# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_p-1
_database_code_depnum_ccdc_archive 'CCDC 2132294'
loop_
_audit_author_name
_audit_author_address
'Bihai Tong'
;Anhui University of Technology
China
;
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H51 F18 Ir N6 O0'
_chemical_formula_weight         1822.62

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

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.821(6)
_cell_length_b                   16.604(7)
_cell_length_c                   16.741(7)
_cell_angle_alpha                73.051(5)
_cell_angle_beta                 79.335(5)
_cell_angle_gamma                78.608(5)
_cell_volume                     4086(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6423
_cell_measurement_theta_min      2.2792
_cell_measurement_theta_max      23.8635

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_F_000             1816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.727
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20932
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.279
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             14062
_reflns_number_gt                11161
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14062
_refine_ls_number_parameters     1090
_refine_ls_number_restraints     1234
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1458
_refine_ls_wR_factor_gt          0.1296
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.58374(2) 0.62279(2) 0.61989(2) 0.03392(10) Uani 1 1 d . U . . .
F1 F 0.8073(4) 0.6016(4) 0.2255(3) 0.116(2) Uani 1 1 d . U . . .
F2 F 0.7266(3) 0.5078(4) 0.2449(3) 0.0931(16) Uani 1 1 d . U . . .
F3 F 0.8455(3) 0.4739(4) 0.2943(3) 0.0949(16) Uani 1 1 d . U . . .
F4 F 0.7481(9) 0.9059(7) 0.7858(6) 0.262(6) Uani 1 1 d D U . . .
F5 F 0.6442(6) 0.9834(10) 0.8320(5) 0.286(7) Uani 1 1 d D U . . .
F6 F 0.7472(8) 1.0305(8) 0.7623(8) 0.260(5) Uani 1 1 d D U . . .
F7 F 0.5067(5) 0.2012(4) 0.8053(5) 0.141(3) Uani 1 1 d . U . . .
F8 F 0.6368(4) 0.1893(3) 0.8151(5) 0.146(3) Uani 1 1 d . U . . .
F9 F 0.5461(6) 0.2317(3) 0.9037(3) 0.142(3) Uani 1 1 d . U . . .
F10 F 0.9857(6) 0.8892(7) 0.5323(7) 0.232(5) Uani 1 1 d . U . . .
F11 F 0.9307(13) 0.9471(7) 0.6250(8) 0.329(8) Uani 1 1 d . U . . .
F12 F 0.8539(5) 0.9114(5) 0.5564(6) 0.176(3) Uani 1 1 d . U . . .
F13 F 0.1920(5) 0.8685(5) 0.5390(6) 0.192(4) Uani 1 1 d . U . . .
F14 F 0.1486(4) 0.7541(5) 0.5529(5) 0.157(3) Uani 1 1 d . U . . .
F15 F 0.2051(4) 0.8182(5) 0.4384(4) 0.128(2) Uani 1 1 d . U . . .
F16 F 0.7149(7) 0.8108(7) 0.9876(8) 0.209(4) Uani 1 1 d . U . . .
F17 F 0.7920(7) 0.6970(8) 1.0391(8) 0.252(6) Uani 1 1 d . U . . .
F18 F 0.7884(6) 0.7389(8) 0.9112(7) 0.203(4) Uani 1 1 d . U . . .
N1 N 0.6235(3) 0.7390(3) 0.5454(3) 0.0361(10) Uani 1 1 d . U . . .
N2 N 0.6108(3) 0.8046(3) 0.5791(3) 0.0438(12) Uani 1 1 d . U . . .
N3 N 0.5138(3) 0.6621(3) 0.7260(3) 0.0376(10) Uani 1 1 d . U . . .
N4 N 0.5534(3) 0.6510(3) 0.7934(3) 0.0444(12) Uani 1 1 d . U . . .
N5 N 0.7005(3) 0.5785(3) 0.6725(3) 0.0370(10) Uani 1 1 d . U . . .
