . .
F1 C1 2.877(5) no . .
F1 C2 3.248(5) no . .
F1 C9 3.155(5) no . .
F1 C10 3.465(6) no . .
F1 C18 3.593(5) no . .
F1 C31 3.486(6) no . .
F2 F3 2.715(4) no . .
F2 C19 3.588(4) no . .
F3 F4 2.670(4) no . .
F4 C17 3.582(5) no . .
F4 C21 2.862(5) no . .
F4 C22 2.802(5) no . .
N1 C2 3.504(5) no . .
N1 C15 2.980(5) no . .
N1 C23 2.800(5) no . .
N1 C35 3.525(7) no . .
C1 C10 3.582(7) no . .
C1 C14 3.218(7) no . .
C1 C21 2.882(6) no . .
C1 C31 3.579(6) no . .
C2 C16 3.273(6) no . .
C2 C20 3.556(6) no . .
C3 C6 2.779(6) no . .
C3 C10 3.254(6) no . .
C3 C14 3.597(6) no . .
C4 C7 2.828(7) no . .
C4 C25 3.426(6) no . .
C5 C8 2.775(7) no . .
C5 C28 3.582(7) no . .
C5 C33 3.374(7) no . .
C8 C9 3.051(6) no . .
C8 C10 3.348(6) no . .
C9 C12 2.808(7) no . .
C9 C15 3.079(7) no . .
C9 C16 3.394(7) no . .
C10 C13 2.767(6) no . .
C11 C14 2.760(6) no . .
C14 C15 3.296(7) no . .
C14 C16 3.589(7) no . .
C15 C18 2.795(6) no . .
C15 C26 3.557(6) no . .
C15 C31 3.453(6) no . .
C16 C19 2.737(6) no . .
C16 C31 3.388(7) no . .
C17 C20 2.794(6) no . .
C19 C22 3.025(5) no . .
C20 C35 3.514(7) no . .
C21 C24 2.754(6) no . .
C22 C25 2.706(7) no . .
C25 C34 3.539(7) no . .
C31 C32 3.182(7) no . .
C31 C35 3.230(7) no . .
C32 C33 3.170(6) no . .
C33 C34 3.250(6) no . .
C34 C35 3.148(6) no . .
F1 F3 3.356(4) no . 4_565
F1 F4 3.145(4) no . 4_565
F1 C31 3.550(5) no . 3_766
F1 C32 3.409(5) no . 3_766
F2 F4 3.092(4) no . 4_565
F2 C28 3.569(6) no . 2_755
F2 C32 3.161(5) no . 3_766
F2 C35 2.944(5) no . 4_565
F3 F1 3.356(4) no . 4_564
F3 C11 3.488(5) no . 4_564
F3 C26 3.553(5) no . 2_755
F3 C27 3.400(5) no . 2_755
F3 C32 3.301(6) no . 2_755
F4 F1 3.145(4) no . 4_564
F4 F2 3.092(4) no . 4_564
F4 C12 3.387(6) no . 4_564
F4 C13 3.125(5) no . 4_564
F4 C14 3.438(5) no . 4_564
F4 C16 3.271(5) no . 4_564
F4 C17 3.237(6) no . 4_564
C11 F3 3.488(5) no . 4_565
C12 F4 3.387(6) no . 4_565
C13 F4 3.125(5) no . 4_565
C14 F4 3.438(5) no . 4_565
C16 F4 3.271(5) no . 4_565
C17 F4 3.237(6) no . 4_565
C23 C24 3.578(7) no . 3_665
C23 C25 3.418(7) no . 3_665
C24 C23 3.578(7) no . 3_665
C24 C24 3.497(7) no . 3_665
C25 C23 3.418(7) no . 3_665
C26 F3 3.553(5) no . 2_745
C27 F3 3.400(5) no . 2_745
C28 F2 3.569(6) no . 2_745
C30 C35 3.575(7) no . 3_765
C31 F1 3.550(5) no . 3_766
C32 F1 3.409(5) no . 3_766
C32 F2 3.161(5) no . 3_766
C32 F3 3.301(6) no . 2_745
C35 F2 2.944(5) no . 4_564
C35 C30 3.575(7) no . 3_765
Ir1 H5 3.2111 no . .
Ir1 H25 2.9791 no . .
Ir1 H31A 3.4096 no . .
Ir1 H32A 3.4595 no . .
Ir1 H32B 3.4927 no . .
Ir1 H33B 3.4962 no . .
Ir1 H34A 3.4929 no . .
Ir1 H35A 3.3518 no . .
F1 H31A 2.7126 no . .
F1 H31B 3.4178 no . .
F4 H22 2.3462 no . .
F4 H35A 3.4344 no . .
F4 H35C 3.5208 no . .
N1 H22 3.2437 no . .
N1 H24 3.2538 no . .
N1 H34A 3.2334 no . .
N1 H35A 2.9633 no . .
C1 H14 3.0934 no . .
C1 H31A 3.1704 no . .
C2 H8 2.7439 no . .
C2 H10 2.6601 no . .
C2 H14 2.6771 no . .
C3 H5 3.2686 no . .
C3 H7 3.2765 no . .
C3 H10 3.1487 no . .
C4 H6 3.2886 no . .
C4 H8 3.3107 no . .
C4 H25 3.1427 no . .
C4 H32A 3.3885 no . .
C4 H33B 3.2365 no . .
C5 H7 3.2647 no . .
C5 H25 3.2434 no . .
C5 H33A 3.3275 no . .
C5 H33B 2.8288 no . .
C6 H8 3.2523 no . .
C7 H5 3.2563 no . .
C8 H6 3.2532 no . .
C8 H10 3.1962 no . .
C9 H8 2.7583 no . .
C9 H11 3.2834 no . .
C9 H13 3.2774 no . .
C10 H8 2.7919 no . .
C10 H12 3.2647 no . .
C10 H14 3.2524 no . .
C11 H13 3.2444 no . .
C12 H10 3.2589 no . .
C12 H14 3.2521 no . .
C13 H11 3.2441 no . .
C14 H10 3.2534 no . .
C14 H12 3.2584 no . .
C15 H14 3.0069 no . .
C15 H31A 3.1548 no . .
C15 H31B 3.1878 no . .
C16 H14 3.5398 no . .
C16 H31A 2.9253 no . .
C16 H31B 3.0246 no . .
C17 H31B 3.3139 no . .
C19 H22 2.7655 no . .
C19 H35A 3.4482 no . .
C19 H35C 3.1770 no . .
C20 H14 3.4256 no . .
C20 H22 2.6454 no . .
C20 H35A 3.1729 no . .
C20 H35C 3.1917 no . .
C21 H23 3.2781 no . .
C21 H25 3.1909 no . .
C21 H35A 2.9778 no . .
C22 H24 3.2374 no . .
C23 H25 3.2353 no . .
C24 H22 3.2326 no . .
C25 H23 3.2498 no . .
C25 H34A 3.0471 no . .
C25 H34B 3.4504 no . .
C26 H32A 3.3684 no . .
C26 H32B 2.7522 no . .
C26 H32C 3.0432 no . .
C26 H35A 3.2656 no . .
C26 H35B 3.1617 no . .
C26 H35C 2.6903 no . .
C27 H31A 2.7891 no . .
C27 H31B 3.3870 no . .
C27 H31C 2.9545 no . .
C27 H33A 3.3684 no . .
C27 H33B 2.7557 no . .
C27 H33C 2.9712 no . .
C28 H5 3.1962 no . .
C28 H32A 2.7726 no . .
C28 H32B 3.3750 no . .
C28 H32C 3.0023 no . .
C28 H34A 3.3317 no . .
C28 H34B 2.7461 no . .
C28 H34C 3.0831 no . .
C29 H25 3.4330 no . .
C29 H33A 2.7224 no . .
C29 H33B 3.3202 no . .
C29 H33C 3.0875 no . .
C29 H35A 2.8299 no . .
C29 H35B 2.9211 no . .
C29 H35C 3.4007 no . .
C30 H31A 3.2976 no . .
C30 H31B 2.7122 no . .
C30 H31C 3.1380 no . .
C30 H34A 2.7312 no . .
C30 H34B 3.3658 no . .
C30 H34C 2.9939 no . .
C31 H32B 2.8658 no . .
C31 H32C 3.4851 no . .
C31 H35C 2.8290 no . .
C32 H31A 3.0026 no . .
C32 H31C 3.2918 no . .
C32 H33B 2.9341 no . .
C32 H33C 3.3464 no . .
C33 H5 2.7632 no . .
C33 H32A 2.9119 no . .
C33 H32C 3.3906 no . .
C33 H34B 2.9423 no . .
C34 H25 3.2057 no . .
C34 H33A 2.9010 no . .
C34 H35A 3.0264 no . .
C34 H35B 3.1889 no . .
C35 H31B 2.8440 no . .
C35 H34A 2.8528 no . .
C35 H34C 3.3870 no . .
H5 H6 2.3278 no . .
H5 H25 2.9741 no . .
H5 H33A 2.5185 no . .
H5 H33B 2.3700 no . .
H6 H7 2.3287 no . .
H7 H8 2.3391 no . .
H8 H10 2.7243 no . .
H10 H11 2.3351 no . .
H11 H12 2.3284 no . .
H12 H13 2.3344 no . .
H13 H14 2.3243 no . .
H22 H23 2.3364 no . .
H23 H24 2.3591 no . .
H24 H25 2.3070 no . .
H25 H34A 2.9295 no . .
H25 H34B 2.8808 no . .
H31A H32B 2.4177 no . .
H31A H32C 3.4464 no . .
H31A H35C 3.5749 no . .
H31B H35A 3.5626 no . .
H31B H35B 3.4037 no . .
H31B H35C 2.1938 no . .
H31C H32B 3.0251 no . .
H31C H32C 3.3144 no . .
H31C H35C 3.3569 no . .
H32A H33B 2.3932 no . .
H32A H33C 3.1800 no . .
H32C H33B 3.2693 no . .
H32C H33C 3.2771 no . .
H33A H34B 2.3340 no . .
H33A H34C 3.2923 no . .
H33C H34B 3.4404 no . .
H34A H35A 2.4531 no . .
H34A H35B 2.9591 no . .
H34C H35A 3.4152 no . .
H34C H35B 3.1374 no . .
F1 H31A 3.2392 no . 3_766
F1 H31C 2.9804 no . 3_766
F1 H32B 2.8643 no . 3_766
F1 H32C 3.0612 no . 3_766
F2 H32A 3.2774 no . 3_766
F2 H32B 2.9873 no . 3_766
F2 H32C 2.7115 no . 3_766
F2 H33C 2.8473 no . 2_755
F2 H35A 2.8301 no . 4_565
F2 H35B 2.8614 no . 4_565
F2 H35C 2.6395 no . 4_565
F3 H11 3.4855 no . 4_564
F3 H31C 2.9848 no . 2_755
F3 H32C 2.5389 no . 2_755
F3 H35A 3.2186 no . 4_565
F3 H35B 3.2577 no . 4_565
F4 H13 3.2741 no . 4_564
F4 H32C 3.5291 no . 2_755
C2 H24 3.5851 no . 3_665
C3 H23 2.8669 no . 3_665
C3 H33A 3.1845 no . 4_555
C4 H23 2.9354 no . 3_665
C4 H34B 3.5161 no . 4_555
C5 H8 3.2763 no . 4_554
C5 H10 3.4871 no . 4_554
C5 H13 3.5069 no . 2_645
C5 H23 2.9477 no . 3_665
C5 H34B 3.1592 no . 4_555
C6 H8 3.5335 no . 4_554
C6 H11 3.5163 no . 4_554
C6 H13 2.9251 no . 2_645
C6 H14 3.4468 no . 2_645
C6 H23 2.9451 no . 3_665
C6 H25 3.3482 no . 4_555
C6 H34B 2.9864 no . 4_555
C7 H5 3.4011 no . 4_555
C7 H12 3.3137 no . 3_666
C7 H23 2.8960 no . 3_665
C7 H24 3.5937 no . 4_555
C7 H25 2.8258 no . 4_555
C7 H34B 3.1956 no . 4_555
C8 H5 2.9883 no . 4_555
C8 H12 3.0149 no . 3_666
C8 H13 3.2766 no . 3_666
C8 H23 2.8465 no . 3_665
C8 H33A 3.2223 no . 4_555
C8 H34B 3.5365 no . 4_555
C10 H5 3.5381 no . 4_555
C10 H6 3.2945 no . 4_555
C11 H6 3.1157 no . 4_555
C11 H24 3.5194 no . 1_556
C11 H34A 3.1913 no . 1_556
C12 H8 3.1026 no . 3_666
C12 H22 3.5782 no . 4_565
C12 H24 3.5604 no . 1_556
C13 H6 2.9760 no . 2_655
C13 H8 2.9909 no . 3_666
C13 H22 2.9281 no . 4_565
C14 H6 3.2009 no . 2_655
C14 H24 3.1808 no . 3_665
C17 H32C 3.5728 no . 2_755
C17 H33C 3.3200 no . 2_755
C17 H35A 3.5679 no . 4_565
C18 H32C 2.9149 no . 2_755
C19 H32C 3.4078 no . 2_755
C21 H24 3.5751 no . 3_665
C22 H7 3.4747 no . 2_655
C22 H13 3.2596 no . 4_564
C22 H24 3.5970 no . 3_665
C23 H12 2.9835 no . 1_554
C23 H25 3.4587 no . 3_665
C24 H7 3.3982 no . 4_554
C24 H11 3.0898 no . 1_554
C24 H12 3.2032 no . 1_554
C24 H14 3.4839 no . 3_665
C25 H7 3.1348 no . 4_554
C25 H11 3.3339 no . 1_554
C25 H23 3.4509 no . 3_665
C26 H35B 3.1166 no . 3_765
C28 H35B 3.5728 no . 3_765
C29 H32A 3.5853 no . 4_554
C29 H35B 2.9740 no . 3_765
C30 H35B 2.6458 no . 3_765
C31 H33C 3.3832 no . 2_755
C31 H34C 3.4850 no . 3_765
C32 H33A 3.4377 no . 4_555
C32 H33C 3.2246 no . 4_555
C32 H34C 3.3039 no . 4_555
C33 H10 3.1658 no . 4_554
C33 H31B 3.5215 no . 2_745
C33 H32A 3.3059 no . 4_554
C33 H32B 3.2892 no . 4_554
C34 H11 3.1861 no . 1_554
C34 H32A 2.9289 no . 4_554
C34 H33B 3.3581 no . 4_554
C34 H35B 3.5072 no . 3_765
C35 H34C 3.4075 no . 3_765
C35 H35B 2.9329 no . 3_765
H5 C7 3.4011 no . 4_554
H5 C8 2.9883 no . 4_554
H5 C10 3.5381 no . 4_554
H5 H7 3.3120 no . 4_554
H5 H8 2.5603 no . 4_554
H5 H10 2.8829 no . 4_554
H5 H13 3.4397 no . 2_645
H5 H23 3.5183 no . 3_665
H5 H34B 3.5617 no . 4_555
H6 C10 3.2945 no . 4_554
H6 C11 3.1157 no . 4_554
H6 C13 2.9760 no . 2_645
H6 C14 3.2009 no . 2_645
H6 H8 3.0911 no . 4_554
H6 H10 3.1581 no . 4_554
H6 H11 2.8484 no . 4_554
H6 H13 2.3805 no . 2_645
H6 H14 2.8220 no . 2_645
H6 H23 3.5235 no . 3_665
H6 H24 3.0964 no . 4_555
H6 H25 3.3149 no . 4_555
H6 H34B 3.2937 no . 4_555
H7 C22 3.4747 no . 2_645
H7 C24 3.3982 no . 4_555
H7 C25 3.1348 no . 4_555
H7 H5 3.3120 no . 4_555
H7 H12 3.2573 no . 3_666
H7 H13 3.2577 no . 3_666
H7 H14 3.1385 no . 2_645
H7 H22 3.0915 no . 2_645
H7 H23 3.4509 no . 3_665
H7 H24 2.9371 no . 4_555
H7 H25 2.3621 no . 4_555
H8 C5 3.2763 no . 4_555
H8 C6 3.5335 no . 4_555
H8 C12 3.1026 no . 3_666
H8 C13 2.9909 no . 3_666
H8 H5 2.5603 no . 4_555
H8 H6 3.0911 no . 4_555
H8 H12 2.7157 no . 3_666
H8 H13 2.4918 no . 3_666
H8 H23 3.3748 no . 3_665
H8 H33A 3.3910 no . 4_555
H10 C5 3.4871 no . 4_555
H10 C33 3.1658 no . 4_555
H10 H5 2.8829 no . 4_555
H10 H6 3.1581 no . 4_555
H10 H31C 3.2703 no . 3_766
H10 H33A 2.8806 no . 4_555
H10 H33B 2.6862 no . 4_555
H10 H33C 3.4751 no . 4_555
H10 H34A 3.4124 no . 1_556
H11 F3 3.4855 no . 4_565
H11 C6 3.5163 no . 4_555
H11 C24 3.0898 no . 1_556
H11 C25 3.3339 no . 1_556
H11 C34 3.1861 no . 1_556
H11 H6 2.8484 no . 4_555
H11 H24 3.0499 no . 1_556
H11 H25 3.4676 no . 1_556
H11 H34A 2.3338 no . 1_556
H11 H34B 3.3369 no . 1_556
H11 H34C 3.5382 no . 1_556
H12 C7 3.3137 no . 3_666
H12 C8 3.0149 no . 3_666
H12 C23 2.9835 no . 1_556
H12 C24 3.2032 no . 1_556
H12 H7 3.2573 no . 3_666
H12 H8 2.7157 no . 3_666
H12 H22 3.5660 no . 4_565
H12 H23 2.7647 no . 1_556
H12 H24 3.1293 no . 1_556
H13 F4 3.2741 no . 4_565
H13 C5 3.5069 no . 2_655
H13 C6 2.9251 no . 2_655
H13 C8 3.2766 no . 3_666
H13 C22 3.2596 no . 4_565
H13 H5 3.4397 no . 2_655
H13 H6 2.3805 no . 2_655
H13 H7 3.2577 no . 3_666
H13 H8 2.4918 no . 3_666
H13 H22 2.3575 no . 4_565
H13 H23 3.5462 no . 4_565
H14 C6 3.4468 no . 2_655
H14 C24 3.4839 no . 3_665
H14 H6 2.8220 no . 2_655
H14 H7 3.1385 no . 2_655
H14 H24 2.5346 no . 3_665
H22 C12 3.5782 no . 4_564
H22 C13 2.9281 no . 4_564
H22 H7 3.0915 no . 2_655
H22 H12 3.5660 no . 4_564
H22 H13 2.3575 no . 4_564
H23 C3 2.8669 no . 3_665
H23 C4 2.9354 no . 3_665
H23 C5 2.9477 no . 3_665
H23 C6 2.9451 no . 3_665
H23 C7 2.8960 no . 3_665
H23 C8 2.8465 no . 3_665
H23 C25 3.4509 no . 3_665
H23 H5 3.5183 no . 3_665
H23 H6 3.5235 no . 3_665
H23 H7 3.4509 no . 3_665
H23 H8 3.3748 no . 3_665
H23 H12 2.7647 no . 1_554
H23 H13 3.5462 no . 4_564
H23 H25 3.3591 no . 3_665
H24 C2 3.5851 no . 3_665
H24 C7 3.5937 no . 4_554
H24 C11 3.5194 no . 1_554
H24 C12 3.5604 no . 1_554
H24 C14 3.1808 no . 3_665
H24 C21 3.5751 no . 3_665
H24 C22 3.5970 no . 3_665
H24 H6 3.0964 no . 4_554
H24 H7 2.9371 no . 4_554
H24 H11 3.0499 no . 1_554
H24 H12 3.1293 no . 1_554
H24 H14 2.5346 no . 3_665
H25 C6 3.3482 no . 4_554
H25 C7 2.8258 no . 4_554
H25 C23 3.4587 no . 3_665
H25 H6 3.3149 no . 4_554
H25 H7 2.3621 no . 4_554
H25 H11 3.4676 no . 1_554
H25 H23 3.3591 no . 3_665
H31A F1 3.2392 no . 3_766
H31A H31A 3.1230 no . 3_766
H31A H32B 3.4857 no . 3_766
H31A H33C 3.4467 no . 2_755
H31B C33 3.5215 no . 2_755
H31B H33B 3.3332 no . 2_755
H31B H33C 2.8218 no . 2_755
H31B H34C 3.0416 no . 3_765
H31C F1 2.9804 no . 3_766
H31C F3 2.9848 no . 2_745
H31C H10 3.2703 no . 3_766
H31C H33B 3.5354 no . 2_755
H31C H33C 3.3570 no . 2_755
H31C H34C 3.1432 no . 3_765
H31C H35B 3.5823 no . 3_765
H32A F2 3.2774 no . 3_766
H32A C29 3.5853 no . 4_555
H32A C33 3.3059 no . 4_555
H32A C34 2.9289 no . 4_555
H32A H33A 2.8818 no . 4_555
H32A H33C 3.0008 no . 4_555
H32A H34B 2.6939 no . 4_555
H32A H34C 2.3946 no . 4_555
H32A H35C 3.5136 no . 2_745
H32B F1 2.8643 no . 3_766
H32B F2 2.9873 no . 3_766
H32B C33 3.2892 no . 4_555
H32B H31A 3.4857 no . 3_766
H32B H33A 3.0875 no . 4_555
H32B H33C 2.6261 no . 4_555
H32C F1 3.0612 no . 3_766
H32C F2 2.7115 no . 3_766
H32C F3 2.5389 no . 2_745
H32C F4 3.5291 no . 2_745
H32C C17 3.5728 no . 2_745
H32C C18 2.9149 no . 2_745
H32C C19 3.4078 no . 2_745
H32C H34C 3.4649 no . 4_555
H32C H35C 3.1385 no . 2_745
H33A C3 3.1845 no . 4_554
H33A C8 3.2223 no . 4_554
H33A C32 3.4377 no . 4_554
H33A H8 3.3910 no . 4_554
H33A H10 2.8806 no . 4_554
H33A H32A 2.8818 no . 4_554
H33A H32B 3.0875 no . 4_554
H33B C34 3.3581 no . 4_555
H33B H10 2.6862 no . 4_554
H33B H31B 3.3332 no . 2_745
H33B H31C 3.5354 no . 2_745
H33B H34B 3.1569 no . 4_555
H33B H34C 2.7731 no . 4_555
H33C F2 2.8473 no . 2_745
H33C C17 3.3200 no . 2_745
H33C C31 3.3832 no . 2_745
H33C C32 3.2246 no . 4_554
H33C H10 3.4751 no . 4_554
H33C H31A 3.4467 no . 2_745
H33C H31B 2.8218 no . 2_745
H33C H31C 3.3570 no . 2_745
H33C H32A 3.0008 no . 4_554
H33C H32B 2.6261 no . 4_554
H34A C11 3.1913 no . 1_554
H34A H10 3.4124 no . 1_554
H34A H11 2.3338 no . 1_554
H34B C4 3.5161 no . 4_554
H34B C5 3.1592 no . 4_554
H34B C6 2.9864 no . 4_554
H34B C7 3.1956 no . 4_554
H34B C8 3.5365 no . 4_554
H34B H5 3.5617 no . 4_554
H34B H6 3.2937 no . 4_554
H34B H11 3.3369 no . 1_554
H34B H32A 2.6939 no . 4_554
H34B H33B 3.1569 no . 4_554
H34C C31 3.4850 no . 3_765
H34C C32 3.3039 no . 4_554
H34C C35 3.4075 no . 3_765
H34C H11 3.5382 no . 1_554
H34C H31B 3.0416 no . 3_765
H34C H31C 3.1432 no . 3_765
H34C H32A 2.3946 no . 4_554
H34C H32C 3.4649 no . 4_554
H34C H33B 2.7731 no . 4_554
H34C H35B 3.0656 no . 3_765
H34C H35C 2.9574 no . 3_765
H35A F2 2.8301 no . 4_564
H35A F3 3.2186 no . 4_564
H35A C17 3.5679 no . 4_564
H35B F2 2.8614 no . 4_564
H35B F3 3.2577 no . 4_564
H35B C26 3.1166 no . 3_765
H35B C28 3.5728 no . 3_765
H35B C29 2.9740 no . 3_765
H35B C30 2.6458 no . 3_765
H35B C34 3.5072 no . 3_765
H35B C35 2.9329 no . 3_765
H35B H31C 3.5823 no . 3_765
H35B H34C 3.0656 no . 3_765
H35B H35B 2.3918 no . 3_765
H35B H35C 3.4002 no . 3_765
H35C F2 2.6395 no . 4_564
H35C H32A 3.5136 no . 2_755
H35C H32C 3.1385 no . 2_755
H35C H34C 2.9574 no . 3_765
H35C H35B 3.4002 no . 3_765

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        3
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# 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_4c
_database_code_depnum_ccdc_archive 'CCDC 1052468'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C67 H39 B Cl2 F28 Ir N'
_chemical_formula_moiety         'C67 H39 B Cl2 F28 Ir N'
_chemical_formula_weight         1663.94
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   13.6103(14)
_cell_length_b                   14.1674(17)
_cell_length_c                   17.5443(19)
_cell_angle_alpha                88.498(4)
_cell_angle_beta                 73.243(4)
_cell_angle_gamma                79.690(3)
_cell_volume                     3185.8(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11372
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      31.27
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632.00
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.707

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            26414
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.964
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             14095
_reflns_number_gt                12349
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1078
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14095
_refine_ls_number_parameters     887
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0520P)²+5.3037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         2.600
_refine_diff_density_min         -1.260
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 1.113185(12) 1.160944(12) 0.283747(9) 0.01695(6) Uani 1.0 2 d . . .
Cl1 Cl 0.80646(11) 0.75191(8) 0.37569(7) 0.0324(3) Uani 1.0 2 d . . .
Cl2 Cl 1.20501(9) 0.93198(9) -0.09837(6) 0.0273(3) Uani 1.0 2 d . . .
F1 F 0.8672(2) 1.10904(18) 0.46574(15) 0.0262(6) Uani 1.0 2 d . . .
F2 F 0.8662(3) 1.2507(2) 0.56522(15) 0.0294(6) Uani 1.0 2 d . . .
F3 F 0.9586(3) 1.4011(2) 0.51235(16) 0.0319(7) Uani 1.0 2 d . . .
F4 F 1.0302(2) 1.43082(18) 0.35372(16) 0.0273(6) Uani 1.0 2 d . . .
F5 F 0.5461(3) 1.0339(2) 0.17105(18) 0.0379(8) Uani 1.0 2 d . . .
F6 F 0.4621(2) 1.11308(19) 0.2804(2) 0.0404(8) Uani 1.0 2 d . . .
F7 F 0.62728(19) 1.06453(18) 0.25389(16) 0.0249(6) Uani 1.0 2 d . . .
F8 F 0.3713(3) 0.9518(3) 0.53156(18) 0.0474(9) Uani 1.0 2 d . . .
F9 F 0.4961(3) 0.8373(3) 0.53236(18) 0.0505(10) Uani 1.0 2 d . . .
F10 F 0.3506(3) 0.8060(3) 0.52393(17) 0.0411(8) Uani 1.0 2 d . . .
F11 F 0.7872(3) 0.5346(3) 0.44719(19) 0.0422(8) Uani 1.0 2 d . . .
F12 F 0.6293(3) 0.5807(3) 0.51736(19) 0.0518(10) Uani 1.0 2 d . . .
F13 F 0.6999(3) 0.4308(3) 0.50786(19) 0.0458(9) Uani 1.0 2 d . . .
F14 F 0.6136(5) 0.3031(4) 0.1991(3) 0.0422(13) Uiso 0.7000 2 d . . .
F15 F 0.5351(5) 0.2679(4) 0.3297(3) 0.0432(13) Uiso 0.7000 2 d . . .
F16 F 0.6875(5) 0.2405(4) 0.2855(4) 0.0455(16) Uiso 0.7000 2 d . . .
F17 F 0.3676(4) 0.8402(3) 0.0232(3) 0.0719(14) Uani 1.0 2 d . . .
F18 F 0.4441(4) 0.7063(4) -0.0315(2) 0.0752(14) Uani 1.0 2 d . . .
F19 F 0.2790(3) 0.7368(3) 0.0074(3) 0.0603(11) Uani 1.0 2 d . . .
F20 F 0.1907(4) 0.5069(4) 0.2366(3) 0.0337(11) Uiso 0.7000 2 d . . .
F21 F 0.1152(3) 0.6495(3) 0.29840(17) 0.0437(9) Uani 1.0 2 d . . .
F22 F 0.2208(3) 0.5450(3) 0.34091(17) 0.0356(7) Uani 1.0 2 d . . .
F23 F 1.0285(2) 0.72661(19) 0.06650(15) 0.0268(6) Uani 1.0 2 d . . .
F24 F 0.9183(2) 0.81660(19) 0.16162(16) 0.0297(7) Uani 1.0 2 d . . .
F25 F 0.9850(3) 0.6729(3) 0.18494(17) 0.0350(7) Uani 1.0 2 d . . .
F26 F 0.8653(3) 0.5960(3) -0.10843(16) 0.0375(8) Uani 1.0 2 d . . .
F27 F 0.7211(3) 0.5476(3) -0.06290(17) 0.0405(8) Uani 1.0 2 d . . .
F28 F 0.8604(4) 0.4635(3) -0.04789(19) 0.0615(12) Uani 1.0 2 d . . .
F29 F 0.1635(6) 0.5379(6) 0.2286(5) 0.0081(15) Uiso 0.3000 2 d . . .
F30 F 0.5709(7) 0.3061(6) 0.2134(5) 0.0143(17) Uiso 0.3000 2 d . . .
F31 F 0.5115(9) 0.2847(8) 0.3085(7) 0.030(3) Uiso 0.3000 2 d . . .
F32 F 0.7036(8) 0.2455(7) 0.2581(7) 0.020(3) Uiso 0.3000 2 d . . .
N1 N 0.9576(3) 1.2542(3) 0.1981(2) 0.0157(7) Uani 1.0 2 d . . .
C1 C 0.9658(3) 1.1213(3) 0.2915(3) 0.0175(9) Uani 1.0 2 d . . .
C2 C 1.0138(3) 1.1563(3) 0.2113(3) 0.0150(8) Uani 1.0 2 d . . .
C3 C 0.9284(4) 1.0278(3) 0.3106(3) 0.0181(9) Uani 1.0 2 d . . .
C4 C 0.9874(4) 0.9503(4) 0.3370(4) 0.0354(13) Uani 1.0 2 d . . .
C5 C 0.9502(5) 0.8647(4) 0.3558(4) 0.0358(13) Uani 1.0 2 d . . .
C6 C 0.8536(4) 0.8584(3) 0.3498(3) 0.0197(9) Uani 1.0 2 d . . .
C7 C 0.7925(4) 0.9342(3) 0.3250(3) 0.0214(9) Uani 1.0 2 d . . .
C8 C 0.8313(4) 1.0188(3) 0.3051(3) 0.0186(9) Uani 1.0 2 d . . .
C9 C 1.0573(3) 1.0975(3) 0.1357(3) 0.0171(8) Uani 1.0 2 d . . .
C10 C 1.1177(4) 1.1388(3) 0.0692(3) 0.0207(9) Uani 1.0 2 d . . .
C11 C 1.1628(4) 1.0889(4) -0.0025(3) 0.0221(9) Uani 1.0 2 d . . .
C12 C 1.1481(4) 0.9957(3) -0.0082(3) 0.0198(9) Uani 1.0 2 d . . .
C13 C 1.0905(4) 0.9527(4) 0.0555(3) 0.0246(10) Uani 1.0 2 d . . .
C14 C 1.0443(4) 1.0030(3) 0.1276(3) 0.0203(9) Uani 1.0 2 d . . .
C15 C 0.9511(3) 1.1935(3) 0.3515(3) 0.0174(9) Uani 1.0 2 d . . .
C16 C 0.9084(4) 1.1865(3) 0.4359(3) 0.0204(9) Uani 1.0 2 d . . .
C17 C 0.9076(4) 1.2565(4) 0.4864(3) 0.0231(10) Uani 1.0 2 d . . .
C18 C 0.9529(4) 1.3392(4) 0.4580(3) 0.0236(10) Uani 1.0 2 d . . .
C19 C 0.9900(4) 1.3515(3) 0.3803(3) 0.0209(9) Uani 1.0 2 d . . .
C20 C 0.9880(3) 1.2829(3) 0.3200(3) 0.0171(8) Uani 1.0 2 d . . .
C21 C 0.9494(3) 1.3226(3) 0.2531(3) 0.0178(9) Uani 1.0 2 d . . .
C22 C 0.8997(4) 1.4151(3) 0.2463(3) 0.0218(9) Uani 1.0 2 d . . .
C23 C 0.8575(4) 1.4371(4) 0.1833(3) 0.0256(10) Uani 1.0 2 d . . .
C24 C 0.8609(4) 1.3638(4) 0.1306(3) 0.0244(10) Uani 1.0 2 d . . .
C25 C 0.9109(4) 1.2725(3) 0.1395(3) 0.0197(9) Uani 1.0 2 d . . .
C26 C 1.2245(4) 1.1070(4) 0.3545(4) 0.0340(12) Uani 1.0 2 d . . .
C27 C 1.2415(4) 1.1958(4) 0.3237(4) 0.0326(12) Uani 1.0 2 d . . .
C28 C 1.2724(5) 1.1837(5) 0.2363(4) 0.0400(13) Uiso 1.0 2 d . . .
C29 C 1.2699(5) 1.0823(4) 0.2241(4) 0.0372(12) Uiso 1.0 2 d . . .
C30 C 1.2420(4) 1.0416(4) 0.2958(5) 0.0470(16) Uani 1.0 2 d . . .
C31 C 1.1922(5) 1.0937(7) 0.4458(4) 0.066(3) Uani 1.0 2 d . . .
C32 C 1.2425(6) 1.2873(5) 0.3656(6) 0.068(3) Uani 1.0 2 d . . .
C33 C 1.3129(6) 1.2521(8) 0.1740(6) 0.101(4) Uani 1.0 2 d . . .
C34 C 1.3063(5) 1.0304(8) 0.1448(5) 0.094(4) Uani 1.0 2 d . . .
C35 C 1.2460(6) 0.9327(5) 0.3078(6) 0.076(3) Uani 1.0 2 d . . .
C36 C 0.5376(3) 0.7730(3) 0.2855(3) 0.0150(8) Uani 1.0 2 d . . .
C37 C 0.5521(3) 0.8598(3) 0.2486(3) 0.0174(8) Uani 1.0 2 d . . .
C38 C 0.5206(4) 0.9475(3) 0.2907(3) 0.0214(9) Uani 1.0 2 d . . .
C39 C 0.4765(4) 0.9518(3) 0.3721(3) 0.0214(9) Uani 1.0 2 d . . .
C40 C 0.4599(4) 0.8658(4) 0.4104(3) 0.0222(9) Uani 1.0 2 d . . .
C41 C 0.4878(4) 0.7790(3) 0.3675(3) 0.0185(9) Uani 1.0 2 d . . .
C42 C 0.5384(4) 1.0392(3) 0.2487(3) 0.0228(10) Uani 1.0 2 d . . .
C43 C 0.4187(4) 0.8658(4) 0.4985(3) 0.0300(11) Uani 1.0 2 d . . .
C44 C 0.5945(3) 0.5773(3) 0.2866(3) 0.0165(8) Uani 1.0 2 d . . .
C45 C 0.6314(4) 0.5814(3) 0.3529(3) 0.0170(8) Uani 1.0 2 d . . .
C46 C 0.6558(4) 0.5002(3) 0.3953(3) 0.0198(9) Uani 1.0 2 d . . .
C47 C 0.6464(4) 0.4101(3) 0.3713(3) 0.0215(9) Uani 1.0 2 d . . .
C48 C 0.6138(4) 0.4043(3) 0.3039(3) 0.0217(9) Uani 1.0 2 d . . .
C49 C 0.5868(4) 0.4857(3) 0.2640(3) 0.0183(9) Uani 1.0 2 d . . .
C50 C 0.6915(4) 0.5109(4) 0.4669(3) 0.0282(11) Uani 1.0 2 d . . .
C51 C 0.6067(5) 0.3072(4) 0.2772(3) 0.0299(11) Uani 1.0 2 d . . .
C52 C 0.4669(4) 0.6669(3) 0.2023(3) 0.0169(8) Uani 1.0 2 d . . .
C53 C 0.4559(4) 0.7077(3) 0.1314(3) 0.0195(9) Uani 1.0 2 d . . .
C54 C 0.3669(4) 0.7068(3) 0.1064(3) 0.0215(9) Uani 1.0 2 d . . .
C55 C 0.2845(4) 0.6670(4) 0.1531(3) 0.0239(10) Uani 1.0 2 d . . .
C56 C 0.2923(4) 0.6291(3) 0.2258(3) 0.0212(9) Uani 1.0 2 d . . .
C57 C 0.3817(4) 0.6289(3) 0.2485(3) 0.0182(9) Uani 1.0 2 d . . .
C58 C 0.3637(4) 0.7476(4) 0.0270(3) 0.0332(12) Uani 1.0 2 d . . .
C59 C 0.2032(4) 0.5849(4) 0.2752(3) 0.0297(11) Uani 1.0 2 d . . .
C60 C 0.6773(3) 0.6666(3) 0.1610(3) 0.0152(8) Uani 1.0 2 d . . .
C61 C 0.7616(3) 0.7021(3) 0.1720(3) 0.0163(8) Uani 1.0 2 d . . .
C62 C 0.8754(4) 0.6402(3) 0.0437(3) 0.0176(9) Uani 1.0 2 d . . .
C63 C 0.8589(4) 0.6887(3) 0.1151(3) 0.0176(9) Uani 1.0 2 d . . .
C64 C 0.7925(4) 0.6053(3) 0.0307(3) 0.0179(9) Uani 1.0 2 d . . .
C65 C 0.6959(4) 0.6173(3) 0.0885(3) 0.0165(8) Uani 1.0 2 d . . .
C66 C 0.9466(4) 0.7260(3) 0.1323(3) 0.0212(9) Uani 1.0 2 d . . .
C67 C 0.8092(4) 0.5526(4) -0.0466(3) 0.0241(10) Uani 1.0 2 d . . .
B1 B 0.5682(4) 0.6715(3) 0.2339(3) 0.0144(9) Uani 1.0 2 d . . .
H4 H 1.0537 0.9558 0.3423 0.0425 Uiso 1.0 2 calc R . .
H5 H 0.9914 0.8115 0.3726 0.0430 Uiso 1.0 2 calc R . .
H7 H 0.7254 0.9288 0.3216 0.0257 Uiso 1.0 2 calc R . .
H8 H 0.7902 1.0714 0.2875 0.0223 Uiso 1.0 2 calc R . .
H10 H 1.1279 1.2029 0.0736 0.0248 Uiso 1.0 2 calc R . .
H11 H 1.2032 1.1182 -0.0471 0.0265 Uiso 1.0 2 calc R . .
H13 H 1.0820 0.8883 0.0505 0.0295 Uiso 1.0 2 calc R . .
H14 H 1.0038 0.9730 0.1717 0.0244 Uiso 1.0 2 calc R . .
H22 H 0.8944 1.4634 0.2846 0.0262 Uiso 1.0 2 calc R . .
H23 H 0.8268 1.5012 0.1762 0.0308 Uiso 1.0 2 calc R . .
H24 H 0.8290 1.3767 0.0890 0.0293 Uiso 1.0 2 calc R . .
H25 H 0.9127 1.2220 0.1043 0.0236 Uiso 1.0 2 calc R . .
H31A H 1.2458 1.0466 0.4599 0.0791 Uiso 1.0 2 calc R . .
H31B H 1.1255 1.0709 0.4622 0.0791 Uiso 1.0 2 calc R . .
H31C H 1.1848 1.1553 0.4730 0.0791 Uiso 1.0 2 calc R . .
H32A H 1.2969 1.2757 0.3928 0.0816 Uiso 1.0 2 calc R . .
H32B H 1.1745 1.3079 0.4047 0.0816 Uiso 1.0 2 calc R . .
H32C H 1.2567 1.3374 0.3265 0.0816 Uiso 1.0 2 calc R . .
H33A H 1.2734 1.2578 0.1349 0.1217 Uiso 1.0 2 calc R . .
H33B H 1.3868 1.2282 0.1472 0.1217 Uiso 1.0 2 calc R . .
H33C H 1.3052 1.3151 0.1989 0.1217 Uiso 1.0 2 calc R . .
H34A H 1.2517 0.9973 0.1383 0.1133 Uiso 1.0 2 calc R . .
H34B H 1.3697 0.9833 0.1418 0.1133 Uiso 1.0 2 calc R . .
H34C H 1.3215 1.0766 0.1023 0.1133 Uiso 1.0 2 calc R . .
H35A H 1.1993 0.9219 0.3601 0.0911 Uiso 1.0 2 calc R . .
H35B H 1.3175 0.9016 0.3047 0.0911 Uiso 1.0 2 calc R . .
H35C H 1.2237 0.9053 0.2661 0.0911 Uiso 1.0 2 calc R . .
H37 H 0.5845 0.8593 0.1928 0.0209 Uiso 1.0 2 calc R . .
H39 H 0.4580 1.0111 0.4011 0.0257 Uiso 1.0 2 calc R . .
H41 H 0.4726 0.7221 0.3947 0.0222 Uiso 1.0 2 calc R . .
H45 H 0.6403 0.6417 0.3696 0.0203 Uiso 1.0 2 calc R . .
H47 H 0.6618 0.3544 0.4002 0.0258 Uiso 1.0 2 calc R . .
H49 H 0.5622 0.4792 0.2193 0.0219 Uiso 1.0 2 calc R . .
H53 H 0.5104 0.7371 0.0989 0.0234 Uiso 1.0 2 calc R . .
H55 H 0.2245 0.6655 0.1361 0.0286 Uiso 1.0 2 calc R . .
H57 H 0.3852 0.6015 0.2979 0.0218 Uiso 1.0 2 calc R . .
H61 H 0.7524 0.7366 0.2200 0.0195 Uiso 1.0 2 calc R . .
H62 H 0.9416 0.6311 0.0047 0.0211 Uiso 1.0 2 calc R . .
H65 H 0.6410 0.5912 0.0785 0.0198 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 C1 2.144(5) yes . .
Ir1 C2 2.115(5) yes . .
Ir1 C15 2.155(4) yes . .
Ir1 C20 2.161(4) yes . .
Ir1 C26 2.246(6) yes . .
Ir1 C27 2.195(6) yes . .
Ir1 C28 2.166(6) yes . .
Ir1 C29 2.193(5) yes . .
Ir1 C30 2.261(6) yes . .
Cl1 C6 1.743(5) yes . .
Cl2 C12 1.742(5) yes . .
F1 C16 1.347(6) yes . .
F2 C17 1.341(5) yes . .
F3 C18 1.340(6) yes . .
F4 C19 1.350(6) yes . .
F5 C42 1.339(7) yes . .
F6 C42 1.339(5) yes . .
F7 C42 1.350(6) yes . .
F8 C43 1.333(6) yes . .
F9 C43 1.350(7) yes . .
F10 C43 1.341(7) yes . .
F11 C50 1.349(7) yes . .
F12 C50 1.339(6) yes . .
F13 C50 1.332(6) yes . .
F14 F30 0.557(11) yes . .
F14 C51 1.349(8) yes . .
F15 F31 0.580(14) yes . .
F15 C51 1.326(8) yes . .
F16 F32 0.476(12) yes . .
F16 C51 1.355(8) yes . .
F17 C58 1.321(7) yes . .
F18 C58 1.323(6) yes . .
F19 C58 1.328(8) yes . .
F20 F29 0.563(9) yes . .
F20 C59 1.371(8) yes . .
F21 C59 1.337(6) yes . .
F22 C59 1.335(6) yes . .
F23 C66 1.355(5) yes . .
F24 C66 1.343(5) yes . .
F25 C66 1.339(6) yes . .
F26 C67 1.339(6) yes . .
F27 C67 1.325(7) yes . .
F28 C67 1.326(6) yes . .
F29 C59 1.348(11) yes . .
F30 F31 1.676(13) yes . .
F30 C51 1.344(12) yes . .
F31 C51 1.345(12) yes . .
F32 C51 1.401(11) yes . .
N1 C2 1.507(5) yes . .
N1 C21 1.353(6) yes . .
N1 C25 1.353(7) yes . .
C1 C2 1.483(6) yes . .
C1 C3 1.499(7) yes . .
C1 C15 1.434(7) yes . .
C2 C9 1.495(6) yes . .
C3 C4 1.392(7) yes . .
C3 C8 1.381(7) yes . .
C4 C5 1.391(8) yes . .
C5 C6 1.368(8) yes . .
C6 C7 1.378(7) yes . .
C7 C8 1.391(7) yes . .
C9 C10 1.402(6) yes . .
C9 C14 1.396(7) yes . .
C10 C11 1.380(6) yes . .
C11 C12 1.381(7) yes . .
C12 C13 1.366(6) yes . .
C13 C14 1.390(6) yes . .
C15 C16 1.434(6) yes . .
C15 C20 1.480(6) yes . .
C16 C17 1.344(7) yes . .
C17 C18 1.432(7) yes . .
C18 C19 1.329(7) yes . .
C19 C20 1.464(7) yes . .
C20 C21 1.480(7) yes . .
C21 C22 1.382(6) yes . .
C22 C23 1.392(8) yes . .
C23 C24 1.395(7) yes . .
C24 C25 1.377(6) yes . .
C26 C27 1.388(8) yes . .
C26 C30 1.343(9) yes . .
C26 C31 1.550(9) yes . .
C27 C28 1.474(9) yes . .
C27 C32 1.510(10) yes . .
C28 C29 1.466(9) yes . .
C28 C33 1.492(12) yes . .