N6 N 0.7553(3) 0.6310(3) 0.6695(3) 0.0453(12) Uani 1 1 d . U . . .
C1 C 0.6758(3) 0.6555(4) 0.4470(3) 0.0336(12) Uani 1 1 d . U . . .
C2 C 0.6419(3) 0.5903(3) 0.5136(3) 0.0330(11) Uani 1 1 d . U . . .
C3 C 0.6546(4) 0.5094(4) 0.4990(4) 0.0443(14) Uani 1 1 d . U . . .
H3 H 0.6331 0.4651 0.5414 0.053 Uiso 1 1 calc R U . . .
C4 C 0.6975(4) 0.4928(4) 0.4246(4) 0.0431(14) Uani 1 1 d . U . . .
H4 H 0.7026 0.4388 0.4166 0.052 Uiso 1 1 calc R U . . .
C5 C 0.7218(4) 0.6370(4) 0.3734(3) 0.0403(13) Uani 1 1 d . U . . .
H5 H 0.7457 0.6798 0.3309 0.048 Uiso 1 1 calc DR U . . .
C6 C 0.7326(4) 0.5562(4) 0.3627(4) 0.0423(14) Uani 1 1 d . U . . .
C7 C 0.7786(5) 0.5361(5) 0.2825(4) 0.0590(17) Uani 1 1 d . U . . .
C8 C 0.6621(4) 0.7407(4) 0.4645(3) 0.0381(12) Uani 1 1 d . U . . .
C9 C 0.6854(4) 0.8180(4) 0.4130(4) 0.0455(14) Uani 1 1 d . U . . .
C10 C 0.6784(4) 0.8854(4) 0.4489(4) 0.0493(15) Uani 1 1 d . U . . .
C11 C 0.6410(4) 0.8764(4) 0.5331(4) 0.0457(14) Uani 1 1 d . U . . .
C12 C 0.7187(5) 0.8445(4) 0.3175(4) 0.0563(16) Uani 1 1 d . U . . .
H12 H 0.7198 0.7999 0.2897 0.068 Uiso 1 1 calc DR U . . .
C13 C 0.8084(5) 0.8673(4) 0.3124(4) 0.0560(16) Uani 1 1 d . U . . .
C14 C 0.8854(6) 0.8334(5) 0.2728(5) 0.075(2) Uani 1 1 d . U . . .
H14 H 0.8862 0.7906 0.2471 0.089 Uiso 1 1 calc R U . . .
C15 C 0.9624(6) 0.8633(6) 0.2711(6) 0.081(2) Uani 1 1 d . U . . .
H15 H 1.0145 0.8418 0.2431 0.097 Uiso 1 1 calc R U . . .
C16 C 0.9601(5) 0.9263(7) 0.3122(6) 0.085(2) Uani 1 1 d . U . . .
H16 H 1.0112 0.9458 0.3124 0.102 Uiso 1 1 calc R U . . .
C17 C 0.8824(5) 0.9597(5) 0.3526(5) 0.0682(19) Uani 1 1 d . U . . .
H17 H 0.8817 1.0009 0.3804 0.082 Uiso 1 1 calc R U . . .
C18 C 0.8054(4) 0.9316(4) 0.3517(4) 0.0533(15) Uani 1 1 d . U . . .
C19 C 0.7140(4) 0.9629(4) 0.3892(4) 0.0545(15) Uani 1 1 d . U . . .
H19 H 0.7126 1.0079 0.4167 0.065 Uiso 1 1 calc R U . . .
C20 C 0.6586(5) 0.9904(5) 0.3199(5) 0.0616(17) Uani 1 1 d . U . . .
C21 C 0.6599(5) 0.9274(5) 0.2805(5) 0.0636(18) Uani 1 1 d . U . . .
C22 C 0.6133(6) 0.9400(6) 0.2137(5) 0.086(3) Uani 1 1 d . U . . .
H22 H 0.6156 0.8971 0.1876 0.103 Uiso 1 1 calc R U . . .
C23 C 0.5629(7) 1.0197(8) 0.1875(8) 0.116(4) Uani 1 1 d . U . . .
H23 H 0.5306 1.0299 0.1435 0.140 Uiso 1 1 calc R U . . .
C24 C 0.5603(7) 1.0810(7) 0.2240(8) 0.114(4) Uani 1 1 d . U . . .
H24 H 0.5270 1.1335 0.2040 0.137 Uiso 1 1 calc R U . . .
C25 C 0.6066(5) 1.0696(5) 0.2930(6) 0.087(3) Uani 1 1 d . U . . .
H25 H 0.6026 1.1129 0.3191 0.104 Uiso 1 1 calc R U . . .
C26 C 0.6282(4) 0.9447(4) 0.5759(4) 0.0492(15) Uani 1 1 d . U . . .
C27 C 0.5848(4) 1.0255(4) 0.5434(5) 0.0566(17) Uani 1 1 d . U . . .
H27 H 0.5634 1.0382 0.4923 0.068 Uiso 1 1 calc R U . . .
C28 C 0.5731(5) 1.0870(5) 0.5856(6) 0.075(2) Uani 1 1 d . U . . .
H28 H 0.5405 1.1397 0.5648 0.090 Uiso 1 1 calc R U . . .
C29 C 0.6086(7) 1.0719(5) 0.6580(6) 0.089(3) Uani 1 1 d . U . . .
H29 H 0.6019 1.1149 0.6850 0.106 Uiso 1 1 calc R U . . .
C30 C 0.6547(7) 0.9925(6) 0.6912(6) 0.086(2) Uani 1 1 d . U . . .
C31 C 0.6618(5) 0.9281(5) 0.6510(5) 0.0654(19) Uani 1 1 d . U . . .
H31 H 0.6892 0.8736 0.6748 0.079 Uiso 1 1 calc R U . . .
C32 C 0.6956(8) 0.9763(7) 0.7652(7) 0.149(5) Uani 1 1 d D U . . .
C33 C 0.4634(4) 0.6654(4) 0.5830(4) 0.0390(12) Uani 1 1 d . U . . .
C34 C 0.4400(4) 0.6739(4) 0.5041(4) 0.0421(14) Uani 1 1 d . U . . .
H34 H 0.4795 0.6512 0.4648 0.051 Uiso 1 1 calc R U . . .
C35 C 0.3589(4) 0.7154(4) 0.4834(4) 0.0473(15) Uani 1 1 d . U . . .
H35 H 0.3448 0.7204 0.4304 0.057 Uiso 1 1 calc R U . . .
C36 C 0.2991(4) 0.7491(4) 0.5401(4) 0.0498(15) Uani 1 1 d . U . . .
C37 C 0.3201(4) 0.7401(4) 0.6200(4) 0.0500(16) Uani 1 1 d . U . . .
H37 H 0.2805 0.7642 0.6582 0.060 Uiso 1 1 calc R U . . .
C38 C 0.3998(4) 0.6952(4) 0.6427(3) 0.0376(12) Uani 1 1 d . U . . .
C39 C 0.2135(6) 0.7989(6) 0.5181(6) 0.075(2) Uani 1 1 d . U . . .
C40 C 0.4247(4) 0.6836(4) 0.7265(3) 0.0398(13) Uani 1 1 d . U . . .
C41 C 0.3731(4) 0.6890(4) 0.8031(4) 0.0465(15) Uani 1 1 d . U . . .
C42 C 0.4138(4) 0.6827(4) 0.8714(4) 0.0481(15) Uani 1 1 d . U . . .
C43 C 0.5043(4) 0.6634(4) 0.8652(4) 0.0441(14) Uani 1 1 d . U . . .
C44 C 0.2729(4) 0.7010(5) 0.8244(4) 0.0564(16) Uani 1 1 d . U . . .
H44 H 0.2433 0.7024 0.7774 0.068 Uiso 1 1 calc R U . . .
C45 C 0.2523(5) 0.6293(5) 0.9032(4) 0.0593(17) Uani 1 1 d . U . . .