C29 C30 1.351(9) yes . .
C29 C34 1.500(11) yes . .
C30 C35 1.546(9) yes . .
C36 C37 1.394(6) yes . .
C36 C41 1.399(6) yes . .
C36 B1 1.642(6) yes . .
C37 C38 1.396(6) yes . .
C38 C39 1.378(7) yes . .
C38 C42 1.499(7) yes . .
C39 C40 1.399(7) yes . .
C40 C41 1.393(6) yes . .
C40 C43 1.485(7) yes . .
C44 C45 1.399(7) yes . .
C44 C49 1.397(6) yes . .
C44 B1 1.648(6) yes . .
C45 C46 1.396(6) yes . .
C46 C47 1.393(7) yes . .
C46 C50 1.491(8) yes . .
C47 C48 1.387(8) yes . .
C48 C49 1.383(6) yes . .
C48 C51 1.492(7) yes . .
C52 C53 1.395(7) yes . .
C52 C57 1.397(6) yes . .
C52 B1 1.639(8) yes . .
C53 C54 1.404(8) yes . .
C54 C55 1.386(7) yes . .
C54 C58 1.503(8) yes . .
C55 C56 1.395(7) yes . .
C56 C57 1.385(7) yes . .
C56 C59 1.502(7) yes . .
C60 C61 1.396(7) yes . .
C60 C65 1.402(6) yes . .
C60 B1 1.649(6) yes . .
C61 C63 1.395(6) yes . .
C62 C63 1.385(6) yes . .
C62 C64 1.386(7) yes . .
C63 C66 1.495(8) yes . .
C64 C65 1.395(6) yes . .
C64 C67 1.504(7) yes . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C22 H22 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C31 H31A 0.980 no . .
C31 H31B 0.980 no . .
C31 H31C 0.980 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C37 H37 0.950 no . .
C39 H39 0.950 no . .
C41 H41 0.950 no . .
C45 H45 0.950 no . .
C47 H47 0.950 no . .
C49 H49 0.950 no . .
C53 H53 0.950 no . .
C55 H55 0.950 no . .
C57 H57 0.950 no . .
C61 H61 0.950 no . .
C62 H62 0.950 no . .
C65 H65 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Ir1 C2 40.73(16) yes . . .
C1 Ir1 C15 38.98(17) yes . . .
C1 Ir1 C20 69.19(17) yes . . .
C1 Ir1 C26 128.53(18) yes . . .
C1 Ir1 C27 158.64(18) yes . . .
C1 Ir1 C28 161.1(2) yes . . .
C1 Ir1 C29 128.2(2) yes . . .
C1 Ir1 C30 116.61(19) yes . . .
C2 Ir1 C15 68.33(16) yes . . .
C2 Ir1 C20 73.48(17) yes . . .
C2 Ir1 C26 158.68(19) yes . . .
C2 Ir1 C27 159.73(18) yes . . .
C2 Ir1 C28 122.7(2) yes . . .
C2 Ir1 C29 109.8(2) yes . . .
C2 Ir1 C30 126.0(3) yes . . .
C15 Ir1 C20 40.12(16) yes . . .
C15 Ir1 C26 115.33(17) yes . . .
C15 Ir1 C27 124.29(18) yes . . .
C15 Ir1 C28 157.1(2) yes . . .
C15 Ir1 C29 162.11(19) yes . . .
C15 Ir1 C30 130.54(19) yes . . .
C20 Ir1 C26 123.78(19) yes . . .
C20 Ir1 C27 105.53(18) yes . . .
C20 Ir1 C28 119.71(19) yes . . .
C20 Ir1 C29 157.74(19) yes . . .
C20 Ir1 C30 157.6(3) yes . . .
C26 Ir1 C27 36.4(2) yes . . .
C26 Ir1 C28 62.7(2) yes . . .
C26 Ir1 C29 59.7(2) yes . . .
C26 Ir1 C30 34.7(3) yes . . .
C27 Ir1 C28 39.5(3) yes . . .
C27 Ir1 C29 63.5(3) yes . . .
C27 Ir1 C30 60.6(2) yes . . .
C28 Ir1 C29 39.3(3) yes . . .
C28 Ir1 C30 62.3(2) yes . . .
C29 Ir1 C30 35.3(3) yes . . .
F30 F14 C51 77.6(12) yes . . .
F31 F15 C51 79.3(12) yes . . .
F32 F16 C51 85.6(14) yes . . .
F29 F20 C59 75.7(11) yes . . .
F20 F29 C59 80.4(12) yes . . .
F14 F30 F31 127.2(14) yes . . .
F14 F30 C51 78.5(13) yes . . .
F31 F30 C51 51.5(6) yes . . .
F15 F31 F30 121.3(13) yes . . .
F15 F31 C51 75.6(13) yes . . .
F30 F31 C51 51.4(6) yes . . .
F16 F32 C51 74.6(13) yes . . .
C2 N1 C21 115.2(4) yes . . .
C2 N1 C25 123.4(4) yes . . .
C21 N1 C25 121.2(4) yes . . .
Ir1 C1 C2 68.6(3) yes . . .
Ir1 C1 C3 131.1(3) yes . . .
Ir1 C1 C15 70.9(3) yes . . .
C2 C1 C3 127.0(4) yes . . .
C2 C1 C15 110.6(4) yes . . .
C3 C1 C15 122.2(4) yes . . .
Ir1 C2 N1 112.8(3) yes . . .
Ir1 C2 C1 70.7(3) yes . . .
Ir1 C2 C9 117.6(3) yes . . .
N1 C2 C1 111.5(3) yes . . .
N1 C2 C9 111.6(4) yes . . .
C1 C2 C9 126.5(4) yes . . .
C1 C3 C4 121.7(5) yes . . .
C1 C3 C8 119.6(4) yes . . .
C4 C3 C8 118.7(5) yes . . .
C3 C4 C5 120.6(6) yes . . .
C4 C5 C6 119.1(5) yes . . .
Cl1 C6 C5 118.8(4) yes . . .
Cl1 C6 C7 119.5(4) yes . . .
C5 C6 C7 121.7(5) yes . . .
C6 C7 C8 118.6(5) yes . . .
C3 C8 C7 121.2(4) yes . . .
C2 C9 C10 117.8(4) yes . . .
C2 C9 C14 124.3(4) yes . . .
C10 C9 C14 117.9(4) yes . . .
C9 C10 C11 121.7(5) yes . . .
C10 C11 C12 118.8(4) yes . . .
Cl2 C12 C11 119.1(3) yes . . .
Cl2 C12 C13 119.7(4) yes . . .
C11 C12 C13 121.2(4) yes . . .
C12 C13 C14 120.1(5) yes . . .
C9 C14 C13 120.4(4) yes . . .
Ir1 C15 C1 70.1(2) yes . . .
Ir1 C15 C16 127.1(4) yes . . .
Ir1 C15 C20 70.2(2) yes . . .
C1 C15 C16 127.3(4) yes . . .
C1 C15 C20 114.0(4) yes . . .
C16 C15 C20 118.7(4) yes . . .
F1 C16 C15 119.9(4) yes . . .
F1 C16 C17 118.8(4) yes . . .
C15 C16 C17 121.3(5) yes . . .
F2 C17 C16 121.3(5) yes . . .
F2 C17 C18 117.7(5) yes . . .
C16 C17 C18 121.1(4) yes . . .
F3 C18 C17 117.6(4) yes . . .
F3 C18 C19 122.1(5) yes . . .
C17 C18 C19 120.4(5) yes . . .
F4 C19 C18 120.1(5) yes . . .
F4 C19 C20 117.0(4) yes . . .
C18 C19 C20 122.8(5) yes . . .
Ir1 C20 C15 69.7(2) yes . . .
Ir1 C20 C19 119.7(4) yes . . .
Ir1 C20 C21 112.5(3) yes . . .
C15 C20 C19 115.2(4) yes . . .
C15 C20 C21 114.2(4) yes . . .
C19 C20 C21 116.9(4) yes . . .
N1 C21 C20 112.2(4) yes . . .
N1 C21 C22 120.0(5) yes . . .
C20 C21 C22 127.5(4) yes . . .
C21 C22 C23 119.6(5) yes . . .
C22 C23 C24 119.1(4) yes . . .
C23 C24 C25 119.3(5) yes . . .
N1 C25 C24 120.4(5) yes . . .
Ir1 C26 C27 69.8(4) yes . . .
Ir1 C26 C30 73.3(4) yes . . .
Ir1 C26 C31 124.6(4) yes . . .
C27 C26 C30 110.9(6) yes . . .
C27 C26 C31 120.2(6) yes . . .
C30 C26 C31 128.9(6) yes . . .
Ir1 C27 C26 73.8(4) yes . . .
Ir1 C27 C28 69.2(4) yes . . .
Ir1 C27 C32 126.9(4) yes . . .
C26 C27 C28 106.5(5) yes . . .
C26 C27 C32 129.9(6) yes . . .
C28 C27 C32 123.2(6) yes . . .
Ir1 C28 C27 71.3(3) yes . . .
Ir1 C28 C29 71.4(4) yes . . .
Ir1 C28 C33 127.8(5) yes . . .
C27 C28 C29 103.4(5) yes . . .
C27 C28 C33 129.1(7) yes . . .
C29 C28 C33 126.9(6) yes . . .
Ir1 C29 C28 69.3(3) yes . . .
Ir1 C29 C30 75.1(3) yes . . .
Ir1 C29 C34 127.7(5) yes . . .
C28 C29 C30 108.9(6) yes . . .
C28 C29 C34 124.8(6) yes . . .
C30 C29 C34 125.9(7) yes . . .
Ir1 C30 C26 72.0(3) yes . . .
Ir1 C30 C29 69.6(4) yes . . .
Ir1 C30 C35 132.0(5) yes . . .
C26 C30 C29 110.3(6) yes . . .
C26 C30 C35 124.8(7) yes . . .
C29 C30 C35 124.2(7) yes . . .
C37 C36 C41 115.9(4) yes . . .
C37 C36 B1 121.4(4) yes . . .
C41 C36 B1 122.4(4) yes . . .
C36 C37 C38 122.3(4) yes . . .
C37 C38 C39 121.0(4) yes . . .
C37 C38 C42 120.5(4) yes . . .
C39 C38 C42 118.4(4) yes . . .
C38 C39 C40 117.7(4) yes . . .
C39 C40 C41 120.8(4) yes . . .
C39 C40 C43 119.7(5) yes . . .
C41 C40 C43 119.3(4) yes . . .
C36 C41 C40 122.0(4) yes . . .
F5 C42 F6 107.1(4) yes . . .
F5 C42 F7 106.7(4) yes . . .
F5 C42 C38 113.2(4) yes . . .
F6 C42 F7 105.9(4) yes . . .
F6 C42 C38 112.3(4) yes . . .
F7 C42 C38 111.2(4) yes . . .
F8 C43 F9 105.2(5) yes . . .
F8 C43 F10 106.8(4) yes . . .
F8 C43 C40 113.9(4) yes . . .
F9 C43 F10 106.2(4) yes . . .
F9 C43 C40 111.2(4) yes . . .
F10 C43 C40 112.9(5) yes . . .
C45 C44 C49 115.4(4) yes . . .
C45 C44 B1 123.6(4) yes . . .
C49 C44 B1 120.9(4) yes . . .
C44 C45 C46 122.6(5) yes . . .
C45 C46 C47 120.4(5) yes . . .
C45 C46 C50 119.4(5) yes . . .
C47 C46 C50 120.3(4) yes . . .
C46 C47 C48 117.8(4) yes . . .
C47 C48 C49 121.1(5) yes . . .
C47 C48 C51 117.6(4) yes . . .
C49 C48 C51 121.3(5) yes . . .
C44 C49 C48 122.6(5) yes . . .
F11 C50 F12 105.4(5) yes . . .
F11 C50 F13 104.9(5) yes . . .
F11 C50 C46 111.8(4) yes . . .
F12 C50 F13 107.8(4) yes . . .
F12 C50 C46 112.6(5) yes . . .
F13 C50 C46 113.7(5) yes . . .
F14 C51 F15 119.9(6) yes . . .
F14 C51 F16 104.7(5) yes . . .
F14 C51 F30 23.9(5) yes . . .
F14 C51 F31 99.8(7) yes . . .
F14 C51 F32 86.7(6) yes . . .
F14 C51 C48 112.4(5) yes . . .
F15 C51 F16 94.1(5) yes . . .
F15 C51 F30 99.5(6) yes . . .
F15 C51 F31 25.1(6) yes . . .
F15 C51 F32 110.7(6) yes . . .
F15 C51 C48 112.5(5) yes . . .
F16 C51 F30 121.5(6) yes . . .
F16 C51 F31 115.4(6) yes . . .
F16 C51 F32 19.8(5) yes . . .
F16 C51 C48 111.0(6) yes . . .
F30 C51 F31 77.1(7) yes . . .
F30 C51 F32 106.5(7) yes . . .
F30 C51 C48 115.1(5) yes . . .
F31 C51 F32 128.0(7) yes . . .
F31 C51 C48 112.7(6) yes . . .
F32 C51 C48 111.8(7) yes . . .
C53 C52 C57 115.6(5) yes . . .
C53 C52 B1 122.6(4) yes . . .
C57 C52 B1 121.6(4) yes . . .
C52 C53 C54 122.1(4) yes . . .
C53 C54 C55 120.7(5) yes . . .
C53 C54 C58 118.8(4) yes . . .
C55 C54 C58 120.5(5) yes . . .
C54 C55 C56 118.0(5) yes . . .
C55 C56 C57 120.4(4) yes . . .
C55 C56 C59 117.4(5) yes . . .
C57 C56 C59 122.1(5) yes . . .
C52 C57 C56 123.1(5) yes . . .
F17 C58 F18 105.3(5) yes . . .
F17 C58 F19 106.7(5) yes . . .
F17 C58 C54 113.0(5) yes . . .
F18 C58 F19 106.1(5) yes . . .
F18 C58 C54 111.8(5) yes . . .
F19 C58 C54 113.3(5) yes . . .
F20 C59 F21 112.1(5) yes . . .
F20 C59 F22 101.1(5) yes . . .
F20 C59 F29 23.9(4) yes . . .
F20 C59 C56 111.4(4) yes . . .
F21 C59 F22 107.0(4) yes . . .
F21 C59 F29 91.6(5) yes . . .
F21 C59 C56 111.6(5) yes . . .
F22 C59 F29 120.5(6) yes . . .
F22 C59 C56 113.1(5) yes . . .
F29 C59 C56 110.8(5) yes . . .
C61 C60 C65 115.9(4) yes . . .
C61 C60 B1 120.9(4) yes . . .
C65 C60 B1 122.7(4) yes . . .
C60 C61 C63 122.3(4) yes . . .
C63 C62 C64 118.1(4) yes . . .
C61 C63 C62 120.8(5) yes . . .
C61 C63 C66 119.2(4) yes . . .
C62 C63 C66 119.9(4) yes . . .
C62 C64 C65 120.9(4) yes . . .
C62 C64 C67 118.7(4) yes . . .
C65 C64 C67 120.4(5) yes . . .
C60 C65 C64 122.0(5) yes . . .
F23 C66 F24 106.0(4) yes . . .
F23 C66 F25 105.8(4) yes . . .
F23 C66 C63 112.6(4) yes . . .
F24 C66 F25 106.9(4) yes . . .
F24 C66 C63 112.6(4) yes . . .
F25 C66 C63 112.4(4) yes . . .
F26 C67 F27 105.7(4) yes . . .
F26 C67 F28 106.4(4) yes . . .
F26 C67 C64 111.5(4) yes . . .
F27 C67 F28 107.1(5) yes . . .
F27 C67 C64 113.2(4) yes . . .
F28 C67 C64 112.4(4) yes . . .
C36 B1 C44 112.9(4) yes . . .
C36 B1 C52 104.7(3) yes . . .
C36 B1 C60 111.6(4) yes . . .
C44 B1 C52 111.7(4) yes . . .
C44 B1 C60 103.0(3) yes . . .
C52 B1 C60 113.0(4) yes . . .
C3 C4 H4 119.680 no . . .
C5 C4 H4 119.678 no . . .
C4 C5 H5 120.430 no . . .
C6 C5 H5 120.439 no . . .
C6 C7 H7 120.691 no . . .
C8 C7 H7 120.701 no . . .
C3 C8 H8 119.391 no . . .
C7 C8 H8 119.405 no . . .
C9 C10 H10 119.172 no . . .
C11 C10 H10 119.167 no . . .
C10 C11 H11 120.597 no . . .
C12 C11 H11 120.613 no . . .
C12 C13 H13 119.938 no . . .
C14 C13 H13 119.942 no . . .
C9 C14 H14 119.815 no . . .
C13 C14 H14 119.835 no . . .
C21 C22 H22 120.182 no . . .
C23 C22 H22 120.170 no . . .
C22 C23 H23 120.465 no . . .
C24 C23 H23 120.459 no . . .
C23 C24 H24 120.332 no . . .
C25 C24 H24 120.339 no . . .
N1 C25 H25 119.777 no . . .
C24 C25 H25 119.774 no . . .
C26 C31 H31A 109.467 no . . .
C26 C31 H31B 109.472 no . . .
C26 C31 H31C 109.476 no . . .
H31A C31 H31B 109.470 no . . .
H31A C31 H31C 109.464 no . . .
H31B C31 H31C 109.477 no . . .
C27 C32 H32A 109.470 no . . .
C27 C32 H32B 109.463 no . . .
C27 C32 H32C 109.466 no . . .
H32A C32 H32B 109.470 no . . .
H32A C32 H32C 109.484 no . . .
H32B C32 H32C 109.474 no . . .
C28 C33 H33A 109.467 no . . .
C28 C33 H33B 109.476 no . . .
C28 C33 H33C 109.468 no . . .
H33A C33 H33B 109.466 no . . .
H33A C33 H33C 109.478 no . . .
H33B C33 H33C 109.472 no . . .
C29 C34 H34A 109.481 no . . .
C29 C34 H34B 109.480 no . . .
C29 C34 H34C 109.471 no . . .
H34A C34 H34B 109.474 no . . .
H34A C34 H34C 109.462 no . . .
H34B C34 H34C 109.460 no . . .
C30 C35 H35A 109.478 no . . .
C30 C35 H35B 109.469 no . . .
C30 C35 H35C 109.467 no . . .
H35A C35 H35B 109.478 no . . .
H35A C35 H35C 109.464 no . . .
H35B C35 H35C 109.471 no . . .
C36 C37 H37 118.842 no . . .
C38 C37 H37 118.828 no . . .
C38 C39 H39 121.143 no . . .
C40 C39 H39 121.129 no . . .
C36 C41 H41 118.997 no . . .
C40 C41 H41 118.994 no . . .
C44 C45 H45 118.717 no . . .
C46 C45 H45 118.709 no . . .
C46 C47 H47 121.104 no . . .
C48 C47 H47 121.103 no . . .
C44 C49 H49 118.682 no . . .
C48 C49 H49 118.682 no . . .
C52 C53 H53 118.931 no . . .
C54 C53 H53 118.931 no . . .
C54 C55 H55 121.022 no . . .
C56 C55 H55 121.022 no . . .
C52 C57 H57 118.442 no . . .
C56 C57 H57 118.452 no . . .
C60 C61 H61 118.854 no . . .
C63 C61 H61 118.860 no . . .
C63 C62 H62 120.960 no . . .
C64 C62 H62 120.960 no . . .
C60 C65 H65 119.021 no . . .
C64 C65 H65 119.021 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Ir1 C2 N1 105.9(3) no . . . .
C1 Ir1 C2 C1 0.00(16) no . . . .
C1 Ir1 C2 C9 -121.9(4) no . . . .
C2 Ir1 C1 C2 0.00(16) no . . . .
C2 Ir1 C1 C3 121.0(4) no . . . .
C2 Ir1 C1 C15 -122.4(3) no . . . .
C1 Ir1 C15 C1 0.00(19) no . . . .
C1 Ir1 C15 C16 122.3(5) no . . . .
C1 Ir1 C15 C20 -126.2(4) no . . . .
C15 Ir1 C1 C2 122.4(3) no . . . .
C15 Ir1 C1 C3 -116.6(5) no . . . .
C15 Ir1 C1 C15 0.00(19) no . . . .
C1 Ir1 C20 C15 32.91(17) no . . . .
C1 Ir1 C20 C19 141.1(3) no . . . .
C1 Ir1 C20 C21 -75.7(3) no . . . .
C20 Ir1 C1 C2 88.58(18) no . . . .
C20 Ir1 C1 C3 -150.4(4) no . . . .
C20 Ir1 C1 C15 -33.82(17) no . . . .
C1 Ir1 C26 C27 -157.83(16) no . . . .
C1 Ir1 C26 C30 81.7(3) no . . . .
C1 Ir1 C26 C31 -44.5(5) no . . . .
C26 Ir1 C1 C2 -154.18(18) no . . . .
C26 Ir1 C1 C3 -33.1(5) no . . . .
C26 Ir1 C1 C15 83.4(3) no . . . .
C1 Ir1 C27 C26 54.1(5) no . . . .
C1 Ir1 C27 C28 169.5(4) no . . . .
C1 Ir1 C27 C32 -74.0(7) no . . . .
C27 Ir1 C1 C2 167.9(4) no . . . .
C27 Ir1 C1 C3 -71.1(6) no . . . .
C27 Ir1 C1 C15 45.5(5) no . . . .
C1 Ir1 C29 C28 160.00(18) no . . . .
C1 Ir1 C29 C30 -82.8(4) no . . . .
C1 Ir1 C29 C34 41.4(5) no . . . .
C29 Ir1 C1 C2 -75.3(3) no . . . .
C29 Ir1 C1 C3 45.7(5) no . . . .
C29 Ir1 C1 C15 162.3(2) no . . . .
C1 Ir1 C30 C26 -120.0(3) no . . . .
C1 Ir1 C30 C29 119.3(3) no . . . .
C1 Ir1 C30 C35 1.1(7) no . . . .
C30 Ir1 C1 C2 -115.1(3) no . . . .
C30 Ir1 C1 C3 5.9(5) no . . . .
C30 Ir1 C1 C15 122.5(3) no . . . .
C2 Ir1 C15 C1 36.36(17) no . . . .
C2 Ir1 C15 C16 158.7(4) no . . . .
C2 Ir1 C15 C20 -89.8(2) no . . . .
C15 Ir1 C2 N1 71.1(3) no . . . .
C15 Ir1 C2 C1 -34.85(15) no . . . .
C15 Ir1 C2 C9 -156.7(3) no . . . .
C2 Ir1 C20 C15 75.78(19) no . . . .
C2 Ir1 C20 C19 -176.0(3) no . . . .
C2 Ir1 C20 C21 -32.8(3) no . . . .
C20 Ir1 C2 N1 28.9(2) no . . . .
C20 Ir1 C2 C1 -77.08(16) no . . . .
C20 Ir1 C2 C9 161.0(3) no . . . .
C2 Ir1 C26 C27 150.8(4) no . . . .
C2 Ir1 C26 C30 30.3(6) no . . . .
C2 Ir1 C26 C31 -95.8(5) no . . . .
C26 Ir1 C2 N1 175.5(4) no . . . .
C26 Ir1 C2 C1 69.5(5) no . . . .
C26 Ir1 C2 C9 -52.4(6) no . . . .
C2 Ir1 C27 C26 -149.2(4) no . . . .
C2 Ir1 C27 C28 -33.9(6) no . . . .
C2 Ir1 C27 C32 82.7(6) no . . . .
C27 Ir1 C2 N1 -61.3(5) no . . . .
C27 Ir1 C2 C1 -167.2(4) no . . . .
C27 Ir1 C2 C9 70.9(6) no . . . .
C2 Ir1 C28 C27 166.73(16) no . . . .
C2 Ir1 C28 C29 -81.4(3) no . . . .
C2 Ir1 C28 C33 41.3(5) no . . . .
C28 Ir1 C2 N1 -86.2(3) no . . . .
C28 Ir1 C2 C1 167.84(19) no . . . .
C28 Ir1 C2 C9 46.0(4) no . . . .
C2 Ir1 C29 C28 117.9(3) no . . . .
C2 Ir1 C29 C30 -124.9(3) no . . . .
C2 Ir1 C29 C34 -0.7(5) no . . . .
C29 Ir1 C2 N1 -128.0(3) no . . . .
C29 Ir1 C2 C1 126.11(19) no . . . .
C29 Ir1 C2 C9 4.2(4) no . . . .
C2 Ir1 C30 C26 -166.89(17) no . . . .
C2 Ir1 C30 C29 72.4(3) no . . . .
C2 Ir1 C30 C35 -45.8(7) no . . . .
C30 Ir1 C2 N1 -163.8(3) no . . . .
C30 Ir1 C2 C1 90.3(3) no . . . .
C30 Ir1 C2 C9 -31.6(4) no . . . .
C15 Ir1 C20 C15 -0.0(2) no . . . .
C15 Ir1 C20 C19 108.2(4) no . . . .
C15 Ir1 C20 C21 -108.6(4) no . . . .
C20 Ir1 C15 C1 126.2(4) no . . . .
C20 Ir1 C15 C16 -111.5(5) no . . . .
C20 Ir1 C15 C20 0.0(2) no . . . .
C15 Ir1 C26 C27 -114.1(2) no . . . .
C15 Ir1 C26 C30 125.4(2) no . . . .
C15 Ir1 C26 C31 -0.7(5) no . . . .
C26 Ir1 C15 C1 -120.7(2) no . . . .
C26 Ir1 C15 C16 1.6(4) no . . . .
C26 Ir1 C15 C20 113.1(3) no . . . .
C15 Ir1 C27 C26 87.0(3) no . . . .
C15 Ir1 C27 C28 -157.67(16) no . . . .
C15 Ir1 C27 C32 -41.1(5) no . . . .
C27 Ir1 C15 C1 -161.69(18) no . . . .
C27 Ir1 C15 C16 -39.4(4) no . . . .
C27 Ir1 C15 C20 72.2(3) no . . . .
C15 Ir1 C28 C27 53.6(6) no . . . .
C15 Ir1 C28 C29 165.5(4) no . . . .
C15 Ir1 C28 C33 -71.8(8) no . . . .
C28 Ir1 C15 C1 160.0(5) no . . . .
C28 Ir1 C15 C16 -77.7(6) no . . . .
C28 Ir1 C15 C20 33.8(6) no . . . .
C15 Ir1 C30 C26 -75.7(4) no . . . .
C15 Ir1 C30 C29 163.6(2) no . . . .
C15 Ir1 C30 C35 45.4(7) no . . . .
C30 Ir1 C15 C1 -83.1(4) no . . . .
C30 Ir1 C15 C16 39.2(5) no . . . .
C30 Ir1 C15 C20 150.7(3) no . . . .
C20 Ir1 C26 C27 -68.6(3) no . . . .
C20 Ir1 C26 C30 170.90(17) no . . . .
C20 Ir1 C26 C31 44.7(5) no . . . .
C26 Ir1 C20 C15 -90.3(3) no . . . .
C26 Ir1 C20 C19 17.9(4) no . . . .
C26 Ir1 C20 C21 161.1(3) no . . . .
C20 Ir1 C27 C26 126.55(19) no . . . .
C20 Ir1 C27 C28 -118.14(18) no . . . .
C20 Ir1 C27 C32 -1.5(5) no . . . .
C27 Ir1 C20 C15 -125.3(2) no . . . .
C27 Ir1 C20 C19 -17.1(3) no . . . .
C27 Ir1 C20 C21 126.1(3) no . . . .
C20 Ir1 C28 C27 78.0(3) no . . . .
C20 Ir1 C28 C29 -170.10(18) no . . . .
C20 Ir1 C28 C33 -47.4(6) no . . . .
C28 Ir1 C20 C15 -165.5(3) no . . . .
C28 Ir1 C20 C19 -57.3(4) no . . . .
C28 Ir1 C20 C21 85.8(4) no . . . .
C20 Ir1 C29 C28 23.2(7) no . . . .
C20 Ir1 C29 C30 140.4(5) no . . . .
C20 Ir1 C29 C34 -95.4(7) no . . . .
C29 Ir1 C20 C15 177.8(5) no . . . .
C29 Ir1 C20 C19 -74.0(7) no . . . .
C29 Ir1 C20 C21 69.2(7) no . . . .
C20 Ir1 C30 C26 -20.1(7) no . . . .
C20 Ir1 C30 C29 -140.8(4) no . . . .
C20 Ir1 C30 C35 101.0(7) no . . . .
C30 Ir1 C20 C15 -76.7(6) no . . . .
C30 Ir1 C20 C19 31.6(7) no . . . .
C30 Ir1 C20 C21 174.7(4) no . . . .
C26 Ir1 C27 C26 0.0(2) no . . . .
C26 Ir1 C27 C28 115.3(4) no . . . .
C26 Ir1 C27 C32 -128.1(6) no . . . .
C27 Ir1 C26 C27 0.0(2) no . . . .
C27 Ir1 C26 C30 -120.5(4) no . . . .
C27 Ir1 C26 C31 113.4(5) no . . . .
C26 Ir1 C28 C27 -37.2(2) no . . . .
C26 Ir1 C28 C29 74.7(3) no . . . .
C26 Ir1 C28 C33 -162.6(6) no . . . .
C28 Ir1 C26 C27 40.4(2) no . . . .
C28 Ir1 C26 C30 -80.1(3) no . . . .
C28 Ir1 C26 C31 153.7(5) no . . . .
C26 Ir1 C29 C28 -82.7(3) no . . . .
C26 Ir1 C29 C30 34.5(3) no . . . .
C26 Ir1 C29 C34 158.7(5) no . . . .
C29 Ir1 C26 C27 85.4(3) no . . . .
C29 Ir1 C26 C30 -35.1(3) no . . . .
C29 Ir1 C26 C31 -161.2(5) no . . . .
C26 Ir1 C30 C26 -0.0(3) no . . . .
C26 Ir1 C30 C29 -120.7(5) no . . . .
C26 Ir1 C30 C35 121.1(7) no . . . .
C30 Ir1 C26 C27 120.5(4) no . . . .
C30 Ir1 C26 C30 0.0(3) no . . . .
C30 Ir1 C26 C31 -126.2(6) no . . . .
C27 Ir1 C28 C27 0.0(2) no . . . .
C27 Ir1 C28 C29 111.9(4) no . . . .
C27 Ir1 C28 C33 -125.4(6) no . . . .
C28 Ir1 C27 C26 -115.3(4) no . . . .
C28 Ir1 C27 C28 0.0(3) no . . . .
C28 Ir1 C27 C32 116.6(6) no . . . .
C27 Ir1 C29 C28 -41.3(3) no . . . .
C27 Ir1 C29 C30 75.9(3) no . . . .
C27 Ir1 C29 C34 -159.9(5) no . . . .
C29 Ir1 C27 C26 -74.2(3) no . . . .
C29 Ir1 C27 C28 41.1(2) no . . . .
C29 Ir1 C27 C32 157.7(5) no . . . .
C27 Ir1 C30 C26 35.9(3) no . . . .
C27 Ir1 C30 C29 -84.7(3) no . . . .
C27 Ir1 C30 C35 157.0(7) no . . . .
C30 Ir1 C27 C26 -34.2(3) no . . . .
C30 Ir1 C27 C28 81.1(3) no . . . .
C30 Ir1 C27 C32 -162.3(5) no . . . .
C28 Ir1 C29 C28 0.0(3) no . . . .
C28 Ir1 C29 C30 117.2(5) no . . . .
C28 Ir1 C29 C34 -118.6(6) no . . . .
C29 Ir1 C28 C27 -111.9(5) no . . . .
C29 Ir1 C28 C29 0.0(3) no . . . .
C29 Ir1 C28 C33 122.7(7) no . . . .
C28 Ir1 C30 C26 81.2(3) no . . . .
C28 Ir1 C30 C29 -39.5(3) no . . . .
C28 Ir1 C30 C35 -157.7(7) no . . . .
C30 Ir1 C28 C27 -76.4(3) no . . . .
C30 Ir1 C28 C29 35.4(3) no . . . .
C30 Ir1 C28 C33 158.1(6) no . . . .
C29 Ir1 C30 C26 120.7(5) no . . . .
C29 Ir1 C30 C29 -0.0(3) no . . . .
C29 Ir1 C30 C35 -118.2(8) no . . . .
C30 Ir1 C29 C28 -117.2(5) no . . . .
C30 Ir1 C29 C30 -0.0(3) no . . . .
C30 Ir1 C29 C34 124.2(7) no . . . .
F30 F14 C51 F15 34.0(11) no . . . .
F30 F14 C51 F16 137.7(10) no . . . .
F30 F14 C51 F30 -0.0(9) no . . . .
F30 F14 C51 F31 18.0(10) no . . . .
F30 F14 C51 F32 146.0(10) no . . . .
F30 F14 C51 C48 -101.7(11) no . . . .
C51 F14 F30 F31 -17.8(10) no . . . .
C51 F14 F30 C51 0.0(2) no . . . .
F31 F15 C51 F14 -39.9(13) no . . . .
F31 F15 C51 F16 -149.5(12) no . . . .
F31 F15 C51 F30 -26.6(12) no . . . .
F31 F15 C51 F31 0.0(11) no . . . .
F31 F15 C51 F32 -138.4(12) no . . . .
F31 F15 C51 C48 95.7(12) no . . . .
C51 F15 F31 F30 24.5(11) no . . . .
C51 F15 F31 C51 0.0(2) no . . . .
F32 F16 C51 F14 25.4(17) no . . . .
F32 F16 C51 F15 147.8(16) no . . . .
F32 F16 C51 F30 44.0(17) no . . . .
F32 F16 C51 F31 134.1(16) no . . . .
F32 F16 C51 C48 -96.1(16) no . . . .
C51 F16 F32 C51 0.0(3) no . . . .
F29 F20 C59 F21 32.7(9) no . . . .
F29 F20 C59 F22 146.4(9) no . . . .
F29 F20 C59 F29 0.0(8) no . . . .
F29 F20 C59 C56 -93.2(9) no . . . .
C59 F20 F29 C59 -0.00(19) no . . . .
F20 F29 C59 F20 0.0(5) no . . . .
F20 F29 C59 F21 -150.0(9) no . . . .
F20 F29 C59 F22 -39.1(10) no . . . .
F20 F29 C59 C56 96.2(9) no . . . .
F14 F30 F31 F15 -8(3) no . . . .
F14 F30 F31 C51 22.6(14) no . . . .
F14 F30 C51 F14 -0.0(6) no . . . .
F14 F30 C51 F15 -150.6(10) no . . . .
F14 F30 C51 F16 -49.8(12) no . . . .
F14 F30 C51 F31 -161.8(11) no . . . .
F14 F30 C51 F32 -35.6(11) no . . . .
F14 F30 C51 C48 88.9(10) no . . . .
F31 F30 C51 F14 161.8(10) no . . . .
F31 F30 C51 F15 11.2(5) no . . . .
F31 F30 C51 F16 112.1(7) no . . . .
F31 F30 C51 F31 0.0(5) no . . . .
F31 F30 C51 F32 126.3(6) no . . . .
F31 F30 C51 C48 -109.3(6) no . . . .
C51 F30 F31 F15 -30.9(14) no . . . .
C51 F30 F31 C51 0.0(3) no . . . .
F15 F31 C51 F14 145.7(11) no . . . .
F15 F31 C51 F15 0.0(6) no . . . .
F15 F31 C51 F16 34.1(13) no . . . .
F15 F31 C51 F30 153.1(12) no . . . .
F15 F31 C51 F32 52.1(14) no . . . .
F15 F31 C51 C48 -94.9(11) no . . . .
F30 F31 C51 F14 -7.4(4) no . . . .
F30 F31 C51 F15 -153.1(11) no . . . .
F30 F31 C51 F16 -118.9(6) no . . . .
F30 F31 C51 F30 0.0(4) no . . . .
F30 F31 C51 F32 -100.9(8) no . . . .
F30 F31 C51 C48 112.1(6) no . . . .
F16 F32 C51 F14 -155.5(16) no . . . .
F16 F32 C51 F15 -34.6(17) no . . . .
F16 F32 C51 F30 -141.8(15) no . . . .
F16 F32 C51 F31 -55.5(19) no . . . .
F16 F32 C51 C48 91.7(16) no . . . .
C2 N1 C21 C20 -6.4(5) no . . . .
C2 N1 C21 C22 179.7(3) no . . . .
C21 N1 C2 Ir1 -21.8(4) no . . . .
C21 N1 C2 C1 55.5(5) no . . . .
C21 N1 C2 C9 -156.9(3) no . . . .
C2 N1 C25 C24 -179.9(3) no . . . .
C25 N1 C2 Ir1 163.1(3) no . . . .
C25 N1 C2 C1 -119.6(4) no . . . .
C25 N1 C2 C9 28.0(5) no . . . .
C21 N1 C25 C24 5.3(6) no . . . .
C25 N1 C21 C20 168.8(4) no . . . .
C25 N1 C21 C22 -5.2(6) no . . . .
Ir1 C1 C2 Ir1 0.0 no . . . .
Ir1 C1 C2 N1 -107.7(3) no . . . .
Ir1 C1 C2 C9 110.6(4) no . . . .
Ir1 C1 C3 C4 8.1(6) no . . . .
Ir1 C1 C3 C8 -174.5(3) no . . . .
Ir1 C1 C15 Ir1 0.0 no . . . .
Ir1 C1 C15 C16 -122.0(4) no . . . .
Ir1 C1 C15 C20 56.2(3) no . . . .
C2 C1 C3 C4 101.0(5) no . . . .
C2 C1 C3 C8 -81.6(5) no . . . .
C3 C1 C2 Ir1 -126.1(5) no . . . .
C3 C1 C2 N1 126.2(4) no . . . .
C3 C1 C2 C9 -15.5(7) no . . . .
C2 C1 C15 Ir1 -57.1(3) no . . . .
C2 C1 C15 C16 -179.1(4) no . . . .
C2 C1 C15 C20 -0.9(5) no . . . .
C15 C1 C2 Ir1 58.5(3) no . . . .
C15 C1 C2 N1 -49.2(5) no . . . .
C15 C1 C2 C9 169.1(4) no . . . .
C3 C1 C15 Ir1 127.2(4) no . . . .
C3 C1 C15 C16 5.2(7) no . . . .
C3 C1 C15 C20 -176.6(4) no . . . .
C15 C1 C3 C4 -84.1(5) no . . . .
C15 C1 C3 C8 93.3(5) no . . . .
Ir1 C2 C9 C10 -81.9(4) no . . . .
Ir1 C2 C9 C14 96.0(5) no . . . .
N1 C2 C9 C10 50.8(5) no . . . .
N1 C2 C9 C14 -131.3(4) no . . . .
C1 C2 C9 C10 -167.5(4) no . . . .
C1 C2 C9 C14 10.4(7) no . . . .
C1 C3 C4 C5 178.8(4) no . . . .
C1 C3 C8 C7 -177.8(4) no . . . .
C4 C3 C8 C7 -0.3(6) no . . . .
C8 C3 C4 C5 1.4(7) no . . . .
C3 C4 C5 C6 -1.5(8) no . . . .
C4 C5 C6 Cl1 -178.5(4) no . . . .
C4 C5 C6 C7 0.5(7) no . . . .
Cl1 C6 C7 C8 179.5(3) no . . . .
C5 C6 C7 C8 0.5(7) no . . . .
C6 C7 C8 C3 -0.6(6) no . . . .
C2 C9 C10 C11 178.5(4) no . . . .
C2 C9 C14 C13 -177.9(4) no . . . .
C10 C9 C14 C13 0.0(7) no . . . .
C14 C9 C10 C11 0.5(7) no . . . .
C9 C10 C11 C12 -0.4(7) no . . . .
C10 C11 C12 Cl2 -179.9(4) no . . . .
C10 C11 C12 C13 -0.2(7) no . . . .
Cl2 C12 C13 C14 -179.7(3) no . . . .
C11 C12 C13 C14 0.7(8) no . . . .
C12 C13 C14 C9 -0.6(8) no . . . .
Ir1 C15 C16 F1 -99.0(5) no . . . .
Ir1 C15 C16 C17 81.6(5) no . . . .
Ir1 C15 C20 Ir1 0.0 no . . . .
Ir1 C15 C20 C19 -114.2(3) no . . . .
Ir1 C15 C20 C21 106.3(3) no . . . .
C1 C15 C16 F1 -6.8(7) no . . . .
C1 C15 C16 C17 173.9(4) no . . . .
C1 C15 C20 Ir1 -56.2(3) no . . . .
C1 C15 C20 C19 -170.4(4) no . . . .
C1 C15 C20 C21 50.1(5) no . . . .
C16 C15 C20 Ir1 122.2(4) no . . . .
C16 C15 C20 C19 8.0(6) no . . . .
C16 C15 C20 C21 -131.5(4) no . . . .
C20 C15 C16 F1 175.1(4) no . . . .
C20 C15 C16 C17 -4.3(6) no . . . .
F1 C16 C17 F2 -0.5(7) no . . . .
F1 C16 C17 C18 178.3(4) no . . . .
C15 C16 C17 F2 178.9(4) no . . . .
C15 C16 C17 C18 -2.3(7) no . . . .
F2 C17 C18 F3 5.4(6) no . . . .
F2 C17 C18 C19 -176.3(4) no . . . .
C16 C17 C18 F3 -173.4(4) no . . . .
C16 C17 C18 C19 4.9(7) no . . . .
F3 C18 C19 F4 -3.5(7) no . . . .
F3 C18 C19 C20 177.7(4) no . . . .
C17 C18 C19 F4 178.3(4) no . . . .
C17 C18 C19 C20 -0.6(7) no . . . .
F4 C19 C20 Ir1 95.3(4) no . . . .
F4 C19 C20 C15 175.4(3) no . . . .
F4 C19 C20 C21 -46.3(5) no . . . .
C18 C19 C20 Ir1 -85.8(5) no . . . .
C18 C19 C20 C15 -5.7(6) no . . . .
C18 C19 C20 C21 132.6(5) no . . . .
Ir1 C20 C21 N1 31.4(4) no . . . .
Ir1 C20 C21 C22 -155.2(3) no . . . .
C15 C20 C21 N1 -45.6(4) no . . . .
C15 C20 C21 C22 127.8(4) no . . . .
C19 C20 C21 N1 175.7(3) no . . . .
C19 C20 C21 C22 -10.9(6) no . . . .
N1 C21 C22 C23 0.6(6) no . . . .
C20 C21 C22 C23 -172.3(4) no . . . .
C21 C22 C23 C24 3.7(6) no . . . .
C22 C23 C24 C25 -3.6(6) no . . . .
C23 C24 C25 N1 -0.9(6) no . . . .
Ir1 C26 C27 Ir1 0.0 no . . . .
Ir1 C26 C27 C28 -61.8(3) no . . . .
Ir1 C26 C27 C32 124.9(5) no . . . .
Ir1 C26 C30 Ir1 -0.0 no . . . .
Ir1 C26 C30 C29 59.3(4) no . . . .
Ir1 C26 C30 C35 -129.2(5) no . . . .
C27 C26 C30 Ir1 -60.0(4) no . . . .
C27 C26 C30 C29 -0.7(7) no . . . .
C27 C26 C30 C35 170.9(5) no . . . .
C30 C26 C27 Ir1 62.1(5) no . . . .
C30 C26 C27 C28 0.2(6) no . . . .
C30 C26 C27 C32 -173.0(5) no . . . .
C31 C26 C27 Ir1 -119.1(5) no . . . .
C31 C26 C27 C28 179.1(5) no . . . .
C31 C26 C27 C32 5.8(8) no . . . .
C31 C26 C30 Ir1 121.4(6) no . . . .
C31 C26 C30 C29 -179.3(5) no . . . .
C31 C26 C30 C35 -7.8(9) no . . . .
Ir1 C27 C28 Ir1 0.0 no . . . .
Ir1 C27 C28 C29 -64.7(3) no . . . .
Ir1 C27 C28 C33 124.0(6) no . . . .
C26 C27 C28 Ir1 64.9(4) no . . . .
C26 C27 C28 C29 0.2(6) no . . . .
C26 C27 C28 C33 -171.2(5) no . . . .
C32 C27 C28 Ir1 -121.3(6) no . . . .
C32 C27 C28 C29 174.0(5) no . . . .
C32 C27 C28 C33 2.7(9) no . . . .
Ir1 C28 C29 Ir1 0.0 no . . . .
Ir1 C28 C29 C30 -65.3(4) no . . . .
Ir1 C28 C29 C34 122.3(6) no . . . .
C27 C28 C29 Ir1 64.6(4) no . . . .
C27 C28 C29 C30 -0.6(6) no . . . .
C27 C28 C29 C34 -173.1(5) no . . . .
C33 C28 C29 Ir1 -123.7(7) no . . . .
C33 C28 C29 C30 171.0(6) no . . . .
C33 C28 C29 C34 -1.5(10) no . . . .
Ir1 C29 C30 Ir1 0.0 no . . . .
Ir1 C29 C30 C26 -60.8(4) no . . . .
Ir1 C29 C30 C35 127.7(6) no . . . .
C28 C29 C30 Ir1 61.6(4) no . . . .
C28 C29 C30 C26 0.8(7) no . . . .
C28 C29 C30 C35 -170.8(5) no . . . .
C34 C29 C30 Ir1 -126.1(7) no . . . .
C34 C29 C30 C26 173.2(6) no . . . .
C34 C29 C30 C35 1.6(10) no . . . .
C37 C36 C41 C40 -3.6(7) no . . . .
C41 C36 C37 C38 1.0(7) no . . . .
C37 C36 B1 C44 154.7(4) no . . . .
C37 C36 B1 C52 -83.5(5) no . . . .
C37 C36 B1 C60 39.2(6) no . . . .
B1 C36 C37 C38 175.9(4) no . . . .
C41 C36 B1 C44 -30.7(6) no . . . .
C41 C36 B1 C52 91.1(5) no . . . .
C41 C36 B1 C60 -146.2(4) no . . . .
B1 C36 C41 C40 -178.4(4) no . . . .
C36 C37 C38 C39 2.3(7) no . . . .
C36 C37 C38 C42 179.6(4) no . . . .
C37 C38 C39 C40 -2.9(7) no . . . .
C37 C38 C42 F5 24.6(6) no . . . .
C37 C38 C42 F6 146.0(5) no . . . .
C37 C38 C42 F7 -95.6(6) no . . . .
C39 C38 C42 F5 -158.0(4) no . . . .
C39 C38 C42 F6 -36.6(7) no . . . .
C39 C38 C42 F7 81.9(5) no . . . .
C42 C38 C39 C40 179.6(4) no . . . .
C38 C39 C40 C41 0.4(7) no . . . .
C38 C39 C40 C43 176.2(4) no . . . .
C39 C40 C41 C36 2.9(7) no . . . .
C39 C40 C43 F8 19.7(7) no . . . .
C39 C40 C43 F9 -99.0(5) no . . . .
C39 C40 C43 F10 141.8(5) no . . . .
C41 C40 C43 F8 -164.5(5) no . . . .
C41 C40 C43 F9 76.8(6) no . . . .
C41 C40 C43 F10 -42.4(6) no . . . .
C43 C40 C41 C36 -172.9(4) no . . . .
C45 C44 C49 C48 -0.0(6) no . . . .
C49 C44 C45 C46 -2.1(6) no . . . .
C45 C44 B1 C36 -26.3(5) no . . . .
C45 C44 B1 C52 -144.0(4) no . . . .
C45 C44 B1 C60 94.3(4) no . . . .
B1 C44 C45 C46 -178.2(3) no . . . .
C49 C44 B1 C36 157.8(4) no . . . .
C49 C44 B1 C52 40.0(5) no . . . .
C49 C44 B1 C60 -81.6(5) no . . . .
B1 C44 C49 C48 176.2(3) no . . . .
C44 C45 C46 C47 1.7(6) no . . . .
C44 C45 C46 C50 -178.1(3) no . . . .
C45 C46 C47 C48 0.9(6) no . . . .
C45 C46 C50 F11 -69.2(5) no . . . .
C45 C46 C50 F12 49.2(6) no . . . .
C45 C46 C50 F13 172.2(4) no . . . .
C47 C46 C50 F11 111.0(5) no . . . .
C47 C46 C50 F12 -130.5(4) no . . . .
C47 C46 C50 F13 -7.6(6) no . . . .
C50 C46 C47 C48 -179.4(4) no . . . .
C46 C47 C48 C49 -2.9(6) no . . . .
C46 C47 C48 C51 178.4(4) no . . . .
C47 C48 C49 C44 2.6(6) no . . . .
C47 C48 C51 F14 -156.5(4) no . . . .
C47 C48 C51 F15 64.5(6) no . . . .
C47 C48 C51 F16 -39.6(6) no . . . .
C47 C48 C51 F30 177.6(4) no . . . .
C47 C48 C51 F31 91.6(6) no . . . .
C47 C48 C51 F32 -60.8(5) no . . . .
C49 C48 C51 F14 24.8(6) no . . . .
C49 C48 C51 F15 -114.2(5) no . . . .
C49 C48 C51 F16 141.8(4) no . . . .
C49 C48 C51 F30 -1.1(6) no . . . .
C49 C48 C51 F31 -87.0(5) no . . . .
C49 C48 C51 F32 120.5(5) no . . . .
C51 C48 C49 C44 -178.8(4) no . . . .
C53 C52 C57 C56 1.2(6) no . . . .
C57 C52 C53 C54 -2.7(6) no . . . .
C53 C52 B1 C36 87.7(4) no . . . .
C53 C52 B1 C44 -149.8(4) no . . . .
C53 C52 B1 C60 -34.1(5) no . . . .
B1 C52 C53 C54 -177.4(3) no . . . .
C57 C52 B1 C36 -86.7(4) no . . . .
C57 C52 B1 C44 35.8(5) no . . . .
C57 C52 B1 C60 151.5(4) no . . . .
B1 C52 C57 C56 176.0(3) no . . . .
C52 C53 C54 C55 1.7(6) no . . . .
C52 C53 C54 C58 -176.8(4) no . . . .
C53 C54 C55 C56 0.8(6) no . . . .
C53 C54 C58 F17 -62.8(5) no . . . .
C53 C54 C58 F18 55.8(6) no . . . .
C53 C54 C58 F19 175.6(4) no . . . .
C55 C54 C58 F17 118.7(5) no . . . .
C55 C54 C58 F18 -122.7(5) no . . . .
C55 C54 C58 F19 -2.9(6) no . . . .
C58 C54 C55 C56 179.3(4) no . . . .
C54 C55 C56 C57 -2.2(6) no . . . .
C54 C55 C56 C59 -179.1(4) no . . . .
C55 C56 C57 C52 1.2(6) no . . . .
C55 C56 C59 F20 62.6(5) no . . . .
C55 C56 C59 F21 -63.5(6) no . . . .
C55 C56 C59 F22 175.7(4) no . . . .
C55 C56 C59 F29 37.0(6) no . . . .
C57 C56 C59 F20 -114.2(5) no . . . .
C57 C56 C59 F21 119.7(5) no . . . .
C57 C56 C59 F22 -1.1(6) no . . . .
C57 C56 C59 F29 -139.8(4) no . . . .
C59 C56 C57 C52 177.9(4) no . . . .
C61 C60 C65 C64 -0.6(6) no . . . .
C65 C60 C61 C63 -0.7(6) no . . . .
C61 C60 B1 C36 39.6(5) no . . . .
C61 C60 B1 C44 -81.8(4) no . . . .
C61 C60 B1 C52 157.4(4) no . . . .
B1 C60 C61 C63 172.0(3) no . . . .
C65 C60 B1 C36 -148.2(4) no . . . .
C65 C60 B1 C44 90.4(5) no . . . .
C65 C60 B1 C52 -30.4(5) no . . . .
B1 C60 C65 C64 -173.2(4) no . . . .
C60 C61 C63 C62 1.1(6) no . . . .
C60 C61 C63 C66 -177.9(4) no . . . .
C63 C62 C64 C65 -1.1(6) no . . . .
C63 C62 C64 C67 179.9(4) no . . . .
C64 C62 C63 C61 -0.2(6) no . . . .
C64 C62 C63 C66 178.8(4) no . . . .
C61 C63 C66 F23 -166.7(4) no . . . .
C61 C63 C66 F24 -46.9(6) no . . . .
C61 C63 C66 F25 74.0(5) no . . . .
C62 C63 C66 F23 14.3(6) no . . . .
C62 C63 C66 F24 134.1(4) no . . . .
C62 C63 C66 F25 -105.0(5) no . . . .
C62 C64 C65 C60 1.5(6) no . . . .
C62 C64 C67 F26 -42.2(6) no . . . .
C62 C64 C67 F27 -161.2(4) no . . . .
C62 C64 C67 F28 77.2(5) no . . . .
C65 C64 C67 F26 138.8(4) no . . . .
C65 C64 C67 F27 19.8(6) no . . . .
C65 C64 C67 F28 -101.7(5) no . . . .
C67 C64 C65 C60 -179.5(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 F2 2.689(4) no . .
F1 C1 2.978(5) no . .
F1 C3 2.818(5) no . .
F1 C4 3.107(6) no . .
F1 C8 3.319(6) no . .
F2 F3 2.677(5) no . .
F2 C19 3.588(5) no . .
F3 F4 2.719(4) no . .
F4 C21 2.923(6) no . .
F4 C22 2.974(7) no . .
F4 C32 3.279(8) no . .
F5 C37 2.785(5) no . .
F5 C39 3.597(6) no . .
F6 C37 3.581(5) no . .
F6 C39 2.771(6) no . .
F7 C37 3.255(6) no . .
F7 C39 3.100(5) no . .
F8 C39 2.751(6) no . .
F9 C39 3.263(6) no . .
F9 C41 3.068(6) no . .
F10 C39 3.556(6) no . .
F10 C41 2.831(5) no . .
F11 C45 3.022(7) no . .
F11 C47 3.370(7) no . .
F12 C45 2.877(6) no . .
F12 C47 3.499(6) no . .
F13 C47 2.734(7) no . .
F14 C47 3.590(8) no . .
F14 C49 2.775(7) no . .
F15 C47 2.948(8) no . .
F15 C49 3.387(7) no . .
F16 C47 2.753(8) no . .
F16 C49 3.552(7) no . .
F17 C53 2.982(7) no . .
F17 C55 3.422(6) no . .
F18 C53 2.909(7) no . .
F18 C55 3.435(6) no . .
F19 C55 2.732(7) no . .
F20 C55 2.951(7) no . .
F20 C57 3.425(8) no . .
F21 C55 2.942(5) no . .
F21 C57 3.437(6) no . .
F22 C57 2.760(5) no . .
F23 C62 2.725(6) no . .
F24 C61 2.865(6) no . .
F24 C62 3.516(6) no . .
F25 C61 3.066(6) no . .
F25 C62 3.320(6) no . .
F26 C62 2.804(6) no . .
F26 C65 3.544(5) no . .
F27 C65 2.764(6) no . .
F28 C62 3.078(6) no . .
F28 C65 3.305(5) no . .
F29 C55 2.740(10) no . .
F29 C57 3.549(11) no . .
F30 C49 2.781(10) no . .
F31 C47 3.190(14) no . .
F31 C49 3.200(12) no . .
F32 C47 2.948(11) no . .
F32 C49 3.480(10) no . .
N1 C10 2.935(5) no . .
N1 C15 2.786(6) no . .
N1 C23 2.747(6) no . .
C1 C14 3.171(6) no . .
C1 C21 2.897(6) no . .
C1 C25 3.540(7) no . .
C2 C8 3.446(6) no . .
C3 C6 2.767(7) no . .
C3 C9 3.290(6) no . .
C3 C14 3.140(6) no . .
C3 C16 3.108(7) no . .
C4 C7 2.770(8) no . .
C4 C15 3.398(7) no . .
C4 C35 3.371(10) no . .
C5 C8 2.764(7) no . .
C8 C14 3.571(6) no . .
C8 C15 3.430(7) no . .
C9 C12 2.781(6) no . .
C9 C25 2.878(6) no . .
C9 C34 3.402(9) no . .
C10 C13 2.754(7) no . .
C10 C25 3.040(6) no . .
C10 C34 3.340(10) no . .
C11 C14 2.779(6) no . .
C15 C18 2.827(7) no . .
C16 C19 2.799(7) no . .
C17 C20 2.847(6) no . .
C19 C22 3.000(7) no . .
C19 C32 3.329(9) no . .
C21 C24 2.754(7) no . .
C22 C25 2.747(7) no . .
C31 C32 3.143(12) no . .
C31 C35 3.205(12) no . .
C32 C33 3.244(13) no . .
C33 C34 3.217(16) no . .
C34 C35 3.101(13) no . .
C36 C39 2.852(6) no . .
C36 C45 3.139(6) no . .
C36 C53 3.411(7) no . .
C36 C57 3.392(7) no . .
C36 C61 3.127(5) no . .
C37 C40 2.749(6) no . .
C37 C52 3.356(7) no . .
C37 C60 3.131(6) no . .
C37 C61 3.255(5) no . .
C38 C41 2.754(6) no . .
C41 C44 3.134(6) no . .
C41 C45 3.084(6) no . .
C41 C52 3.446(7) no . .
C44 C47 2.854(6) no . .
C44 C57 3.115(7) no . .
C44 C61 3.311(6) no . .
C44 C65 3.423(6) no . .
C45 C48 2.746(7) no . .
C45 C60 3.468(6) no . .
C46 C49 2.752(7) no . .
C49 C52 3.130(6) no . .
C49 C57 3.219(6) no . .
C49 C60 3.309(6) no . .
C52 C55 2.854(7) no . .
C52 C65 3.145(6) no . .
C53 C56 2.758(6) no . .
C53 C60 3.154(7) no . .
C53 C65 3.164(6) no . .
C54 C57 2.747(7) no . .
C60 C62 2.850(6) no . .
C61 C64 2.752(6) no . .
C63 C65 2.755(7) no . .
Cl1 F11 3.319(4) no . .
Cl1 F25 3.590(3) no . .
Cl2 F5 3.376(4) no . 2_775
Cl2 F7 3.017(3) no . 2_775
Cl2 F17 3.561(6) no . 1_655
Cl2 F19 3.452(5) no . 1_655
Cl2 C14 3.534(5) no . 2_775
F1 F8 3.491(5) no . 2_676
F1 F10 2.948(5) no . 2_676
F1 C31 3.345(9) no . 2_776
F2 F13 3.429(5) no . 1_565
F2 F21 2.906(5) no . 2_676
F2 F22 3.224(4) no . 2_676
F2 C5 3.355(7) no . 2_776
F2 C59 3.491(6) no . 2_676
F3 F3 3.178(5) no . 2_786
F3 F4 3.442(5) no . 2_786
F3 F11 3.190(5) no . 1_565
F3 F13 3.494(6) no . 1_565
F3 F21 3.280(4) no . 2_676
F3 F22 2.997(4) no . 2_676
F4 F3 3.442(5) no . 2_786
F4 F11 3.324(4) no . 1_565
F4 F20 2.880(6) no . 1_665
F4 F21 3.515(5) no . 1_665
F4 F22 3.247(5) no . 1_665
F4 F29 2.987(8) no . 1_665
F4 C59 3.467(6) no . 1_665
F5 Cl2 3.376(4) no . 2_775
F5 C29 3.544(7) no . 1_455
F5 C34 3.433(9) no . 1_455
F6 F9 3.599(6) no . 2_676
F6 F15 2.815(7) no . 1_565
F6 F30 3.366(10) no . 1_565
F6 F31 2.729(12) no . 1_565
F6 C26 3.134(6) no . 1_455
F6 C27 2.905(6) no . 1_455
F6 C28 2.907(8) no . 1_455
F6 C29 3.151(8) no . 1_455
F6 C30 3.267(7) no . 1_455
F6 C32 3.498(7) no . 1_455
F6 C33 3.471(10) no . 1_455
F7 Cl2 3.017(3) no . 2_775
F7 F14 3.478(6) no . 1_565
F7 F15 3.097(6) no . 1_565
F7 F16 2.873(7) no . 1_565
F7 F30 3.472(9) no . 1_565
F7 F31 3.265(10) no . 1_565
F7 F32 2.943(11) no . 1_565
F7 C7 3.168(6) no . .
F7 C8 3.115(6) no . .
F7 C51 3.425(6) no . 1_565
F8 F1 3.491(5) no . 2_676
F8 C7 3.099(5) no . 2_676
F8 C8 3.329(5) no . 2_676
F8 C31 3.529(9) no . 1_455
F8 C39 3.489(7) no . 2_676
F9 F6 3.599(6) no . 2_676
F9 F15 2.776(7) no . 2_666
F9 F31 3.232(12) no . 2_666
F9 C39 3.591(7) no . 2_676
F10 F1 2.948(5) no . 2_676
F10 F15 3.419(7) no . 2_666
F10 F16 3.300(7) no . 2_666
F10 C16 3.372(6) no . 2_676
F10 C47 3.529(6) no . 2_666
F11 Cl1 3.319(4) no . .
F11 F3 3.190(5) no . 1_545
F11 F4 3.324(4) no . 1_545
F11 C18 3.282(6) no . 1_545
F11 C19 3.385(5) no . 1_545
F12 F15 3.454(6) no . 2_666
F12 F31 3.503(11) no . 2_666
F13 F2 3.429(5) no . 1_545
F13 F3 3.494(6) no . 1_545
F13 F22 3.186(6) no . 2_666
F13 C17 3.342(6) no . 1_545
F13 C18 3.321(6) no . 1_545
F14 F7 3.478(6) no . 1_545
F14 F18 3.266(8) no . 2_665
F14 F19 3.513(6) no . 2_665
F14 C24 3.487(8) no . 1_545
F15 F6 2.815(7) no . 1_545
F15 F7 3.097(6) no . 1_545
F15 F9 2.776(7) no . 2_666
F15 F10 3.419(7) no . 2_666
F15 F12 3.454(6) no . 2_666
F15 C42 3.561(8) no . 1_545
F16 F7 2.873(7) no . 1_545
F16 F10 3.300(7) no . 2_666
F16 N1 3.591(7) no . 1_545
F16 C8 3.456(7) no . 1_545
F16 C25 3.458(7) no . 1_545
F17 Cl2 3.561(6) no . 1_455
F17 C12 3.550(7) no . 1_455
F17 C34 3.313(11) no . 1_455
F18 F14 3.266(8) no . 2_665
F18 F30 3.267(10) no . 2_665
F19 Cl2 3.452(5) no . 1_455
F19 F14 3.513(6) no . 2_665
F19 F23 3.293(5) no . 1_455
F19 C13 3.567(6) no . 1_455
F20 F4 2.880(6) no . 1_445
F20 F26 3.053(7) no . 2_665
F20 F27 3.002(6) no . 2_665
F20 F28 3.574(7) no . 2_665
F20 C67 3.460(7) no . 2_665
F21 F2 2.906(5) no . 2_676
F21 F3 3.280(4) no . 2_676
F21 F4 3.515(5) no . 1_445
F21 F25 3.000(5) no . 1_455
F21 C5 3.429(6) no . 1_455
F22 F2 3.224(4) no . 2_676
F22 F3 2.997(4) no . 2_676
F22 F4 3.247(5) no . 1_445
F22 F13 3.186(6) no . 2_666
F23 F19 3.293(5) no . 1_655
F23 F28 2.819(4) no . 2_765
F23 C13 3.442(6) no . .
F23 C24 3.521(5) no . 2_775
F23 C25 3.468(5) no . 2_775
F24 C6 3.203(5) no . .
F24 C7 3.213(5) no . .
F24 C11 3.444(6) no . 2_775
F24 C13 3.404(6) no . .
F24 C14 3.350(6) no . .
F25 Cl1 3.590(3) no . .
F25 F21 3.000(5) no . 1_655
F25 F28 3.133(4) no . 2_765
F25 F29 3.080(9) no . 1_655
F26 F20 3.053(7) no . 2_665
F26 F29 3.024(10) no . 2_665
F26 N1 3.502(5) no . 2_775
F26 C21 3.366(5) no . 2_775
F26 C22 3.389(5) no . 2_775
F26 C23 3.567(6) no . 2_775
F26 C33 3.384(10) no . 2_775
F27 F20 3.002(6) no . 2_665
F27 F29 3.042(8) no . 2_665
F27 C33 3.439(11) no . 2_775
F27 C55 3.486(6) no . 2_665
F28 F20 3.574(7) no . 2_665
F28 F23 2.819(4) no . 2_765
F28 F25 3.133(4) no . 2_765
F28 F29 3.280(9) no . 2_665
F28 C24 3.402(6) no . 1_545
F28 C66 3.426(5) no . 2_765
F29 F4 2.987(8) no . 1_445
F29 F25 3.080(9) no . 1_455
F29 F26 3.024(10) no . 2_665
F29 F27 3.042(8) no . 2_665
F29 F28 3.280(9) no . 2_665
F29 C67 3.367(10) no . 2_665
F30 F6 3.366(10) no . 1_545
F30 F7 3.472(9) no . 1_545
F30 F18 3.267(10) no . 2_665
F31 F6 2.729(12) no . 1_545
F31 F7 3.265(10) no . 1_545
F31 F9 3.232(12) no . 2_666
F31 F12 3.503(11) no . 2_666
F31 C32 3.501(13) no . 1_445
F31 C42 3.585(12) no . 1_545
F32 F7 2.943(11) no . 1_545
F32 N1 3.335(11) no . 1_545
F32 C8 3.564(11) no . 1_545
F32 C24 3.275(11) no . 1_545
F32 C25 3.065(10) no . 1_545
N1 F16 3.591(7) no . 1_565
N1 F26 3.502(5) no . 2_775
N1 F32 3.335(11) no . 1_565
C5 F2 3.355(7) no . 2_776
C5 F21 3.429(6) no . 1_655
C5 C31 3.469(8) no . 2_776
C6 F24 3.203(5) no . .
C6 C31 3.521(9) no . 2_776
C7 F7 3.168(6) no . .
C7 F8 3.099(5) no . 2_676
C7 F24 3.213(5) no . .
C8 F7 3.115(6) no . .
C8 F8 3.329(5) no . 2_676
C8 F16 3.456(7) no . 1_565
C8 F32 3.564(11) no . 1_565
C11 F24 3.444(6) no . 2_775
C12 F17 3.550(7) no . 1_655
C12 C13 3.528(7) no . 2_775
C13 F19 3.567(6) no . 1_655
C13 F23 3.442(6) no . .
C13 F24 3.404(6) no . .
C13 C12 3.528(7) no . 2_775
C14 Cl2 3.534(5) no . 2_775
C14 F24 3.350(6) no . .
C16 F10 3.372(6) no . 2_676
C17 F13 3.342(6) no . 1_565
C18 F11 3.282(6) no . 1_565
C18 F13 3.321(6) no . 1_565
C19 F11 3.385(5) no . 1_565
C21 F26 3.366(5) no . 2_775
C22 F26 3.389(5) no . 2_775
C22 C47 3.525(6) no . 1_565
C23 F26 3.567(6) no . 2_775
C23 C48 3.486(6) no . 1_565
C23 C49 3.491(6) no . 1_565
C24 F14 3.487(8) no . 1_565
C24 F23 3.521(5) no . 2_775
C24 F28 3.402(6) no . 1_565
C24 F32 3.275(11) no . 1_565
C25 F16 3.458(7) no . 1_565
C25 F23 3.468(5) no . 2_775
C25 F32 3.065(10) no . 1_565
C26 F6 3.134(6) no . 1_655
C27 F6 2.905(6) no . 1_655
C28 F6 2.907(8) no . 1_655
C29 F5 3.544(7) no . 1_655
C29 F6 3.151(8) no . 1_655
C30 F6 3.267(7) no . 1_655
C31 F1 3.345(9) no . 2_776
C31 F8 3.529(9) no . 1_655
C31 C5 3.469(8) no . 2_776
C31 C6 3.521(9) no . 2_776
C32 F6 3.498(7) no . 1_655
C32 F31 3.501(13) no . 1_665
C33 F6 3.471(10) no . 1_655
C33 F26 3.384(10) no . 2_775
C33 F27 3.439(11) no . 2_775
C34 F5 3.433(9) no . 1_655
C34 F17 3.313(11) no . 1_655
C39 F8 3.489(7) no . 2_676
C39 F9 3.591(7) no . 2_676
C42 F15 3.561(8) no . 1_565
C42 F31 3.585(12) no . 1_565
C47 F10 3.529(6) no . 2_666
C47 C22 3.525(6) no . 1_545
C48 C23 3.486(6) no . 1_545
C49 C23 3.491(6) no . 1_545
C51 F7 3.425(6) no . 1_545
C55 F27 3.486(6) no . 2_665
C59 F2 3.491(6) no . 2_676
C59 F4 3.467(6) no . 1_445
C66 F28 3.426(5) no . 2_765
C67 F20 3.460(7) no . 2_665
C67 F29 3.367(10) no . 2_665
Ir1 H4 3.2190 no . .
Ir1 H31B 3.3872 no . .
Ir1 H32B 3.3778 no . .
Ir1 H33A 3.3254 no . .
Ir1 H34A 3.3777 no . .
Cl1 H5 2.7800 no . .
Cl1 H7 2.8091 no . .
Cl2 H11 2.8031 no . .
Cl2 H13 2.7889 no . .
F1 H4 3.3096 no . .
F1 H31B 3.4432 no . .
F3 H32B 3.0795 no . .
F4 H22 2.4608 no . .
F4 H32B 2.7195 no . .
F4 H32C 3.0340 no . .
F5 H37 2.4781 no . .
F6 H39 2.5255 no . .
F7 H37 3.3269 no . .
F7 H39 3.1053 no . .
F8 H39 2.4562 no . .
F9 H39 3.4010 no . .
F9 H41 3.0728 no . .
F10 H41 2.5647 no . .
F11 H45 2.9202 no . .
F11 H47 3.5474 no . .
F12 H45 2.6822 no . .
F13 H47 2.4251 no . .
F14 H49 2.4726 no . .
F15 H47 2.8412 no . .
F15 H49 3.5388 no . .
F16 H47 2.5189 no . .
F17 H53 2.8373 no . .
F18 H53 2.7608 no . .
F19 H55 2.4186 no . .
F20 H55 2.8397 no . .
F20 H57 3.5989 no . .
F21 H55 2.8315 no . .
F22 H57 2.4201 no . .
F23 H62 2.4075 no . .
F24 H61 2.6369 no . .
F25 H61 3.0156 no . .
F25 H62 3.4636 no . .
F26 H62 2.5870 no . .
F27 H65 2.4499 no . .
F28 H62 3.0584 no . .
F28 H65 3.4006 no . .
F29 H55 2.4897 no . .
F30 H49 2.4366 no . .
F31 H47 3.2336 no . .
F31 H49 3.2158 no . .
F32 H47 2.8271 no . .
N1 H10 2.6901 no . .
N1 H22 3.2252 no . .
N1 H24 3.2268 no . .
C1 H4 2.6876 no . .
C1 H8 2.6314 no . .
C1 H14 2.8838 no . .
C2 H8 3.3726 no . .
C2 H10 2.6095 no . .
C2 H14 2.7418 no . .
C2 H25 2.6890 no . .
C2 H34A 3.5137 no . .
C3 H5 3.2761 no . .
C3 H7 3.2721 no . .
C3 H14 2.4434 no . .
C4 H8 3.2442 no . .
C4 H14 2.8590 no . .
C4 H35A 2.9824 no . .
C4 H35C 3.0494 no . .
C5 H7 3.2539 no . .
C5 H14 3.4791 no . .
C6 H4 3.2351 no . .
C6 H8 3.2387 no . .
C7 H5 3.2539 no . .
C7 H14 3.4406 no . .
C8 H4 3.2441 no . .
C8 H14 2.7897 no . .
C9 H11 3.2865 no . .
C9 H13 3.2733 no . .
C9 H25 2.5733 no . .
C9 H34A 2.7825 no . .
C9 H34C 3.4321 no . .
C10 H14 3.2601 no . .
C10 H25 2.7252 no . .
C10 H33A 3.3836 no . .
C10 H34A 2.9423 no . .
C10 H34C 2.9723 no . .
C11 H13 3.2480 no . .
C11 H25 3.5866 no . .
C11 H34A 3.2006 no . .
C11 H34C 3.1955 no . .
C12 H10 3.2329 no . .
C12 H14 3.2427 no . .
C12 H34A 3.2714 no . .
C13 H11 3.2500 no . .
C13 H34A 3.1159 no . .
C14 H10 3.2553 no . .
C14 H25 3.3717 no . .
C14 H34A 2.8690 no . .
C15 H4 3.3956 no . .
C15 H8 3.4543 no . .
C16 H31B 3.2623 no . .
C17 H31B 3.5257 no . .
C18 H32B 2.8425 no . .
C19 H22 2.7216 no . .
C19 H32B 2.6305 no . .
C19 H32C 3.4463 no . .
C20 H22 2.7860 no . .
C20 H32B 3.3611 no . .
C21 H23 3.2579 no . .
C21 H25 3.2091 no . .
C22 H24 3.2633 no . .
C23 H25 3.2523 no . .
C24 H22 3.2628 no . .
C25 H10 2.8427 no . .
C25 H23 3.2532 no . .
C26 H4 3.4836 no . .
C26 H32A 2.9060 no . .
C26 H32B 2.9042 no . .
C26 H32C 3.3752 no . .
C26 H35A 2.7003 no . .
C26 H35B 3.0013 no . .
C26 H35C 3.2893 no . .
C27 H31A 3.1559 no . .
C27 H31B 3.1769 no . .
C27 H31C 2.5890 no . .
C27 H33A 3.3290 no . .
C27 H33B 3.2291 no . .
C27 H33C 2.7628 no . .
C28 H32A 3.1977 no . .
C28 H32B 3.2815 no . .
C28 H32C 2.6667 no . .
C28 H34A 3.2841 no . .
C28 H34B 3.1929 no . .
C28 H34C 2.6816 no . .
C29 H33A 2.9040 no . .
C29 H33B 2.9018 no . .
C29 H33C 3.4169 no . .
C29 H35A 3.3097 no . .
C29 H35B 2.9525 no . .
C29 H35C 2.7243 no . .
C30 H4 2.9276 no . .
C30 H31A 2.8976 no . .
C30 H31B 2.8920 no . .
C30 H31C 3.3581 no . .
C30 H34A 2.8101 no . .
C30 H34B 2.8104 no . .
C30 H34C 3.3059 no . .
C31 H32A 3.1574 no . .
C31 H32B 3.0839 no . .
C31 H35A 2.8664 no . .
C31 H35B 3.5634 no . .
C32 H31C 2.6740 no . .
C32 H33C 2.8383 no . .
C33 H32C 2.8039 no . .
C33 H34C 2.7841 no . .
C34 H10 3.5910 no . .
C34 H33A 3.1804 no . .
C34 H33B 3.1917 no . .
C34 H35B 3.3323 no . .
C34 H35C 2.8409 no . .
C35 H4 2.4725 no . .
C35 H31A 3.1548 no . .
C35 H31B 3.2291 no . .
C35 H34A 3.0716 no . .
C35 H34B 3.0537 no . .
C36 H45 2.7752 no . .
C36 H53 3.4601 no . .
C36 H57 3.4296 no . .
C36 H61 2.7731 no . .
C37 H39 3.2767 no . .
C37 H41 3.2311 no . .
C37 H53 3.4205 no . .
C37 H61 2.8784 no . .
C39 H37 3.2598 no . .
C39 H41 3.2763 no . .
C40 H45 3.5963 no . .
C41 H37 3.2314 no . .
C41 H39 3.2892 no . .
C41 H45 2.5852 no . .
C41 H57 3.4870 no . .
C42 H37 2.6553 no . .
C42 H39 2.6308 no . .
C43 H39 2.6700 no . .
C43 H41 2.6253 no . .
C44 H41 2.7790 no . .
C44 H57 2.7560 no . .
C44 H61 3.3514 no . .
C44 H65 3.5283 no . .
C45 H41 2.6082 no . .
C45 H47 3.2829 no . .
C45 H49 3.2279 no . .
C45 H61 3.4349 no . .
C47 H45 3.2677 no . .
C47 H49 3.2579 no . .
C49 H45 3.2276 no . .
C49 H47 3.2723 no . .
C49 H57 2.8412 no . .
C49 H65 3.4815 no . .
C50 H45 2.6255 no . .
C50 H47 2.6783 no . .
C51 H47 2.6185 no . .
C51 H49 2.6514 no . .
C52 H37 3.3764 no . .
C52 H41 3.5095 no . .
C52 H49 2.7917 no . .
C52 H65 2.7804 no . .
C53 H37 3.3754 no . .
C53 H55 3.2876 no . .
C53 H57 3.2238 no . .
C53 H65 2.6788 no . .
C55 H53 3.2719 no . .
C55 H57 3.2598 no . .
C57 H41 3.5274 no . .
C57 H49 2.8741 no . .
C57 H53 3.2268 no . .
C57 H55 3.2740 no . .
C58 H53 2.6339 no . .
C58 H55 2.6812 no . .
C59 H55 2.6285 no . .
C59 H57 2.6712 no . .
C60 H37 2.7925 no . .
C60 H45 3.5651 no . .
C60 H49 3.3136 no . .
C60 H53 2.8108 no . .
C61 H37 2.9180 no . .
C61 H45 3.5393 no . .
C61 H62 3.2791 no . .
C61 H65 3.2357 no . .
C62 H61 3.2646 no . .
C62 H65 3.2676 no . .
C65 H49 3.3223 no . .
C65 H53 2.7389 no . .
C65 H61 3.2358 no . .
C65 H62 3.2811 no . .
C66 H61 2.6272 no . .
C66 H62 2.6644 no . .
C67 H62 2.6450 no . .
C67 H65 2.6591 no . .
B1 H37 2.7689 no . .
B1 H41 2.7959 no . .
B1 H45 2.8198 no . .
B1 H49 2.7617 no . .
B1 H53 2.7920 no . .
B1 H57 2.7675 no . .
B1 H61 2.7676 no . .
B1 H65 2.8132 no . .
H4 H5 2.3426 no . .
H4 H14 3.2486 no . .
H4 H31B 3.1588 no . .
H4 H35A 2.0653 no . .
H4 H35B 3.4040 no . .
H4 H35C 2.3076 no . .
H5 H35A 3.4227 no . .
H7 H8 2.3427 no . .
H8 H14 3.1330 no . .
H10 H11 2.3262 no . .
H10 H25 2.7856 no . .
H10 H33A 2.7404 no . .
H10 H34A 3.4328 no . .
H10 H34C 3.0706 no . .
H11 H34C 3.4375 no . .
H13 H14 2.3370 no . .
H14 H34A 3.3337 no . .
H22 H23 2.3514 no . .
H23 H24 2.3567 no . .
H24 H25 2.3291 no . .
H31A H32A 3.5411 no . .
H31A H35A 2.7912 no . .
H31A H35B 3.2607 no . .
H31B H35A 2.6591 no . .
H31C H32A 2.6052 no . .
H31C H32B 2.4465 no . .
H32A H33C 3.4055 no . .
H32B H33C 3.5428 no . .
H32C H33A 3.5049 no . .
H32C H33B 3.3891 no . .
H32C H33C 2.1573 no . .
H33A H34C 2.5708 no . .
H33B H34B 3.5244 no . .
H33B H34C 2.6830 no . .
H34A H35B 3.4678 no . .
H34A H35C 2.5303 no . .
H34B H35B 2.9940 no . .
H34B H35C 2.8431 no . .
H37 H53 2.9099 no . .
H37 H61 2.7626 no . .
H41 H45 2.2833 no . .
H41 H57 3.0429 no . .
H45 H61 3.0439 no . .
H49 H57 2.7242 no . .
H49 H65 2.9412 no . .
H53 H65 2.4320 no . .
Cl1 H31C 3.0353 no . 2_776
Cl1 H45 2.9959 no . .
Cl1 H61 3.0483 no . .
Cl2 H8 3.3006 no . 2_775
Cl2 H14 3.4912 no . 2_775
Cl2 H25 2.9481 no . 2_775
F1 H31A 2.9726 no . 2_776
F1 H31B 2.8142 no . 2_776
F1 H35A 2.9704 no . 2_776
F2 H4 3.4657 no . 2_776
F2 H5 2.5064 no . 2_776
F2 H35A 2.9032 no . 2_776
F5 H33B 3.2833 no . 1_455
F5 H34B 2.8085 no . 1_455
F5 H34C 3.5480 no . 1_455
F6 H32A 3.1750 no . 1_455
F6 H33B 3.1231 no . 1_455
F7 H7 2.6008 no . .
F7 H8 2.4709 no . .
F8 H7 2.9514 no . 2_676
F8 H8 3.3465 no . 2_676
F8 H31A 2.5748 no . 1_455
F8 H39 3.0196 no . 2_676
F9 H32A 3.5536 no . 2_776
F9 H39 2.7188 no . 2_676
F10 H47 2.6110 no . 2_666
F11 H22 2.9170 no . 1_545
F12 H32A 3.0727 no . 2_776
F13 H41 3.5274 no . 2_666
F13 H57 3.3164 no . 2_666
F14 H24 3.3366 no . 1_545
F15 H32A 3.0916 no . 1_445
F16 H8 2.5530 no . 1_545
F17 H34A 2.9439 no . 1_455
F17 H34B 2.9530 no . 1_455
F17 H34C 3.5396 no . 1_455
F18 H33B 2.8718 no . 2_775
F19 H13 3.0367 no . 1_455
F19 H24 3.1661 no . 2_675
F20 H32C 2.9838 no . 1_445
F20 H33C 2.8695 no . 1_445
F21 H5 2.7023 no . 1_455
F22 H32C 2.8993 no . 1_445
F23 H13 2.5094 no . .
F23 H24 3.0795 no . 2_775
F23 H25 2.9765 no . 2_775
F23 H55 3.2172 no . 1_655
F24 H7 3.4335 no . .
F24 H11 2.9841 no . 2_775
F24 H13 2.8268 no . .
F24 H14 2.7125 no . .
F25 H23 3.5571 no . 1_545
F25 H55 3.1058 no . 1_655
F26 H10 2.9537 no . 2_775
F26 H33A 2.6686 no . 2_775
F26 H33C 3.2348 no . 2_775
F27 H33A 3.0059 no . 2_775
F27 H33C 3.0993 no . 2_775
F27 H55 3.1880 no . 2_665
F28 H24 2.6270 no . 1_545
F28 H55 3.0006 no . 2_665
F28 H62 3.0767 no . 2_765
F29 H32C 3.5115 no . 1_445
F29 H33C 3.3582 no . 1_445
F30 H33B 3.4034 no . 1_445
F31 H32A 2.8929 no . 1_445
F31 H32C 3.3380 no . 1_445
F32 H8 2.6419 no . 1_545
F32 H25 3.2818 no . 1_545
C4 H31B 3.4426 no . 2_776
C5 H31B 3.1642 no . 2_776
C5 H31C 3.0729 no . 2_776
C6 H31A 3.4302 no . 2_776
C6 H31B 3.5754 no . 2_776
C6 H31C 3.0079 no . 2_776
C6 H61 3.5941 no . .
C7 H61 3.5946 no . .
C10 H62 3.5202 no . 2_775
C12 H13 3.5351 no . 2_775
C17 H5 3.2091 no . 2_776
C24 H62 3.0413 no . 2_775
C25 H62 3.1890 no . 2_775
C26 H39 3.5369 no . 1_655
C31 H5 3.5547 no . 2_776
C31 H39 3.4600 no . 1_655
C36 H35B 3.1475 no . 1_455
C37 H7 3.2841 no . .
C37 H35B 3.0097 no . 1_455
C38 H7 2.9537 no . .
C38 H35B 2.8938 no . 1_455
C39 H7 3.2019 no . .
C39 H31A 3.1383 no . 1_455
C39 H35B 2.9422 no . 1_455
C40 H31A 3.4341 no . 1_455
C40 H35B 3.0202 no . 1_455
C41 H35B 3.0882 no . 1_455
C42 H7 3.3021 no . .
C42 H34B 3.5531 no . 1_455
C43 H31A 3.3511 no . 1_455
C43 H39 3.4449 no . 2_676
C44 H23 3.2054 no . 1_545
C45 H22 3.5402 no . 1_545
C45 H23 3.5105 no . 1_545
C46 H22 3.2261 no . 1_545
C47 H22 3.4894 no . 1_545
C48 H23 3.5823 no . 1_545
C49 H23 3.2291 no . 1_545
C50 H22 3.5589 no . 1_545
C59 H32C 3.5955 no . 1_445
C60 H23 2.8769 no . 1_545
C61 H11 3.3251 no . 2_775
C61 H23 2.8314 no . 1_545
C62 H10 2.9920 no . 2_775
C62 H11 3.3955 no . 2_775
C62 H23 3.0099 no . 1_545
C63 H10 3.5823 no . 2_775
C63 H11 3.0344 no . 2_775
C63 H23 2.8971 no . 1_545
C64 H10 3.3993 no . 2_775
C64 H23 3.0250 no . 1_545
C64 H24 3.3656 no . 1_545
C65 H23 2.9403 no . 1_545
C65 H24 3.5633 no . 1_545
C66 H11 3.3531 no . 2_775
C66 H13 3.2487 no . .
C67 H24 3.4288 no . 1_545
C67 H33A 3.2529 no . 2_775
H4 F2 3.4657 no . 2_776
H5 F2 2.5064 no . 2_776
H5 F21 2.7023 no . 1_655
H5 C17 3.2091 no . 2_776
H5 C31 3.5547 no . 2_776
H5 H31B 3.2188 no . 2_776
H5 H31C 3.0386 no . 2_776
H7 F7 2.6008 no . .
H7 F8 2.9514 no . 2_676
H7 F24 3.4335 no . .
H7 C37 3.2841 no . .
H7 C38 2.9537 no . .
H7 C39 3.2019 no . .
H7 C42 3.3021 no . .
H7 H39 3.4907 no . .
H7 H61 3.1997 no . .
H8 Cl2 3.3006 no . 2_775
H8 F7 2.4709 no . .
H8 F8 3.3465 no . 2_676
H8 F16 2.5530 no . 1_565
H8 F32 2.6419 no . 1_565
H10 F26 2.9537 no . 2_775
H10 C62 2.9920 no . 2_775
H10 C63 3.5823 no . 2_775
H10 C64 3.3993 no . 2_775
H10 H62 2.8450 no . 2_775
H11 F24 2.9841 no . 2_775
H11 C61 3.3251 no . 2_775
H11 C62 3.3955 no . 2_775
H11 C63 3.0344 no . 2_775
H11 C66 3.3531 no . 2_775
H11 H37 3.3189 no . 2_775
H11 H61 3.5869 no . 2_775
H13 F19 3.0367 no . 1_655
H13 F23 2.5094 no . .
H13 F24 2.8268 no . .
H13 C12 3.5351 no . 2_775
H13 C66 3.2487 no . .
H13 H25 3.1449 no . 2_775
H14 Cl2 3.4912 no . 2_775
H14 F24 2.7125 no . .
H22 F11 2.9170 no . 1_565
H22 C45 3.5402 no . 1_565
H22 C46 3.2261 no . 1_565
H22 C47 3.4894 no . 1_565
H22 C50 3.5589 no . 1_565
H23 F25 3.5571 no . 1_565
H23 C44 3.2054 no . 1_565
H23 C45 3.5105 no . 1_565
H23 C48 3.5823 no . 1_565
H23 C49 3.2291 no . 1_565
H23 C60 2.8769 no . 1_565
H23 C61 2.8314 no . 1_565
H23 C62 3.0099 no . 1_565
H23 C63 2.8971 no . 1_565
H23 C64 3.0250 no . 1_565
H23 C65 2.9403 no . 1_565
H23 H49 3.5308 no . 1_565
H23 H61 3.3493 no . 1_565
H23 H62 3.5923 no . 1_565
H23 H65 3.4914 no . 1_565
H24 F14 3.3366 no . 1_565
H24 F19 3.1661 no . 2_675
H24 F23 3.0795 no . 2_775
H24 F28 2.6270 no . 1_565
H24 C64 3.3656 no . 1_565
H24 C65 3.5633 no . 1_565
H24 C67 3.4288 no . 1_565
H24 H62 3.0649 no . 2_775
H25 Cl2 2.9481 no . 2_775
H25 F23 2.9765 no . 2_775
H25 F32 3.2818 no . 1_565
H25 H13 3.1449 no . 2_775
H25 H62 3.3175 no . 2_775
H31A F1 2.9726 no . 2_776
H31A F8 2.5748 no . 1_655
H31A C6 3.4302 no . 2_776
H31A C39 3.1383 no . 1_655
H31A C40 3.4341 no . 1_655
H31A C43 3.3511 no . 1_655
H31A H39 2.7294 no . 1_655
H31B F1 2.8142 no . 2_776
H31B C4 3.4426 no . 2_776
H31B C5 3.1642 no . 2_776
H31B C6 3.5754 no . 2_776
H31B H5 3.2188 no . 2_776
H31C Cl1 3.0353 no . 2_776
H31C C5 3.0729 no . 2_776
H31C C6 3.0079 no . 2_776
H31C H5 3.0386 no . 2_776
H32A F6 3.1750 no . 1_655
H32A F9 3.5536 no . 2_776
H32A F12 3.0727 no . 2_776
H32A F15 3.0916 no . 1_665
H32A F31 2.8929 no . 1_665
H32C F20 2.9838 no . 1_665
H32C F22 2.8993 no . 1_665
H32C F29 3.5115 no . 1_665
H32C F31 3.3380 no . 1_665
H32C C59 3.5955 no . 1_665
H33A F26 2.6686 no . 2_775
H33A F27 3.0059 no . 2_775
H33A C67 3.2529 no . 2_775
H33B F5 3.2833 no . 1_655
H33B F6 3.1231 no . 1_655
H33B F18 2.8718 no . 2_775
H33B F30 3.4034 no . 1_665
H33C F20 2.8695 no . 1_665
H33C F26 3.2348 no . 2_775
H33C F27 3.0993 no . 2_775
H33C F29 3.3582 no . 1_665
H34A F17 2.9439 no . 1_655
H34B F5 2.8085 no . 1_655
H34B F17 2.9530 no . 1_655
H34B C42 3.5531 no . 1_655
H34B H37 3.4683 no . 1_655
H34C F5 3.5480 no . 1_655
H34C F17 3.5396 no . 1_655
H35A F1 2.9704 no . 2_776
H35A F2 2.9032 no . 2_776
H35B C36 3.1475 no . 1_655
H35B C37 3.0097 no . 1_655
H35B C38 2.8938 no . 1_655
H35B C39 2.9422 no . 1_655
H35B C40 3.0202 no . 1_655
H35B C41 3.0882 no . 1_655
H35B H37 3.5486 no . 1_655
H35B H39 3.4632 no . 1_655
H37 H11 3.3189 no . 2_775
H37 H34B 3.4683 no . 1_455
H37 H35B 3.5486 no . 1_455
H39 F8 3.0196 no . 2_676
H39 F9 2.7188 no . 2_676
H39 C26 3.5369 no . 1_455
H39 C31 3.4600 no . 1_455
H39 C43 3.4449 no . 2_676
H39 H7 3.4907 no . .
H39 H31A 2.7294 no . 1_455
H39 H35B 3.4632 no . 1_455
H41 F13 3.5274 no . 2_666
H45 Cl1 2.9959 no . .