C46 C 0.1947(5) 0.5736(6) 0.9120(5) 0.075(2) Uani 1 1 d . U . . .
H46 H 0.1654 0.5762 0.8678 0.090 Uiso 1 1 calc R U . . .
C47 C 0.1819(6) 0.5131(6) 0.9897(6) 0.085(2) Uani 1 1 d . U . . .
H47 H 0.1438 0.4748 0.9963 0.102 Uiso 1 1 calc R U . . .
C48 C 0.2226(7) 0.5082(6) 1.0545(6) 0.090(3) Uani 1 1 d . U . . .
H48 H 0.2124 0.4672 1.1051 0.108 Uiso 1 1 calc R U . . .
C49 C 0.2799(6) 0.5643(5) 1.0464(4) 0.073(2) Uani 1 1 d . U . . .
H49 H 0.3088 0.5608 1.0912 0.088 Uiso 1 1 calc R U . . .
C50 C 0.2938(5) 0.6262(4) 0.9700(4) 0.0583(17) Uani 1 1 d . U . . .
C51 C 0.3509(5) 0.6953(5) 0.9499(4) 0.0569(16) Uani 1 1 d . U . . .
H51 H 0.3805 0.6932 0.9971 0.068 Uiso 1 1 calc R U . . .
C52 C 0.2488(5) 0.7839(5) 0.8529(4) 0.0613(18) Uani 1 1 d . U . . .
C53 C 0.1930(5) 0.8558(5) 0.8210(5) 0.072(2) Uani 1 1 d . U . . .
H53 H 0.1646 0.8584 0.7762 0.086 Uiso 1 1 calc R U . . .
C54 C 0.1787(6) 0.9247(5) 0.8554(6) 0.087(3) Uani 1 1 d . U . . .
H54 H 0.1402 0.9731 0.8339 0.104 Uiso 1 1 calc R U . . .
C55 C 0.2211(6) 0.9220(5) 0.9212(6) 0.084(2) Uani 1 1 d . U . . .
H55 H 0.2118 0.9684 0.9439 0.101 Uiso 1 1 calc R U . . .
C56 C 0.2781(6) 0.8492(5) 0.9534(5) 0.075(2) Uani 1 1 d . U . . .
H56 H 0.3068 0.8469 0.9979 0.090 Uiso 1 1 calc R U . . .
C57 C 0.2921(5) 0.7806(4) 0.9198(4) 0.0560(17) Uani 1 1 d . U . . .
C58 C 0.5537(5) 0.6520(4) 0.9355(4) 0.0527(16) Uani 1 1 d . U . . .
C59 C 0.5325(5) 0.5932(4) 1.0134(4) 0.0590(17) Uani 1 1 d . U . . .
H59 H 0.4863 0.5635 1.0208 0.071 Uiso 1 1 calc R U . . .
C60 C 0.5800(6) 0.5795(6) 1.0785(5) 0.077(2) Uani 1 1 d . U . . .
H60 H 0.5672 0.5388 1.1287 0.092 Uiso 1 1 calc R U . . .
C61 C 0.6445(7) 0.6243(6) 1.0702(5) 0.086(2) Uani 1 1 d . U . . .
H61 H 0.6738 0.6171 1.1156 0.103 Uiso 1 1 calc R U . . .
C62 C 0.6671(6) 0.6808(6) 0.9943(6) 0.078(2) Uani 1 1 d . U . . .
C63 C 0.6223(5) 0.6943(5) 0.9262(5) 0.0638(18) Uani 1 1 d . U . . .
H63 H 0.6389 0.7318 0.8748 0.077 Uiso 1 1 calc R U . . .
C64 C 0.7368(9) 0.7325(10) 0.9850(10) 0.127(3) Uani 1 1 d . U . . .
C65 C 0.8825(4) 0.6634(5) 0.7039(5) 0.0606(17) Uani 1 1 d . U . . .
C66 C 0.9325(5) 0.6457(6) 0.7699(6) 0.080(2) Uani 1 1 d . U . . .