H47 F10 2.6110 no . 2_666
H49 H23 3.5308 no . 1_545
H55 F23 3.2172 no . 1_455
H55 F25 3.1058 no . 1_455
H55 F27 3.1880 no . 2_665
H55 F28 3.0006 no . 2_665
H57 F13 3.3164 no . 2_666
H61 Cl1 3.0483 no . .
H61 C6 3.5941 no . .
H61 C7 3.5946 no . .
H61 H7 3.1997 no . .
H61 H11 3.5869 no . 2_775
H61 H23 3.3493 no . 1_545
H62 F28 3.0767 no . 2_765
H62 C10 3.5202 no . 2_775
H62 C24 3.0413 no . 2_775
H62 C25 3.1890 no . 2_775
H62 H10 2.8450 no . 2_775
H62 H23 3.5923 no . 1_545
H62 H24 3.0649 no . 2_775
H62 H25 3.3175 no . 2_775
H65 H23 3.4914 no . 1_545

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        4c
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7
_database_code_depnum_ccdc_archive 'CCDC 1052469'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H41 B F28 Ir N O'
_chemical_formula_moiety         'C68 H41 B F28 Ir N O'
_chemical_formula_weight         1623.06
_chemical_melting_point          ?
_chemical_absolute_configuration ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 n 1'
_symmetry_space_group_name_Hall  'P -2yac'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.420(2)
_cell_length_b                   13.0283(15)
_cell_length_c                   16.333(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.5410(19)
_cell_angle_gamma                90.0000
_cell_volume                     3092.4(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11609
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      31.25
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.743
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596.00
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.393
_exptl_absorpt_correction_T_max  0.795

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            24931
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             11444
_reflns_number_gt                9657
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0668
_refine_ls_wR_factor_ref         0.1917
_refine_ls_number_restraints     2
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11444
_refine_ls_number_parameters     894
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1292P)²+7.8069P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         3.010
_refine_diff_density_min         -1.360
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  4373 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.862(11)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.29010(3) 0.60714(2) 0.62229(3) 0.01321(12) Uani 1.0 2 d . . .
F1 F 0.3613(7) 0.3607(7) 0.8246(6) 0.030(2) Uani 1.0 2 d . . .
F2 F 0.2471(7) 0.2025(6) 0.8047(5) 0.036(2) Uani 1.0 2 d . . .
F3 F 0.1373(7) 0.1443(8) 0.6436(7) 0.039(3) Uani 1.0 2 d . . .
F4 F 0.1411(5) 0.2464(6) 0.5034(5) 0.0253(16) Uani 1.0 2 d . . .
F5 F 0.3980(8) 0.6142(6) 0.9825(7) 0.043(3) Uani 1.0 2 d . . .
F6 F 0.4866(6) 0.6841(7) 1.1009(7) 0.042(3) Uani 1.0 2 d . . .
F7 F 0.3461(6) 0.6481(6) 1.0868(5) 0.0301(18) Uani 1.0 2 d . . .
F8 F 0.5454(6) 0.9835(9) 0.9298(7) 0.059(3) Uani 1.0 2 d . . .
F9 F 0.4514(9) 0.9422(10) 0.8071(7) 0.068(4) Uani 1.0 2 d . . .
F10 F 0.4380(8) 1.0844(7) 0.8669(8) 0.050(3) Uani 1.0 2 d . . .
F11 F -0.1091(8) 0.8074(9) 1.0582(7) 0.051(3) Uani 1.0 2 d . . .
F12 F -0.1322(11) 0.9649(12) 1.0844(11) 0.050(4) Uiso 0.7000 2 d . . .
F13 F -0.0814(10) 0.8551(11) 1.1888(9) 0.042(3) Uiso 0.7000 2 d . . .
F14 F 0.2233(9) 1.0658(10) 1.3222(7) 0.066(4) Uani 1.0 2 d . . .
F15 F 0.2439(11) 0.9053(11) 1.3467(8) 0.081(5) Uani 1.0 2 d . . .
F16 F 0.3256(7) 0.9895(9) 1.2873(6) 0.047(3) Uani 1.0 2 d . . .
F17 F -0.0895(7) 0.9348(10) 0.6029(6) 0.055(3) Uani 1.0 2 d . . .
F18 F -0.0097(9) 0.8180(8) 0.5708(7) 0.054(4) Uani 1.0 2 d . . .
F19 F 0.0519(7) 0.9627(8) 0.6145(5) 0.049(3) Uani 1.0 2 d . . .
F20 F 0.0624(6) 0.5625(6) 0.8713(6) 0.0289(17) Uani 1.0 2 d . . .
F21 F -0.0730(7) 0.5774(6) 0.7749(6) 0.036(2) Uani 1.0 2 d . . .
F22 F -0.0486(6) 0.6278(6) 0.9062(5) 0.0286(17) Uani 1.0 2 d . . .
F23 F 0.2612(10) 1.3460(12) 1.0982(9) 0.092(5) Uani 1.0 2 d . . .
F24 F 0.3366(6) 1.3212(8) 1.0143(8) 0.058(3) Uani 1.0 2 d . . .
F25 F 0.2348(8) 1.4378(7) 0.9871(10) 0.076(5) Uani 1.0 2 d . . .
F26 F -0.0931(6) 1.2039(6) 0.7341(5) 0.0288(17) Uani 1.0 2 d . . .
F27 F -0.1240(6) 1.2626(9) 0.8448(6) 0.049(3) Uani 1.0 2 d . . .
F28 F -0.0566(8) 1.3600(6) 0.7765(6) 0.049(3) Uani 1.0 2 d . . .
F29 F -0.1098(18) 0.9002(18) 1.1708(16) 0.018(5) Uiso 0.3000 2 d . . .
F30 F -0.1459(17) 0.9634(19) 1.0406(17) 0.022(5) Uiso 0.3000 2 d . . .
O1 O 0.5135(8) 0.6285(8) 0.8488(7) 0.033(3) Uani 1.0 2 d . . .
N1 N 0.2801(7) 0.5157(7) 0.5113(6) 0.0169(19) Uani 1.0 2 d . . .
C1 C 0.3783(8) 0.4800(9) 0.6826(8) 0.017(3) Uani 1.0 2 d . . .
C2 C 0.3809(8) 0.5577(9) 0.7453(8) 0.019(3) Uani 1.0 2 d . . .
C3 C 0.4651(9) 0.6281(10) 0.7736(9) 0.024(3) Uani 1.0 2 d . . .
C4 C 0.4769(9) 0.6878(9) 0.7037(9) 0.022(3) Uani 1.0 2 d . . .
C5 C 0.4041(8) 0.6914(9) 0.6252(9) 0.020(3) Uani 1.0 2 d . . .
C6 C 0.4122(10) 0.7517(10) 0.5590(9) 0.027(3) Uani 1.0 2 d . . .
C7 C 0.4923(11) 0.8063(11) 0.5701(10) 0.034(4) Uani 1.0 2 d . . .
C8 C 0.5661(12) 0.8028(13) 0.6512(13) 0.038(5) Uani 1.0 2 d . . .
C9 C 0.5563(10) 0.7455(11) 0.7150(9) 0.030(3) Uani 1.0 2 d . . .
C10 C 0.4644(8) 0.4495(9) 0.6645(8) 0.017(3) Uani 1.0 2 d . . .
C11 C 0.5196(10) 0.3740(10) 0.7206(9) 0.026(3) Uani 1.0 2 d . . .
C12 C 0.5997(10) 0.3397(11) 0.7137(10) 0.032(3) Uani 1.0 2 d . . .
C13 C 0.6291(10) 0.3742(14) 0.6468(10) 0.037(4) Uani 1.0 2 d . . .
C14 C 0.5765(10) 0.4505(11) 0.5898(9) 0.029(3) Uani 1.0 2 d . . .
C15 C 0.4940(10) 0.4852(10) 0.5988(9) 0.025(3) Uani 1.0 2 d . . .
C16 C 0.3136(9) 0.3894(9) 0.6728(9) 0.018(3) Uani 1.0 2 d . . .
C17 C 0.3088(9) 0.3361(9) 0.7442(8) 0.019(3) Uani 1.0 2 d . . .
C18 C 0.2493(9) 0.2527(9) 0.7349(9) 0.022(3) Uani 1.0 2 d . . .
C19 C 0.1951(9) 0.2235(10) 0.6534(10) 0.024(3) Uani 1.0 2 d . . .
C20 C 0.1986(8) 0.2780(9) 0.5801(8) 0.020(3) Uani 1.0 2 d . . .
C21 C 0.2596(10) 0.3614(11) 0.5886(9) 0.019(3) Uiso 1.0 2 d . . .
C22 C 0.2634(9) 0.4129(9) 0.5093(8) 0.017(3) Uani 1.0 2 d . . .
C23 C 0.2522(10) 0.3580(12) 0.4332(9) 0.024(3) Uani 1.0 2 d . . .
C24 C 0.2552(10) 0.4048(10) 0.3596(9) 0.025(3) Uani 1.0 2 d . . .
C25 C 0.2708(9) 0.5108(10) 0.3616(7) 0.022(3) Uani 1.0 2 d . . .
C26 C 0.2818(8) 0.5618(9) 0.4374(8) 0.019(3) Uani 1.0 2 d . . .
C27 C 0.1568(9) 0.5939(9) 0.6595(8) 0.018(3) Uani 1.0 2 d . . .
C28 C 0.1296(9) 0.6092(9) 0.5693(9) 0.020(3) Uani 1.0 2 d . . .
C29 C 0.1686(9) 0.7069(10) 0.5515(9) 0.025(3) Uani 1.0 2 d . . .
C30 C 0.2156(8) 0.7521(9) 0.6357(9) 0.022(3) Uani 1.0 2 d . . .
C31 C 0.2132(8) 0.6816(10) 0.7017(8) 0.018(3) Uani 1.0 2 d . . .
C32 C 0.1276(10) 0.5080(10) 0.7050(9) 0.027(3) Uani 1.0 2 d . . .
C33 C 0.0674(10) 0.5436(12) 0.5007(10) 0.034(4) Uani 1.0 2 d . . .
C34 C 0.1464(11) 0.7564(13) 0.4674(10) 0.040(4) Uani 1.0 2 d . . .
C35 C 0.2594(11) 0.8554(11) 0.6545(12) 0.038(4) Uani 1.0 2 d . . .
C36 C 0.2458(9) 0.7042(10) 0.7957(8) 0.025(3) Uani 1.0 2 d . . .
C37 C 0.2572(8) 0.9275(10) 0.9643(7) 0.014(3) Uani 1.0 2 d . . .
C38 C 0.2890(8) 0.8330(9) 1.0037(7) 0.016(3) Uani 1.0 2 d . . .
C39 C 0.3713(9) 0.7896(10) 1.0054(8) 0.020(3) Uani 1.0 2 d . . .
C40 C 0.4270(9) 0.8378(10) 0.9671(8) 0.022(3) Uani 1.0 2 d . . .
C41 C 0.3972(9) 0.9331(9) 0.9252(8) 0.017(3) Uani 1.0 2 d . . .
C42 C 0.3132(10) 0.9743(11) 0.9245(9) 0.024(3) Uani 1.0 2 d . . .
C43 C 0.3988(9) 0.6866(10) 1.0446(9) 0.024(3) Uani 1.0 2 d . . .
C44 C 0.4566(10) 0.9850(10) 0.8841(9) 0.028(3) Uani 1.0 2 d . . .
C45 C 0.1290(8) 0.9477(9) 1.0424(8) 0.017(3) Uani 1.0 2 d . . .
C46 C 0.0390(9) 0.9270(9) 1.0404(8) 0.018(3) Uani 1.0 2 d . . .
C47 C 0.0157(10) 0.9187(10) 1.1165(9) 0.024(3) Uani 1.0 2 d . . .
C48 C 0.0806(10) 0.9323(10) 1.1975(10) 0.027(3) Uani 1.0 2 d . . .
C49 C 0.1715(10) 0.9557(10) 1.2014(8) 0.023(3) Uani 1.0 2 d . . .
C50 C 0.1948(9) 0.9611(10) 1.1268(9) 0.025(3) Uani 1.0 2 d . . .
C51 C -0.0767(16) 0.8868(14) 1.1082(14) 0.043(6) Uani 1.0 2 d . . .
C52 C 0.2397(13) 0.9783(13) 1.2893(11) 0.037(4) Uani 1.0 2 d . . .
C53 C 0.0899(9) 0.8922(8) 0.8730(8) 0.015(3) Uani 1.0 2 d . . .
C54 C 0.0696(8) 0.9208(9) 0.7863(8) 0.015(2) Uani 1.0 2 d . . .
C55 C 0.0223(9) 0.8544(9) 0.7181(8) 0.019(3) Uani 1.0 2 d . . .
C56 C -0.0067(8) 0.7597(10) 0.7337(8) 0.020(3) Uani 1.0 2 d . . .
C57 C 0.0153(9) 0.7285(9) 0.8204(8) 0.019(3) Uani 1.0 2 d . . .
C58 C 0.0607(11) 0.7933(10) 0.8862(10) 0.017(3) Uani 1.0 2 d . . .
C59 C -0.0073(10) 0.8939(10) 0.6257(9) 0.026(3) Uani 1.0 2 d . . .
C60 C -0.0116(10) 0.6250(9) 0.8427(9) 0.021(3) Uani 1.0 2 d . . .
C61 C 0.1340(9) 1.0866(9) 0.9321(8) 0.018(3) Uani 1.0 2 d . . .
C62 C 0.1990(8) 1.1619(9) 0.9768(8) 0.020(3) Uani 1.0 2 d . . .
C63 C 0.1822(9) 1.2676(9) 0.9653(9) 0.023(3) Uani 1.0 2 d . . .
C64 C 0.0977(10) 1.3018(10) 0.9085(8) 0.022(3) Uani 1.0 2 d . . .
C65 C 0.0321(11) 1.2294(12) 0.8636(10) 0.023(4) Uani 1.0 2 d . . .
C66 C 0.0505(9) 1.1261(9) 0.8756(8) 0.018(3) Uani 1.0 2 d . . .
C67 C 0.2530(11) 1.3428(11) 1.0154(12) 0.039(4) Uani 1.0 2 d . . .
C68 C -0.0604(11) 1.2650(11) 0.8050(9) 0.032(3) Uani 1.0 2 d . . .
B1 B 0.1518(10) 0.9646(10) 0.9524(9) 0.018(3) Uani 1.0 2 d . . .
H2 H 0.3323 0.5652 0.7684 0.0229 Uiso 1.0 2 calc R . .
H6 H 0.3627 0.7559 0.5056 0.0321 Uiso 1.0 2 calc R . .
H7 H 0.4983 0.8462 0.5236 0.0403 Uiso 1.0 2 calc R . .
H8 H 0.6211 0.8406 0.6593 0.0452 Uiso 1.0 2 calc R . .
H9 H 0.6044 0.7439 0.7695 0.0363 Uiso 1.0 2 calc R . .
H11 H 0.4995 0.3463 0.7650 0.0312 Uiso 1.0 2 calc R . .
H12 H 0.6361 0.2918 0.7548 0.0384 Uiso 1.0 2 calc R . .
H13 H 0.6833 0.3472 0.6394 0.0442 Uiso 1.0 2 calc R . .
H14 H 0.5969 0.4780 0.5456 0.0342 Uiso 1.0 2 calc R . .
H15 H 0.4578 0.5344 0.5590 0.0297 Uiso 1.0 2 calc R . .
H23 H 0.2423 0.2860 0.4326 0.0289 Uiso 1.0 2 calc R . .
H24 H 0.2468 0.3664 0.3081 0.0296 Uiso 1.0 2 calc R . .
H25 H 0.2736 0.5462 0.3117 0.0259 Uiso 1.0 2 calc R . .
H26 H 0.2913 0.6339 0.4385 0.0228 Uiso 1.0 2 calc R . .
H32A H 0.1465 0.4424 0.6868 0.0326 Uiso 1.0 2 calc R . .
H32B H 0.0606 0.5092 0.6900 0.0326 Uiso 1.0 2 calc R . .
H32C H 0.1566 0.5161 0.7679 0.0326 Uiso 1.0 2 calc R . .
H33A H 0.0070 0.5404 0.5081 0.0405 Uiso 1.0 2 calc R . .
H33B H 0.0933 0.4743 0.5050 0.0405 Uiso 1.0 2 calc R . .
H33C H 0.0609 0.5725 0.4436 0.0405 Uiso 1.0 2 calc R . .
H34A H 0.2031 0.7802 0.4590 0.0480 Uiso 1.0 2 calc R . .
H34B H 0.1058 0.8151 0.4647 0.0480 Uiso 1.0 2 calc R . .
H34C H 0.1152 0.7072 0.4215 0.0480 Uiso 1.0 2 calc R . .
H35A H 0.3250 0.8476 0.6879 0.0456 Uiso 1.0 2 calc R . .
H35B H 0.2296 0.8956 0.6883 0.0456 Uiso 1.0 2 calc R . .
H35C H 0.2525 0.8908 0.5998 0.0456 Uiso 1.0 2 calc R . .
H36A H 0.2107 0.7618 0.8072 0.0301 Uiso 1.0 2 calc R . .
H36B H 0.3113 0.7221 0.8147 0.0301 Uiso 1.0 2 calc R . .
H36C H 0.2371 0.6435 0.8276 0.0301 Uiso 1.0 2 calc R . .
H38 H 0.2522 0.7970 1.0306 0.0189 Uiso 1.0 2 calc R . .
H40 H 0.4838 0.8082 0.9686 0.0263 Uiso 1.0 2 calc R . .
H42 H 0.2936 1.0376 0.8953 0.0287 Uiso 1.0 2 calc R . .
H46 H -0.0079 0.9182 0.9857 0.0215 Uiso 1.0 2 calc R . .
H48 H 0.0649 0.9262 1.2488 0.0327 Uiso 1.0 2 calc R . .
H50 H 0.2570 0.9743 1.1321 0.0300 Uiso 1.0 2 calc R . .
H54 H 0.0880 0.9866 0.7730 0.0186 Uiso 1.0 2 calc R . .
H56 H -0.0407 0.7164 0.6872 0.0243 Uiso 1.0 2 calc R . .
H58 H 0.0733 0.7704 0.9443 0.0207 Uiso 1.0 2 calc R . .
H62 H 0.2565 1.1397 1.0162 0.0242 Uiso 1.0 2 calc R . .
H64 H 0.0850 1.3731 0.9004 0.0265 Uiso 1.0 2 calc R . .
H66 H 0.0044 1.0790 0.8440 0.0218 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 N1 2.131(10) yes . .
Ir1 C1 2.161(11) yes . .
Ir1 C2 2.128(11) yes . .
Ir1 C5 2.059(13) yes . .
Ir1 C27 2.336(15) yes . .
Ir1 C28 2.333(12) yes . .
Ir1 C29 2.255(13) yes . .
Ir1 C30 2.259(13) yes . .
Ir1 C31 2.250(14) yes . .
F1 C17 1.330(14) yes . .
F2 C18 1.324(17) yes . .
F3 C19 1.338(17) yes . .
F4 C20 1.334(13) yes . .
F5 C43 1.382(17) yes . .
F6 C43 1.359(14) yes . .
F7 C43 1.327(18) yes . .
F8 C44 1.323(16) yes . .
F9 C44 1.353(19) yes . .
F10 C44 1.335(16) yes . .
F11 C51 1.31(2) yes . .
F12 F29 1.58(3) yes . .
F12 F30 0.68(4) yes . .
F12 C51 1.30(3) yes . .
F13 F29 0.73(3) yes . .
F13 C51 1.40(3) yes . .
F14 C52 1.32(3) yes . .
F15 C52 1.32(3) yes . .
F16 C52 1.34(3) yes . .
F17 C59 1.309(18) yes . .
F18 C59 1.327(18) yes . .
F19 C59 1.334(19) yes . .
F20 C60 1.352(15) yes . .
F21 C60 1.345(14) yes . .
F22 C60 1.340(19) yes . .
F23 C67 1.32(3) yes . .
F24 C67 1.33(2) yes . .
F25 C67 1.319(17) yes . .
F26 C68 1.357(15) yes . .
F27 C68 1.34(2) yes . .
F28 C68 1.331(16) yes . .
F29 C51 1.30(4) yes . .
F30 C51 1.60(3) yes . .
O1 C3 1.205(15) yes . .
N1 C22 1.363(15) yes . .
N1 C26 1.356(17) yes . .
C1 C2 1.430(17) yes . .
C1 C10 1.508(19) yes . .
C1 C16 1.520(17) yes . .
C2 C3 1.530(18) yes . .
C3 C4 1.44(2) yes . .
C4 C5 1.393(16) yes . .
C4 C9 1.396(19) yes . .
C5 C6 1.38(2) yes . .
C6 C7 1.38(3) yes . .
C7 C8 1.43(2) yes . .
C8 C9 1.33(3) yes . .
C10 C11 1.417(17) yes . .
C10 C15 1.38(2) yes . .
C11 C12 1.35(3) yes . .
C12 C13 1.39(3) yes . .
C13 C14 1.42(2) yes . .
C14 C15 1.40(3) yes . .
C16 C17 1.38(2) yes . .
C16 C21 1.396(18) yes . .
C17 C18 1.397(17) yes . .
C18 C19 1.368(18) yes . .
C19 C20 1.41(2) yes . .
C20 C21 1.413(19) yes . .
C21 C22 1.48(2) yes . .
C22 C23 1.39(2) yes . .
C23 C24 1.36(2) yes . .
C24 C25 1.400(18) yes . .
C25 C26 1.365(18) yes . .
C27 C28 1.404(19) yes . .
C27 C31 1.462(16) yes . .
C27 C32 1.49(2) yes . .
C28 C29 1.477(19) yes . .
C28 C33 1.479(18) yes . .
C29 C30 1.448(17) yes . .
C29 C34 1.45(2) yes . .
C30 C31 1.426(19) yes . .
C30 C35 1.491(19) yes . .
C31 C36 1.476(17) yes . .
C37 C38 1.399(16) yes . .
C37 C42 1.38(2) yes . .
C37 B1 1.643(19) yes . .
C38 C39 1.380(18) yes . .
C39 C40 1.37(2) yes . .
C39 C43 1.486(17) yes . .
C40 C41 1.417(17) yes . .
C41 C42 1.40(2) yes . .
C41 C44 1.47(2) yes . .
C45 C46 1.403(19) yes . .
C45 C50 1.424(16) yes . .
C45 B1 1.64(2) yes . .
C46 C47 1.41(3) yes . .
C47 C48 1.377(18) yes . .
C47 C51 1.45(3) yes . .
C48 C49 1.42(3) yes . .
C49 C50 1.38(2) yes . .
C49 C52 1.498(19) yes . .
C53 C54 1.395(17) yes . .
C53 C58 1.407(18) yes . .
C53 B1 1.630(16) yes . .
C54 C55 1.405(15) yes . .
C55 C56 1.365(18) yes . .
C55 C59 1.515(18) yes . .
C56 C57 1.402(17) yes . .
C57 C58 1.362(17) yes . .
C57 C60 1.490(18) yes . .
C61 C62 1.417(16) yes . .
C61 C66 1.408(16) yes . .
C61 B1 1.629(18) yes . .
C62 C63 1.402(17) yes . .
C63 C64 1.396(17) yes . .
C63 C67 1.491(18) yes . .
C64 C65 1.397(19) yes . .
C65 C66 1.38(2) yes . .
C65 C68 1.501(19) yes . .
C2 H2 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C42 H42 0.950 no . .
C46 H46 0.950 no . .
C48 H48 0.950 no . .
C50 H50 0.950 no . .
C54 H54 0.950 no . .
C56 H56 0.950 no . .
C58 H58 0.950 no . .
C62 H62 0.950 no . .
C64 H64 0.950 no . .
C66 H66 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Ir1 C1 79.3(4) yes . . .
N1 Ir1 C2 118.1(5) yes . . .
N1 Ir1 C5 97.8(5) yes . . .
N1 Ir1 C27 111.1(4) yes . . .
N1 Ir1 C28 85.7(5) yes . . .
N1 Ir1 C29 94.3(5) yes . . .
N1 Ir1 C30 130.9(4) yes . . .
N1 Ir1 C31 146.0(4) yes . . .
C1 Ir1 C2 39.0(5) yes . . .
C1 Ir1 C5 89.8(5) yes . . .
C1 Ir1 C27 107.4(5) yes . . .
C1 Ir1 C28 127.3(5) yes . . .
C1 Ir1 C29 164.5(5) yes . . .
C1 Ir1 C30 149.3(5) yes . . .
C1 Ir1 C31 116.1(5) yes . . .
C2 Ir1 C5 81.5(5) yes . . .
C2 Ir1 C27 95.2(5) yes . . .
C2 Ir1 C28 129.4(5) yes . . .
C2 Ir1 C29 146.1(5) yes . . .
C2 Ir1 C30 110.9(5) yes . . .
C2 Ir1 C31 83.9(5) yes . . .
C5 Ir1 C27 148.4(5) yes . . .
C5 Ir1 C28 142.6(5) yes . . .
C5 Ir1 C29 105.1(5) yes . . .
C5 Ir1 C30 90.6(5) yes . . .
C5 Ir1 C31 111.6(5) yes . . .
C27 Ir1 C28 35.0(5) yes . . .
C27 Ir1 C29 61.5(5) yes . . .
C27 Ir1 C30 61.1(5) yes . . .
C27 Ir1 C31 37.1(5) yes . . .
C28 Ir1 C29 37.5(5) yes . . .
C28 Ir1 C30 61.0(4) yes . . .
C28 Ir1 C31 60.7(5) yes . . .
C29 Ir1 C30 37.4(5) yes . . .
C29 Ir1 C31 62.6(5) yes . . .
C30 Ir1 C31 36.9(5) yes . . .
F29 F12 F30 146(3) yes . . .
F29 F12 C51 52.5(16) yes . . .
F30 F12 C51 104(3) yes . . .
F29 F13 C51 66(3) yes . . .
F12 F29 F13 135(4) yes . . .
F12 F29 C51 52.8(14) yes . . .
F13 F29 C51 82(3) yes . . .
F12 F30 C51 52(3) yes . . .
Ir1 N1 C22 122.0(9) yes . . .
Ir1 N1 C26 119.5(8) yes . . .
C22 N1 C26 118.3(10) yes . . .
Ir1 C1 C2 69.3(6) yes . . .
Ir1 C1 C10 125.0(9) yes . . .
Ir1 C1 C16 104.8(7) yes . . .
C2 C1 C10 120.8(10) yes . . .
C2 C1 C16 119.0(13) yes . . .
C10 C1 C16 111.4(10) yes . . .
Ir1 C2 C1 71.7(6) yes . . .
Ir1 C2 C3 109.1(8) yes . . .
C1 C2 C3 117.3(12) yes . . .
O1 C3 C2 119.0(13) yes . . .
O1 C3 C4 127.2(13) yes . . .
C2 C3 C4 113.8(10) yes . . .
C3 C4 C5 118.1(12) yes . . .
C3 C4 C9 121.5(11) yes . . .
C5 C4 C9 120.3(13) yes . . .
Ir1 C5 C4 115.0(10) yes . . .
Ir1 C5 C6 126.0(9) yes . . .
C4 C5 C6 119.0(12) yes . . .
C5 C6 C7 120.2(12) yes . . .
C6 C7 C8 120.3(15) yes . . .
C7 C8 C9 118.6(16) yes . . .
C4 C9 C8 121.5(13) yes . . .
C1 C10 C11 115.7(12) yes . . .
C1 C10 C15 127.3(11) yes . . .
C11 C10 C15 117.0(13) yes . . .
C10 C11 C12 122.8(15) yes . . .
C11 C12 C13 120.4(13) yes . . .
C12 C13 C14 118.5(15) yes . . .
C13 C14 C15 119.8(14) yes . . .
C10 C15 C14 121.3(12) yes . . .
C1 C16 C17 121.3(11) yes . . .
C1 C16 C21 117.5(13) yes . . .
C17 C16 C21 121.2(12) yes . . .
F1 C17 C16 121.7(11) yes . . .
F1 C17 C18 117.1(12) yes . . .
C16 C17 C18 121.2(11) yes . . .
F2 C18 C17 119.7(11) yes . . .
F2 C18 C19 121.2(12) yes . . .
C17 C18 C19 119.1(13) yes . . .
F3 C19 C18 119.8(14) yes . . .
F3 C19 C20 120.0(12) yes . . .
C18 C19 C20 120.2(12) yes . . .
F4 C20 C19 116.1(11) yes . . .
F4 C20 C21 122.7(12) yes . . .
C19 C20 C21 121.2(11) yes . . .
C16 C21 C20 117.1(13) yes . . .
C16 C21 C22 124.0(13) yes . . .
C20 C21 C22 118.9(11) yes . . .
N1 C22 C21 119.2(11) yes . . .
N1 C22 C23 119.4(13) yes . . .
C21 C22 C23 121.3(12) yes . . .
C22 C23 C24 121.8(14) yes . . .
C23 C24 C25 118.5(13) yes . . .
C24 C25 C26 118.0(12) yes . . .
N1 C26 C25 123.9(11) yes . . .
Ir1 C27 C28 72.4(9) yes . . .
Ir1 C27 C31 68.3(8) yes . . .
Ir1 C27 C32 128.5(9) yes . . .
C28 C27 C31 107.8(11) yes . . .
C28 C27 C32 126.4(11) yes . . .
C31 C27 C32 125.5(11) yes . . .
Ir1 C28 C27 72.6(7) yes . . .
Ir1 C28 C29 68.4(7) yes . . .
Ir1 C28 C33 127.8(10) yes . . .
C27 C28 C29 109.2(10) yes . . .
C27 C28 C33 127.1(12) yes . . .
C29 C28 C33 123.6(12) yes . . .
Ir1 C29 C28 74.1(7) yes . . .
Ir1 C29 C30 71.5(7) yes . . .
Ir1 C29 C34 129.3(12) yes . . .
C28 C29 C30 105.8(12) yes . . .
C28 C29 C34 125.9(12) yes . . .
C30 C29 C34 127.1(13) yes . . .
Ir1 C30 C29 71.1(8) yes . . .
Ir1 C30 C31 71.2(7) yes . . .
Ir1 C30 C35 124.3(10) yes . . .
C29 C30 C31 109.0(11) yes . . .
C29 C30 C35 127.7(13) yes . . .
C31 C30 C35 123.3(12) yes . . .
Ir1 C31 C27 74.6(8) yes . . .
Ir1 C31 C30 71.9(8) yes . . .
Ir1 C31 C36 128.6(9) yes . . .
C27 C31 C30 107.9(10) yes . . .
C27 C31 C36 126.1(12) yes . . .
C30 C31 C36 124.9(11) yes . . .
C38 C37 C42 115.2(12) yes . . .
C38 C37 B1 119.6(11) yes . . .
C42 C37 B1 124.2(11) yes . . .
C37 C38 C39 123.3(12) yes . . .
C38 C39 C40 121.0(11) yes . . .
C38 C39 C43 120.4(12) yes . . .
C40 C39 C43 118.5(12) yes . . .
C39 C40 C41 118.0(12) yes . . .
C40 C41 C42 119.3(13) yes . . .
C40 C41 C44 118.3(12) yes . . .
C42 C41 C44 122.4(12) yes . . .
C37 C42 C41 123.2(12) yes . . .
F5 C43 F6 104.1(11) yes . . .
F5 C43 F7 105.4(11) yes . . .
F5 C43 C39 111.6(11) yes . . .
F6 C43 F7 106.5(11) yes . . .
F6 C43 C39 112.9(11) yes . . .
F7 C43 C39 115.4(12) yes . . .
F8 C44 F9 104.2(14) yes . . .
F8 C44 F10 104.0(12) yes . . .
F8 C44 C41 114.9(12) yes . . .
F9 C44 F10 105.2(12) yes . . .
F9 C44 C41 112.5(12) yes . . .
F10 C44 C41 114.8(14) yes . . .
C46 C45 C50 115.1(13) yes . . .
C46 C45 B1 120.9(10) yes . . .
C50 C45 B1 123.7(12) yes . . .
C45 C46 C47 122.5(11) yes . . .
C46 C47 C48 121.4(14) yes . . .
C46 C47 C51 118.3(13) yes . . .
C48 C47 C51 120.2(16) yes . . .
C47 C48 C49 117.4(15) yes . . .
C48 C49 C50 121.1(11) yes . . .
C48 C49 C52 116.9(14) yes . . .
C50 C49 C52 121.9(14) yes . . .
C45 C50 C49 122.5(13) yes . . .
F11 C51 F12 110.8(16) yes . . .
F11 C51 F13 102.9(16) yes . . .
F11 C51 F29 115(2) yes . . .
F11 C51 F30 92.0(15) yes . . .
F11 C51 C47 116(2) yes . . .
F12 C51 F13 106(2) yes . . .
F12 C51 F29 74.7(19) yes . . .
F12 C51 F30 24.2(14) yes . . .
F12 C51 C47 109.4(16) yes . . .
F13 C51 F29 31.2(13) yes . . .
F13 C51 F30 127(3) yes . . .
F13 C51 C47 110.8(15) yes . . .
F29 C51 F30 96(2) yes . . .
F29 C51 C47 121.5(18) yes . . .
F30 C51 C47 107.1(17) yes . . .
F14 C52 F15 107.6(16) yes . . .
F14 C52 F16 103.9(14) yes . . .
F14 C52 C49 113.0(13) yes . . .
F15 C52 F16 106.3(14) yes . . .
F15 C52 C49 113.0(14) yes . . .
F16 C52 C49 112.4(16) yes . . .
C54 C53 C58 115.3(11) yes . . .
C54 C53 B1 121.8(11) yes . . .
C58 C53 B1 122.7(11) yes . . .
C53 C54 C55 121.3(11) yes . . .
C54 C55 C56 121.7(11) yes . . .
C54 C55 C59 118.9(11) yes . . .
C56 C55 C59 119.0(10) yes . . .
C55 C56 C57 117.8(11) yes . . .
C56 C57 C58 120.3(12) yes . . .
C56 C57 C60 121.1(11) yes . . .
C58 C57 C60 118.6(12) yes . . .
C53 C58 C57 123.6(13) yes . . .
F17 C59 F18 107.8(11) yes . . .
F17 C59 F19 109.3(11) yes . . .
F17 C59 C55 111.2(14) yes . . .
F18 C59 F19 105.9(14) yes . . .
F18 C59 C55 110.6(11) yes . . .
F19 C59 C55 111.9(10) yes . . .
F20 C60 F21 106.7(10) yes . . .
F20 C60 F22 106.1(10) yes . . .
F20 C60 C57 111.0(12) yes . . .
F21 C60 F22 106.5(12) yes . . .
F21 C60 C57 113.1(11) yes . . .
F22 C60 C57 113.0(11) yes . . .
C62 C61 C66 114.8(11) yes . . .
C62 C61 B1 121.9(10) yes . . .
C66 C61 B1 123.1(10) yes . . .
C61 C62 C63 123.0(10) yes . . .
C62 C63 C64 119.4(11) yes . . .
C62 C63 C67 120.2(11) yes . . .
C64 C63 C67 120.3(11) yes . . .
C63 C64 C65 119.0(12) yes . . .
C64 C65 C66 120.5(12) yes . . .
C64 C65 C68 119.5(13) yes . . .
C66 C65 C68 119.9(12) yes . . .
C61 C66 C65 123.4(11) yes . . .
F23 C67 F24 105.2(13) yes . . .
F23 C67 F25 105.4(15) yes . . .
F23 C67 C63 112.7(15) yes . . .
F24 C67 F25 106.8(15) yes . . .
F24 C67 C63 112.9(14) yes . . .
F25 C67 C63 113.1(12) yes . . .
F26 C68 F27 106.0(12) yes . . .
F26 C68 F28 107.1(11) yes . . .
F26 C68 C65 111.5(13) yes . . .
F27 C68 F28 108.3(13) yes . . .
F27 C68 C65 112.1(12) yes . . .
F28 C68 C65 111.5(13) yes . . .
C37 B1 C45 110.8(9) yes . . .
C37 B1 C53 102.5(10) yes . . .
C37 B1 C61 113.8(11) yes . . .
C45 B1 C53 113.1(11) yes . . .
C45 B1 C61 104.0(11) yes . . .
C53 B1 C61 112.8(9) yes . . .
Ir1 C2 H2 89.222 no . . .
C1 C2 H2 121.346 no . . .
C3 C2 H2 121.337 no . . .
C5 C6 H6 119.899 no . . .
C7 C6 H6 119.917 no . . .
C6 C7 H7 119.860 no . . .
C8 C7 H7 119.850 no . . .
C7 C8 H8 120.705 no . . .
C9 C8 H8 120.680 no . . .
C4 C9 H9 119.228 no . . .
C8 C9 H9 119.230 no . . .
C10 C11 H11 118.571 no . . .
C12 C11 H11 118.581 no . . .
C11 C12 H12 119.826 no . . .
C13 C12 H12 119.818 no . . .
C12 C13 H13 120.753 no . . .
C14 C13 H13 120.745 no . . .
C13 C14 H14 120.091 no . . .
C15 C14 H14 120.086 no . . .
C10 C15 H15 119.334 no . . .
C14 C15 H15 119.349 no . . .
C22 C23 H23 119.096 no . . .
C24 C23 H23 119.099 no . . .
C23 C24 H24 120.750 no . . .
C25 C24 H24 120.756 no . . .
C24 C25 H25 120.996 no . . .
C26 C25 H25 121.002 no . . .
N1 C26 H26 118.040 no . . .
C25 C26 H26 118.028 no . . .
C27 C32 H32A 109.474 no . . .
C27 C32 H32B 109.474 no . . .
C27 C32 H32C 109.477 no . . .
H32A C32 H32B 109.466 no . . .
H32A C32 H32C 109.470 no . . .
H32B C32 H32C 109.466 no . . .
C28 C33 H33A 109.473 no . . .
C28 C33 H33B 109.464 no . . .
C28 C33 H33C 109.475 no . . .
H33A C33 H33B 109.475 no . . .
H33A C33 H33C 109.473 no . . .
H33B C33 H33C 109.466 no . . .
C29 C34 H34A 109.468 no . . .
C29 C34 H34B 109.476 no . . .
C29 C34 H34C 109.464 no . . .
H34A C34 H34B 109.471 no . . .
H34A C34 H34C 109.473 no . . .
H34B C34 H34C 109.476 no . . .
C30 C35 H35A 109.478 no . . .
C30 C35 H35B 109.463 no . . .
C30 C35 H35C 109.477 no . . .
H35A C35 H35B 109.468 no . . .
H35A C35 H35C 109.471 no . . .
H35B C35 H35C 109.470 no . . .
C31 C36 H36A 109.470 no . . .
C31 C36 H36B 109.461 no . . .
C31 C36 H36C 109.471 no . . .
H36A C36 H36B 109.470 no . . .
H36A C36 H36C 109.478 no . . .
H36B C36 H36C 109.477 no . . .
C37 C38 H38 118.374 no . . .
C39 C38 H38 118.376 no . . .
C39 C40 H40 120.991 no . . .
C41 C40 H40 120.997 no . . .
C37 C42 H42 118.386 no . . .
C41 C42 H42 118.381 no . . .
C45 C46 H46 118.776 no . . .
C47 C46 H46 118.773 no . . .
C47 C48 H48 121.271 no . . .
C49 C48 H48 121.280 no . . .
C45 C50 H50 118.766 no . . .
C49 C50 H50 118.779 no . . .
C53 C54 H54 119.323 no . . .
C55 C54 H54 119.331 no . . .
C55 C56 H56 121.098 no . . .
C57 C56 H56 121.103 no . . .
C53 C58 H58 118.220 no . . .
C57 C58 H58 118.220 no . . .
C61 C62 H62 118.522 no . . .
C63 C62 H62 118.514 no . . .
C63 C64 H64 120.508 no . . .
C65 C64 H64 120.506 no . . .
C61 C66 H66 118.296 no . . .
C65 C66 H66 118.309 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N1 Ir1 C1 C2 174.8(6) no . . . .
N1 Ir1 C1 C10 61.0(8) no . . . .
N1 Ir1 C1 C16 -69.4(7) no . . . .
C1 Ir1 N1 C22 47.8(7) no . . . .
C1 Ir1 N1 C26 -138.4(8) no . . . .
N1 Ir1 C2 C1 -5.8(7) no . . . .
N1 Ir1 C2 C3 107.5(7) no . . . .
C2 Ir1 N1 C22 51.6(9) no . . . .
C2 Ir1 N1 C26 -134.6(7) no . . . .
N1 Ir1 C5 C4 -124.9(8) no . . . .
N1 Ir1 C5 C6 57.6(10) no . . . .
C5 Ir1 N1 C22 136.1(7) no . . . .
C5 Ir1 N1 C26 -50.1(8) no . . . .
N1 Ir1 C27 C28 -46.2(6) no . . . .
N1 Ir1 C27 C31 -164.4(4) no . . . .
N1 Ir1 C27 C32 76.7(9) no . . . .
C27 Ir1 N1 C22 -56.9(8) no . . . .
C27 Ir1 N1 C26 116.9(7) no . . . .
N1 Ir1 C28 C27 137.5(5) no . . . .
N1 Ir1 C28 C29 -102.8(6) no . . . .
N1 Ir1 C28 C33 13.6(9) no . . . .
C28 Ir1 N1 C22 -81.4(7) no . . . .
C28 Ir1 N1 C26 92.4(7) no . . . .
N1 Ir1 C29 C28 77.2(6) no . . . .
N1 Ir1 C29 C30 -169.6(6) no . . . .
N1 Ir1 C29 C34 -46.5(10) no . . . .
C29 Ir1 N1 C22 -118.0(8) no . . . .
C29 Ir1 N1 C26 55.8(8) no . . . .
N1 Ir1 C30 C29 13.7(9) no . . . .
N1 Ir1 C30 C31 132.3(5) no . . . .
N1 Ir1 C30 C35 -109.6(9) no . . . .
C30 Ir1 N1 C22 -126.3(7) no . . . .
C30 Ir1 N1 C26 47.5(10) no . . . .
N1 Ir1 C31 C27 26.6(10) no . . . .
N1 Ir1 C31 C30 -88.6(8) no . . . .
N1 Ir1 C31 C36 150.8(7) no . . . .
C31 Ir1 N1 C22 -73.7(10) no . . . .
C31 Ir1 N1 C26 100.1(10) no . . . .
C1 Ir1 C2 C1 0.0(6) no . . . .
C1 Ir1 C2 C3 113.4(11) no . . . .
C2 Ir1 C1 C2 -0.0(6) no . . . .
C2 Ir1 C1 C10 -113.8(11) no . . . .
C2 Ir1 C1 C16 115.9(11) no . . . .
C1 Ir1 C5 C4 -45.7(9) no . . . .
C1 Ir1 C5 C6 136.8(10) no . . . .
C5 Ir1 C1 C2 76.8(6) no . . . .
C5 Ir1 C1 C10 -37.0(8) no . . . .
C5 Ir1 C1 C16 -167.4(7) no . . . .
C1 Ir1 C27 C28 -131.2(5) no . . . .
C1 Ir1 C27 C31 110.6(5) no . . . .
C1 Ir1 C27 C32 -8.3(10) no . . . .
C27 Ir1 C1 C2 -76.3(6) no . . . .
C27 Ir1 C1 C10 170.0(7) no . . . .
C27 Ir1 C1 C16 39.6(8) no . . . .
C1 Ir1 C28 C27 64.4(7) no . . . .
C1 Ir1 C28 C29 -175.9(5) no . . . .
C1 Ir1 C28 C33 -59.5(12) no . . . .
C28 Ir1 C1 C2 -109.1(6) no . . . .
C28 Ir1 C1 C10 137.1(7) no . . . .
C28 Ir1 C1 C16 6.8(10) no . . . .
C1 Ir1 C30 C29 -154.9(7) no . . . .
C1 Ir1 C30 C31 -36.3(11) no . . . .
C1 Ir1 C30 C35 81.8(14) no . . . .
C30 Ir1 C1 C2 -14.0(12) no . . . .
C30 Ir1 C1 C10 -127.7(9) no . . . .
C30 Ir1 C1 C16 101.9(9) no . . . .
C1 Ir1 C31 C27 -84.5(5) no . . . .
C1 Ir1 C31 C30 160.3(4) no . . . .
C1 Ir1 C31 C36 39.7(11) no . . . .
C31 Ir1 C1 C2 -37.3(7) no . . . .
C31 Ir1 C1 C10 -151.0(7) no . . . .
C31 Ir1 C1 C16 78.6(7) no . . . .
C2 Ir1 C5 C4 -7.4(8) no . . . .
C2 Ir1 C5 C6 175.0(11) no . . . .
C5 Ir1 C2 C1 -100.2(6) no . . . .
C5 Ir1 C2 C3 13.2(7) no . . . .
C2 Ir1 C27 C28 -169.1(5) no . . . .
C2 Ir1 C27 C31 72.7(5) no . . . .
C2 Ir1 C27 C32 -46.1(9) no . . . .
C27 Ir1 C2 C1 111.4(6) no . . . .
C27 Ir1 C2 C3 -135.2(7) no . . . .
C2 Ir1 C28 C27 14.1(8) no . . . .
C2 Ir1 C28 C29 133.9(6) no . . . .
C2 Ir1 C28 C33 -109.7(10) no . . . .
C28 Ir1 C2 C1 103.3(7) no . . . .
C28 Ir1 C2 C3 -143.3(6) no . . . .
C2 Ir1 C29 C28 -86.1(9) no . . . .
C2 Ir1 C29 C30 27.0(12) no . . . .
C2 Ir1 C29 C34 150.2(8) no . . . .
C29 Ir1 C2 C1 155.2(7) no . . . .
C29 Ir1 C2 C3 -91.4(11) no . . . .
C2 Ir1 C30 C29 -164.2(5) no . . . .
C2 Ir1 C30 C31 -45.6(6) no . . . .
C2 Ir1 C30 C35 72.5(11) no . . . .
C30 Ir1 C2 C1 172.4(5) no . . . .