H66 H 0.9356 0.5923 0.8086 0.096 Uiso 1 1 calc R U . . .
C67 C 0.9791(7) 0.7077(7) 0.7793(8) 0.105(3) Uani 1 1 d . U . . .
H67 H 1.0120 0.6955 0.8232 0.126 Uiso 1 1 calc R U . . .
C68 C 0.9731(7) 0.7847(8) 0.7218(8) 0.105(3) Uani 1 1 d . U . . .
H68 H 1.0026 0.8259 0.7267 0.127 Uiso 1 1 calc R U . . .
C69 C 0.9254(6) 0.8037(6) 0.6571(7) 0.085(2) Uani 1 1 d . U . . .
C70 C 0.8774(5) 0.7419(5) 0.6473(6) 0.0698(19) Uani 1 1 d . U . . .
H70 H 0.8440 0.7553 0.6035 0.084 Uiso 1 1 calc R U . . .
C71 C 0.9232(8) 0.8839(8) 0.5943(9) 0.117(3) Uani 1 1 d . U . . .
C72 C 0.8333(4) 0.5982(4) 0.6970(4) 0.0455(14) Uani 1 1 d . U . . .
C73 C 0.8618(4) 0.5113(4) 0.7145(4) 0.0437(13) Uani 1 1 d . U . . .
C74 C 0.8043(4) 0.4575(4) 0.7172(4) 0.0415(13) Uani 1 1 d . U . . .
C75 C 0.7181(4) 0.4925(4) 0.7047(3) 0.0365(12) Uani 1 1 d . U . . .
C76 C 0.6410(4) 0.4504(4) 0.7173(3) 0.0364(12) Uani 1 1 d . U . . .
C77 C 0.6374(4) 0.3672(4) 0.7634(4) 0.0411(13) Uani 1 1 d . U . . .
H77 H 0.6849 0.3360 0.7900 0.049 Uiso 1 1 calc R U . . .
C78 C 0.5644(4) 0.3285(4) 0.7715(4) 0.0453(14) Uani 1 1 d . U . . .
C79 C 0.4939(4) 0.3769(4) 0.7315(4) 0.0489(15) Uani 1 1 d . U . . .
H79 H 0.4455 0.3520 0.7338 0.059 Uiso 1 1 calc R U . . .
C80 C 0.4953(4) 0.4618(4) 0.6883(4) 0.0430(14) Uani 1 1 d . U . . .
H80 H 0.4468 0.4933 0.6636 0.052 Uiso 1 1 calc R U . . .
C81 C 0.5678(4) 0.5016(4) 0.6810(3) 0.0336(11) Uani 1 1 d . U . . .
C82 C 0.5613(5) 0.2390(5) 0.8238(5) 0.0623(18) Uani 1 1 d . U . . .
C83 C 0.8476(4) 0.3640(4) 0.7291(4) 0.0502(15) Uani 1 1 d . U . . .
H83 H 0.8071 0.3257 0.7307 0.060 Uiso 1 1 calc R U . . .
C84 C 0.9554(4) 0.4642(5) 0.7243(4) 0.0517(15) Uani 1 1 d . U . . .
H84 H 0.9965 0.5022 0.7218 0.062 Uiso 1 1 calc R U . . .
C85 C 0.8912(4) 0.3396(5) 0.8088(4) 0.0568(17) Uani 1 1 d . U . . .
C86 C 0.9496(4) 0.3931(5) 0.8068(4) 0.0562(16) Uani 1 1 d . U . . .
C87 C 0.9943(5) 0.3789(6) 0.8740(5) 0.075(2) Uani 1 1 d . U . . .
H87 H 1.0334 0.4142 0.8734 0.090 Uiso 1 1 calc R U . . .
C88 C 0.9790(6) 0.3099(8) 0.9428(5) 0.096(3) Uani 1 1 d . U . . .
H88 H 1.0096 0.2993 0.9881 0.115 Uiso 1 1 calc R U . . .
C89 C 0.9226(6) 0.2584(7) 0.9471(5) 0.092(3) Uani 1 1 d . U . . .
H89 H 0.9129 0.2144 0.9954 0.111 Uiso 1 1 calc R U . . .
C90 C 0.8775(5) 0.2709(5) 0.8777(5) 0.074(2) Uani 1 1 d . U . . .
H90 H 0.8398 0.2341 0.8784 0.088 Uiso 1 1 calc R U . . .
C91 C 0.9213(4) 0.3676(5) 0.6553(4) 0.0536(16) Uani 1 1 d . U . . .
C92 C 0.9786(4) 0.4193(5) 0.6534(4) 0.0532(16) Uani 1 1 d . U . . .
C93 C 1.0512(4) 0.4285(5) 0.5913(4) 0.0646(19) Uani 1 1 d . U . . .
H93 H 1.0906 0.4641 0.5892 0.078 Uiso 1 1 calc R U . . .
C94 C 1.0612(6) 0.3807(6) 0.5321(5) 0.083(2) Uani 1 1 d . U . . .
H94 H 1.1090 0.3843 0.4902 0.099 Uiso 1 1 calc R U . . .
C95 C 1.0031(6) 0.3294(7) 0.5345(5) 0.087(3) Uani 1 1 d . U . . .
H95 H 1.0114 0.2997 0.4937 0.104 Uiso 1 1 calc R U . . .
C96 C 0.9321(5) 0.3208(5) 0.5965(5) 0.070(2) Uani 1 1 d . U . . .
H96 H 0.8928 0.2849 0.5988 0.084 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C2 2.016(5) . ?
Ir1 C81 2.016(6) . ?
Ir1 C33 2.038(6) . ?
Ir1 N5 2.101(5) . ?
Ir1 N1 2.112(5) . ?
Ir1 N3 2.113(5) . ?
F1 C7 1.315(9) . ?
F2 C7 1.345(9) . ?
F3 C7 1.324(8) . ?
F4 C32 1.288(9) . ?
F5 C32 1.277(8) . ?
F6 C32 1.315(9) . ?
F7 C82 1.289(9) . ?
F8 C82 1.321(9) . ?
F9 C82 1.287(9) . ?
F10 C71 1.290(14) . ?
F11 C71 1.330(15) . ?
F12 C71 1.306(13) . ?
F13 C39 1.268(11) . ?
F14 C39 1.332(11) . ?
F15 C39 1.304(10) . ?
F16 C64 1.290(16) . ?
F17 C64 1.308(13) . ?
F18 C64 1.337(16) . ?
N1 N2 1.334(7) . ?
N1 C8 1.372(7) . ?
N2 C11 1.340(8) . ?
N3 N4 1.339(6) . ?
N3 C40 1.384(7) . ?
N4 C43 1.351(7) . ?
N5 N6 1.330(7) . ?
N5 C75 1.363(7) . ?
N6 C72 1.354(8) . ?
C1 C5 1.395(8) . ?
C1 C2 1.416(7) . ?
C1 C8 1.495(8) . ?
C2 C3 1.404(8) . ?
C3 C4 1.380(8) . ?
C3 H3 0.9300 . ?
C4 C6 1.368(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.378(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.498(8) . ?
C8 C9 1.397(8) . ?
C9 C10 1.394(9) . ?
C9 C12 1.548(8) . ?
C10 C11 1.401(9) . ?
C10 C19 1.517(9) . ?
C11 C26 1.472(9) . ?
C12 C13 1.521(10) . ?
C12 C21 1.533(10) . ?
C12 H12 0.9800 . ?
C13 C14 1.373(10) . ?
C13 C18 1.397(10) . ?
C14 C15 1.397(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.401(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.521(9) . ?
C19 C20 1.495(10) . ?
C19 H19 0.9800 . ?
C20 C21 1.384(11) . ?
C20 C25 1.405(10) . ?
C21 C22 1.396(11) . ?
C22 C23 1.398(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.321(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.428(15) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.385(9) . ?