C30 Ir1 C2 C3 -74.2(8) no . . . .
C2 Ir1 C31 C27 -107.0(5) no . . . .
C2 Ir1 C31 C30 137.8(5) no . . . .
C2 Ir1 C31 C36 17.2(9) no . . . .
C31 Ir1 C2 C1 146.9(6) no . . . .
C31 Ir1 C2 C3 -99.7(8) no . . . .
C5 Ir1 C27 C28 108.7(8) no . . . .
C5 Ir1 C27 C31 -9.5(11) no . . . .
C5 Ir1 C27 C32 -128.4(9) no . . . .
C27 Ir1 C5 C4 78.7(11) no . . . .
C27 Ir1 C5 C6 -98.8(12) no . . . .
C5 Ir1 C28 C27 -125.3(8) no . . . .
C5 Ir1 C28 C29 -5.6(11) no . . . .
C5 Ir1 C28 C33 110.9(10) no . . . .
C28 Ir1 C5 C4 142.0(7) no . . . .
C28 Ir1 C5 C6 -35.5(15) no . . . .
C5 Ir1 C29 C28 176.5(6) no . . . .
C5 Ir1 C29 C30 -70.4(7) no . . . .
C5 Ir1 C29 C34 52.8(10) no . . . .
C29 Ir1 C5 C4 138.5(8) no . . . .
C29 Ir1 C5 C6 -39.0(11) no . . . .
C5 Ir1 C30 C29 114.6(6) no . . . .
C5 Ir1 C30 C31 -126.8(5) no . . . .
C5 Ir1 C30 C35 -8.7(10) no . . . .
C30 Ir1 C5 C4 103.6(9) no . . . .
C30 Ir1 C5 C6 -73.9(10) no . . . .
C5 Ir1 C31 C27 174.7(5) no . . . .
C5 Ir1 C31 C30 59.5(6) no . . . .
C5 Ir1 C31 C36 -61.2(10) no . . . .
C31 Ir1 C5 C4 72.5(9) no . . . .
C31 Ir1 C5 C6 -105.0(10) no . . . .
C27 Ir1 C28 C27 -0.0(5) no . . . .
C27 Ir1 C28 C29 119.7(9) no . . . .
C27 Ir1 C28 C33 -123.9(13) no . . . .
C28 Ir1 C27 C28 0.0(5) no . . . .
C28 Ir1 C27 C31 -118.2(9) no . . . .
C28 Ir1 C27 C32 123.0(12) no . . . .
C27 Ir1 C29 C28 -34.5(5) no . . . .
C27 Ir1 C29 C30 78.6(7) no . . . .
C27 Ir1 C29 C34 -158.2(11) no . . . .
C29 Ir1 C27 C28 37.0(5) no . . . .
C29 Ir1 C27 C31 -81.2(6) no . . . .
C29 Ir1 C27 C32 159.9(10) no . . . .
C27 Ir1 C30 C29 -80.0(6) no . . . .
C27 Ir1 C30 C31 38.6(5) no . . . .
C27 Ir1 C30 C35 156.7(11) no . . . .
C30 Ir1 C27 C28 79.9(6) no . . . .
C30 Ir1 C27 C31 -38.3(5) no . . . .
C30 Ir1 C27 C32 -157.2(10) no . . . .
C27 Ir1 C31 C27 -0.0(5) no . . . .
C27 Ir1 C31 C30 -115.2(8) no . . . .
C27 Ir1 C31 C36 124.2(13) no . . . .
C31 Ir1 C27 C28 118.2(8) no . . . .
C31 Ir1 C27 C31 -0.0(5) no . . . .
C31 Ir1 C27 C32 -118.8(12) no . . . .
C28 Ir1 C29 C28 0.0(6) no . . . .
C28 Ir1 C29 C30 113.1(11) no . . . .
C28 Ir1 C29 C34 -123.7(13) no . . . .
C29 Ir1 C28 C27 -119.7(10) no . . . .
C29 Ir1 C28 C29 -0.0(6) no . . . .
C29 Ir1 C28 C33 116.4(14) no . . . .
C28 Ir1 C30 C29 -39.8(5) no . . . .
C28 Ir1 C30 C31 78.8(6) no . . . .
C28 Ir1 C30 C35 -163.1(12) no . . . .
C30 Ir1 C28 C27 -80.0(6) no . . . .
C30 Ir1 C28 C29 39.7(6) no . . . .
C30 Ir1 C28 C33 156.1(12) no . . . .
C28 Ir1 C31 C27 35.4(5) no . . . .
C28 Ir1 C31 C30 -79.8(5) no . . . .
C28 Ir1 C31 C36 159.6(11) no . . . .
C31 Ir1 C28 C27 -37.6(5) no . . . .
C31 Ir1 C28 C29 82.1(6) no . . . .
C31 Ir1 C28 C33 -161.4(11) no . . . .
C29 Ir1 C30 C29 -0.0(7) no . . . .
C29 Ir1 C30 C31 118.6(10) no . . . .
C29 Ir1 C30 C35 -123.3(14) no . . . .
C30 Ir1 C29 C28 -113.1(11) no . . . .
C30 Ir1 C29 C30 0.0(6) no . . . .
C30 Ir1 C29 C34 123.2(14) no . . . .
C29 Ir1 C31 C27 78.3(5) no . . . .
C29 Ir1 C31 C30 -36.9(5) no . . . .
C29 Ir1 C31 C36 -157.6(11) no . . . .
C31 Ir1 C29 C28 -76.7(6) no . . . .
C31 Ir1 C29 C30 36.4(5) no . . . .
C31 Ir1 C29 C34 159.6(11) no . . . .
C30 Ir1 C31 C27 115.2(8) no . . . .
C30 Ir1 C31 C30 -0.0(5) no . . . .
C30 Ir1 C31 C36 -120.6(12) no . . . .
C31 Ir1 C30 C29 -118.6(9) no . . . .
C31 Ir1 C30 C31 -0.0(5) no . . . .
C31 Ir1 C30 C35 118.1(12) no . . . .
F29 F12 F30 C51 -40(5) no . . . .
F30 F12 F29 F13 50(8) no . . . .
F30 F12 F29 C51 52(6) no . . . .
F29 F12 C51 F11 112(3) no . . . .
F29 F12 C51 F13 0.9(12) no . . . .
F29 F12 C51 F29 -0.0(11) no . . . .
F29 F12 C51 F30 153(3) no . . . .
F29 F12 C51 C47 -118.5(19) no . . . .
C51 F12 F29 F13 -2(4) no . . . .
C51 F12 F29 C51 -0.0(11) no . . . .
F30 F12 C51 F11 -41(4) no . . . .
F30 F12 C51 F13 -152(3) no . . . .
F30 F12 C51 F29 -153(3) no . . . .
F30 F12 C51 F30 0(3) no . . . .
F30 F12 C51 C47 89(3) no . . . .
C51 F12 F30 C51 0.0(11) no . . . .
F29 F13 C51 F11 -118(3) no . . . .
F29 F13 C51 F12 -2(3) no . . . .
F29 F13 C51 F29 0(2) no . . . .
F29 F13 C51 F30 -16(3) no . . . .
F29 F13 C51 C47 117(3) no . . . .
C51 F13 F29 F12 2(3) no . . . .
C51 F13 F29 C51 0.0(9) no . . . .
F12 F29 C51 F11 -106.1(19) no . . . .
F12 F29 C51 F12 -0.0(7) no . . . .
F12 F29 C51 F13 -178(3) no . . . .
F12 F29 C51 F30 -10.8(8) no . . . .
F12 F29 C51 C47 103.7(18) no . . . .
F13 F29 C51 F11 72(3) no . . . .
F13 F29 C51 F12 178(3) no . . . .
F13 F29 C51 F13 0.0(11) no . . . .
F13 F29 C51 F30 167(2) no . . . .
F13 F29 C51 C47 -78(3) no . . . .
F12 F30 C51 F11 142(4) no . . . .
F12 F30 C51 F12 0.0(18) no . . . .
F12 F30 C51 F13 34(4) no . . . .
F12 F30 C51 F29 26(3) no . . . .
F12 F30 C51 C47 -99(3) no . . . .
Ir1 N1 C22 C21 -5.1(14) no . . . .
Ir1 N1 C22 C23 176.3(7) no . . . .
Ir1 N1 C26 C25 -176.2(7) no . . . .
C22 N1 C26 C25 -2.2(17) no . . . .
C26 N1 C22 C21 -179.0(10) no . . . .
C26 N1 C22 C23 2.4(16) no . . . .
Ir1 C1 C2 Ir1 0.000(15) no . . . .
Ir1 C1 C2 C3 -102.6(9) no . . . .
Ir1 C1 C10 C11 170.6(6) no . . . .
Ir1 C1 C10 C15 -10.8(15) no . . . .
Ir1 C1 C16 C17 -121.8(10) no . . . .
Ir1 C1 C16 C21 58.8(12) no . . . .
C2 C1 C10 C11 85.5(13) no . . . .
C2 C1 C10 C15 -95.9(13) no . . . .
C10 C1 C2 Ir1 119.3(11) no . . . .
C10 C1 C2 C3 16.7(15) no . . . .
C2 C1 C16 C17 -47.5(15) no . . . .
C2 C1 C16 C21 133.1(11) no . . . .
C16 C1 C2 Ir1 -95.9(9) no . . . .
C16 C1 C2 C3 161.5(9) no . . . .
C10 C1 C16 C17 100.3(13) no . . . .
C10 C1 C16 C21 -79.0(12) no . . . .
C16 C1 C10 C11 -61.7(12) no . . . .
C16 C1 C10 C15 116.9(12) no . . . .
Ir1 C2 C3 O1 162.9(10) no . . . .
Ir1 C2 C3 C4 -17.4(13) no . . . .
C1 C2 C3 O1 -118.3(13) no . . . .
C1 C2 C3 C4 61.4(14) no . . . .
O1 C3 C4 C5 -167.7(13) no . . . .
O1 C3 C4 C9 8(3) no . . . .
C2 C3 C4 C5 12.6(17) no . . . .
C2 C3 C4 C9 -171.2(11) no . . . .
C3 C4 C5 Ir1 -0.8(16) no . . . .
C3 C4 C5 C6 176.9(11) no . . . .
C3 C4 C9 C8 -178.1(12) no . . . .
C5 C4 C9 C8 -2(2) no . . . .
C9 C4 C5 Ir1 -177.0(11) no . . . .
C9 C4 C5 C6 0.7(19) no . . . .
Ir1 C5 C6 C7 178.6(8) no . . . .
C4 C5 C6 C7 1(2) no . . . .
C5 C6 C7 C8 -2(3) no . . . .
C6 C7 C8 C9 1(3) no . . . .
C7 C8 C9 C4 1(3) no . . . .
C1 C10 C11 C12 -178.9(10) no . . . .
C1 C10 C15 C14 179.6(10) no . . . .
C11 C10 C15 C14 -1.8(16) no . . . .
C15 C10 C11 C12 2.3(17) no . . . .
C10 C11 C12 C13 -3.5(19) no . . . .
C11 C12 C13 C14 4(2) no . . . .
C12 C13 C14 C15 -3(2) no . . . .
C13 C14 C15 C10 2.5(19) no . . . .
C1 C16 C17 F1 -0.8(19) no . . . .
C1 C16 C17 C18 -179.9(10) no . . . .
C1 C16 C21 C20 -179.1(11) no . . . .
C1 C16 C21 C22 1(2) no . . . .
C17 C16 C21 C20 2(2) no . . . .
C17 C16 C21 C22 -178.0(12) no . . . .
C21 C16 C17 F1 178.5(12) no . . . .
C21 C16 C17 C18 -1(2) no . . . .
F1 C17 C18 F2 0.1(18) no . . . .
F1 C17 C18 C19 -179.0(10) no . . . .
C16 C17 C18 F2 179.3(12) no . . . .
C16 C17 C18 C19 0.2(19) no . . . .
F2 C18 C19 F3 1(2) no . . . .
F2 C18 C19 C20 -179.9(11) no . . . .
C17 C18 C19 F3 -179.6(12) no . . . .
C17 C18 C19 C20 -1(2) no . . . .
F3 C19 C20 F4 0.9(19) no . . . .
F3 C19 C20 C21 -179.4(11) no . . . .
C18 C19 C20 F4 -177.8(12) no . . . .
C18 C19 C20 C21 2(2) no . . . .
F4 C20 C21 C16 177.5(11) no . . . .
F4 C20 C21 C22 -3(2) no . . . .
C19 C20 C21 C16 -2(2) no . . . .
C19 C20 C21 C22 177.4(12) no . . . .
C16 C21 C22 N1 -34(2) no . . . .
C16 C21 C22 C23 144.5(13) no . . . .
C20 C21 C22 N1 146.4(12) no . . . .
C20 C21 C22 C23 -35.1(19) no . . . .
N1 C22 C23 C24 -2(2) no . . . .
C21 C22 C23 C24 179.7(12) no . . . .
C22 C23 C24 C25 1(2) no . . . .
C23 C24 C25 C26 -0.3(19) no . . . .
C24 C25 C26 N1 1.1(19) no . . . .
Ir1 C27 C28 Ir1 -0.0 no . . . .
Ir1 C27 C28 C29 -58.8(8) no . . . .
Ir1 C27 C28 C33 124.6(12) no . . . .
Ir1 C27 C31 Ir1 -0.0 no . . . .
Ir1 C27 C31 C30 64.7(8) no . . . .
Ir1 C27 C31 C36 -126.8(11) no . . . .
C28 C27 C31 Ir1 -62.0(10) no . . . .
C28 C27 C31 C30 2.8(14) no . . . .
C28 C27 C31 C36 171.2(11) no . . . .
C31 C27 C28 Ir1 59.3(9) no . . . .
C31 C27 C28 C29 0.6(14) no . . . .
C31 C27 C28 C33 -176.1(11) no . . . .
C32 C27 C28 Ir1 -125.3(14) no . . . .
C32 C27 C28 C29 175.9(12) no . . . .
C32 C27 C28 C33 -1(3) no . . . .
C32 C27 C31 Ir1 122.6(13) no . . . .
C32 C27 C31 C30 -172.7(11) no . . . .
C32 C27 C31 C36 -4(2) no . . . .
Ir1 C28 C29 Ir1 -0.000(13) no . . . .
Ir1 C28 C29 C30 -64.9(7) no . . . .
Ir1 C28 C29 C34 127.4(14) no . . . .
C27 C28 C29 Ir1 61.4(10) no . . . .
C27 C28 C29 C30 -3.6(14) no . . . .
C27 C28 C29 C34 -171.2(12) no . . . .
C33 C28 C29 Ir1 -121.8(14) no . . . .
C33 C28 C29 C30 173.2(12) no . . . .
C33 C28 C29 C34 6(3) no . . . .
Ir1 C29 C30 Ir1 -0.000(13) no . . . .
Ir1 C29 C30 C31 -61.5(8) no . . . .
Ir1 C29 C30 C35 119.3(13) no . . . .
C28 C29 C30 Ir1 66.8(9) no . . . .
C28 C29 C30 C31 5.3(14) no . . . .
C28 C29 C30 C35 -173.9(11) no . . . .
C34 C29 C30 Ir1 -125.8(17) no . . . .
C34 C29 C30 C31 172.7(14) no . . . .
C34 C29 C30 C35 -6(3) no . . . .
Ir1 C30 C31 Ir1 0.000(10) no . . . .
Ir1 C30 C31 C27 -66.5(7) no . . . .
Ir1 C30 C31 C36 124.9(11) no . . . .
C29 C30 C31 Ir1 61.4(10) no . . . .
C29 C30 C31 C27 -5.1(14) no . . . .
C29 C30 C31 C36 -173.7(11) no . . . .
C35 C30 C31 Ir1 -119.3(14) no . . . .
C35 C30 C31 C27 174.2(12) no . . . .
C35 C30 C31 C36 6(2) no . . . .
C38 C37 C42 C41 -1.9(17) no . . . .
C42 C37 C38 C39 1.6(15) no . . . .
C38 C37 B1 C45 46.5(13) no . . . .
C38 C37 B1 C53 -74.5(12) no . . . .
C38 C37 B1 C61 163.3(9) no . . . .
B1 C37 C38 C39 170.7(9) no . . . .
C42 C37 B1 C45 -145.4(11) no . . . .
C42 C37 B1 C53 93.6(13) no . . . .
C42 C37 B1 C61 -28.6(16) no . . . .
B1 C37 C42 C41 -170.5(10) no . . . .
C37 C38 C39 C40 -0.5(16) no . . . .
C37 C38 C39 C43 -177.0(9) no . . . .
C38 C39 C40 C41 -0.4(16) no . . . .
C38 C39 C43 F5 111.6(13) no . . . .
C38 C39 C43 F6 -131.6(11) no . . . .
C38 C39 C43 F7 -8.8(15) no . . . .
C40 C39 C43 F5 -65.0(13) no . . . .
C40 C39 C43 F6 51.9(15) no . . . .
C40 C39 C43 F7 174.7(9) no . . . .
C43 C39 C40 C41 176.1(9) no . . . .
C39 C40 C41 C42 0.1(15) no . . . .
C39 C40 C41 C44 180.0(9) no . . . .
C40 C41 C42 C37 1.1(18) no . . . .
C40 C41 C44 F8 -42.2(16) no . . . .
C40 C41 C44 F9 76.9(13) no . . . .
C40 C41 C44 F10 -162.8(10) no . . . .
C42 C41 C44 F8 137.7(12) no . . . .
C42 C41 C44 F9 -103.3(14) no . . . .
C42 C41 C44 F10 17.1(16) no . . . .
C44 C41 C42 C37 -178.7(10) no . . . .
C46 C45 C50 C49 -0.9(17) no . . . .
C50 C45 C46 C47 -0.8(16) no . . . .
C46 C45 B1 C37 -150.0(10) no . . . .
C46 C45 B1 C53 -35.5(14) no . . . .
C46 C45 B1 C61 87.3(12) no . . . .
B1 C45 C46 C47 -175.7(9) no . . . .
C50 C45 B1 C37 35.6(15) no . . . .
C50 C45 B1 C53 150.1(11) no . . . .
C50 C45 B1 C61 -87.1(13) no . . . .
B1 C45 C50 C49 173.8(10) no . . . .
C45 C46 C47 C48 1.1(18) no . . . .
C45 C46 C47 C51 -173.7(10) no . . . .
C46 C47 C48 C49 0.5(18) no . . . .
C46 C47 C51 F11 46(2) no . . . .
C46 C47 C51 F12 -80.0(18) no . . . .
C46 C47 C51 F13 163.6(12) no . . . .
C46 C47 C51 F29 -163.6(13) no . . . .
C46 C47 C51 F30 -54.7(18) no . . . .
C48 C47 C51 F11 -128.4(16) no . . . .
C48 C47 C51 F12 105.2(17) no . . . .
C48 C47 C51 F13 -11(2) no . . . .
C48 C47 C51 F29 22(3) no . . . .
C48 C47 C51 F30 130.5(14) no . . . .
C51 C47 C48 C49 175.1(12) no . . . .
C47 C48 C49 C50 -2.2(18) no . . . .
C47 C48 C49 C52 175.4(10) no . . . .
C48 C49 C50 C45 2.5(19) no . . . .
C48 C49 C52 F14 -68.9(18) no . . . .
C48 C49 C52 F15 53.5(19) no . . . .
C48 C49 C52 F16 173.8(11) no . . . .
C50 C49 C52 F14 108.7(17) no . . . .
C50 C49 C52 F15 -128.9(15) no . . . .
C50 C49 C52 F16 -8.6(19) no . . . .
C52 C49 C50 C45 -175.0(11) no . . . .
C54 C53 C58 C57 -0(2) no . . . .
C58 C53 C54 C55 0.6(18) no . . . .
C54 C53 B1 C37 -87.4(13) no . . . .
C54 C53 B1 C45 153.2(11) no . . . .
C54 C53 B1 C61 35.5(17) no . . . .
B1 C53 C54 C55 174.9(10) no . . . .
C58 C53 B1 C37 86.6(15) no . . . .
C58 C53 B1 C45 -32.8(17) no . . . .
C58 C53 B1 C61 -150.6(13) no . . . .
B1 C53 C58 C57 -174.6(12) no . . . .
C53 C54 C55 C56 0.8(19) no . . . .
C53 C54 C55 C59 173.2(11) no . . . .
C54 C55 C56 C57 -2.5(19) no . . . .
C54 C55 C59 F17 -89.7(15) no . . . .
C54 C55 C59 F18 150.6(12) no . . . .
C54 C55 C59 F19 32.8(18) no . . . .
C56 C55 C59 F17 82.9(15) no . . . .
C56 C55 C59 F18 -36.8(18) no . . . .
C56 C55 C59 F19 -154.7(12) no . . . .
C59 C55 C56 C57 -174.8(11) no . . . .
C55 C56 C57 C58 2.7(19) no . . . .
C55 C56 C57 C60 -178.2(11) no . . . .
C56 C57 C58 C53 -1(3) no . . . .
C56 C57 C60 F20 106.6(13) no . . . .
C56 C57 C60 F21 -13.2(19) no . . . .
C56 C57 C60 F22 -134.3(13) no . . . .
C58 C57 C60 F20 -74.3(17) no . . . .
C58 C57 C60 F21 165.8(13) no . . . .
C58 C57 C60 F22 44.7(17) no . . . .
C60 C57 C58 C53 179.5(13) no . . . .
C62 C61 C66 C65 0(2) no . . . .
C66 C61 C62 C63 -0(2) no . . . .
C62 C61 B1 C37 -42.6(17) no . . . .
C62 C61 B1 C45 78.2(15) no . . . .
C62 C61 B1 C53 -158.9(12) no . . . .
B1 C61 C62 C63 -174.9(12) no . . . .
C66 C61 B1 C37 143.5(12) no . . . .
C66 C61 B1 C45 -95.8(14) no . . . .
C66 C61 B1 C53 27.2(19) no . . . .
B1 C61 C66 C65 174.4(12) no . . . .
C61 C62 C63 C64 1(3) no . . . .
C61 C62 C63 C67 179.0(12) no . . . .
C62 C63 C64 C65 -1(3) no . . . .
C62 C63 C67 F23 -71.8(19) no . . . .
C62 C63 C67 F24 47(2) no . . . .
C62 C63 C67 F25 168.7(14) no . . . .
C64 C63 C67 F23 106.5(16) no . . . .
C64 C63 C67 F24 -134.5(15) no . . . .
C64 C63 C67 F25 -13(3) no . . . .
C67 C63 C64 C65 -178.9(14) no . . . .
C63 C64 C65 C66 0(3) no . . . .
C63 C64 C65 C68 177.5(13) no . . . .
C64 C65 C66 C61 0(3) no . . . .
C64 C65 C68 F26 144.7(14) no . . . .
C64 C65 C68 F27 -96.7(17) no . . . .
C64 C65 C68 F28 25(2) no . . . .
C66 C65 C68 F26 -38(2) no . . . .
C66 C65 C68 F27 80.7(18) no . . . .
C66 C65 C68 F28 -157.6(14) no . . . .
C68 C65 C66 C61 -177.3(13) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ir1 C21 3.256(15) no . .
F1 F2 2.659(13) no . .
F1 C1 2.875(16) no . .
F1 C2 2.935(16) no . .
F1 C11 3.41(2) no . .
F1 C19 3.575(15) no . .
F2 F3 2.718(12) no . .
F3 F4 2.665(14) no . .
F4 C18 3.587(15) no . .
F4 C22 2.855(15) no . .
F4 C23 2.772(19) no . .
F5 C38 3.385(15) no . .
F5 C40 2.970(15) no . .
F6 C38 3.512(14) no . .
F6 C40 2.879(15) no . .
F7 C38 2.761(13) no . .
F8 C40 2.838(18) no . .
F8 C42 3.556(19) no . .
F9 C40 3.079(18) no . .
F9 C42 3.34(3) no . .
F10 C42 2.80(2) no . .
F11 C46 2.860(18) no . .
F11 C48 3.454(16) no . .
F12 C46 3.00(3) no . .
F12 C48 3.21(2) no . .
F13 C48 2.65(3) no . .
F14 C48 3.003(17) no . .
F14 C50 3.362(18) no . .
F15 C48 2.882(18) no . .
F15 C50 3.491(18) no . .
F16 C50 2.746(14) no . .
F17 C54 3.178(13) no . .
F17 C56 3.094(16) no . .
F18 C54 3.577(16) no . .
F18 C56 2.753(18) no . .
F19 C54 2.780(15) no . .
F19 C56 3.574(17) no . .
F20 C56 3.344(14) no . .
F20 C58 3.017(15) no . .
F21 C56 2.757(16) no . .
F21 C58 3.600(16) no . .
F22 C56 3.539(16) no . .
F22 C58 2.821(18) no . .
F23 C62 3.056(18) no . .
F23 C64 3.327(16) no . .
F24 C62 2.884(16) no . .
F24 C64 3.516(16) no . .
F25 C64 2.728(16) no . .
F26 C64 3.577(14) no . .
F26 C66 2.801(13) no . .
F27 C64 3.263(17) no . .
F27 C66 3.122(17) no . .
F28 C64 2.731(15) no . .
F28 C66 3.584(14) no . .
F29 C48 2.85(4) no . .
F30 C46 2.89(3) no . .
F30 C48 3.60(3) no . .
O1 C1 3.417(14) no . .
O1 C5 3.568(16) no . .
O1 C9 2.91(2) no . .
N1 C10 3.213(13) no . .
N1 C15 3.151(16) no . .
N1 C16 3.003(17) no . .
N1 C24 2.782(17) no . .
N1 C33 3.25(2) no . .
C1 C4 3.067(17) no . .
C1 C22 2.926(15) no . .
C2 C11 3.32(2) no . .
C2 C15 3.53(2) no . .
C2 C17 3.091(17) no . .
C2 C36 3.13(2) no . .
C3 C10 2.930(18) no . .
C3 C11 3.59(2) no . .
C3 C15 3.56(2) no . .
C4 C7 2.75(3) no . .
C4 C10 3.162(17) no . .
C4 C15 3.204(19) no . .
C5 C8 2.80(3) no . .
C5 C10 3.287(17) no . .
C5 C15 3.117(19) no . .
C5 C26 3.456(16) no . .
C5 C35 3.24(3) no . .
C6 C9 2.765(17) no . .
C6 C26 3.382(17) no . .
C6 C35 3.50(3) no . .
C10 C13 2.83(2) no . .
C10 C17 3.42(2) no . .
C10 C21 3.196(18) no . .
C10 C22 3.318(15) no . .
C11 C14 2.75(3) no . .
C11 C16 3.01(2) no . .
C11 C17 3.43(2) no . .
C12 C15 2.780(18) no . .
C15 C22 3.492(18) no . .
C15 C26 3.589(16) no . .
C16 C19 2.779(18) no . .
C16 C27 3.555(18) no . .
C16 C32 3.45(2) no . .
C17 C20 2.757(16) no . .
C17 C32 3.470(19) no . .
C18 C21 2.83(2) no . .
C20 C23 2.98(3) no . .
C22 C25 2.765(18) no . .
C22 C33 3.43(2) no . .
C23 C26 2.69(2) no . .
C26 C29 3.50(2) no . .
C26 C34 3.42(3) no . .
C32 C33 3.18(2) no . .
C32 C36 3.200(18) no . .
C33 C34 3.15(3) no . .
C34 C35 3.24(3) no . .
C35 C36 3.09(3) no . .
C37 C40 2.854(19) no . .
C37 C50 3.14(2) no . .
C37 C54 3.347(14) no . .
C37 C58 3.358(18) no . .
C37 C62 3.209(17) no . .
C38 C41 2.749(19) no . .
C38 C45 3.124(18) no . .
C38 C50 3.30(2) no . .
C38 C53 3.193(15) no . .
C38 C58 3.439(18) no . .
C39 C42 2.747(18) no . .
C42 C53 3.430(19) no . .
C42 C61 3.17(2) no . .
C42 C62 3.29(2) no . .
C45 C48 2.88(3) no . .
C45 C58 3.140(18) no . .
C45 C62 3.298(18) no . .
C45 C66 3.476(16) no . .
C46 C49 2.763(16) no . .
C46 C53 3.12(2) no . .
C46 C58 3.17(2) no . .
C46 C61 3.37(2) no . .
C47 C50 2.77(2) no . .
C50 C61 3.416(18) no . .
C50 C62 3.599(19) no . .
C53 C56 2.848(16) no . .
C53 C66 3.110(16) no . .
C54 C57 2.758(17) no . .
C54 C61 3.122(16) no . .
C54 C66 3.107(17) no . .
C55 C58 2.727(19) no . .
C61 C64 2.859(18) no . .
C62 C65 2.762(17) no . .
C63 C66 2.772(17) no . .
F1 F24 3.286(17) no . 1_545
F2 F10 3.173(14) no . 1_545
F2 F24 3.584(14) no . 1_545
F2 C42 3.517(16) no . 1_545
F2 C61 3.475(18) no . 1_545
F2 C62 3.181(17) no . 1_545
F2 C63 3.218(19) no . 1_545
F2 C64 3.530(19) no . 1_545
F3 F6 3.131(14) no . 2_464
F3 F19 2.672(14) no . 1_545
F3 C40 3.554(14) no . 2_464
F4 F6 3.401(14) no . 2_464
F4 F8 3.377(13) no . 2_464
F4 O1 3.096(12) no . 2_464
F4 C40 3.338(15) no . 2_464
F5 F25 3.428(16) no . 1_545
F5 O1 3.253(18) no . .
F5 C33 3.260(19) no . 2_565
F5 C36 3.376(14) no . .
F6 F3 3.131(14) no . 2_565
F6 F4 3.401(14) no . 2_565
F6 F26 3.187(14) no . 2_575
F6 F28 3.205(16) no . 2_575
F6 C19 3.267(16) no . 2_565
F6 C20 3.433(17) no . 2_565
F6 C32 3.378(15) no . 2_565
F7 F25 3.351(12) no . 1_545
F7 F26 2.980(11) no . 2_575
F7 F28 2.958(12) no . 2_575
F7 C68 3.554(15) no . 2_575
F8 F4 3.377(13) no . 2_565
F8 F19 3.067(15) no . 2_575
F9 F13 3.211(19) no . 2_574
F9 F29 2.94(3) no . 2_574
F9 C35 3.365(18) no . .
F9 C48 3.50(3) no . 2_574
F10 F2 3.173(14) no . 1_565
F10 F13 2.93(2) no . 2_574
F10 F18 3.400(16) no . 2_575
F10 F29 3.04(3) no . 2_574
F11 C20 3.297(18) no . 2_465
F11 C21 3.14(2) no . 2_465
F11 C22 3.419(16) no . 2_465
F11 C23 3.235(17) no . 2_465
F12 C7 3.60(3) no . 2_475
F12 C35 3.30(3) no . 2_475
F13 F9 3.211(19) no . 2_475
F13 F10 2.93(2) no . 2_475
F13 C11 3.33(2) no . 2_465
F13 C16 3.543(19) no . 2_465
F13 C17 3.30(2) no . 2_465
F13 C18 3.27(3) no . 2_465
F13 C19 3.45(2) no . 2_465
F14 F30 3.48(3) no . 2_575
F14 C8 3.48(2) no . 2_475
F14 C9 3.568(18) no . 2_475
F15 F27 2.997(19) no . 2_575
F15 F30 3.50(3) no . 2_575
F15 C34 3.45(3) no . 1_556
F16 F26 3.066(14) no . 2_575
F16 F27 3.434(16) no . 2_575
F17 C37 3.218(14) no . 2_474
F17 C41 3.321(17) no . 2_474
F17 C42 3.037(17) no . 2_474
F17 C62 3.461(15) no . 2_474
F18 F10 3.400(16) no . 2_474
F18 F24 2.880(15) no . 2_474
F18 C28 3.471(18) no . .
F18 C29 3.21(2) no . .
F18 C30 3.386(18) no . .
F18 C34 3.47(3) no . .
F19 F3 2.672(14) no . 1_565
F19 F8 3.067(15) no . 2_474
F19 C35 3.35(2) no . .
F19 C41 3.488(13) no . 2_474
F20 F25 3.149(13) no . 1_545
F20 F28 3.290(11) no . 1_545
F20 C14 3.507(17) no . 2_465
F20 C32 3.273(19) no . .
F20 C64 3.462(15) no . 1_545
F21 F23 3.305(15) no . 2_474
F21 F28 2.843(11) no . 1_545
F21 C24 3.38(2) no . 2_465
F21 C25 3.378(18) no . 2_465
F22 C14 3.143(14) no . 2_465
F22 C15 3.335(16) no . 2_465
F22 C23 3.252(19) no . 2_465
F22 C24 2.895(17) no . 2_465
F22 C25 3.193(16) no . 2_465
F23 F21 3.305(15) no . 2_575
F24 F1 3.286(17) no . 1_565
F24 F2 3.584(14) no . 1_565
F24 F18 2.880(15) no . 2_575
F25 F5 3.428(16) no . 1_565
F25 F7 3.351(12) no . 1_565
F25 F20 3.149(13) no . 1_565
F26 F6 3.187(14) no . 2_474
F26 F7 2.980(11) no . 2_474
F26 F16 3.066(14) no . 2_474
F26 C39 3.589(15) no . 2_474
F26 C43 3.372(16) no . 2_474
F27 F15 2.997(19) no . 2_474
F27 F16 3.434(16) no . 2_474
F27 C6 3.359(17) no . 2_475
F27 C25 3.423(17) no . 2_475
F27 C26 3.332(17) no . 2_475
F28 F6 3.205(16) no . 2_474
F28 F7 2.958(12) no . 2_474
F28 F20 3.290(11) no . 1_565
F28 F21 2.843(11) no . 1_565
F29 F9 2.94(3) no . 2_475
F29 F10 3.04(3) no . 2_475
F29 C18 3.36(3) no . 2_465
F29 C19 3.34(3) no . 2_465
F30 F14 3.48(3) no . 2_474
F30 F15 3.50(3) no . 2_474
O1 F4 3.096(12) no . 2_565
O1 F5 3.253(18) no . .
O1 C23 3.476(18) no . 2_565
O1 C33 3.240(18) no . 2_565
C6 F27 3.359(17) no . 2_574
C7 F12 3.60(3) no . 2_574
C8 F14 3.48(2) no . 2_574
C8 C48 3.52(2) no . 2_574
C8 C49 3.51(2) no . 2_574
C9 F14 3.568(18) no . 2_574
C11 F13 3.33(2) no . 2_564
C12 C25 3.510(17) no . 2_565
C12 C48 3.559(19) no . 2_564
C14 F20 3.507(17) no . 2_564
C14 F22 3.143(14) no . 2_564
C15 F22 3.335(16) no . 2_564
C16 F13 3.543(19) no . 2_564
C17 F13 3.30(2) no . 2_564
C18 F13 3.27(3) no . 2_564
C18 F29 3.36(3) no . 2_564
C19 F6 3.267(16) no . 2_464
C19 F13 3.45(2) no . 2_564
C19 F29 3.34(3) no . 2_564
C20 F6 3.433(17) no . 2_464
C20 F11 3.297(18) no . 2_564
C21 F11 3.14(2) no . 2_564
C22 F11 3.419(16) no . 2_564
C23 F11 3.235(17) no . 2_564
C23 F22 3.252(19) no . 2_564
C23 O1 3.476(18) no . 2_464
C24 F21 3.38(2) no . 2_564
C24 F22 2.895(17) no . 2_564
C25 F21 3.378(18) no . 2_564
C25 F22 3.193(16) no . 2_564
C25 F27 3.423(17) no . 2_574
C25 C12 3.510(17) no . 2_464
C26 F27 3.332(17) no . 2_574
C28 F18 3.471(18) no . .
C29 F18 3.21(2) no . .
C30 F18 3.386(18) no . .
C32 F6 3.378(15) no . 2_464
C32 F20 3.273(19) no . .
C33 F5 3.260(19) no . 2_464
C33 O1 3.240(18) no . 2_464
C34 F15 3.45(3) no . 1_554
C34 F18 3.47(3) no . .
C35 F9 3.365(18) no . .
C35 F12 3.30(3) no . 2_574
C35 F19 3.35(2) no . .
C36 F5 3.376(14) no . .
C36 C39 3.505(16) no . .
C37 F17 3.218(14) no . 2_575
C39 F26 3.589(15) no . 2_575
C39 C36 3.505(16) no . .
C40 F3 3.554(14) no . 2_565
C40 F4 3.338(15) no . 2_565
C41 F17 3.321(17) no . 2_575
C41 F19 3.488(13) no . 2_575
C42 F2 3.517(16) no . 1_565
C42 F17 3.037(17) no . 2_575
C43 F26 3.372(16) no . 2_575
C48 F9 3.50(3) no . 2_475
C48 C8 3.52(2) no . 2_475
C48 C12 3.559(19) no . 2_465
C49 C8 3.51(2) no . 2_475
C61 F2 3.475(18) no . 1_565
C62 F2 3.181(17) no . 1_565
C62 F17 3.461(15) no . 2_575
C63 F2 3.218(19) no . 1_565
C64 F2 3.530(19) no . 1_565
C64 F20 3.462(15) no . 1_565
C68 F7 3.554(15) no . 2_474
Ir1 H6 3.1738 no . .
Ir1 H15 3.2319 no . .
Ir1 H26 3.0284 no . .
Ir1 H32A 3.4909 no . .
Ir1 H33B 3.4620 no . .
Ir1 H34A 3.4060 no . .
Ir1 H35A 3.2965 no . .
Ir1 H36B 3.3968 no . .
F1 H2 2.8044 no . .
F1 H11 2.6286 no . .
F1 H32A 3.4903 no . .
F4 H23 2.2904 no . .
F4 H33B 3.0612 no . .
F5 H38 3.5383 no . .
F5 H40 2.8966 no . .
F6 H40 2.6880 no . .
F7 H38 2.4114 no . .
F8 H40 2.6311 no . .
F9 H40 3.0616 no . .
F9 H42 3.4479 no . .
F10 H42 2.4970 no . .
F11 H46 2.6764 no . .
F12 H46 2.9517 no . .
F12 H48 3.3524 no . .
F13 H48 2.3298 no . .
F14 H48 2.9587 no . .
F14 H50 3.5234 no . .
F15 H48 2.7023 no . .
F16 H50 2.4070 no . .
F17 H54 3.2516 no . .
F17 H56 3.1420 no . .
F18 H56 2.4918 no . .
F19 H54 2.4780 no . .
F20 H56 3.5191 no . .
F20 H58 2.9415 no . .
F21 H56 2.4606 no . .
F22 H58 2.5665 no . .
F23 H62 2.9927 no . .
F23 H64 3.4752 no . .
F24 H62 2.6720 no . .
F25 H64 2.4213 no . .
F26 H66 2.5148 no . .
F27 H64 3.3649 no . .
F27 H66 3.1079 no . .
F28 H64 2.4368 no . .
F29 H48 2.5875 no . .
F30 H46 2.6371 no . .
O1 H2 2.7856 no . .
O1 H9 2.6670 no . .
O1 H36B 3.2187 no . .
N1 H6 3.3916 no . .
N1 H15 2.5978 no . .
N1 H23 3.2318 no . .
N1 H25 3.2529 no . .
N1 H33B 2.8981 no . .
N1 H33C 3.2707 no . .
N1 H34C 3.5138 no . .
C1 H11 2.5790 no . .
C1 H15 2.7821 no . .
C2 H11 3.2609 no . .
C2 H36B 2.8001 no . .
C2 H36C 3.1576 no . .
C3 H9 2.6442 no . .
C3 H35A 3.5749 no . .
C3 H36B 2.9386 no . .
C4 H2 3.1957 no . .
C4 H6 3.2478 no . .
C4 H8 3.2426 no . .
C4 H15 3.0336 no . .
C4 H35A 3.0800 no . .
C5 H2 3.3360 no . .
C5 H7 3.2477 no . .
C5 H9 3.2703 no . .
C5 H15 2.5765 no . .
C5 H26 3.0556 no . .
C5 H34A 3.5616 no . .
C5 H35A 2.7420 no . .
C5 H35C 3.4270 no . .
C6 H8 3.2969 no . .
C6 H15 2.9174 no . .
C6 H26 2.6925 no . .
C6 H34A 3.1111 no . .
C6 H35A 3.1146 no . .
C6 H35C 3.3010 no . .
C7 H9 3.2396 no . .
C7 H15 3.5777 no . .
C8 H6 3.2984 no . .
C9 H7 3.2291 no . .
C10 H2 3.4083 no . .
C10 H12 3.2847 no . .
C10 H14 3.2769 no . .
C11 H13 3.2386 no . .
C11 H15 3.2494 no . .
C12 H14 3.2724 no . .
C13 H11 3.2309 no . .
C13 H15 3.2949 no . .
C14 H12 3.2745 no . .
C15 H11 3.2390 no . .
C15 H13 3.3014 no . .
C16 H2 2.7326 no . .
C16 H11 2.8131 no . .
C16 H32A 2.7505 no . .
C17 H2 3.0168 no . .
C17 H11 2.8478 no . .
C17 H32A 2.7378 no . .
C17 H32C 3.4300 no . .
C18 H32A 2.8992 no . .
C19 H32A 3.0435 no . .
C20 H23 2.7117 no . .
C20 H32A 3.0347 no . .
C20 H33B 3.0574 no . .
C21 H23 2.6586 no . .
C21 H32A 2.9335 no . .
C21 H33B 2.8743 no . .
C22 H15 3.2444 no . .
C22 H24 3.2671 no . .
C22 H26 3.1860 no . .
C22 H33B 2.7198 no . .
C23 H25 3.2395 no . .
C23 H33B 3.4052 no . .
C24 H26 3.2249 no . .
C25 H15 3.5476 no . .
C25 H23 3.2339 no . .
C26 H6 2.8737 no . .
C26 H15 2.7980 no . .
C26 H24 3.2360 no . .
C26 H33C 3.4450 no . .
C26 H34A 3.1584 no . .
C26 H34C 3.1325 no . .
C27 H2 2.7212 no . .
C27 H33A 2.8493 no . .
C27 H33B 2.8458 no . .
C27 H33C 3.3484 no . .
C27 H36A 3.1556 no . .
C27 H36B 3.2939 no . .
C27 H36C 2.6872 no . .
C28 H32A 2.8535 no . .
C28 H32B 2.8505 no . .
C28 H32C 3.3564 no . .
C28 H34A 3.2954 no . .
C28 H34B 3.1348 no . .
C28 H34C 2.6734 no . .
C29 H6 3.3813 no . .
C29 H26 3.1981 no . .
C29 H33A 3.1993 no . .
C29 H33B 3.2430 no . .
C29 H33C 2.6408 no . .
C29 H35A 3.2469 no . .
C29 H35B 3.2434 no . .
C29 H35C 2.7122 no . .
C30 H2 3.3551 no . .
C30 H6 3.5913 no . .
C30 H34A 2.8514 no . .
C30 H34B 2.8593 no . .
C30 H34C 3.3696 no . .
C30 H36A 2.8294 no . .
C30 H36B 2.8267 no . .
C30 H36C 3.3525 no . .
C31 H2 2.3503 no . .
C31 H32A 3.2659 no . .
C31 H32B 3.2131 no . .
C31 H32C 2.6854 no . .
C31 H35A 2.8208 no . .
C31 H35B 2.8144 no . .
C31 H35C 3.3527 no . .
C32 H2 3.0665 no . .
C32 H33A 3.1593 no . .
C32 H33B 3.1598 no . .
C32 H36C 2.7785 no . .
C33 H32A 3.1603 no . .
C33 H32B 3.1616 no . .
C33 H34C 2.7198 no . .
C34 H6 3.1819 no . .
C34 H26 2.9096 no . .
C34 H33C 2.6988 no . .
C34 H35C 2.8385 no . .
C35 H6 3.5684 no . .
C35 H34A 3.1717 no . .
C35 H34B 3.2534 no . .
C35 H36A 3.0849 no . .
C35 H36B 3.0162 no . .
C36 H2 2.3780 no . .
C36 H32C 2.7719 no . .
C36 H35A 3.0854 no . .
C36 H35B 3.0111 no . .
C37 H50 2.8081 no . .
C37 H54 3.4219 no . .
C37 H58 3.4228 no . .
C37 H62 2.8936 no . .
C38 H40 3.2570 no . .
C38 H42 3.2139 no . .
C38 H50 2.9530 no . .
C38 H58 3.2425 no . .
C40 H38 3.2396 no . .
C40 H42 3.2817 no . .
C42 H38 3.2118 no . .
C42 H40 3.2951 no . .
C42 H54 3.5295 no . .
C42 H62 2.9199 no . .
C43 H38 2.6237 no . .
C43 H40 2.6188 no . .
C44 H40 2.6459 no . .
C44 H42 2.6700 no . .
C45 H38 2.7828 no . .
C45 H58 2.7781 no . .
C45 H62 3.2974 no . .
C45 H66 3.5989 no . .
C46 H48 3.2918 no . .
C46 H50 3.2486 no . .
C46 H58 2.7315 no . .
C48 H46 3.2716 no . .
C48 H50 3.2846 no . .
C50 H38 2.9592 no . .
C50 H46 3.2519 no . .
C50 H48 3.2955 no . .
C50 H62 3.2762 no . .
C51 H46 2.5917 no . .
C51 H48 2.6352 no . .
C52 H48 2.6414 no . .
C52 H50 2.6691 no . .
C53 H38 3.1809 no . .
C53 H42 3.5802 no . .
C53 H46 2.7643 no . .
C53 H66 2.7327 no . .
C54 H56 3.2807 no . .
C54 H58 3.2264 no . .
C54 H66 2.6038 no . .
C56 H54 3.2641 no . .
C56 H58 3.2462 no . .
C58 H38 3.1019 no . .
C58 H46 2.7492 no . .
C58 H54 3.2347 no . .
C58 H56 3.2579 no . .
C59 H54 2.6533 no . .
C59 H56 2.6413 no . .
C60 H56 2.7024 no . .
C60 H58 2.5684 no . .
C61 H42 2.7957 no . .
C61 H46 3.4128 no . .
C61 H50 3.5011 no . .
C61 H54 2.7793 no . .
C62 H42 2.7964 no . .
C62 H50 3.4187 no . .
C62 H64 3.2787 no . .
C62 H66 3.2433 no . .
C64 H62 3.2655 no . .
C64 H66 3.2540 no . .
C66 H46 3.5306 no . .
C66 H54 2.6640 no . .
C66 H62 3.2432 no . .
C66 H64 3.2646 no . .
C67 H62 2.6460 no . .
C67 H64 2.6727 no . .
C68 H64 2.6647 no . .
C68 H66 2.6171 no . .
B1 H38 2.7328 no . .
B1 H42 2.8146 no . .
B1 H46 2.7609 no . .
B1 H50 2.8411 no . .
B1 H54 2.7770 no . .
B1 H58 2.7888 no . .
B1 H62 2.7882 no . .
B1 H66 2.7991 no . .
H2 H32A 3.1610 no . .
H2 H32C 2.7808 no . .
H2 H36A 3.3579 no . .
H2 H36B 2.2406 no . .
H2 H36C 2.2545 no . .
H6 H7 2.3304 no . .
H6 H15 3.2226 no . .
H6 H26 2.0321 no . .
H6 H34A 2.3412 no . .
H6 H35A 3.4347 no . .
H6 H35C 3.1780 no . .
H7 H8 2.3873 no . .
H8 H9 2.2811 no . .
H11 H12 2.2811 no . .
H12 H13 2.3494 no . .
H13 H14 2.3791 no . .
H14 H15 2.3461 no . .
H15 H26 2.9607 no . .
H23 H24 2.3102 no . .
H24 H25 2.3751 no . .
H25 H26 2.3009 no . .
H26 H34A 2.4282 no . .
H26 H34C 2.8038 no . .
H32A H33A 3.2530 no . .
H32A H33B 2.8347 no . .
H32A H36C 3.4583 no . .
H32B H33A 2.8355 no . .
H32B H33B 3.2582 no . .
H32B H36C 3.3817 no . .
H32C H36A 3.3164 no . .
H32C H36B 3.5006 no . .
H32C H36C 2.1069 no . .
H33A H34C 3.3292 no . .
H33B H34C 3.3901 no . .
H33C H34A 3.4387 no . .
H33C H34B 3.2289 no . .
H33C H34C 2.0280 no . .
H34A H35C 2.6028 no . .
H34B H35C 2.7599 no . .
H35A H36A 3.2317 no . .
H35A H36B 2.7017 no . .
H35B H36A 2.6962 no . .
H35B H36B 3.0363 no . .
H38 H50 2.8301 no . .
H38 H58 2.6673 no . .
H42 H54 3.2009 no . .
H42 H62 2.5988 no . .
H46 H58 2.5107 no . .
H46 H66 3.1739 no . .
H50 H62 2.8663 no . .
H54 H66 2.3364 no . .
F1 H33A 3.3445 no . 2_565
F1 H33C 3.1628 no . 2_565
F2 H42 2.5704 no . 1_545
F2 H62 3.5048 no . 1_545
F3 H35B 3.5153 no . 1_545
F3 H40 3.1036 no . 2_464
F3 H54 3.2157 no . 1_545
F4 H40 2.4061 no . 2_464
F5 H2 3.3606 no . .
F5 H33A 2.5673 no . 2_565
F5 H33B 3.1303 no . 2_565
F5 H36B 2.9700 no . .
F5 H36C 2.9149 no . .
F6 H32A 2.9066 no . 2_565
F6 H32B 2.9411 no . 2_565
F6 H33A 3.3580 no . 2_565
F6 H33B 3.3385 no . 2_565
F7 H13 2.9136 no . 2_465
F8 H34B 2.7793 no . 2_575
F8 H48 3.2877 no . 2_574
F9 H35A 2.5640 no . .
F9 H35B 3.3758 no . .
F9 H48 2.8322 no . 2_574
F10 H34B 2.8632 no . 2_575
F10 H48 3.1775 no . 2_574
F11 H23 2.7921 no . 2_465
F12 H7 3.5264 no . 2_475
F12 H35A 3.1633 no . 2_475
F12 H35C 2.6565 no . 2_475
F13 H11 2.9925 no . 2_465
F14 H8 2.8713 no . 2_475
F14 H9 3.0323 no . 2_475
F14 H23 3.3500 no . 1_566
F15 H6 3.2700 no . 1_556
F15 H12 3.1536 no . 2_465
F15 H34A 2.6808 no . 1_556
F15 H34B 3.5179 no . 1_556
F16 H66 2.7473 no . 2_575
F17 H42 3.2853 no . 2_474
F17 H50 2.8262 no . 2_474
F17 H62 2.5185 no . 2_474
F18 H34B 2.8703 no . .
F18 H62 3.4566 no . 2_474
F19 H34B 3.4256 no . .
F19 H35B 2.7407 no . .
F19 H35C 3.3159 no . .
F20 H14 2.7665 no . 2_465
F20 H32B 3.0309 no . .
F20 H32C 2.6390 no . .
F20 H36C 3.1881 no . .
F20 H64 2.5149 no . 1_545
F21 H24 3.0903 no . 2_465
F21 H25 3.0821 no . 2_465
F21 H32B 2.9776 no . .
F22 H14 2.9493 no . 2_465
F22 H15 3.2460 no . 2_465
F22 H23 3.5759 no . 2_465
F22 H24 3.0242 no . 2_465
F22 H25 3.4943 no . 2_465
F23 H14 3.3108 no . 2_475
F23 H24 3.5183 no . 1_566
F23 H56 3.0218 no . 2_575
F24 H33A 3.2163 no . 2_575
F24 H56 2.8679 no . 2_575
F25 H14 2.8266 no . 2_475
F25 H32C 3.5250 no . 1_565
F26 H38 3.3817 no . 2_474
F26 H50 3.3062 no . 2_474
F27 H6 2.7124 no . 2_475
F27 H7 3.2266 no . 2_475
F27 H12 3.5156 no . 1_465
F27 H25 2.9020 no . 2_475
F27 H26 2.6839 no . 2_475
F28 H25 3.1127 no . 2_475
F28 H32B 3.2778 no . 1_565
F29 H35A 3.4743 no . 2_475
F29 H35C 3.4084 no . 2_475
F30 H7 3.4037 no . 2_475
F30 H35A 3.5740 no . 2_475
F30 H35C 2.8301 no . 2_475
O1 H23 3.5109 no . 2_565
O1 H33A 3.4347 no . 2_565
O1 H33B 2.7783 no . 2_565
O1 H33C 3.0057 no . 2_565
O1 H40 3.1812 no . .
C9 H24 3.1759 no . 2_565
C11 H33C 3.5500 no . 2_565
C11 H34C 3.2908 no . 2_565
C12 H25 3.0146 no . 2_565
C12 H34C 3.3785 no . 2_565
C12 H48 3.5811 no . 2_564
C13 H25 3.0464 no . 2_565
C20 H40 3.3929 no . 2_464
C23 H9 3.1671 no . 2_464
C24 H9 3.0065 no . 2_464
C25 H12 3.3978 no . 2_464
C27 H56 3.5992 no . .
C34 H11 3.5833 no . 2_464
C34 H12 3.4793 no . 2_464
C37 H36A 3.2441 no . .
C38 H36A 3.1665 no . .
C38 H36B 3.5280 no . .
C39 H36A 3.3739 no . .
C39 H36B 3.0674 no . .
C39 H36C 3.5096 no . .
C40 H36B 2.9465 no . .
C41 H36B 3.3120 no . .
C42 H36A 3.4360 no . .
C43 H33A 3.5435 no . 2_565
C43 H36B 3.5704 no . .
C44 H34B 3.4327 no . 2_575
C44 H48 3.3880 no . 2_574
C45 H7 3.3097 no . 2_475
C45 H8 3.3808 no . 2_475
C46 H7 3.0143 no . 2_475
C46 H8 3.5913 no . 2_475
C47 H7 3.3884 no . 2_475
C47 H8 3.4926 no . 2_475
C48 H8 3.1290 no . 2_475
C48 H12 3.0981 no . 2_465
C49 H8 2.7856 no . 2_475
C49 H12 3.4321 no . 2_465
C50 H8 2.9410 no . 2_475
C52 H8 3.2894 no . 2_475
C53 H36A 2.9745 no . .
C54 H35B 3.3756 no . .
C54 H36A 2.9407 no . .
C55 H35B 3.4324 no . .
C55 H36A 3.0303 no . .
C56 H32B 3.5678 no . .
C56 H36A 3.1609 no . .
C57 H36A 3.1234 no . .
C57 H36C 3.5600 no . .
C58 H36A 3.0310 no . .
C59 H35B 3.4476 no . .
C59 H62 3.5076 no . 2_474
C60 H14 3.4454 no . 2_465
C60 H24 3.5779 no . 2_465
C60 H32B 3.4044 no . .
C60 H32C 3.5150 no . .
C60 H64 3.5975 no . 1_545
C61 H7 3.0771 no . 2_475
C62 H7 3.4288 no . 2_475
C62 H8 3.5685 no . 2_475
C63 H7 3.5987 no . 2_475
C64 H7 3.3955 no . 2_475
C65 H7 2.9965 no . 2_475
C66 H7 2.8149 no . 2_475
C67 H14 3.5046 no . 2_475
C67 H56 3.5517 no . 2_575
C68 H25 3.5785 no . 2_475
H2 F5 3.3606 no . .
H6 F15 3.2700 no . 1_554
H6 F27 2.7124 no . 2_574
H7 F12 3.5264 no . 2_574
H7 F27 3.2266 no . 2_574
H7 F30 3.4037 no . 2_574
H7 C45 3.3097 no . 2_574
H7 C46 3.0143 no . 2_574
H7 C47 3.3884 no . 2_574
H7 C61 3.0771 no . 2_574
H7 C62 3.4288 no . 2_574
H7 C63 3.5987 no . 2_574
H7 C64 3.3955 no . 2_574
H7 C65 2.9965 no . 2_574
H7 C66 2.8149 no . 2_574
H7 H46 3.1257 no . 2_574
H7 H66 3.1220 no . 2_574
H8 F14 2.8713 no . 2_574
H8 C45 3.3808 no . 2_574
H8 C46 3.5913 no . 2_574
H8 C47 3.4926 no . 2_574
H8 C48 3.1290 no . 2_574
H8 C49 2.7856 no . 2_574
H8 C50 2.9410 no . 2_574
H8 C52 3.2894 no . 2_574
H8 C62 3.5685 no . 2_574
H8 H50 3.3209 no . 2_574
H9 F14 3.0323 no . 2_574
H9 C23 3.1671 no . 2_565
H9 C24 3.0065 no . 2_565
H9 H23 2.8250 no . 2_565
H9 H24 2.5227 no . 2_565
H11 F13 2.9925 no . 2_564
H11 C34 3.5833 no . 2_565
H11 H33C 2.9451 no . 2_565
H11 H34C 2.6753 no . 2_565
H12 F15 3.1536 no . 2_564
H12 F27 3.5156 no . 1_645
H12 C25 3.3978 no . 2_565
H12 C34 3.4793 no . 2_565
H12 C48 3.0981 no . 2_564
H12 C49 3.4321 no . 2_564
H12 H25 2.9147 no . 2_565
H12 H26 3.2963 no . 2_565
H12 H34A 3.2816 no . 2_565
H12 H34C 2.8474 no . 2_565
H12 H48 3.0348 no . 2_564
H13 F7 2.9136 no . 2_564
H13 H25 3.0276 no . 2_565
H13 H38 3.0133 no . 2_564
H13 H58 3.4292 no . 2_564
H14 F20 2.7665 no . 2_564
H14 F22 2.9493 no . 2_564
H14 F23 3.3108 no . 2_574
H14 F25 2.8266 no . 2_574
H14 C60 3.4454 no . 2_564
H14 C67 3.5046 no . 2_574
H14 H58 3.5964 no . 2_564
H14 H64 3.0215 no . 2_574
H15 F22 3.2460 no . 2_564
H23 F11 2.7921 no . 2_564
H23 F14 3.3500 no . 1_544
H23 F22 3.5759 no . 2_564
H23 O1 3.5109 no . 2_464
H23 H9 2.8250 no . 2_464
H24 F21 3.0903 no . 2_564
H24 F22 3.0242 no . 2_564
H24 F23 3.5183 no . 1_544
H24 C9 3.1759 no . 2_464
H24 C60 3.5779 no . 2_564
H24 H9 2.5227 no . 2_464
H25 F21 3.0821 no . 2_564
H25 F22 3.4943 no . 2_564
H25 F27 2.9020 no . 2_574
H25 F28 3.1127 no . 2_574
H25 C12 3.0146 no . 2_464
H25 C13 3.0464 no . 2_464
H25 C68 3.5785 no . 2_574
H25 H12 2.9147 no . 2_464
H25 H13 3.0276 no . 2_464
H26 F27 2.6839 no . 2_574
H26 H12 3.2963 no . 2_464
H32A F6 2.9066 no . 2_464
H32B F6 2.9411 no . 2_464
H32B F20 3.0309 no . .
H32B F21 2.9776 no . .
H32B F28 3.2778 no . 1_545
H32B C56 3.5678 no . .
H32B C60 3.4044 no . .
H32B H56 3.1107 no . .
H32C F20 2.6390 no . .
H32C F25 3.5250 no . 1_545
H32C C60 3.5150 no . .
H32C H64 3.3124 no . 1_545
H33A F1 3.3445 no . 2_464
H33A F5 2.5673 no . 2_464
H33A F6 3.3580 no . 2_464
H33A F24 3.2163 no . 2_474
H33A O1 3.4347 no . 2_464
H33A C43 3.5435 no . 2_464
H33B F5 3.1303 no . 2_464
H33B F6 3.3385 no . 2_464
H33B O1 2.7783 no . 2_464
H33C F1 3.1628 no . 2_464
H33C O1 3.0057 no . 2_464
H33C C11 3.5500 no . 2_464
H33C H11 2.9451 no . 2_464
H34A F15 2.6808 no . 1_554
H34A H12 3.2816 no . 2_464
H34B F8 2.7793 no . 2_474
H34B F10 2.8632 no . 2_474
H34B F15 3.5179 no . 1_554
H34B F18 2.8703 no . .
H34B F19 3.4256 no . .
H34B C44 3.4327 no . 2_474
H34C C11 3.2908 no . 2_464
H34C C12 3.3785 no . 2_464
H34C H11 2.6753 no . 2_464
H34C H12 2.8474 no . 2_464
H35A F9 2.5640 no . .
H35A F12 3.1633 no . 2_574
H35A F29 3.4743 no . 2_574
H35A F30 3.5740 no . 2_574
H35B F3 3.5153 no . 1_565
H35B F9 3.3758 no . .
H35B F19 2.7407 no . .
H35B C54 3.3756 no . .
H35B C55 3.4324 no . .
H35B C59 3.4476 no . .
H35B H54 3.1780 no . .
H35C F12 2.6565 no . 2_574
H35C F19 3.3159 no . .
H35C F29 3.4084 no . 2_574
H35C F30 2.8301 no . 2_574
H36A C37 3.2441 no . .
H36A C38 3.1665 no . .
H36A C39 3.3739 no . .
H36A C42 3.4360 no . .
H36A C53 2.9745 no . .
H36A C54 2.9407 no . .
H36A C55 3.0303 no . .
H36A C56 3.1609 no . .
H36A C57 3.1234 no . .
H36A C58 3.0310 no . .
H36A H38 3.5171 no . .
H36A H54 3.4289 no . .
H36A H58 3.5628 no . .
H36B F5 2.9700 no . .
H36B C38 3.5280 no . .
H36B C39 3.0674 no . .
H36B C40 2.9465 no . .
H36B C41 3.3120 no . .
H36B C43 3.5704 no . .
H36B H40 3.1906 no . .
H36C F5 2.9149 no . .
H36C F20 3.1881 no . .
H36C C39 3.5096 no . .
H36C C57 3.5600 no . .
H38 F26 3.3817 no . 2_575
H38 H13 3.0133 no . 2_465
H38 H36A 3.5171 no . .
H40 F3 3.1036 no . 2_565
H40 F4 2.4061 no . 2_565
H40 O1 3.1812 no . .
H40 C20 3.3929 no . 2_565
H40 H36B 3.1906 no . .
H42 F2 2.5704 no . 1_565
H42 F17 3.2853 no . 2_575
H46 H7 3.1257 no . 2_475
H48 F8 3.2877 no . 2_475
H48 F9 2.8322 no . 2_475
H48 F10 3.1775 no . 2_475
H48 C12 3.5811 no . 2_465
H48 C44 3.3880 no . 2_475
H48 H12 3.0348 no . 2_465
H50 F17 2.8262 no . 2_575
H50 F26 3.3062 no . 2_575
H50 H8 3.3209 no . 2_475
H54 F3 3.2157 no . 1_565
H54 H35B 3.1780 no . .
H54 H36A 3.4289 no . .
H56 F23 3.0218 no . 2_474
H56 F24 2.8679 no . 2_474
H56 C27 3.5992 no . .
H56 C67 3.5517 no . 2_474
H56 H32B 3.1107 no . .
H58 H13 3.4292 no . 2_465
H58 H14 3.5964 no . 2_465
H58 H36A 3.5628 no . .
H62 F2 3.5048 no . 1_565
H62 F17 2.5185 no . 2_575
H62 F18 3.4566 no . 2_575
H62 C59 3.5076 no . 2_575
H64 F20 2.5149 no . 1_565
H64 C60 3.5975 no . 1_565
H64 H14 3.0215 no . 2_475
H64 H32C 3.3124 no . 1_565
H66 F16 2.7473 no . 2_474
H66 H7 3.1220 no . 2_475

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        7
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1052470'
_audit_update_record             
;
2015-03-06 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H41 B F28 Ir N O'
_chemical_formula_moiety         'C68 H41 B F28 Ir N O'
_chemical_formula_weight         1623.06
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.8783(14)
_cell_length_b                   27.452(3)
_cell_length_c                   18.947(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.6940(16)
_cell_angle_gamma                90.0000
_cell_volume                     6534.8(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21125
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      31.28
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3192.00
_exptl_absorpt_coefficient_mu    2.173
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.805

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            53570
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_full        27.49
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             14976
_reflns_number_gt                13049
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0473
_refine_ls_wR_factor_ref         0.1125
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14976
_refine_ls_number_parameters     893
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0458P)²+20.8505P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         2.220
_refine_diff_density_min         -1.430
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ir Ir -1.4442 7.9887
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
B B 0.0013 0.0007
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.398967(12) 0.845869(5) 0.782396(8) 0.01464(6) Uani 1.0 4 d . . .
F1 F 0.3845(3) 0.71003(10) 0.65688(16) 0.0346(7) Uani 1.0 4 d . . .
F2 F 0.3492(3) 0.71868(14) 0.51220(17) 0.0526(10) Uani 1.0 4 d . . .
F3 F 0.4073(3) 0.80113(16) 0.45142(15) 0.0580(11) Uani 1.0 4 d . . .
F4 F 0.5085(3) 0.87275(13) 0.53487(17) 0.0495(9) Uani 1.0 4 d . . .
F5 F 1.0342(3) 0.89394(11) 0.59547(15) 0.0328(7) Uani 1.0 4 d . . .
F6 F 0.9424(3) 0.83776(10) 0.63246(18) 0.0355(7) Uani 1.0 4 d . . .
F7 F 0.8640(3) 0.90099(11) 0.57899(15) 0.0330(7) Uani 1.0 4 d . . .
F8 F 0.8624(3) 0.87508(17) 0.8933(2) 0.0651(12) Uani 1.0 4 d . . .
F9 F 1.0140(4) 0.84422(16) 0.8983(3) 0.0831(17) Uani 1.0 4 d . . .
F10 F 1.0019(4) 0.91075(16) 0.95084(19) 0.0740(14) Uani 1.0 4 d . . .
F11 F 1.2820(5) 1.0143(3) 0.9644(4) 0.0596(15) Uiso 0.7000 4 d . . .
F12 F 1.3321(5) 1.0860(2) 1.0198(3) 0.0466(13) Uiso 0.7000 4 d . . .
F13 F 1.3616(6) 1.0713(3) 0.9285(4) 0.084(2) Uiso 0.7000 4 d . . .
F14 F 1.0831(3) 1.21769(11) 0.98160(17) 0.0396(8) Uani 1.0 4 d . . .
F15 F 1.0291(3) 1.23140(11) 0.86746(18) 0.0430(8) Uani 1.0 4 d . . .
F16 F 0.9215(3) 1.20053(11) 0.92720(19) 0.0400(8) Uani 1.0 4 d . . .
F17 F 0.9419(5) 1.22195(19) 0.6010(3) 0.0464(13) Uiso 0.7000 4 d . . .
F18 F 0.9605(3) 1.19501(10) 0.50196(15) 0.0350(7) Uani 1.0 4 d . . .
F19 F 0.8197(4) 1.16630(18) 0.5240(3) 0.0389(11) Uiso 0.7000 4 d . . .
F20 F 1.2122(3) 1.02754(12) 0.55473(18) 0.0434(8) Uani 1.0 4 d . . .
F21 F 1.2803(3) 1.09891(11) 0.57238(18) 0.0392(8) Uani 1.0 4 d . . .
F22 F 1.2980(3) 1.04801(12) 0.66072(16) 0.0384(8) Uani 1.0 4 d . . .
F23 F 0.6196(5) 1.0464(3) 0.5446(3) 0.0582(14) Uiso 0.7000 4 d . . .
F24 F 0.4900(3) 1.06749(18) 0.5833(2) 0.0710(14) Uani 1.0 4 d . . .
F25 F 0.5066(5) 0.9967(3) 0.6110(4) 0.0652(16) Uiso 0.7000 4 d . . .
F26 F 0.6769(5) 1.1015(3) 0.9147(4) 0.0647(17) Uiso 0.7000 4 d . . .
F27 F 0.5299(4) 1.10157(16) 0.8509(3) 0.0734(14) Uani 1.0 4 d . . .
F28 F 0.5858(4) 1.03204(14) 0.8887(3) 0.0780(15) Uani 1.0 4 d . . .
F29 F 0.6128(8) 1.0183(4) 0.5575(6) 0.031(2) Uiso 0.3000 4 d . . .
F30 F 0.5661(10) 0.9892(5) 0.5824(7) 0.053(3) Uiso 0.3000 4 d . . .
F31 F 0.8972(7) 1.2124(3) 0.5999(4) 0.0118(15) Uiso 0.3000 4 d . . .
F32 F 0.8234(7) 1.1821(4) 0.5509(5) 0.0244(19) Uiso 0.3000 4 d . . .
F33 F 1.2434(11) 1.0262(5) 1.0197(8) 0.063(4) Uiso 0.3000 4 d . . .
F34 F 1.3206(9) 1.0260(4) 0.9392(6) 0.036(3) Uiso 0.3000 4 d . . .
F35 F 1.3035(8) 1.0720(4) 1.0349(5) 0.027(2) Uiso 0.3000 4 d . . .
F36 F 0.6880(7) 1.0798(4) 0.9278(5) 0.0222(19) Uiso 0.3000 4 d . . .
O1 O 0.4946(3) 0.82079(11) 0.87880(15) 0.0186(6) Uani 1.0 4 d . . .
N1 N 0.5310(3) 0.87851(13) 0.7531(2) 0.0195(8) Uani 1.0 4 d . . .
C1 C 0.4761(4) 0.78831(15) 0.7521(3) 0.0169(8) Uani 1.0 4 d . . .
C2 C 0.5501(4) 0.76469(14) 0.8032(2) 0.0160(8) Uani 1.0 4 d . . .
C3 C 0.5517(3) 0.78349(15) 0.8751(3) 0.0159(8) Uani 1.0 4 d . . .
C4 C 0.6333(4) 0.73180(15) 0.7856(2) 0.0181(9) Uani 1.0 4 d . . .
C5 C 0.6092(4) 0.68446(17) 0.7603(3) 0.0250(10) Uani 1.0 4 d . . .
C6 C 0.6890(5) 0.65523(18) 0.7433(3) 0.0315(12) Uani 1.0 4 d . . .
C7 C 0.7903(5) 0.6722(2) 0.7513(3) 0.0354(13) Uani 1.0 4 d . . .
C8 C 0.8151(4) 0.7191(2) 0.7763(3) 0.0339(12) Uani 1.0 4 d . . .
C9 C 0.7371(4) 0.74906(19) 0.7940(3) 0.0285(10) Uani 1.0 4 d . . .
C10 C 0.6124(3) 0.76398(16) 0.9445(2) 0.0176(8) Uani 1.0 4 d . . .
C11 C 0.6573(4) 0.71741(16) 0.9508(3) 0.0203(9) Uani 1.0 4 d . . .
C12 C 0.7095(4) 0.70000(17) 1.0182(3) 0.0238(10) Uani 1.0 4 d . . .
C13 C 0.7165(4) 0.72863(17) 1.0794(3) 0.0233(9) Uani 1.0 4 d . . .
C14 C 0.6708(4) 0.77441(17) 1.0742(3) 0.0238(10) Uani 1.0 4 d . . .
C15 C 0.6188(4) 0.79258(16) 1.0068(3) 0.0212(9) Uani 1.0 4 d . . .
C16 C 0.4688(4) 0.78708(16) 0.6735(3) 0.0187(9) Uani 1.0 4 d . . .
C17 C 0.4194(4) 0.75025(18) 0.6289(3) 0.0262(10) Uani 1.0 4 d . . .
C18 C 0.3998(4) 0.7546(3) 0.5543(3) 0.0373(13) Uani 1.0 4 d . . .
C19 C 0.4292(5) 0.7959(3) 0.5233(3) 0.0388(14) Uani 1.0 4 d . . .
C20 C 0.4807(5) 0.8325(2) 0.5672(3) 0.0349(13) Uani 1.0 4 d . . .
C21 C 0.5019(4) 0.82931(17) 0.6426(3) 0.0225(9) Uani 1.0 4 d . . .
C22 C 0.5597(4) 0.86838(17) 0.6895(3) 0.0243(10) Uani 1.0 4 d . . .
C23 C 0.6458(4) 0.89272(19) 0.6722(4) 0.0359(12) Uani 1.0 4 d . . .
C24 C 0.7016(4) 0.92701(19) 0.7194(4) 0.0434(15) Uani 1.0 4 d . . .
C25 C 0.6723(4) 0.93658(18) 0.7842(4) 0.0408(14) Uani 1.0 4 d . . .
C26 C 0.5868(4) 0.91190(17) 0.7993(3) 0.0289(11) Uani 1.0 4 d . . .
C27 C 0.2723(4) 0.87870(16) 0.8310(3) 0.0216(9) Uani 1.0 4 d . . .
C28 C 0.2396(4) 0.83236(17) 0.7959(3) 0.0220(9) Uani 1.0 4 d . . .
C29 C 0.2376(4) 0.83832(15) 0.7201(3) 0.0187(9) Uani 1.0 4 d . . .
C30 C 0.2764(4) 0.88652(15) 0.7095(3) 0.0193(9) Uani 1.0 4 d . . .
C31 C 0.2949(4) 0.91167(16) 0.7790(3) 0.0209(9) Uani 1.0 4 d . . .
C32 C 0.2850(5) 0.8883(2) 0.9106(3) 0.0341(12) Uani 1.0 4 d . . .
C33 C 0.2022(4) 0.78873(18) 0.8303(3) 0.0305(11) Uani 1.0 4 d . . .
C34 C 0.2015(4) 0.80058(17) 0.6631(3) 0.0271(10) Uani 1.0 4 d . . .
C35 C 0.2854(4) 0.90932(17) 0.6395(3) 0.0255(10) Uani 1.0 4 d . . .
C36 C 0.3305(4) 0.96352(17) 0.7912(3) 0.0292(11) Uani 1.0 4 d . . .
C37 C 0.9659(3) 0.99029(15) 0.7591(3) 0.0172(8) Uani 1.0 4 d . . .
C38 C 0.9649(3) 0.96263(15) 0.6967(3) 0.0174(8) Uani 1.0 4 d . . .
C39 C 0.9631(4) 0.91194(16) 0.6972(3) 0.0192(9) Uani 1.0 4 d . . .
C40 C 0.9653(4) 0.88609(16) 0.7607(3) 0.0233(10) Uani 1.0 4 d . . .
C41 C 0.9682(4) 0.91288(17) 0.8237(3) 0.0229(9) Uani 1.0 4 d . . .
C42 C 0.9677(4) 0.96339(17) 0.8227(3) 0.0211(9) Uani 1.0 4 d . . .
C43 C 0.9520(4) 0.88615(17) 0.6267(3) 0.0263(10) Uani 1.0 4 d . . .
C44 C 0.9622(5) 0.8864(2) 0.8917(3) 0.0370(13) Uani 1.0 4 d . . .
C45 C 1.0195(4) 1.07669(15) 0.8278(2) 0.0178(9) Uani 1.0 4 d . . .
C46 C 1.1153(4) 1.05768(17) 0.8680(3) 0.0213(9) Uani 1.0 4 d . . .
C47 C 1.1789(4) 1.08354(17) 0.9243(3) 0.0231(9) Uani 1.0 4 d . . .
C48 C 1.1509(4) 1.12966(16) 0.9426(3) 0.0212(9) Uani 1.0 4 d . . .
C49 C 1.0573(4) 1.14954(15) 0.9036(3) 0.0202(9) Uani 1.0 4 d . . .
C50 C 0.9931(4) 1.12365(16) 0.8467(3) 0.0205(9) Uani 1.0 4 d . . .
C51 C 1.2793(5) 1.0610(2) 0.9653(4) 0.0422(15) Uani 1.0 4 d . . .
C52 C 1.0230(4) 1.19942(17) 0.9204(3) 0.0288(11) Uani 1.0 4 d . . .
C53 C 0.9898(4) 1.07420(15) 0.6886(2) 0.0164(8) Uani 1.0 4 d . . .
C54 C 0.9393(4) 1.11379(16) 0.6497(3) 0.0200(9) Uani 1.0 4 d . . .
C55 C 0.9810(4) 1.13736(16) 0.5966(3) 0.0193(9) Uani 1.0 4 d . . .
C56 C 1.0760(4) 1.12251(16) 0.5809(3) 0.0196(9) Uani 1.0 4 d . . .
C57 C 1.1279(4) 1.08291(16) 0.6191(3) 0.0192(9) Uani 1.0 4 d . . .
C58 C 1.0861(4) 1.05961(15) 0.6711(3) 0.0173(8) Uani 1.0 4 d . . .
C59 C 0.9228(4) 1.18046(18) 0.5577(3) 0.0276(10) Uani 1.0 4 d . . .
C60 C 1.2292(4) 1.06481(17) 0.6014(3) 0.0259(10) Uani 1.0 4 d . . .
C61 C 0.8204(4) 1.05571(16) 0.7489(3) 0.0205(9) Uani 1.0 4 d . . .
C62 C 0.7506(4) 1.04743(17) 0.6818(3) 0.0258(10) Uani 1.0 4 d . . .
C63 C 0.6403(4) 1.04822(19) 0.6738(3) 0.0320(11) Uani 1.0 4 d . . .
C64 C 0.5950(4) 1.05768(19) 0.7321(3) 0.0332(12) Uani 1.0 4 d . . .
C65 C 0.6624(4) 1.06614(18) 0.7991(3) 0.0296(11) Uani 1.0 4 d . . .
C66 C 0.7726(4) 1.06471(16) 0.8073(3) 0.0217(9) Uani 1.0 4 d . . .
C67 C 0.5689(5) 1.0369(3) 0.6022(4) 0.0519(17) Uani 1.0 4 d . . .
C68 C 0.6157(4) 1.0735(2) 0.8642(4) 0.0379(13) Uani 1.0 4 d . . .
B1 B 0.9494(4) 1.04949(17) 0.7564(3) 0.0164(9) Uani 1.0 4 d . . .
H5 H 0.5389 0.6722 0.7547 0.0300 Uiso 1.0 4 calc R . .
H6 H 0.6724 0.6231 0.7259 0.0378 Uiso 1.0 4 calc R . .
H7 H 0.8439 0.6519 0.7397 0.0424 Uiso 1.0 4 calc R . .
H8 H 0.8857 0.7309 0.7814 0.0407 Uiso 1.0 4 calc R . .
H9 H 0.7546 0.7811 0.8116 0.0342 Uiso 1.0 4 calc R . .
H11 H 0.6522 0.6976 0.9091 0.0243 Uiso 1.0 4 calc R . .
H12 H 0.7403 0.6684 1.0224 0.0285 Uiso 1.0 4 calc R . .
H13 H 0.7530 0.7167 1.1253 0.0279 Uiso 1.0 4 calc R . .
H14 H 0.6747 0.7935 1.1165 0.0286 Uiso 1.0 4 calc R . .
H15 H 0.5879 0.8242 1.0031 0.0254 Uiso 1.0 4 calc R . .
H23 H 0.6663 0.8858 0.6281 0.0431 Uiso 1.0 4 calc R . .
H24 H 0.7597 0.9439 0.7074 0.0520 Uiso 1.0 4 calc R . .
H25 H 0.7104 0.9597 0.8174 0.0489 Uiso 1.0 4 calc R . .
H26 H 0.5661 0.9184 0.8435 0.0347 Uiso 1.0 4 calc R . .
H32A H 0.2399 0.9159 0.9175 0.0409 Uiso 1.0 4 calc R . .
H32B H 0.3596 0.8961 0.9319 0.0409 Uiso 1.0 4 calc R . .
H32C H 0.2638 0.8594 0.9341 0.0409 Uiso 1.0 4 calc R . .
H33A H 0.2426 0.7600 0.8213 0.0366 Uiso 1.0 4 calc R . .
H33B H 0.1263 0.7835 0.8096 0.0366 Uiso 1.0 4 calc R . .
H33C H 0.2129 0.7941 0.8826 0.0366 Uiso 1.0 4 calc R . .
H34A H 0.1236 0.8009 0.6485 0.0325 Uiso 1.0 4 calc R . .
H34B H 0.2256 0.7684 0.6823 0.0325 Uiso 1.0 4 calc R . .
H34C H 0.2316 0.8077 0.6210 0.0325 Uiso 1.0 4 calc R . .
H35A H 0.2149 0.9105 0.6069 0.0306 Uiso 1.0 4 calc R . .
H35B H 0.3335 0.8899 0.6172 0.0306 Uiso 1.0 4 calc R . .
H35C H 0.3136 0.9424 0.6484 0.0306 Uiso 1.0 4 calc R . .
H36A H 0.3810 0.9712 0.7609 0.0350 Uiso 1.0 4 calc R . .
H36B H 0.3651 0.9682 0.8422 0.0350 Uiso 1.0 4 calc R . .
H36C H 0.2687 0.9852 0.7784 0.0350 Uiso 1.0 4 calc R . .
H38 H 0.9654 0.9790 0.6527 0.0209 Uiso 1.0 4 calc R . .
H40 H 0.9649 0.8515 0.7611 0.0280 Uiso 1.0 4 calc R . .
H42 H 0.9685 0.9805 0.8664 0.0253 Uiso 1.0 4 calc R . .
H46 H 1.1375 1.0262 0.8564 0.0256 Uiso 1.0 4 calc R . .
H48 H 1.1950 1.1473 0.9809 0.0254 Uiso 1.0 4 calc R . .
H50 H 0.9298 1.1384 0.8200 0.0246 Uiso 1.0 4 calc R . .
H54 H 0.8743 1.1252 0.6596 0.0240 Uiso 1.0 4 calc R . .
H56 H 1.1049 1.1388 0.5453 0.0236 Uiso 1.0 4 calc R . .
H58 H 1.1237 1.0327 0.6961 0.0207 Uiso 1.0 4 calc R . .
H62 H 0.7793 1.0411 0.6407 0.0309 Uiso 1.0 4 calc R . .
H64 H 0.5199 1.0584 0.7266 0.0398 Uiso 1.0 4 calc R . .
H66 H 0.8167 1.0700 0.8539 0.0260 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ir1 O1 2.083(3) yes . .
Ir1 N1 2.102(4) yes . .
Ir1 C1 2.016(5) yes . .
Ir1 C27 2.232(5) yes . .
Ir1 C28 2.155(5) yes . .
Ir1 C29 2.162(4) yes . .
Ir1 C30 2.164(4) yes . .
Ir1 C31 2.242(5) yes . .
F1 C17 1.344(6) yes . .
F2 C18 1.344(7) yes . .
F3 C19 1.336(6) yes . .
F4 C20 1.350(7) yes . .
F5 C43 1.338(6) yes . .
F6 C43 1.341(6) yes . .
F7 C43 1.348(5) yes . .
F8 C44 1.329(7) yes . .
F9 C44 1.330(8) yes . .
F10 C44 1.308(7) yes . .
F11 F33 1.297(17) yes . .
F11 F34 0.827(14) yes . .
F11 C51 1.280(9) yes . .
F12 F35 0.642(12) yes . .
F12 C51 1.301(8) yes . .
F13 F34 1.382(13) yes . .
F13 C51 1.420(11) yes . .
F14 C52 1.342(6) yes . .
F15 C52 1.348(6) yes . .
F16 C52 1.341(7) yes . .
F17 F31 0.629(11) yes . .
F17 C59 1.394(7) yes . .
F18 C59 1.317(6) yes . .
F19 F32 0.663(11) yes . .
F19 C59 1.397(7) yes . .
F20 C60 1.338(6) yes . .
F21 C60 1.330(6) yes . .
F22 C60 1.351(6) yes . .
F23 F29 0.819(13) yes . .
F23 C67 1.415(10) yes . .
F24 C67 1.307(8) yes . .
F25 F30 1.051(16) yes . .
F25 C67 1.395(10) yes . .
F26 F36 0.650(12) yes . .
F26 C68 1.340(9) yes . .
F27 C68 1.325(7) yes . .
F28 C68 1.318(8) yes . .
F29 F30 1.161(17) yes . .
F29 C67 1.228(13) yes . .
F30 C67 1.361(15) yes . .
F31 F32 1.438(12) yes . .
F31 C59 1.278(10) yes . .
F32 C59 1.260(11) yes . .
F33 F35 1.471(17) yes . .
F33 C51 1.548(16) yes . .
F34 C51 1.250(13) yes . .
F35 C51 1.321(11) yes . .
F36 C68 1.362(10) yes . .
O1 C3 1.271(6) yes . .
N1 C22 1.365(7) yes . .
N1 C26 1.358(6) yes . .
C1 C2 1.364(6) yes . .
C1 C16 1.472(6) yes . .
C2 C3 1.452(6) yes . .
C2 C4 1.494(7) yes . .
C3 C10 1.475(6) yes . .
C4 C5 1.396(7) yes . .
C4 C9 1.394(7) yes . .
C5 C6 1.397(8) yes . .
C6 C7 1.362(8) yes . .
C7 C8 1.384(8) yes . .
C8 C9 1.395(8) yes . .
C10 C11 1.397(7) yes . .
C10 C15 1.406(6) yes . .
C11 C12 1.390(6) yes . .
C12 C13 1.387(7) yes . .
C13 C14 1.382(7) yes . .
C14 C15 1.397(6) yes . .
C16 C17 1.380(7) yes . .
C16 C21 1.406(7) yes . .
C17 C18 1.386(7) yes . .
C18 C19 1.368(9) yes . .
C19 C20 1.377(8) yes . .
C20 C21 1.397(7) yes . .
C21 C22 1.485(7) yes . .
C22 C23 1.394(8) yes . .
C23 C24 1.385(8) yes . .
C24 C25 1.386(11) yes . .
C25 C26 1.375(8) yes . .
C27 C28 1.453(7) yes . .
C27 C31 1.414(7) yes . .
C27 C32 1.505(7) yes . .
C28 C29 1.440(7) yes . .
C28 C33 1.493(7) yes . .
C29 C30 1.444(6) yes . .
C29 C34 1.496(7) yes . .
C30 C31 1.458(7) yes . .
C30 C35 1.494(7) yes . .
C31 C36 1.498(7) yes . .
C37 C38 1.402(6) yes . .
C37 C42 1.409(7) yes . .
C37 B1 1.638(7) yes . .
C38 C39 1.392(6) yes . .
C39 C40 1.391(7) yes . .
C39 C43 1.491(7) yes . .
C40 C41 1.396(7) yes . .
C41 C42 1.387(7) yes . .
C41 C44 1.495(8) yes . .
C45 C46 1.401(6) yes . .
C45 C50 1.399(7) yes . .
C45 B1 1.632(6) yes . .
C46 C47 1.389(6) yes . .
C47 C48 1.381(7) yes . .
C47 C51 1.490(7) yes . .
C48 C49 1.381(6) yes . .
C49 C50 1.400(6) yes . .
C49 C52 1.494(7) yes . .
C53 C54 1.392(6) yes . .
C53 C58 1.410(7) yes . .
C53 B1 1.636(7) yes . .
C54 C55 1.399(7) yes . .
C55 C56 1.382(7) yes . .
C55 C59 1.504(7) yes . .
C56 C57 1.392(6) yes . .
C57 C58 1.380(7) yes . .
C57 C60 1.502(7) yes . .
C61 C62 1.405(6) yes . .
C61 C66 1.401(7) yes . .
C61 B1 1.645(7) yes . .
C62 C63 1.395(7) yes . .
C63 C64 1.382(9) yes . .
C63 C67 1.495(8) yes . .
C64 C65 1.390(7) yes . .
C65 C66 1.395(7) yes . .
C65 C68 1.500(9) yes . .
C5 H5 0.950 no . .
C6 H6 0.950 no . .
C7 H7 0.950 no . .
C8 H8 0.950 no . .
C9 H9 0.950 no . .
C11 H11 0.950 no . .
C12 H12 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C15 H15 0.950 no . .
C23 H23 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C26 H26 0.950 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C33 H33A 0.980 no . .
C33 H33B 0.980 no . .
C33 H33C 0.980 no . .
C34 H34A 0.980 no . .
C34 H34B 0.980 no . .
C34 H34C 0.980 no . .
C35 H35A 0.980 no . .
C35 H35B 0.980 no . .
C35 H35C 0.980 no . .
C36 H36A 0.980 no . .
C36 H36B 0.980 no . .
C36 H36C 0.980 no . .
C38 H38 0.950 no . .
C40 H40 0.950 no . .
C42 H42 0.950 no . .
C46 H46 0.950 no . .
C48 H48 0.950 no . .
C50 H50 0.950 no . .
C54 H54 0.950 no . .
C56 H56 0.950 no . .
C58 H58 0.950 no . .
C62 H62 0.950 no . .
C64 H64 0.950 no . .
C66 H66 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Ir1 N1 90.88(13) yes . . .
O1 Ir1 C1 75.95(14) yes . . .
O1 Ir1 C27 96.72(14) yes . . .
O1 Ir1 C28 103.52(15) yes . . .
O1 Ir1 C29 139.38(15) yes . . .
O1 Ir1 C30 159.66(15) yes . . .
O1 Ir1 C31 121.76(14) yes . . .
N1 Ir1 C1 77.34(16) yes . . .
N1 Ir1 C27 130.08(16) yes . . .
N1 Ir1 C28 162.08(16) yes . . .
N1 Ir1 C29 129.28(16) yes . . .
N1 Ir1 C30 97.50(15) yes . . .
N1 Ir1 C31 99.33(16) yes . . .
C1 Ir1 C27 152.22(17) yes . . .
C1 Ir1 C28 116.16(18) yes . . .
C1 Ir1 C29 104.13(16) yes . . .
C1 Ir1 C30 123.93(16) yes . . .
C1 Ir1 C31 162.21(16) yes . . .
C27 Ir1 C28 38.65(17) yes . . .
C27 Ir1 C29 64.00(16) yes . . .
C27 Ir1 C30 63.78(17) yes . . .
C27 Ir1 C31 36.86(17) yes . . .
C28 Ir1 C29 38.97(18) yes . . .
C28 Ir1 C30 65.47(17) yes . . .
C28 Ir1 C31 64.11(17) yes . . .
C29 Ir1 C30 38.99(16) yes . . .
C29 Ir1 C31 64.19(15) yes . . .
C30 Ir1 C31 38.61(16) yes . . .
F33 F11 F34 139.1(12) yes . . .
F33 F11 C51 73.8(8) yes . . .
F34 F11 C51 68.9(9) yes . . .
F35 F12 C51 77.6(10) yes . . .
F34 F13 C51 53.0(6) yes . . .
F31 F17 C59 66.3(9) yes . . .
F32 F19 C59 64.3(9) yes . . .
F29 F23 C67 59.8(9) yes . . .
F30 F25 C67 65.8(9) yes . . .
F36 F26 C68 78.0(10) yes . . .
F23 F29 F30 150.3(15) yes . . .
F23 F29 C67 84.9(11) yes . . .
F30 F29 C67 69.3(10) yes . . .
F25 F30 F29 125.1(14) yes . . .
F25 F30 C67 69.3(9) yes . . .
F29 F30 C67 57.6(9) yes . . .
F17 F31 F32 137.1(12) yes . . .
F17 F31 C59 86.9(11) yes . . .
F32 F31 C59 54.9(6) yes . . .
F19 F32 F31 143.2(13) yes . . .
F19 F32 C59 87.4(11) yes . . .
F31 F32 C59 56.1(6) yes . . .
F11 F33 F35 95.4(11) yes . . .
F11 F33 C51 52.6(7) yes . . .
F35 F33 C51 51.8(7) yes . . .
F11 F34 F13 137.1(13) yes . . .
F11 F34 C51 72.9(10) yes . . .
F13 F34 C51 65.1(7) yes . . .
F12 F35 F33 139.0(15) yes . . .
F12 F35 C51 74.1(10) yes . . .
F33 F35 C51 67.1(8) yes . . .
F26 F36 C68 74.2(10) yes . . .
Ir1 O1 C3 117.1(3) yes . . .
Ir1 N1 C22 122.6(3) yes . . .
Ir1 N1 C26 117.5(4) yes . . .
C22 N1 C26 119.9(4) yes . . .
Ir1 C1 C2 118.8(3) yes . . .
Ir1 C1 C16 112.4(3) yes . . .
C2 C1 C16 126.0(4) yes . . .
C1 C2 C3 111.1(4) yes . . .
C1 C2 C4 123.5(4) yes . . .
C3 C2 C4 124.1(4) yes . . .
O1 C3 C2 116.7(4) yes . . .
O1 C3 C10 116.3(4) yes . . .
C2 C3 C10 127.0(4) yes . . .
C2 C4 C5 121.5(4) yes . . .
C2 C4 C9 119.1(4) yes . . .
C5 C4 C9 119.4(5) yes . . .
C4 C5 C6 119.7(5) yes . . .
C5 C6 C7 120.9(5) yes . . .
C6 C7 C8 120.0(6) yes . . .
C7 C8 C9 120.4(5) yes . . .
C4 C9 C8 119.7(5) yes . . .
C3 C10 C11 122.5(4) yes . . .
C3 C10 C15 117.9(4) yes . . .
C11 C10 C15 119.4(4) yes . . .
C10 C11 C12 120.1(4) yes . . .
C11 C12 C13 120.2(5) yes . . .
C12 C13 C14 120.4(4) yes . . .
C13 C14 C15 120.1(4) yes . . .
C10 C15 C14 119.8(4) yes . . .
C1 C16 C17 123.7(4) yes . . .
C1 C16 C21 116.4(4) yes . . .
C17 C16 C21 119.4(4) yes . . .
F1 C17 C16 120.7(4) yes . . .
F1 C17 C18 118.1(5) yes . . .
C16 C17 C18 121.1(5) yes . . .
F2 C18 C17 119.9(5) yes . . .
F2 C18 C19 119.8(5) yes . . .
C17 C18 C19 120.3(5) yes . . .
F3 C19 C18 120.7(5) yes . . .
F3 C19 C20 120.2(6) yes . . .
C18 C19 C20 119.1(5) yes . . .
F4 C20 C19 117.6(5) yes . . .
F4 C20 C21 120.1(5) yes . . .
C19 C20 C21 122.2(5) yes . . .
C16 C21 C20 117.8(5) yes . . .
C16 C21 C22 120.3(4) yes . . .
C20 C21 C22 121.9(5) yes . . .
N1 C22 C21 118.6(5) yes . . .
N1 C22 C23 119.6(5) yes . . .
C21 C22 C23 121.7(5) yes . . .
C22 C23 C24 120.1(6) yes . . .
C23 C24 C25 119.8(6) yes . . .
C24 C25 C26 118.5(5) yes . . .
N1 C26 C25 122.2(6) yes . . .
Ir1 C27 C28 67.8(3) yes . . .
Ir1 C27 C31 71.9(3) yes . . .
Ir1 C27 C32 123.8(3) yes . . .
C28 C27 C31 109.0(4) yes . . .
C28 C27 C32 124.7(5) yes . . .
C31 C27 C32 126.3(4) yes . . .
Ir1 C28 C27 73.5(3) yes . . .
Ir1 C28 C29 70.8(3) yes . . .
Ir1 C28 C33 126.7(4) yes . . .
C27 C28 C29 107.2(4) yes . . .
C27 C28 C33 126.3(5) yes . . .
C29 C28 C33 126.1(4) yes . . .
Ir1 C29 C28 70.2(3) yes . . .
Ir1 C29 C30 70.6(3) yes . . .
Ir1 C29 C34 124.7(3) yes . . .
C28 C29 C30 108.2(4) yes . . .
C28 C29 C34 125.2(4) yes . . .
C30 C29 C34 126.6(4) yes . . .
Ir1 C30 C29 70.4(3) yes . . .
Ir1 C30 C31 73.6(3) yes . . .
Ir1 C30 C35 126.5(4) yes . . .
C29 C30 C31 107.5(4) yes . . .
C29 C30 C35 127.2(4) yes . . .
C31 C30 C35 125.0(4) yes . . .
Ir1 C31 C27 71.2(3) yes . . .
Ir1 C31 C30 67.8(3) yes . . .
Ir1 C31 C36 126.9(3) yes . . .
C27 C31 C30 107.9(4) yes . . .
C27 C31 C36 127.1(5) yes . . .
C30 C31 C36 125.0(5) yes . . .
C38 C37 C42 115.6(4) yes . . .
C38 C37 B1 122.3(4) yes . . .
C42 C37 B1 121.6(4) yes . . .
C37 C38 C39 122.2(4) yes . . .
C38 C39 C40 121.2(4) yes . . .
C38 C39 C43 117.9(4) yes . . .
C40 C39 C43 120.8(4) yes . . .
C39 C40 C41 117.5(4) yes . . .
C40 C41 C42 121.1(5) yes . . .
C40 C41 C44 119.0(5) yes . . .
C42 C41 C44 119.7(5) yes . . .
C37 C42 C41 122.3(5) yes . . .
F5 C43 F6 106.9(4) yes . . .
F5 C43 F7 106.6(4) yes . . .
F5 C43 C39 113.0(4) yes . . .
F6 C43 F7 105.9(4) yes . . .
F6 C43 C39 112.9(5) yes . . .
F7 C43 C39 111.0(4) yes . . .
F8 C44 F9 105.1(5) yes . . .
F8 C44 F10 107.3(6) yes . . .
F8 C44 C41 111.6(4) yes . . .
F9 C44 F10 105.7(5) yes . . .
F9 C44 C41 112.6(5) yes . . .
F10 C44 C41 114.0(5) yes . . .
C46 C45 C50 116.0(4) yes . . .
C46 C45 B1 122.7(4) yes . . .
C50 C45 B1 120.8(4) yes . . .
C45 C46 C47 121.8(5) yes . . .
C46 C47 C48 121.2(4) yes . . .
C46 C47 C51 119.0(5) yes . . .
C48 C47 C51 119.7(4) yes . . .
C47 C48 C49 118.3(4) yes . . .
C48 C49 C50 120.6(4) yes . . .
C48 C49 C52 120.8(4) yes . . .
C50 C49 C52 118.5(4) yes . . .
C45 C50 C49 122.0(4) yes . . .
F11 C51 F12 121.9(6) yes . . .
F11 C51 F13 99.7(6) yes . . .
F11 C51 F33 53.6(7) yes . . .
F11 C51 F34 38.1(7) yes . . .
F11 C51 F35 104.0(7) yes . . .
F11 C51 C47 115.6(5) yes . . .
F12 C51 F13 88.2(5) yes . . .
F12 C51 F33 88.7(7) yes . . .
F12 C51 F34 121.8(7) yes . . .
F12 C51 F35 28.3(6) yes . . .
F12 C51 C47 115.8(5) yes . . .
F13 C51 F33 144.6(8) yes . . .
F13 C51 F34 62.0(7) yes . . .
F13 C51 F35 114.0(7) yes . . .
F13 C51 C47 108.4(5) yes . . .
F33 C51 F34 90.4(8) yes . . .
F33 C51 F35 61.1(7) yes . . .
F33 C51 C47 104.6(7) yes . . .
F34 C51 F35 123.0(8) yes . . .
F34 C51 C47 120.6(7) yes . . .
F35 C51 C47 114.3(7) yes . . .
F14 C52 F15 106.4(4) yes . . .
F14 C52 F16 107.3(5) yes . . .
F14 C52 C49 112.7(4) yes . . .
F15 C52 F16 105.9(4) yes . . .
F15 C52 C49 111.7(5) yes . . .
F16 C52 C49 112.4(4) yes . . .
C54 C53 C58 115.5(4) yes . . .
C54 C53 B1 123.2(4) yes . . .
C58 C53 B1 121.0(4) yes . . .
C53 C54 C55 122.3(5) yes . . .
C54 C55 C56 121.0(4) yes . . .
C54 C55 C59 119.2(5) yes . . .
C56 C55 C59 119.7(5) yes . . .
C55 C56 C57 117.7(5) yes . . .
C56 C57 C58 121.0(5) yes . . .
C56 C57 C60 118.9(5) yes . . .
C58 C57 C60 120.0(4) yes . . .
C53 C58 C57 122.5(4) yes . . .
F17 C59 F18 100.1(5) yes . . .
F17 C59 F19 121.6(5) yes . . .
F17 C59 F31 26.8(5) yes . . .
F17 C59 F32 94.3(6) yes . . .
F17 C59 C55 110.5(4) yes . . .
F18 C59 F19 101.5(4) yes . . .
F18 C59 F31 119.0(6) yes . . .
F18 C59 F32 116.9(6) yes . . .
F18 C59 C55 113.6(5) yes . . .
F19 C59 F31 97.2(6) yes . . .
F19 C59 F32 28.3(5) yes . . .
F19 C59 C55 109.0(4) yes . . .
F31 C59 F32 69.0(7) yes . . .
F31 C59 C55 113.8(5) yes . . .
F32 C59 C55 117.7(6) yes . . .
F20 C60 F21 106.8(5) yes . . .
F20 C60 F22 105.7(4) yes . . .
F20 C60 C57 112.1(4) yes . . .
F21 C60 F22 106.9(4) yes . . .
F21 C60 C57 113.1(4) yes . . .
F22 C60 C57 111.7(4) yes . . .
C62 C61 C66 116.0(4) yes . . .
C62 C61 B1 119.7(4) yes . . .
C66 C61 B1 124.1(4) yes . . .
C61 C62 C63 121.9(5) yes . . .
C62 C63 C64 121.0(5) yes . . .
C62 C63 C67 120.2(5) yes . . .
C64 C63 C67 118.7(5) yes . . .
C63 C64 C65 118.2(5) yes . . .
C64 C65 C66 120.8(5) yes . . .
C64 C65 C68 119.4(5) yes . . .
C66 C65 C68 119.6(5) yes . . .
C61 C66 C65 122.0(4) yes . . .
F23 C67 F24 97.6(6) yes . . .
F23 C67 F25 127.8(7) yes . . .
F23 C67 F29 35.2(6) yes . . .
F23 C67 F30 87.3(8) yes . . .
F23 C67 C63 111.5(5) yes . . .
F24 C67 F25 96.2(5) yes . . .
F24 C67 F29 121.6(7) yes . . .
F24 C67 F30 124.8(7) yes . . .
F24 C67 C63 113.7(6) yes . . .
F25 C67 F29 96.8(8) yes . . .
F25 C67 F30 44.8(7) yes . . .
F25 C67 C63 108.2(6) yes . . .
F29 C67 F30 53.0(9) yes . . .
F29 C67 C63 115.4(7) yes . . .
F30 C67 C63 115.2(7) yes . . .
F26 C68 F27 97.9(6) yes . . .
F26 C68 F28 114.6(6) yes . . .
F26 C68 F36 27.8(5) yes . . .
F26 C68 C65 112.6(6) yes . . .
F27 C68 F28 105.9(5) yes . . .
F27 C68 F36 118.3(7) yes . . .
F27 C68 C65 112.9(5) yes . . .
F28 C68 F36 89.7(6) yes . . .
F28 C68 C65 111.9(5) yes . . .
F36 C68 C65 115.1(6) yes . . .
C37 B1 C45 112.6(4) yes . . .
C37 B1 C53 112.0(4) yes . . .
C37 B1 C61 103.1(4) yes . . .
C45 B1 C53 104.3(4) yes . . .
C45 B1 C61 112.8(4) yes . . .
C53 B1 C61 112.2(4) yes . . .
C4 C5 H5 120.174 no . . .
C6 C5 H5 120.167 no . . .
C5 C6 H6 119.557 no . . .
C7 C6 H6 119.560 no . . .
C6 C7 H7 120.013 no . . .
C8 C7 H7 120.007 no . . .
C7 C8 H8 119.787 no . . .
C9 C8 H8 119.817 no . . .
C4 C9 H9 120.157 no . . .
C8 C9 H9 120.135 no . . .
C10 C11 H11 119.965 no . . .
C12 C11 H11 119.955 no . . .
C11 C12 H12 119.912 no . . .
C13 C12 H12 119.912 no . . .
C12 C13 H13 119.784 no . . .
C14 C13 H13 119.789 no . . .
C13 C14 H14 119.945 no . . .
C15 C14 H14 119.961 no . . .
C10 C15 H15 120.117 no . . .
C14 C15 H15 120.117 no . . .
C22 C23 H23 119.970 no . . .
C24 C23 H23 119.980 no . . .
C23 C24 H24 120.106 no . . .
C25 C24 H24 120.110 no . . .
C24 C25 H25 120.764 no . . .
C26 C25 H25 120.757 no . . .
N1 C26 H26 118.895 no . . .
C25 C26 H26 118.893 no . . .
C27 C32 H32A 109.461 no . . .
C27 C32 H32B 109.478 no . . .
C27 C32 H32C 109.475 no . . .
H32A C32 H32B 109.459 no . . .
H32A C32 H32C 109.471 no . . .
H32B C32 H32C 109.484 no . . .
C28 C33 H33A 109.465 no . . .
C28 C33 H33B 109.471 no . . .
C28 C33 H33C 109.463 no . . .
H33A C33 H33B 109.482 no . . .
H33A C33 H33C 109.474 no . . .
H33B C33 H33C 109.472 no . . .
C29 C34 H34A 109.462 no . . .
C29 C34 H34B 109.469 no . . .
C29 C34 H34C 109.471 no . . .
H34A C34 H34B 109.473 no . . .
H34A C34 H34C 109.474 no . . .
H34B C34 H34C 109.479 no . . .
C30 C35 H35A 109.463 no . . .
C30 C35 H35B 109.467 no . . .
C30 C35 H35C 109.478 no . . .
H35A C35 H35B 109.460 no . . .
H35A C35 H35C 109.486 no . . .
H35B C35 H35C 109.473 no . . .
C31 C36 H36A 109.475 no . . .
C31 C36 H36B 109.474 no . . .
C31 C36 H36C 109.474 no . . .
H36A C36 H36B 109.466 no . . .
H36A C36 H36C 109.470 no . . .
H36B C36 H36C 109.468 no . . .
C37 C38 H38 118.892 no . . .
C39 C38 H38 118.881 no . . .
C39 C40 H40 121.236 no . . .
C41 C40 H40 121.232 no . . .
C37 C42 H42 118.830 no . . .
C41 C42 H42 118.832 no . . .
C45 C46 H46 119.083 no . . .
C47 C46 H46 119.082 no . . .
C47 C48 H48 120.845 no . . .
C49 C48 H48 120.866 no . . .
C45 C50 H50 119.004 no . . .
C49 C50 H50 119.011 no . . .
C53 C54 H54 118.875 no . . .
C55 C54 H54 118.857 no . . .
C55 C56 H56 121.137 no . . .
C57 C56 H56 121.137 no . . .
C53 C58 H58 118.745 no . . .
C57 C58 H58 118.756 no . . .
C61 C62 H62 119.026 no . . .
C63 C62 H62 119.030 no . . .
C63 C64 H64 120.895 no . . .
C65 C64 H64 120.885 no . . .
C61 C66 H66 118.992 no . . .
C65 C66 H66 118.988 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Ir1 N1 C22 124.4(3) no . . . .
O1 Ir1 N1 C26 -57.5(3) no . . . .
N1 Ir1 O1 C3 -77.7(3) no . . . .
O1 Ir1 C1 C2 -3.1(3) no . . . .
O1 Ir1 C1 C16 -164.8(3) no . . . .
C1 Ir1 O1 C3 -1.0(3) no . . . .
O1 Ir1 C27 C28 -103.27(16) no . . . .
O1 Ir1 C27 C31 136.57(16) no . . . .
O1 Ir1 C27 C32 14.5(3) no . . . .
C27 Ir1 O1 C3 151.7(3) no . . . .
O1 Ir1 C28 C27 83.80(18) no . . . .
O1 Ir1 C28 C29 -160.74(16) no . . . .
O1 Ir1 C28 C33 -39.5(4) no . . . .
C28 Ir1 O1 C3 113.0(3) no . . . .
O1 Ir1 C29 C28 29.5(3) no . . . .
O1 Ir1 C29 C30 148.07(16) no . . . .
O1 Ir1 C29 C34 -90.3(4) no . . . .
C29 Ir1 O1 C3 94.4(3) no . . . .
O1 Ir1 C30 C29 -98.0(4) no . . . .
O1 Ir1 C30 C31 18.0(5) no . . . .
O1 Ir1 C30 C35 139.7(4) no . . . .
C30 Ir1 O1 C3 167.6(4) no . . . .
O1 Ir1 C31 C27 -53.4(2) no . . . .
O1 Ir1 C31 C30 -172.74(13) no . . . .
O1 Ir1 C31 C36 69.4(4) no . . . .
C31 Ir1 O1 C3 -179.3(2) no . . . .
N1 Ir1 C1 C2 91.1(3) no . . . .
N1 Ir1 C1 C16 -70.7(3) no . . . .
C1 Ir1 N1 C22 49.0(3) no . . . .
C1 Ir1 N1 C26 -132.9(3) no . . . .
N1 Ir1 C27 C28 159.86(14) no . . . .
N1 Ir1 C27 C31 39.7(3) no . . . .
N1 Ir1 C27 C32 -82.4(4) no . . . .
C27 Ir1 N1 C22 -136.1(3) no . . . .
C27 Ir1 N1 C26 42.0(3) no . . . .
N1 Ir1 C29 C28 -160.63(15) no . . . .
N1 Ir1 C29 C30 -42.1(3) no . . . .
N1 Ir1 C29 C34 79.6(4) no . . . .
C29 Ir1 N1 C22 -49.0(4) no . . . .
C29 Ir1 N1 C26 129.0(3) no . . . .
N1 Ir1 C30 C29 148.45(18) no . . . .
N1 Ir1 C30 C31 -95.57(19) no . . . .
N1 Ir1 C30 C35 26.2(3) no . . . .
C30 Ir1 N1 C22 -74.2(3) no . . . .
C30 Ir1 N1 C26 103.9(3) no . . . .
N1 Ir1 C31 C27 -150.31(16) no . . . .
N1 Ir1 C31 C30 90.37(18) no . . . .
N1 Ir1 C31 C36 -27.5(4) no . . . .
C31 Ir1 N1 C22 -113.2(3) no . . . .
C31 Ir1 N1 C26 64.9(3) no . . . .
C1 Ir1 C27 C28 -30.8(4) no . . . .
C1 Ir1 C27 C31 -150.9(3) no . . . .
C1 Ir1 C27 C32 87.0(4) no . . . .
C27 Ir1 C1 C2 -80.6(5) no . . . .
C27 Ir1 C1 C16 117.6(4) no . . . .
C1 Ir1 C28 C27 164.60(16) no . . . .
C1 Ir1 C28 C29 -79.9(3) no . . . .
C1 Ir1 C28 C33 41.3(4) no . . . .
C28 Ir1 C1 C2 -101.4(3) no . . . .
C28 Ir1 C1 C16 96.8(3) no . . . .
C1 Ir1 C29 C28 114.30(19) no . . . .
C1 Ir1 C29 C30 -127.14(19) no . . . .
C1 Ir1 C29 C34 -5.5(4) no . . . .
C29 Ir1 C1 C2 -141.1(3) no . . . .
C29 Ir1 C1 C16 57.1(3) no . . . .
C1 Ir1 C30 C29 68.7(3) no . . . .
C1 Ir1 C30 C31 -175.33(17) no . . . .
C1 Ir1 C30 C35 -53.6(4) no . . . .
C30 Ir1 C1 C2 -178.3(3) no . . . .
C30 Ir1 C1 C16 19.9(4) no . . . .
C27 Ir1 C28 C27 -0.00(18) no . . . .
C27 Ir1 C28 C29 115.5(3) no . . . .
C27 Ir1 C28 C33 -123.3(5) no . . . .
C28 Ir1 C27 C28 -0.00(19) no . . . .
C28 Ir1 C27 C31 -120.2(3) no . . . .
C28 Ir1 C27 C32 117.8(5) no . . . .
C27 Ir1 C29 C28 -38.86(17) no . . . .
C27 Ir1 C29 C30 79.7(2) no . . . .
C27 Ir1 C29 C34 -158.7(4) no . . . .
C29 Ir1 C27 C28 39.18(16) no . . . .
C29 Ir1 C27 C31 -80.97(19) no . . . .
C29 Ir1 C27 C32 157.0(4) no . . . .
C27 Ir1 C30 C29 -80.3(2) no . . . .
C27 Ir1 C30 C31 35.66(17) no . . . .
C27 Ir1 C30 C35 157.4(4) no . . . .
C30 Ir1 C27 C28 82.82(18) no . . . .
C30 Ir1 C27 C31 -37.33(16) no . . . .
C30 Ir1 C27 C32 -159.4(4) no . . . .
C27 Ir1 C31 C27 -0.00(18) no . . . .
C27 Ir1 C31 C30 -119.3(3) no . . . .
C27 Ir1 C31 C36 122.8(5) no . . . .
C31 Ir1 C27 C28 120.2(3) no . . . .
C31 Ir1 C27 C31 -0.00(17) no . . . .
C31 Ir1 C27 C32 -122.1(4) no . . . .
C28 Ir1 C29 C28 0.0(2) no . . . .
C28 Ir1 C29 C30 118.6(4) no . . . .
C28 Ir1 C29 C34 -119.8(5) no . . . .
C29 Ir1 C28 C27 -115.5(3) no . . . .
C29 Ir1 C28 C29 0.00(18) no . . . .
C29 Ir1 C28 C33 121.2(5) no . . . .
C28 Ir1 C30 C29 -37.39(18) no . . . .
C28 Ir1 C30 C31 78.6(2) no . . . .
C28 Ir1 C30 C35 -159.7(4) no . . . .
C30 Ir1 C28 C27 -78.1(2) no . . . .
C30 Ir1 C28 C29 37.41(17) no . . . .
C30 Ir1 C28 C33 158.7(4) no . . . .
C28 Ir1 C31 C27 36.89(17) no . . . .
C28 Ir1 C31 C30 -82.4(2) no . . . .
C28 Ir1 C31 C36 159.7(4) no . . . .
C31 Ir1 C28 C27 -35.21(17) no . . . .
C31 Ir1 C28 C29 80.2(2) no . . . .
C31 Ir1 C28 C33 -158.5(4) no . . . .
C29 Ir1 C30 C29 0.0(2) no . . . .
C29 Ir1 C30 C31 116.0(4) no . . . .
C29 Ir1 C30 C35 -122.3(5) no . . . .
C30 Ir1 C29 C28 -118.6(4) no . . . .
C30 Ir1 C29 C30 0.0(2) no . . . .
C30 Ir1 C29 C34 121.6(5) no . . . .
C29 Ir1 C31 C27 80.4(2) no . . . .
C29 Ir1 C31 C30 -38.93(17) no . . . .
C29 Ir1 C31 C36 -156.8(4) no . . . .
C31 Ir1 C29 C28 -80.0(2) no . . . .
C31 Ir1 C29 C30 38.54(18) no . . . .
C31 Ir1 C29 C34 160.2(4) no . . . .
C30 Ir1 C31 C27 119.3(3) no . . . .
C30 Ir1 C31 C30 -0.00(19) no . . . .
C30 Ir1 C31 C36 -117.9(5) no . . . .
C31 Ir1 C30 C29 -116.0(4) no . . . .
C31 Ir1 C30 C31 -0.00(19) no . . . .
C31 Ir1 C30 C35 121.7(4) no . . . .
F33 F11 F34 F13 -13(3) no . . . .
F33 F11 F34 C51 -25.8(15) no . . . .
F34 F11 F33 F35 -6.4(19) no . . . .
F34 F11 F33 C51 25.0(15) no . . . .
F33 F11 C51 F12 60.5(9) no . . . .
F33 F11 C51 F13 154.5(7) no . . . .
F33 F11 C51 F33 -0.0(6) no . . . .
F33 F11 C51 F34 162.7(8) no . . . .
F33 F11 C51 F35 36.5(7) no . . . .
F33 F11 C51 C47 -89.6(8) no . . . .
C51 F11 F33 F35 -31.4(6) no . . . .
C51 F11 F33 C51 -0.0(3) no . . . .
F34 F11 C51 F12 -102.2(10) no . . . .
F34 F11 C51 F13 -8.3(8) no . . . .
F34 F11 C51 F33 -162.7(9) no . . . .
F34 F11 C51 F34 0.0(7) no . . . .
F34 F11 C51 F35 -126.2(9) no . . . .
F34 F11 C51 C47 107.7(9) no . . . .
C51 F11 F34 F13 12.3(12) no . . . .
C51 F11 F34 C51 0.0(3) no . . . .
F35 F12 C51 F11 -56.3(12) no . . . .
F35 F12 C51 F13 -156.6(11) no . . . .
F35 F12 C51 F33 -11.8(10) no . . . .
F35 F12 C51 F34 -101.5(12) no . . . .
F35 F12 C51 F35 0.0(9) no . . . .
F35 F12 C51 C47 93.8(11) no . . . .
C51 F12 F35 F33 19.1(15) no . . . .
C51 F12 F35 C51 -0.0(3) no . . . .
F34 F13 C51 F11 5.8(6) no . . . .
F34 F13 C51 F12 127.8(7) no . . . .
F34 F13 C51 F33 42.6(9) no . . . .
F34 F13 C51 F34 -0.0(5) no . . . .
F34 F13 C51 F35 115.9(7) no . . . .
F34 F13 C51 C47 -115.5(7) no . . . .
C51 F13 F34 F11 -13.0(13) no . . . .
C51 F13 F34 C51 0.0(3) no . . . .
F31 F17 C59 F18 137.6(9) no . . . .
F31 F17 C59 F19 27.3(10) no . . . .
F31 F17 C59 F31 0.0(8) no . . . .
F31 F17 C59 F32 19.3(9) no . . . .
F31 F17 C59 C55 -102.4(9) no . . . .
C59 F17 F31 F32 -25.1(11) no . . . .
C59 F17 F31 C59 0.0(2) no . . . .
F32 F19 C59 F17 -17.0(11) no . . . .
F32 F19 C59 F18 -126.6(11) no . . . .
F32 F19 C59 F31 -5.0(10) no . . . .
F32 F19 C59 F32 0.0(10) no . . . .
F32 F19 C59 C55 113.3(11) no . . . .
C59 F19 F32 F31 7.3(15) no . . . .
C59 F19 F32 C59 0.0(3) no . . . .
F29 F23 C67 F24 -136.8(9) no . . . .
F29 F23 C67 F25 -32.8(10) no . . . .
F29 F23 C67 F29 -0.0(7) no . . . .
F29 F23 C67 F30 -12.1(8) no . . . .
F29 F23 C67 C63 104.0(9) no . . . .
C67 F23 F29 F30 29.5(19) no . . . .
C67 F23 F29 C67 -0.0(3) no . . . .
F30 F25 C67 F23 30.2(9) no . . . .
F30 F25 C67 F24 134.8(9) no . . . .
F30 F25 C67 F29 11.8(8) no . . . .
F30 F25 C67 F30 0.0(7) no . . . .
F30 F25 C67 C63 -107.7(9) no . . . .
C67 F25 F30 F29 -15.3(10) no . . . .
C67 F25 F30 C67 0.0(3) no . . . .
F36 F26 C68 F27 139.7(11) no . . . .
F36 F26 C68 F28 28.1(12) no . . . .
F36 F26 C68 F36 0.0(9) no . . . .
F36 F26 C68 C65 -101.4(12) no . . . .
C68 F26 F36 C68 0.0(3) no . . . .
F23 F29 F30 F25 -15(4) no . . . .
F23 F29 F30 C67 -32(3) no . . . .
F23 F29 C67 F23 -0.0(4) no . . . .
F23 F29 C67 F24 52.8(10) no . . . .
F23 F29 C67 F25 154.4(8) no . . . .
F23 F29 C67 F30 164.9(10) no . . . .
F23 F29 C67 C63 -91.7(9) no . . . .
F30 F29 C67 F23 -164.9(11) no . . . .
F30 F29 C67 F24 -112.0(9) no . . . .
F30 F29 C67 F25 -10.4(8) no . . . .
F30 F29 C67 F30 0.0(6) no . . . .
F30 F29 C67 C63 103.4(9) no . . . .
C67 F29 F30 F25 16.9(12) no . . . .
C67 F29 F30 C67 0.0(3) no . . . .
F25 F30 C67 F23 -156.6(7) no . . . .
F25 F30 C67 F24 -59.2(10) no . . . .
F25 F30 C67 F25 0.0(4) no . . . .
F25 F30 C67 F29 -165.2(10) no . . . .
F25 F30 C67 C63 90.9(8) no . . . .
F29 F30 C67 F23 8.7(7) no . . . .
F29 F30 C67 F24 106.0(10) no . . . .
F29 F30 C67 F25 165.2(10) no . . . .
F29 F30 C67 F29 0.0(5) no . . . .
F29 F30 C67 C63 -103.8(8) no . . . .
F17 F31 F32 F19 22(3) no . . . .
F17 F31 F32 C59 31.2(15) no . . . .
F17 F31 C59 F17 0.0(5) no . . . .
F17 F31 C59 F18 -49.4(10) no . . . .
F17 F31 C59 F19 -156.8(8) no . . . .
F17 F31 C59 F32 -159.3(9) no . . . .
F17 F31 C59 C55 88.7(9) no . . . .
F32 F31 C59 F17 159.3(9) no . . . .
F32 F31 C59 F18 109.9(7) no . . . .
F32 F31 C59 F19 2.5(5) no . . . .
F32 F31 C59 F32 -0.0(5) no . . . .
F32 F31 C59 C55 -112.0(7) no . . . .
C59 F31 F32 F19 -8.8(17) no . . . .
C59 F31 F32 C59 0.0(3) no . . . .
F19 F32 C59 F17 165.5(10) no . . . .
F19 F32 C59 F18 61.9(11) no . . . .
F19 F32 C59 F19 0.0(5) no . . . .
F19 F32 C59 F31 174.7(11) no . . . .
F19 F32 C59 C55 -78.6(11) no . . . .
F31 F32 C59 F17 -9.2(5) no . . . .
F31 F32 C59 F18 -112.8(6) no . . . .
F31 F32 C59 F19 -174.7(11) no . . . .
F31 F32 C59 F31 -0.0(4) no . . . .
F31 F32 C59 C55 106.6(6) no . . . .
F11 F33 F35 F12 12(2) no . . . .
F11 F33 F35 C51 31.8(6) no . . . .
F11 F33 C51 F11 0.0(3) no . . . .
F11 F33 C51 F12 -132.3(6) no . . . .
F11 F33 C51 F13 -47.2(12) no . . . .
F11 F33 C51 F34 -10.6(5) no . . . .
F11 F33 C51 F35 -138.7(8) no . . . .
F11 F33 C51 C47 111.3(6) no . . . .
F35 F33 C51 F11 138.7(9) no . . . .
F35 F33 C51 F12 6.4(6) no . . . .
F35 F33 C51 F13 91.4(12) no . . . .
F35 F33 C51 F34 128.1(7) no . . . .
F35 F33 C51 F35 -0.0(5) no . . . .
F35 F33 C51 C47 -110.0(7) no . . . .
C51 F33 F35 F12 -20.0(17) no . . . .
C51 F33 F35 C51 -0.0(3) no . . . .
F11 F34 C51 F11 -0.0(4) no . . . .
F11 F34 C51 F12 102.6(9) no . . . .
F11 F34 C51 F13 170.8(9) no . . . .
F11 F34 C51 F33 13.8(7) no . . . .
F11 F34 C51 F35 69.0(10) no . . . .
F11 F34 C51 C47 -93.4(9) no . . . .
F13 F34 C51 F11 -170.8(9) no . . . .
F13 F34 C51 F12 -68.2(8) no . . . .
F13 F34 C51 F13 0.0(3) no . . . .
F13 F34 C51 F33 -156.9(5) no . . . .
F13 F34 C51 F35 -101.8(7) no . . . .
F13 F34 C51 C47 95.8(7) no . . . .
F12 F35 C51 F11 133.3(10) no . . . .
F12 F35 C51 F12 0.0(5) no . . . .
F12 F35 C51 F13 25.8(12) no . . . .
F12 F35 C51 F33 166.5(12) no . . . .
F12 F35 C51 F34 96.9(11) no . . . .
F12 F35 C51 C47 -99.8(10) no . . . .
F33 F35 C51 F11 -33.2(8) no . . . .
F33 F35 C51 F12 -166.5(12) no . . . .
F33 F35 C51 F13 -140.7(8) no . . . .
F33 F35 C51 F33 -0.0(6) no . . . .
F33 F35 C51 F34 -69.6(9) no . . . .
F33 F35 C51 C47 93.7(8) no . . . .
F26 F36 C68 F26 0.0(7) no . . . .
F26 F36 C68 F27 -46.7(13) no . . . .
F26 F36 C68 F28 -154.7(11) no . . . .
F26 F36 C68 C65 91.1(11) no . . . .
Ir1 O1 C3 C2 4.6(5) no . . . .
Ir1 O1 C3 C10 -175.4(2) no . . . .
Ir1 N1 C22 C21 -6.1(5) no . . . .
Ir1 N1 C22 C23 177.6(3) no . . . .
Ir1 N1 C26 C25 -177.8(3) no . . . .
C22 N1 C26 C25 0.4(6) no . . . .
C26 N1 C22 C21 175.8(4) no . . . .
C26 N1 C22 C23 -0.5(6) no . . . .
Ir1 C1 C2 C3 6.1(5) no . . . .
Ir1 C1 C2 C4 -161.8(3) no . . . .
Ir1 C1 C16 C17 -116.9(4) no . . . .
Ir1 C1 C16 C21 54.4(4) no . . . .
C2 C1 C16 C17 82.9(6) no . . . .
C2 C1 C16 C21 -105.9(5) no . . . .
C16 C1 C2 C3 165.1(4) no . . . .
C16 C1 C2 C4 -2.7(7) no . . . .
C1 C2 C3 O1 -6.9(6) no . . . .
C1 C2 C3 C10 173.2(4) no . . . .
C1 C2 C4 C5 -77.2(6) no . . . .
C1 C2 C4 C9 102.1(5) no . . . .
C3 C2 C4 C5 116.6(4) no . . . .
C3 C2 C4 C9 -64.1(6) no . . . .
C4 C2 C3 O1 160.9(4) no . . . .
C4 C2 C3 C10 -19.1(7) no . . . .
O1 C3 C10 C11 164.2(4) no . . . .
O1 C3 C10 C15 -11.7(6) no . . . .
C2 C3 C10 C11 -15.9(7) no . . . .
C2 C3 C10 C15 168.3(4) no . . . .
C2 C4 C5 C6 178.9(4) no . . . .
C2 C4 C9 C8 -178.6(4) no . . . .
C5 C4 C9 C8 0.7(7) no . . . .
C9 C4 C5 C6 -0.4(6) no . . . .
C4 C5 C6 C7 0.2(7) no . . . .
C5 C6 C7 C8 -0.3(7) no . . . .
C6 C7 C8 C9 0.5(8) no . . . .
C7 C8 C9 C4 -0.7(8) no . . . .
C3 C10 C11 C12 -176.9(4) no . . . .
C3 C10 C15 C14 176.6(4) no . . . .
C11 C10 C15 C14 0.7(7) no . . . .
C15 C10 C11 C12 -1.1(7) no . . . .
C10 C11 C12 C13 0.4(7) no . . . .
C11 C12 C13 C14 0.8(7) no . . . .
C12 C13 C14 C15 -1.3(7) no . . . .
C13 C14 C15 C10 0.5(7) no . . . .
C1 C16 C17 F1 -7.3(7) no . . . .
C1 C16 C17 C18 169.6(4) no . . . .
C1 C16 C21 C20 -170.1(4) no . . . .
C1 C16 C21 C22 11.2(6) no . . . .
C17 C16 C21 C20 1.5(7) no . . . .
C17 C16 C21 C22 -177.1(4) no . . . .
C21 C16 C17 F1 -178.3(4) no . . . .
C21 C16 C17 C18 -1.4(7) no . . . .
F1 C17 C18 F2 -1.4(8) no . . . .
F1 C17 C18 C19 176.8(4) no . . . .
C16 C17 C18 F2 -178.4(5) no . . . .
C16 C17 C18 C19 -0.1(8) no . . . .
F2 C18 C19 F3 0.6(8) no . . . .
F2 C18 C19 C20 179.8(5) no . . . .
C17 C18 C19 F3 -177.6(5) no . . . .
C17 C18 C19 C20 1.5(8) no . . . .
F3 C19 C20 F4 -0.8(8) no . . . .
F3 C19 C20 C21 177.7(5) no . . . .
C18 C19 C20 F4 -179.9(5) no . . . .
C18 C19 C20 C21 -1.4(9) no . . . .
F4 C20 C21 C16 178.4(4) no . . . .
F4 C20 C21 C22 -3.0(8) no . . . .
C19 C20 C21 C16 -0.1(8) no . . . .
C19 C20 C21 C22 178.5(5) no . . . .
C16 C21 C22 N1 -36.9(6) no . . . .
C16 C21 C22 C23 139.4(5) no . . . .
C20 C21 C22 N1 144.6(5) no . . . .
C20 C21 C22 C23 -39.2(7) no . . . .
N1 C22 C23 C24 -0.1(7) no . . . .
C21 C22 C23 C24 -176.3(4) no . . . .
C22 C23 C24 C25 0.8(8) no . . . .
C23 C24 C25 C26 -0.9(8) no . . . .
C24 C25 C26 N1 0.3(7) no . . . .
Ir1 C27 C28 Ir1 -0.0 no . . . .
Ir1 C27 C28 C29 -63.2(3) no . . . .
Ir1 C27 C28 C33 123.8(4) no . . . .
Ir1 C27 C31 Ir1 0.0 no . . . .
Ir1 C27 C31 C30 58.1(3) no . . . .
Ir1 C27 C31 C36 -122.5(4) no . . . .
C28 C27 C31 Ir1 -57.9(3) no . . . .
C28 C27 C31 C30 0.2(5) no . . . .
C28 C27 C31 C36 179.6(4) no . . . .
C31 C27 C28 Ir1 60.4(3) no . . . .
C31 C27 C28 C29 -2.8(5) no . . . .
C31 C27 C28 C33 -175.8(4) no . . . .
C32 C27 C28 Ir1 -116.6(5) no . . . .
C32 C27 C28 C29 -179.8(4) no . . . .
C32 C27 C28 C33 7.1(7) no . . . .
C32 C27 C31 Ir1 119.1(5) no . . . .
C32 C27 C31 C30 177.1(4) no . . . .
C32 C27 C31 C36 -3.4(7) no . . . .
Ir1 C28 C29 Ir1 0.0 no . . . .
Ir1 C28 C29 C30 -60.7(3) no . . . .
Ir1 C28 C29 C34 119.1(4) no . . . .
C27 C28 C29 Ir1 65.0(3) no . . . .
C27 C28 C29 C30 4.3(5) no . . . .
C27 C28 C29 C34 -175.8(4) no . . . .
C33 C28 C29 Ir1 -121.9(5) no . . . .
C33 C28 C29 C30 177.4(4) no . . . .
C33 C28 C29 C34 -2.8(7) no . . . .
Ir1 C29 C30 Ir1 0.0 no . . . .
Ir1 C29 C30 C31 -64.7(3) no . . . .
Ir1 C29 C30 C35 121.5(4) no . . . .
C28 C29 C30 Ir1 60.5(3) no . . . .
C28 C29 C30 C31 -4.2(5) no . . . .
C28 C29 C30 C35 -178.0(4) no . . . .
C34 C29 C30 Ir1 -119.4(5) no . . . .
C34 C29 C30 C31 175.9(4) no . . . .
C34 C29 C30 C35 2.1(7) no . . . .
Ir1 C30 C31 Ir1 0.0 no . . . .
Ir1 C30 C31 C27 -60.2(3) no . . . .
Ir1 C30 C31 C36 120.4(4) no . . . .
C29 C30 C31 Ir1 62.6(3) no . . . .
C29 C30 C31 C27 2.5(5) no . . . .
C29 C30 C31 C36 -176.9(4) no . . . .
C35 C30 C31 Ir1 -123.4(5) no . . . .
C35 C30 C31 C27 176.5(4) no . . . .
C35 C30 C31 C36 -3.0(7) no . . . .
C38 C37 C42 C41 -0.1(6) no . . . .
C42 C37 C38 C39 1.5(6) no . . . .
C38 C37 B1 C45 -145.3(4) no . . . .
C38 C37 B1 C53 -28.1(5) no . . . .
C38 C37 B1 C61 92.8(5) no . . . .
B1 C37 C38 C39 -170.3(4) no . . . .
C42 C37 B1 C45 43.3(5) no . . . .
C42 C37 B1 C53 160.5(4) no . . . .
C42 C37 B1 C61 -78.6(4) no . . . .
B1 C37 C42 C41 171.8(4) no . . . .
C37 C38 C39 C40 -1.8(6) no . . . .
C37 C38 C39 C43 174.4(4) no . . . .
C38 C39 C40 C41 0.6(6) no . . . .
C38 C39 C43 F5 63.7(5) no . . . .
C38 C39 C43 F6 -174.8(4) no . . . .
C38 C39 C43 F7 -56.0(6) no . . . .
C40 C39 C43 F5 -120.0(5) no . . . .
C40 C39 C43 F6 1.5(6) no . . . .
C40 C39 C43 F7 120.3(5) no . . . .
C43 C39 C40 C41 -175.5(4) no . . . .
C39 C40 C41 C42 0.7(6) no . . . .
C39 C40 C41 C44 175.3(4) no . . . .
C40 C41 C42 C37 -1.0(7) no . . . .
C40 C41 C44 F8 -81.1(6) no . . . .
C40 C41 C44 F9 36.9(6) no . . . .
C40 C41 C44 F10 157.2(4) no . . . .
C42 C41 C44 F8 93.6(5) no . . . .
C42 C41 C44 F9 -148.5(4) no . . . .
C42 C41 C44 F10 -28.2(7) no . . . .
C44 C41 C42 C37 -175.6(4) no . . . .
C46 C45 C50 C49 -1.7(7) no . . . .
C50 C45 C46 C47 1.5(7) no . . . .
C46 C45 B1 C37 27.9(6) no . . . .
C46 C45 B1 C53 -93.7(5) no . . . .
C46 C45 B1 C61 144.1(4) no . . . .
B1 C45 C46 C47 173.8(4) no . . . .
C50 C45 B1 C37 -160.2(4) no . . . .
C50 C45 B1 C53 78.1(5) no . . . .
C50 C45 B1 C61 -44.0(6) no . . . .
B1 C45 C50 C49 -174.1(4) no . . . .
C45 C46 C47 C48 -1.0(7) no . . . .
C45 C46 C47 C51 179.4(4) no . . . .
C46 C47 C48 C49 0.5(7) no . . . .
C46 C47 C51 F11 -24.5(8) no . . . .
C46 C47 C51 F12 -176.5(5) no . . . .
C46 C47 C51 F13 86.4(6) no . . . .
C46 C47 C51 F33 -80.7(6) no . . . .
C46 C47 C51 F34 18.6(8) no . . . .
C46 C47 C51 F35 -145.2(5) no . . . .
C48 C47 C51 F11 155.9(5) no . . . .
C48 C47 C51 F12 3.9(8) no . . . .
C48 C47 C51 F13 -93.3(6) no . . . .
C48 C47 C51 F33 99.6(5) no . . . .
C48 C47 C51 F34 -161.0(5) no . . . .
C48 C47 C51 F35 35.2(7) no . . . .
C51 C47 C48 C49 -179.9(5) no . . . .
C47 C48 C49 C50 -0.6(7) no . . . .
C47 C48 C49 C52 -179.6(4) no . . . .
C48 C49 C50 C45 1.3(7) no . . . .
C48 C49 C52 F14 -9.2(7) no . . . .
C48 C49 C52 F15 110.5(5) no . . . .
C48 C49 C52 F16 -130.7(5) no . . . .
C50 C49 C52 F14 171.7(4) no . . . .
C50 C49 C52 F15 -68.6(6) no . . . .
C50 C49 C52 F16 50.3(6) no . . . .
C52 C49 C50 C45 -179.7(4) no . . . .
C54 C53 C58 C57 0.1(6) no . . . .
C58 C53 C54 C55 0.3(6) no . . . .
C54 C53 B1 C37 144.1(4) no . . . .
C54 C53 B1 C45 -93.9(4) no . . . .
C54 C53 B1 C61 28.6(5) no . . . .
B1 C53 C54 C55 173.6(3) no . . . .
C58 C53 B1 C37 -43.0(5) no . . . .
C58 C53 B1 C45 79.1(5) no . . . .
C58 C53 B1 C61 -158.4(4) no . . . .
B1 C53 C58 C57 -173.4(3) no . . . .
C53 C54 C55 C56 -0.8(6) no . . . .
C53 C54 C55 C59 -179.0(4) no . . . .
C54 C55 C56 C57 0.9(6) no . . . .
C54 C55 C59 F17 77.9(5) no . . . .
C54 C55 C59 F18 -170.5(4) no . . . .
C54 C55 C59 F19 -58.1(5) no . . . .
C54 C55 C59 F31 49.2(6) no . . . .
C54 C55 C59 F32 -28.6(6) no . . . .
C56 C55 C59 F17 -100.2(5) no . . . .
C56 C55 C59 F18 11.4(6) no . . . .
C56 C55 C59 F19 123.7(4) no . . . .
C56 C55 C59 F31 -129.0(5) no . . . .
C56 C55 C59 F32 153.2(4) no . . . .
C59 C55 C56 C57 179.0(4) no . . . .
C55 C56 C57 C58 -0.5(6) no . . . .
C55 C56 C57 C60 177.8(4) no . . . .
C56 C57 C58 C53 0.0(6) no . . . .
C56 C57 C60 F20 -95.8(5) no . . . .
C56 C57 C60 F21 25.1(6) no . . . .
C56 C57 C60 F22 145.7(4) no . . . .
C58 C57 C60 F20 82.6(5) no . . . .
C58 C57 C60 F21 -156.6(4) no . . . .
C58 C57 C60 F22 -35.9(6) no . . . .
C60 C57 C58 C53 -178.3(4) no . . . .
C62 C61 C66 C65 -1.0(7) no . . . .
C66 C61 C62 C63 0.1(7) no . . . .
C62 C61 B1 C37 -76.9(5) no . . . .
C62 C61 B1 C45 161.4(4) no . . . .
C62 C61 B1 C53 43.8(6) no . . . .
B1 C61 C62 C63 174.6(4) no . . . .
C66 C61 B1 C37 97.1(5) no . . . .
C66 C61 B1 C45 -24.7(6) no . . . .
C66 C61 B1 C53 -142.2(4) no . . . .
B1 C61 C66 C65 -175.2(4) no . . . .
C61 C62 C63 C64 0.6(8) no . . . .
C61 C62 C63 C67 -177.1(4) no . . . .
C62 C63 C64 C65 -0.3(8) no . . . .
C62 C63 C67 F23 -24.9(8) no . . . .
C62 C63 C67 F24 -134.0(6) no . . . .
C62 C63 C67 F25 120.5(6) no . . . .
C62 C63 C67 F29 13.4(9) no . . . .
C62 C63 C67 F30 72.6(7) no . . . .
C64 C63 C67 F23 157.5(5) no . . . .
C64 C63 C67 F24 48.3(8) no . . . .
C64 C63 C67 F25 -57.2(7) no . . . .
C64 C63 C67 F29 -164.3(5) no . . . .
C64 C63 C67 F30 -105.1(6) no . . . .
C67 C63 C64 C65 177.3(5) no . . . .
C63 C64 C65 C66 -0.5(8) no . . . .
C63 C64 C65 C68 -176.3(4) no . . . .
C64 C65 C66 C61 1.2(7) no . . . .
C64 C65 C68 F26 -151.9(5) no . . . .
C64 C65 C68 F27 -42.1(7) no . . . .
C64 C65 C68 F28 77.3(6) no . . . .
C64 C65 C68 F36 177.8(5) no . . . .
C66 C65 C68 F26 32.2(7) no . . . .
C66 C65 C68 F27 142.0(5) no . . . .
C66 C65 C68 F28 -98.6(5) no . . . .
C66 C65 C68 F36 1.9(7) no . . . .
C68 C65 C66 C61 177.0(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ir1 C21 3.244(5) no . .
F1 F2 2.689(5) no . .
F1 C1 2.886(5) no . .
F1 C2 3.448(5) no . .
F1 C5 3.196(6) no . .
F1 C19 3.597(7) no . .
F1 C34 3.445(6) no . .
F2 F3 2.718(6) no . .
F2 C20 3.596(7) no . .
F3 F4 2.675(5) no . .
F4 C18 3.583(7) no . .
F4 C22 2.861(6) no . .
F4 C23 2.860(7) no . .
F5 C38 2.965(6) no . .
F5 C40 3.442(6) no . .
F6 C40 2.726(6) no . .
F7 C38 2.873(5) no . .
F7 C40 3.427(6) no . .
F8 C40 3.103(7) no . .
F8 C42 3.210(7) no . .
F9 C40 2.792(7) no . .
F9 C42 3.569(7) no . .
F10 C40 3.594(6) no . .
F10 C42 2.776(6) no . .
F11 C46 2.764(7) no . .
F11 C48 3.569(8) no . .
F12 C48 2.743(7) no . .
F13 C46 3.149(8) no . .
F13 C48 3.212(9) no . .
F14 C48 2.726(6) no . .
F15 C48 3.363(6) no . .
F15 C50 3.007(6) no . .
F16 C48 3.495(6) no . .
F16 C50 2.873(6) no . .
F17 C54 3.112(7) no . .
F17 C56 3.297(7) no . .
F18 C56 2.727(5) no . .
F19 C54 2.918(6) no . .
F19 C56 3.455(7) no . .
F20 C56 3.241(6) no . .
F20 C58 3.138(6) no . .
F21 C56 2.749(6) no . .
F22 C56 3.570(5) no . .
F22 C58 2.797(6) no . .
F23 C62 2.771(7) no . .
F24 C62 3.507(6) no . .
F24 C64 2.861(7) no . .
F25 C62 3.429(8) no . .
F25 C64 2.867(8) no . .
F26 C64 3.594(9) no . .
F26 C66 2.789(9) no . .
F27 C64 2.837(8) no . .
F27 C66 3.551(7) no . .
F28 C64 3.077(8) no . .
F28 C66 3.256(8) no . .
F29 C62 2.739(10) no . .
F29 C64 3.536(12) no . .
F30 C62 3.128(13) no . .
F30 C64 3.356(14) no . .
F31 C54 2.879(9) no . .
F31 C56 3.448(10) no . .
F32 C54 2.833(10) no . .
F32 C56 3.574(10) no . .
F33 C46 3.106(14) no . .
F33 C48 3.294(14) no . .
F34 C46 2.828(11) no . .
F34 C48 3.596(12) no . .
F35 C46 3.558(10) no . .
F35 C48 2.814(10) no . .
F36 C66 2.769(11) no . .
O1 C15 2.708(5) no . .
O1 C26 3.275(6) no . .
O1 C32 3.436(7) no . .
N1 C2 3.259(6) no . .
N1 C3 3.456(6) no . .
N1 C16 2.947(6) no . .
N1 C24 2.761(7) no . .
N1 C35 3.516(6) no . .
C1 C5 3.312(7) no . .
C1 C9 3.451(7) no . .
C1 C22 2.821(7) no . .
C1 C34 3.584(6) no . .
C2 C11 3.118(6) no . .
C2 C17 3.384(6) no . .
C2 C21 3.459(6) no . .
C2 C22 3.588(7) no . .
C3 C9 3.251(7) no . .
C4 C7 2.787(8) no . .
C4 C10 3.204(6) no . .
C4 C11 3.103(6) no . .
C4 C16 3.054(6) no . .
C5 C8 2.770(8) no . .
C5 C16 3.550(7) no . .
C5 C17 3.572(6) no . .
C6 C9 2.771(7) no . .
C9 C10 3.590(7) no . .
C9 C11 3.462(7) no . .
C10 C13 2.788(6) no . .
C11 C14 2.786(7) no . .
C12 C15 2.785(7) no . .
C16 C19 2.789(7) no . .
C16 C29 3.575(7) no . .
C16 C34 3.425(7) no . .
C17 C20 2.737(8) no . .
C17 C34 3.317(7) no . .
C18 C21 2.787(7) no . .
C20 C23 3.060(8) no . .
C21 C35 3.540(7) no . .
C22 C25 2.771(7) no . .
C23 C26 2.730(9) no . .
C26 C36 3.564(7) no . .
C32 C33 3.196(8) no . .
C32 C36 3.210(8) no . .
C33 C34 3.184(8) no . .
C34 C35 3.239(7) no . .
C35 C36 3.175(7) no . .
C37 C40 2.861(6) no . .
C37 C46 3.105(6) no . .
C37 C58 3.152(7) no . .
C37 C62 3.241(6) no . .
C37 C66 3.493(7) no . .
C38 C41 2.758(7) no . .
C38 C53 3.087(6) no . .
C38 C58 3.177(6) no . .
C38 C61 3.432(7) no . .
C38 C62 3.574(7) no . .
C39 C42 2.755(7) no . .
C42 C45 3.178(7) no . .
C42 C46 3.215(7) no . .
C42 C61 3.288(6) no . .
C45 C48 2.845(6) no . .
C45 C54 3.457(6) no . .
C45 C58 3.299(7) no . .
C45 C66 3.134(7) no . .
C46 C49 2.756(7) no . .
C46 C53 3.457(6) no . .
C47 C50 2.749(6) no . .
C50 C53 3.279(6) no . .
C50 C61 3.169(6) no . .
C50 C66 3.211(7) no . .
C53 C56 2.855(7) no . .
C53 C62 3.142(7) no . .
C54 C57 2.752(7) no . .
C54 C61 3.112(7) no . .
C54 C62 3.201(7) no . .
C55 C58 2.747(6) no . .
C61 C64 2.850(7) no . .
C62 C65 2.758(8) no . .
C63 C66 2.758(7) no . .
F1 F26 3.296(8) no . 2_646
F1 F27 3.190(6) no . 2_646
F2 F26 3.547(8) no . 2_646
F2 F32 3.552(10) no . 3_676
F2 C15 3.509(6) no . 4_564
F2 C32 3.511(7) no . 4_564
F2 C33 3.555(6) no . 4_564
F3 F19 3.187(7) no . 3_676
F3 F32 2.997(10) no . 3_676
F3 C3 3.483(6) no . 4_564
F3 C10 3.216(6) no . 4_564
F3 C11 3.262(6) no . 4_564
F4 F23 2.970(7) no . 3_676
F4 F24 2.779(6) no . 3_676
F4 F30 3.360(13) no . .
F4 C12 3.339(6) no . 4_564
F4 C67 3.572(8) no . 3_676
F5 F18 3.071(5) no . 3_776
F5 C29 3.471(5) no . 1_655
F5 C30 3.388(5) no . 1_655
F5 C34 3.411(6) no . 1_655
F5 C35 3.186(6) no . 1_655
F5 C56 3.362(5) no . 3_776
F6 F15 2.943(4) no . 2_746
F6 F18 3.203(5) no . 3_776
F6 C12 3.450(5) no . 4_564
F6 C13 3.393(6) no . 4_564
F6 C34 3.415(6) no . 1_655
F7 F20 3.184(5) no . 3_776
F7 F21 3.056(4) no . 3_776
F7 C12 3.459(6) no . 4_564
F7 C56 3.350(6) no . 3_776
F7 C60 3.492(6) no . 3_776
F8 F12 3.454(8) no . 3_777
F8 F14 3.445(6) no . 3_777
F8 F33 3.591(16) no . 3_777
F8 F35 3.130(12) no . 3_777
F8 C25 3.301(7) no . .
F8 C48 3.155(6) no . 3_777
F9 F14 3.299(7) no . 3_777
F9 F16 3.453(6) no . 3_777
F9 F17 3.404(7) no . 2_746
F9 C33 3.349(8) no . 1_655
F10 C48 3.306(7) no . 3_777
F10 C49 3.442(7) no . 3_777
F11 F28 3.190(8) no . 3_777
F11 F36 3.263(12) no . 3_777
F12 F8 3.454(8) no . 3_777
F12 C15 3.449(7) no . 3_777
F12 C26 3.357(8) no . 3_777
F13 F27 2.991(10) no . 1_655
F13 F28 3.320(10) no . 1_655
F14 F8 3.445(6) no . 3_777
F14 F9 3.299(7) no . 3_777
F14 F18 2.942(5) no . 4_575
F14 C12 3.498(6) no . 3_777
F14 C13 3.388(6) no . 3_777
F14 C14 3.561(6) no . 3_777
F15 F6 2.943(4) no . 2_756
F15 F18 3.514(5) no . 4_575
F15 C13 3.392(6) no . 3_777
F15 C34 3.465(6) no . 2_656
F16 F9 3.453(6) no . 3_777
F16 F18 3.189(5) no . 4_575
F16 C34 3.433(6) no . 2_656
F17 F9 3.404(7) no . 2_756
F17 C8 3.465(7) no . 2_756
F17 C33 3.091(8) no . 2_656
F18 F5 3.071(5) no . 3_776
F18 F6 3.203(5) no . 3_776
F18 F14 2.942(5) no . 4_574
F18 F15 3.514(5) no . 4_574
F18 F16 3.189(5) no . 4_574
F18 C34 3.358(5) no . 3_676
F18 C52 3.461(6) no . 4_574
F19 F3 3.187(7) no . 3_676
F19 C19 3.300(8) no . 3_676
F20 F7 3.184(5) no . 3_776
F21 F7 3.056(4) no . 3_776
F21 F24 2.799(5) no . 1_655
F21 C11 3.402(6) no . 2_756
F21 C12 3.281(6) no . 2_756
F22 F24 3.185(5) no . 1_655
F22 F25 3.346(8) no . 1_655
F22 C6 3.445(6) no . 2_756
F22 C36 3.348(6) no . 1_655
F23 F4 2.970(7) no . 3_676
F23 F25 3.260(8) no . 3_676
F23 F30 3.151(13) no . 3_676
F24 F4 2.779(6) no . 3_676
F24 F21 2.799(5) no . 1_455
F24 F22 3.185(5) no . 1_455
F24 F29 3.586(11) no . 3_676
F24 F30 3.434(13) no . 3_676
F24 C60 3.450(7) no . 1_455
F25 F22 3.346(8) no . 1_455
F25 F23 3.260(8) no . 3_676
F25 F29 3.250(11) no . 3_676
F25 F30 3.597(14) no . 3_676
F25 C23 3.435(8) no . .
F25 C24 3.452(8) no . .
F26 F1 3.296(8) no . 2_656
F26 F2 3.547(8) no . 2_656
F26 C32 3.251(9) no . 3_677
F27 F1 3.190(6) no . 2_656
F27 F13 2.991(10) no . 1_455
F27 C5 3.342(6) no . 2_656
F27 C6 3.330(7) no . 2_656
F28 F11 3.190(8) no . 3_777
F28 F13 3.320(10) no . 1_455
F28 F33 2.955(14) no . 3_777
F28 F34 3.591(11) no . 3_777
F28 F35 3.373(11) no . 3_777
F29 F24 3.586(11) no . 3_676
F29 F25 3.250(11) no . 3_676
F29 F29 3.378(13) no . 3_676
F29 F30 3.112(15) no . 3_676
F30 F4 3.360(13) no . .
F30 F23 3.151(13) no . 3_676
F30 F24 3.434(13) no . 3_676
F30 F25 3.597(14) no . 3_676
F30 F29 3.112(15) no . 3_676
F30 F30 3.264(17) no . 3_676
F30 C23 3.194(14) no . .
F30 C24 3.272(14) no . .
F31 C33 2.918(10) no . 2_656
F32 F2 3.552(10) no . 3_676
F32 F3 2.997(10) no . 3_676
F32 C18 3.568(10) no . 3_676
F32 C19 3.303(10) no . 3_676
F33 F8 3.591(16) no . 3_777
F33 F28 2.955(14) no . 3_777
F33 F36 3.139(17) no . 3_777
F34 F28 3.591(11) no . 3_777
F34 C36 3.315(12) no . 1_655
F35 F8 3.130(12) no . 3_777
F35 F28 3.373(11) no . 3_777
F35 C25 3.382(12) no . 3_777
F35 C26 3.180(11) no . 3_777
F36 F11 3.263(12) no . 3_777
F36 F33 3.139(17) no . 3_777
F36 C32 3.129(11) no . 3_677
C3 F3 3.483(6) no . 4_565
C5 F27 3.342(6) no . 2_646
C6 F22 3.445(6) no . 2_746
C6 F27 3.330(7) no . 2_646
C7 C56 3.540(7) no . 2_746
C7 C57 3.467(7) no . 2_746
C8 F17 3.465(7) no . 2_746
C10 F3 3.216(6) no . 4_565
C10 C19 3.471(8) no . 4_565
C11 F3 3.262(6) no . 4_565
C11 F21 3.402(6) no . 2_746
C11 C19 3.524(8) no . 4_565
C12 F4 3.339(6) no . 4_565
C12 F6 3.450(5) no . 4_565
C12 F7 3.459(6) no . 4_565
C12 F14 3.498(6) no . 3_777
C12 F21 3.281(6) no . 2_746
C12 C20 3.396(8) no . 4_565
C13 F6 3.393(6) no . 4_565
C13 F14 3.388(6) no . 3_777
C13 F15 3.392(6) no . 3_777
C13 C20 3.432(8) no . 4_565
C14 F14 3.561(6) no . 3_777
C14 C18 3.518(7) no . 4_565
C14 C48 3.554(7) no . 3_777
C15 F2 3.509(6) no . 4_565
C15 F12 3.449(7) no . 3_777
C15 C18 3.399(8) no . 4_565
C15 C19 3.506(8) no . 4_565
C18 F32 3.568(10) no . 3_676
C18 C14 3.518(7) no . 4_564
C18 C15 3.399(8) no . 4_564
C19 F19 3.300(8) no . 3_676
C19 F32 3.303(10) no . 3_676
C19 C10 3.471(8) no . 4_564
C19 C11 3.524(8) no . 4_564
C19 C15 3.506(8) no . 4_564
C20 C12 3.396(8) no . 4_564
C20 C13 3.432(8) no . 4_564
C23 F25 3.435(8) no . .
C23 F30 3.194(14) no . .
C24 F25 3.452(8) no . .
C24 F30 3.272(14) no . .
C24 C39 3.509(8) no . .
C24 C40 3.499(7) no . .
C24 C41 3.587(7) no . .
C24 C62 3.469(8) no . .
C24 C63 3.484(8) no . .
C25 F8 3.301(7) no . .
C25 F35 3.382(12) no . 3_777
C25 C64 3.547(8) no . .
C25 C65 3.573(7) no . .
C26 F12 3.357(8) no . 3_777
C26 F35 3.180(11) no . 3_777
C29 F5 3.471(5) no . 1_455
C30 F5 3.388(5) no . 1_455
C32 F2 3.511(7) no . 4_565
C32 F26 3.251(9) no . 3_677
C32 F36 3.129(11) no . 3_677
C33 F2 3.555(6) no . 4_565
C33 F9 3.349(8) no . 1_455
C33 F17 3.091(8) no . 2_646
C33 F31 2.918(10) no . 2_646
C34 F5 3.411(6) no . 1_455
C34 F6 3.415(6) no . 1_455
C34 F15 3.465(6) no . 2_646
C34 F16 3.433(6) no . 2_646
C34 F18 3.358(5) no . 3_676
C35 F5 3.186(6) no . 1_455
C36 F22 3.348(6) no . 1_455
C36 F34 3.315(12) no . 1_455
C39 C24 3.509(8) no . .
C40 C24 3.499(7) no . .
C41 C24 3.587(7) no . .
C48 F8 3.155(6) no . 3_777
C48 F10 3.306(7) no . 3_777
C48 C14 3.554(7) no . 3_777
C49 F10 3.442(7) no . 3_777
C52 F18 3.461(6) no . 4_575
C56 F5 3.362(5) no . 3_776
C56 F7 3.350(6) no . 3_776
C56 C7 3.540(7) no . 2_756
C57 C7 3.467(7) no . 2_756
C60 F7 3.492(6) no . 3_776
C60 F24 3.450(7) no . 1_655
C62 C24 3.469(8) no . .
C63 C24 3.484(8) no . .
C64 C25 3.547(8) no . .
C65 C25 3.573(7) no . .
C67 F4 3.572(8) no . 3_676
Ir1 H26 2.9740 no . .
Ir1 H32B 3.2890 no . .
Ir1 H33A 3.2866 no . .
Ir1 H34B 3.3537 no . .
Ir1 H34C 3.4921 no . .
Ir1 H35B 3.2868 no . .
Ir1 H36A 3.4655 no . .
F1 H5 2.6171 no . .
F1 H34B 2.7237 no . .
F1 H34C 3.3083 no . .
F4 H23 2.4083 no . .
F4 H35B 3.0464 no . .
F5 H38 2.8001 no . .
F6 H40 2.4198 no . .
F7 H38 2.7285 no . .
F8 H40 3.1452 no . .
F8 H42 3.2868 no . .
F9 H40 2.5448 no . .
F10 H42 2.4706 no . .
F11 H46 2.4673 no . .
F12 H48 2.4320 no . .
F13 H46 3.1613 no . .
F13 H48 3.2983 no . .
F14 H48 2.4130 no . .
F15 H48 3.5362 no . .
F15 H50 2.9077 no . .
F16 H50 2.6718 no . .
F17 H54 3.0768 no . .
F17 H56 3.4212 no . .
F18 H56 2.4179 no . .
F19 H54 2.7516 no . .
F20 H56 3.3404 no . .
F20 H58 3.1369 no . .
F21 H56 2.4606 no . .
F22 H58 2.5162 no . .
F23 H62 2.4332 no . .
F24 H64 2.6694 no . .
F25 H64 2.7439 no . .
F26 H66 2.4946 no . .
F27 H64 2.6144 no . .
F28 H64 3.0877 no . .
F28 H66 3.3496 no . .
F29 H62 2.4477 no . .
F30 H62 3.0756 no . .
F30 H64 3.4846 no . .
F31 H54 2.6912 no . .
F32 H54 2.5533 no . .
F33 H46 3.0963 no . .
F33 H48 3.4301 no . .
F34 H46 2.5297 no . .
F35 H48 2.5763 no . .
F36 H66 2.4086 no . .
O1 H15 2.3990 no . .
O1 H26 2.9581 no . .
O1 H32B 3.0134 no . .
O1 H32C 3.5250 no . .
O1 H33A 3.5981 no . .
N1 H23 3.2406 no . .
N1 H25 3.2474 no . .
N1 H35B 3.2119 no . .
N1 H35C 3.5237 no . .
N1 H36A 3.2169 no . .
C1 H5 3.2863 no . .
C1 H9 3.5209 no . .
C1 H34B 3.2531 no . .
C1 H34C 3.5957 no . .
C2 H5 2.6933 no . .
C2 H9 2.6422 no . .
C2 H11 2.8258 no . .
C3 H9 3.1085 no . .
C3 H11 2.6986 no . .
C3 H15 2.6177 no . .
C4 H6 3.2702 no . .
C4 H8 3.2693 no . .
C4 H11 2.4825 no . .
C5 H7 3.2569 no . .
C5 H9 3.2691 no . .
C5 H11 2.7743 no . .
C6 H8 3.2329 no . .
C6 H11 3.4788 no . .
C7 H5 3.2528 no . .
C7 H9 3.2683 no . .
C8 H6 3.2349 no . .
C9 H5 3.2690 no . .
C9 H7 3.2691 no . .
C9 H11 2.9992 no . .
C10 H9 3.4546 no . .
C10 H12 3.2722 no . .
C10 H14 3.2825 no . .
C11 H13 3.2633 no . .
C11 H15 3.2795 no . .
C12 H14 3.2595 no . .
C13 H11 3.2638 no . .
C13 H15 3.2645 no . .
C14 H12 3.2587 no . .
C15 H11 3.2798 no . .
C15 H13 3.2648 no . .
C16 H5 3.5387 no . .
C16 H34B 3.2143 no . .
C16 H34C 3.0504 no . .
C16 H35B 3.3649 no . .
C17 H5 3.3212 no . .
C17 H34B 2.9341 no . .
C17 H34C 2.8638 no . .
C18 H34C 3.1015 no . .
C19 H34C 3.4753 no . .
C19 H35B 3.5093 no . .
C20 H23 2.8246 no . .
C20 H35B 2.7873 no . .
C21 H23 2.6860 no . .
C21 H34C 3.4653 no . .
C21 H35B 2.6916 no . .
C22 H24 3.2657 no . .
C22 H26 3.2087 no . .
C22 H35B 2.9930 no . .
C23 H25 3.2596 no . .
C24 H26 3.2292 no . .
C25 H23 3.2552 no . .
C26 H24 3.2350 no . .
C26 H36A 3.0583 no . .
C26 H36B 3.4958 no . .
C27 H33A 3.2802 no . .
C27 H33B 3.1936 no . .
C27 H33C 2.6957 no . .
C27 H36A 3.3144 no . .
C27 H36B 2.7193 no . .
C27 H36C 3.0845 no . .
C28 H32A 3.2500 no . .
C28 H32B 3.2150 no . .
C28 H32C 2.6724 no . .
C28 H34A 2.9911 no . .
C28 H34B 2.7541 no . .
C28 H34C 3.3623 no . .
C29 H33A 2.8713 no . .
C29 H33B 2.8754 no . .
C29 H33C 3.3883 no . .
C29 H35A 2.8893 no . .
C29 H35B 2.8963 no . .
C29 H35C 3.3998 no . .
C30 H34A 3.1198 no . .
C30 H34B 3.3264 no . .
C30 H34C 2.7200 no . .
C30 H36A 2.7544 no . .
C30 H36B 3.3744 no . .
C30 H36C 3.0172 no . .
C31 H26 3.4426 no . .
C31 H32A 2.8674 no . .
C31 H32B 2.8664 no . .
C31 H32C 3.3734 no . .
C31 H35A 3.1970 no . .
C31 H35B 3.2654 no . .
C31 H35C 2.6745 no . .
C32 H33C 2.7614 no . .
C32 H36B 2.8513 no . .
C33 H32C 2.7514 no . .
C33 H34A 3.3869 no . .
C33 H34B 2.9403 no . .
C34 H33A 3.1328 no . .
C34 H33B 3.1712 no . .
C34 H35A 3.2184 no . .
C34 H35B 3.2099 no . .
C35 H34C 2.8760 no . .
C35 H36A 2.9065 no . .
C35 H36C 3.3999 no . .
C36 H26 3.2247 no . .
C36 H32A 3.1664 no . .
C36 H32B 3.2003 no . .
C36 H35C 2.7279 no . .
C37 H46 2.7323 no . .
C37 H58 2.8242 no . .
C37 H62 3.2222 no . .
C38 H40 3.2859 no . .
C38 H42 3.2419 no . .
C38 H58 2.8099 no . .
C38 H62 3.2191 no . .
C40 H38 3.2707 no . .
C40 H42 3.2698 no . .
C42 H38 3.2433 no . .
C42 H40 3.2837 no . .
C42 H46 2.7482 no . .
C43 H38 2.5957 no . .
C43 H40 2.6894 no . .
C44 H40 2.6612 no . .
C44 H42 2.6293 no . .
C45 H42 2.8559 no . .
C45 H54 3.5784 no . .
C45 H58 3.3093 no . .
C45 H66 2.7693 no . .
C46 H42 2.8365 no . .
C46 H48 3.2732 no . .
C46 H50 3.2389 no . .
C46 H58 3.3521 no . .
C48 H46 3.2611 no . .
C48 H50 3.2635 no . .
C50 H46 3.2391 no . .
C50 H48 3.2776 no . .
C50 H54 3.5387 no . .
C50 H66 2.7370 no . .
C51 H46 2.6174 no . .
C51 H48 2.6498 no . .
C52 H48 2.6752 no . .
C52 H50 2.6190 no . .
C53 H38 2.7005 no . .
C53 H46 3.5772 no . .
C53 H50 3.2785 no . .
C53 H62 2.8136 no . .
C54 H50 3.3254 no . .
C54 H56 3.2835 no . .
C54 H58 3.2318 no . .
C54 H62 2.8463 no . .
C56 H54 3.2669 no . .
C56 H58 3.2602 no . .
C58 H38 2.6819 no . .
C58 H46 3.5464 no . .
C58 H54 3.2354 no . .
C58 H56 3.2733 no . .
C59 H54 2.6358 no . .
C59 H56 2.6651 no . .
C60 H56 2.6583 no . .
C60 H58 2.6307 no . .
C61 H38 3.5692 no . .
C61 H42 3.3159 no . .
C61 H50 2.8494 no . .
C61 H54 2.7395 no . .
C62 H38 3.4863 no . .
C62 H54 2.7516 no . .
C62 H64 3.2774 no . .
C62 H66 3.2438 no . .
C64 H62 3.2640 no . .
C64 H66 3.2693 no . .
C66 H42 3.4244 no . .
C66 H50 2.8345 no . .
C66 H62 3.2435 no . .
C66 H64 3.2819 no . .
C67 H62 2.6494 no . .
C67 H64 2.6364 no . .
C68 H64 2.6611 no . .
C68 H66 2.6404 no . .
B1 H38 2.7973 no . .
B1 H42 2.7872 no . .
B1 H46 2.8007 no . .
B1 H50 2.7581 no . .
B1 H54 2.8006 no . .
B1 H58 2.7715 no . .
B1 H62 2.7479 no . .
B1 H66 2.8354 no . .
H5 H6 2.3426 no . .
H5 H11 3.0486 no . .
H6 H7 2.3057 no . .
H7 H8 2.3313 no . .
H8 H9 2.3447 no . .
H9 H11 3.3868 no . .
H11 H12 2.3383 no . .
H12 H13 2.3329 no . .
H13 H14 2.3283 no . .
H14 H15 2.3480 no . .
H15 H32B 3.5527 no . .
H23 H24 2.3361 no . .
H24 H25 2.3485 no . .
H25 H26 2.3200 no . .
H26 H32B 3.4960 no . .
H26 H36A 2.9303 no . .
H26 H36B 2.9220 no . .
H32A H33C 3.4125 no . .
H32A H36B 2.7756 no . .
H32A H36C 3.3356 no . .
H32B H33C 3.3923 no . .
H32B H36B 2.6200 no . .
H32C H33A 3.4378 no . .
H32C H33B 3.3471 no . .
H32C H33C 2.0770 no . .
H33A H34A 3.4819 no . .
H33A H34B 2.6055 no . .
H33B H34A 3.0832 no . .
H33B H34B 2.9980 no . .
H34A H35A 3.3872 no . .
H34C H35A 2.8388 no . .
H34C H35B 2.6180 no . .
H35B H36A 3.4681 no . .
H35C H36A 2.2597 no . .
H35C H36C 2.8989 no . .
H38 H58 2.5031 no . .
H38 H62 2.9080 no . .
H42 H46 2.5558 no . .
H42 H66 3.1173 no . .
H46 H58 3.0075 no . .
H50 H54 2.9881 no . .
H50 H66 2.5444 no . .
H54 H62 2.6008 no . .
F2 H15 3.3306 no . 4_564
F2 H32B 3.5135 no . 4_564
F2 H32C 2.6970 no . 4_564
F2 H33C 2.7094 no . 4_564
F3 H11 3.4212 no . 4_564
F3 H33A 3.3308 no . 4_564
F4 H12 3.2494 no . 4_564
F5 H34A 2.8898 no . 1_655
F5 H34C 3.4289 no . 1_655
F5 H35A 2.3340 no . 1_655
F5 H56 3.0054 no . 3_776
F6 H12 2.9607 no . 4_564
F6 H13 2.8383 no . 4_564
F6 H34A 2.5005 no . 1_655
F6 H56 3.3514 no . 3_776
F7 H12 2.5625 no . 4_564
F7 H23 2.9262 no . .
F7 H24 3.2472 no . .
F7 H56 2.7046 no . 3_776
F8 H9 3.1681 no . .
F8 H25 3.1705 no . .
F8 H48 2.7152 no . 3_777
F9 H32A 3.4643 no . 1_655
F9 H32C 3.1654 no . 1_655
F9 H33B 2.9598 no . 1_655
F9 H33C 2.9797 no . 1_655
F10 H32A 3.2662 no . 1_655
F10 H48 3.4746 no . 3_777
F11 H32A 2.8590 no . 1_655
F11 H32B 3.4911 no . 1_655
F11 H36B 3.0343 no . 1_655
F11 H36C 3.5817 no . 1_655
F12 H15 2.7435 no . 3_777
F12 H25 3.4828 no . 3_777
F12 H26 2.6365 no . 3_777
F13 H6 3.1944 no . 2_756
F13 H15 3.1579 no . 3_777
F13 H36B 3.2743 no . 1_655
F15 H8 3.2438 no . 2_756
F15 H13 3.1236 no . 3_777
F15 H34A 2.7088 no . 2_656
F15 H34B 3.3640 no . 2_656
F16 H34A 3.1019 no . 2_656
F16 H34B 3.1041 no . 2_656
F16 H34C 3.5492 no . 2_656
F17 H8 2.7889 no . 2_756
F17 H33A 3.2320 no . 2_656
F17 H33B 2.6726 no . 2_656
F17 H33C 2.8750 no . 2_656
F18 H34A 2.8207 no . 3_676
F18 H34C 3.0035 no . 3_676
F19 H34C 2.7739 no . 3_676
F19 H35A 3.2111 no . 3_676
F19 H35B 3.3339 no . 3_676
F20 H35A 3.3580 no . 1_655
F20 H35C 3.0485 no . 1_655
F21 H11 2.8438 no . 2_756
F21 H12 2.5932 no . 2_756
F22 H6 2.9405 no . 2_756
F22 H35C 2.9179 no . 1_655
F22 H36A 2.8815 no . 1_655
F22 H36C 2.9092 no . 1_655
F22 H64 2.8700 no . 1_655
F25 H35C 3.1110 no . .
F26 H32A 3.1605 no . 3_677
F26 H32B 3.0449 no . 3_677
F26 H32C 2.9972 no . 3_677
F27 H5 2.7872 no . 2_656
F27 H6 2.7544 no . 2_656
F28 H25 3.0505 no . .
F28 H26 3.2301 no . .
F28 H36A 3.5785 no . .
F28 H36B 3.2906 no . .
F30 H23 3.1599 no . .
F30 H24 3.2828 no . .
F31 H8 3.2204 no . 2_756
F31 H33A 2.8916 no . 2_656
F31 H33B 2.6574 no . 2_656
F31 H33C 2.7116 no . 2_656
F32 H33A 3.4733 no . 2_656
F32 H33C 3.3926 no . 2_656
F32 H34C 3.1892 no . 3_676
F33 H25 3.0367 no . 3_777
F33 H26 3.5002 no . 3_777
F33 H32A 3.5901 no . 1_655
F34 H32A 3.1943 no . 1_655
F34 H36B 2.5875 no . 1_655
F34 H36C 3.1770 no . 1_655
F35 H15 3.3232 no . 3_777
F35 H25 2.9735 no . 3_777
F35 H26 2.5494 no . 3_777
F36 H32A 2.8751 no . 3_677
F36 H32B 2.9302 no . 3_677
F36 H32C 3.0499 no . 3_677
C4 H14 3.4339 no . 4_564
C5 H14 3.0849 no . 4_564
C6 H14 2.7553 no . 4_564
C7 H14 2.8201 no . 4_564
C8 H13 3.3060 no . 4_564
C8 H14 3.1862 no . 4_564
C9 H13 3.3811 no . 4_564
C9 H14 3.4837 no . 4_564
C10 H48 3.5424 no . 3_777
C12 H23 3.2701 no . 4_565
C12 H56 3.3553 no . 2_746
C13 H23 3.3755 no . 4_565
C14 H48 3.0818 no . 3_777
C15 H48 2.8789 no . 3_777
C17 H14 3.5568 no . 4_564
C18 H15 3.5375 no . 4_564
C21 H13 3.5528 no . 4_564
C23 H13 3.5011 no . 4_564
C28 H40 3.4936 no . 1_455
C33 H40 3.5019 no . 1_455
C36 H46 3.4669 no . 1_455
C36 H58 3.4410 no . 1_455
C37 H24 2.9130 no . .
C38 H24 2.7420 no . .
C39 H24 2.8093 no . .
C40 H24 3.0622 no . .
C40 H33B 3.5002 no . 1_655
C41 H24 3.1928 no . .
C41 H25 3.5372 no . .
C41 H32A 3.5603 no . 1_655
C42 H24 3.1081 no . .
C42 H25 3.2938 no . .
C43 H12 3.3489 no . 4_564
C43 H24 3.5567 no . .
C43 H34A 3.1827 no . 1_655
C43 H35A 3.5509 no . 1_655
C43 H56 3.2524 no . 3_776
C44 H32A 3.5944 no . 1_655
C44 H48 3.5950 no . 3_777
C45 H7 3.1592 no . 2_756
C46 H7 3.4053 no . 2_756
C46 H36C 3.4952 no . 1_655
C47 H7 3.5866 no . 2_756
C48 H7 3.5217 no . 2_756
C48 H14 3.4412 no . 3_777
C48 H15 3.5297 no . 3_777
C49 H7 3.2422 no . 2_756
C50 H7 3.0317 no . 2_756
C51 H15 3.5750 no . 3_777
C52 H34A 3.4564 no . 2_656
C53 H7 3.1146 no . 2_756
C54 H7 3.2721 no . 2_756
C55 H7 3.4342 no . 2_756
C56 H7 3.4246 no . 2_756
C57 H7 3.2331 no . 2_756
C58 H7 3.0686 no . 2_756
C58 H36C 3.4261 no . 1_655
C59 H34C 3.5446 no . 3_676
C60 H35C 3.5824 no . 1_655
C61 H24 3.2216 no . .
C61 H25 3.3837 no . .
C62 H24 2.8806 no . .
C63 H24 3.2458 no . .
C64 H25 3.3170 no . .
C65 H25 2.9924 no . .
C66 H25 3.0105 no . .
C68 H25 3.5388 no . .
H5 F27 2.7872 no . 2_646
H5 H14 3.5809 no . 4_564
H5 H64 3.2522 no . 2_646
H6 F13 3.1944 no . 2_746
H6 F22 2.9405 no . 2_746
H6 F27 2.7544 no . 2_646
H6 H14 3.0932 no . 4_564
H6 H64 3.3289 no . 2_646
H7 C45 3.1592 no . 2_746
H7 C46 3.4053 no . 2_746
H7 C47 3.5866 no . 2_746
H7 C48 3.5217 no . 2_746
H7 C49 3.2422 no . 2_746
H7 C50 3.0317 no . 2_746
H7 C53 3.1146 no . 2_746
H7 C54 3.2721 no . 2_746
H7 C55 3.4342 no . 2_746
H7 C56 3.4246 no . 2_746
H7 C57 3.2331 no . 2_746
H7 C58 3.0686 no . 2_746
H7 H14 3.1949 no . 4_564
H7 H50 3.3704 no . 2_746
H7 H58 3.4832 no . 2_746
H8 F15 3.2438 no . 2_746
H8 F17 2.7889 no . 2_746
H8 F31 3.2204 no . 2_746
H8 H13 3.3945 no . 4_564
H8 H33B 3.3523 no . 1_655
H8 H40 3.5092 no . .
H9 F8 3.1681 no . .
H9 H13 3.5270 no . 4_564
H11 F3 3.4212 no . 4_565
H11 F21 2.8438 no . 2_746
H11 H56 3.4574 no . 2_746
H12 F4 3.2494 no . 4_565
H12 F6 2.9607 no . 4_565
H12 F7 2.5625 no . 4_565
H12 F21 2.5932 no . 2_746
H12 C43 3.3489 no . 4_565
H12 H23 2.8233 no . 4_565
H12 H56 2.7213 no . 2_746
H13 F6 2.8383 no . 4_565
H13 F15 3.1236 no . 3_777
H13 C8 3.3060 no . 4_565
H13 C9 3.3811 no . 4_565
H13 C21 3.5528 no . 4_565
H13 C23 3.5011 no . 4_565
H13 H8 3.3945 no . 4_565
H13 H9 3.5270 no . 4_565
H13 H23 3.0313 no . 4_565
H14 C4 3.4339 no . 4_565
H14 C5 3.0849 no . 4_565
H14 C6 2.7553 no . 4_565
H14 C7 2.8201 no . 4_565
H14 C8 3.1862 no . 4_565
H14 C9 3.4837 no . 4_565
H14 C17 3.5568 no . 4_565
H14 C48 3.4412 no . 3_777
H14 H5 3.5809 no . 4_565
H14 H6 3.0932 no . 4_565
H14 H7 3.1949 no . 4_565
H14 H48 3.1976 no . 3_777
H15 F2 3.3306 no . 4_565
H15 F12 2.7435 no . 3_777
H15 F13 3.1579 no . 3_777
H15 F35 3.3232 no . 3_777
H15 C18 3.5375 no . 4_565
H15 C48 3.5297 no . 3_777
H15 C51 3.5750 no . 3_777
H15 H48 2.8556 no . 3_777
H23 F7 2.9262 no . .
H23 F30 3.1599 no . .
H23 C12 3.2701 no . 4_564
H23 C13 3.3755 no . 4_564
H23 H12 2.8233 no . 4_564
H23 H13 3.0313 no . 4_564
H24 F7 3.2472 no . .
H24 F30 3.2828 no . .
H24 C37 2.9130 no . .
H24 C38 2.7420 no . .
H24 C39 2.8093 no . .
H24 C40 3.0622 no . .
H24 C41 3.1928 no . .
H24 C42 3.1081 no . .
H24 C43 3.5567 no . .
H24 C61 3.2216 no . .
H24 C62 2.8806 no . .
H24 C63 3.2458 no . .
H24 H38 3.1979 no . .
H24 H62 2.9865 no . .
H25 F8 3.1705 no . .
H25 F12 3.4828 no . 3_777
H25 F28 3.0505 no . .
H25 F33 3.0367 no . 3_777
H25 F35 2.9735 no . 3_777
H25 C41 3.5372 no . .
H25 C42 3.2938 no . .
H25 C61 3.3837 no . .
H25 C64 3.3170 no . .
H25 C65 2.9924 no . .
H25 C66 3.0105 no . .
H25 C68 3.5388 no . .
H25 H42 3.2985 no . .
H25 H66 3.3332 no . .
H26 F12 2.6365 no . 3_777
H26 F28 3.2301 no . .
H26 F33 3.5002 no . 3_777
H26 F35 2.5494 no . 3_777
H32A F9 3.4643 no . 1_455
H32A F10 3.2662 no . 1_455
H32A F11 2.8590 no . 1_455
H32A F26 3.1605 no . 3_677
H32A F33 3.5901 no . 1_455
H32A F34 3.1943 no . 1_455
H32A F36 2.8751 no . 3_677
H32A C41 3.5603 no . 1_455
H32A C44 3.5944 no . 1_455
H32A H46 3.4033 no . 1_455
H32B F2 3.5135 no . 4_565
H32B F11 3.4911 no . 1_455
H32B F26 3.0449 no . 3_677
H32B F36 2.9302 no . 3_677
H32C F2 2.6970 no . 4_565
H32C F9 3.1654 no . 1_455
H32C F26 2.9972 no . 3_677
H32C F36 3.0499 no . 3_677
H33A F3 3.3308 no . 4_565
H33A F17 3.2320 no . 2_646
H33A F31 2.8916 no . 2_646
H33A F32 3.4733 no . 2_646
H33B F9 2.9598 no . 1_455
H33B F17 2.6726 no . 2_646
H33B F31 2.6574 no . 2_646
H33B C40 3.5002 no . 1_455
H33B H8 3.3523 no . 1_455
H33B H40 2.7954 no . 1_455
H33C F2 2.7094 no . 4_565
H33C F9 2.9797 no . 1_455
H33C F17 2.8750 no . 2_646
H33C F31 2.7116 no . 2_646
H33C F32 3.3926 no . 2_646
H34A F5 2.8898 no . 1_455
H34A F6 2.5005 no . 1_455
H34A F15 2.7088 no . 2_646
H34A F16 3.1019 no . 2_646
H34A F18 2.8207 no . 3_676
H34A C43 3.1827 no . 1_455
H34A C52 3.4564 no . 2_646
H34A H40 3.5460 no . 1_455
H34B F15 3.3640 no . 2_646
H34B F16 3.1041 no . 2_646
H34C F5 3.4289 no . 1_455
H34C F16 3.5492 no . 2_646
H34C F18 3.0035 no . 3_676
H34C F19 2.7739 no . 3_676
H34C F32 3.1892 no . 3_676
H34C C59 3.5446 no . 3_676
H35A F5 2.3340 no . 1_455
H35A F19 3.2111 no . 3_676
H35A F20 3.3580 no . 1_455
H35A C43 3.5509 no . 1_455
H35B F19 3.3339 no . 3_676
H35C F20 3.0485 no . 1_455
H35C F22 2.9179 no . 1_455
H35C F25 3.1110 no . .
H35C C60 3.5824 no . 1_455
H36A F22 2.8815 no . 1_455
H36A F28 3.5785 no . .
H36A H64 3.1412 no . .
H36B F11 3.0343 no . 1_455
H36B F13 3.2743 no . 1_455
H36B F28 3.2906 no . .
H36B F34 2.5875 no . 1_455
H36B H46 3.3991 no . 1_455
H36C F11 3.5817 no . 1_455
H36C F22 2.9092 no . 1_455
H36C F34 3.1770 no . 1_455
H36C C46 3.4952 no . 1_455
H36C C58 3.4261 no . 1_455
H36C H46 2.7213 no . 1_455
H36C H58 2.5189 no . 1_455
H38 H24 3.1979 no . .
H40 C28 3.4936 no . 1_655
H40 C33 3.5019 no . 1_655
H40 H8 3.5092 no . .
H40 H33B 2.7954 no . 1_655
H40 H34A 3.5460 no . 1_655
H42 H25 3.2985 no . .
H46 C36 3.4669 no . 1_655
H46 H32A 3.4033 no . 1_655
H46 H36B 3.3991 no . 1_655
H46 H36C 2.7213 no . 1_655
H48 F8 2.7152 no . 3_777
H48 F10 3.4746 no . 3_777
H48 C10 3.5424 no . 3_777
H48 C14 3.0818 no . 3_777
H48 C15 2.8789 no . 3_777
H48 C44 3.5950 no . 3_777
H48 H14 3.1976 no . 3_777
H48 H15 2.8556 no . 3_777
H50 H7 3.3704 no . 2_756
H56 F5 3.0054 no . 3_776
H56 F6 3.3514 no . 3_776
H56 F7 2.7046 no . 3_776
H56 C12 3.3553 no . 2_756
H56 C43 3.2524 no . 3_776
H56 H11 3.4574 no . 2_756
H56 H12 2.7213 no . 2_756
H58 C36 3.4410 no . 1_655
H58 H7 3.4832 no . 2_756
H58 H36C 2.5189 no . 1_655
H62 H24 2.9865 no . .
H64 F22 2.8700 no . 1_455
H64 H5 3.2522 no . 2_656
H64 H6 3.3289 no . 2_656
H64 H36A 3.1412 no . .
H66 H25 3.3332 no . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        8
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2/hexane'