C26 C31 1.387(10) . ?
C27 C28 1.369(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.365(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.387(12) . ?
C29 H29 0.9300 . ?
C30 C31 1.397(11) . ?
C30 C32 1.435(13) . ?
C31 H31 0.9300 . ?
C33 C34 1.399(8) . ?
C33 C38 1.405(8) . ?
C34 C35 1.384(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.371(9) . ?
C35 H35 0.9300 . ?
C36 C37 1.396(9) . ?
C36 C39 1.489(10) . ?
C37 C38 1.390(8) . ?
C37 H37 0.9300 . ?
C38 C40 1.477(8) . ?
C40 C41 1.404(8) . ?
C41 C42 1.382(9) . ?
C41 C44 1.545(9) . ?
C42 C43 1.396(9) . ?
C42 C51 1.535(8) . ?
C43 C58 1.478(9) . ?
C44 C45 1.530(9) . ?
C44 C52 1.542(10) . ?
C44 H44 0.9800 . ?
C45 C46 1.383(11) . ?
C45 C50 1.382(10) . ?
C46 C47 1.401(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.336(13) . ?
C47 H47 0.9300 . ?
C48 C49 1.386(13) . ?
C48 H48 0.9300 . ?
C49 C50 1.400(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.521(11) . ?
C51 C57 1.537(9) . ?
C51 H51 0.9800 . ?
C52 C53 1.369(10) . ?
C52 C57 1.400(11) . ?
C53 C54 1.389(13) . ?
C53 H53 0.9300 . ?
C54 C55 1.379(13) . ?
C54 H54 0.9300 . ?
C55 C56 1.390(11) . ?
C55 H55 0.9300 . ?
C56 C57 1.375(11) . ?
C56 H56 0.9300 . ?
C58 C63 1.369(10) . ?
C58 C59 1.412(9) . ?
C59 C60 1.376(10) . ?
C59 H59 0.9300 . ?
C60 C61 1.341(13) . ?
C60 H60 0.9300 . ?
C61 C62 1.376(13) . ?
C61 H61 0.9300 . ?
C62 C63 1.392(10) . ?
C62 C64 1.485(16) . ?
C63 H63 0.9300 . ?
C65 C70 1.368(11) . ?
C65 C66 1.407(11) . ?
C65 C72 1.492(9) . ?
C66 C67 1.437(12) . ?
C66 H66 0.9300 . ?
C67 C68 1.356(15) . ?
C67 H67 0.9300 . ?
C68 C69 1.361(14) . ?
C68 H68 0.9300 . ?
C69 C71 1.434(15) . ?
C69 C70 1.454(12) . ?
C70 H70 0.9300 . ?
C72 C73 1.384(9) . ?
C73 C74 1.383(9) . ?
C73 C84 1.546(8) . ?
C74 C75 1.402(8) . ?
C74 C83 1.539(8) . ?
C75 C76 1.476(8) . ?
C76 C77 1.378(8) . ?
C76 C81 1.415(8) . ?
C77 C78 1.397(9) . ?
C77 H77 0.9300 . ?
C78 C79 1.395(9) . ?
C78 C82 1.494(9) . ?
C79 C80 1.386(9) . ?
C79 H79 0.9300 . ?
C80 C81 1.403(8) . ?
C80 H80 0.9300 . ?
C83 C85 1.528(9) . ?
C83 C91 1.529(9) . ?
C83 H83 0.9800 . ?
C84 C92 1.530(9) . ?
C84 C86 1.536(10) . ?
C84 H84 0.9800 . ?
C85 C90 1.385(10) . ?
C85 C86 1.392(11) . ?
C86 C87 1.377(10) . ?
C87 C88 1.390(13) . ?
C87 H87 0.9300 . ?
C88 C89 1.333(14) . ?
C88 H88 0.9300 . ?
C89 C90 1.419(12) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
C91 C92 1.357(10) . ?
C91 C96 1.392(10) . ?
C92 C93 1.399(9) . ?
C93 C94 1.409(12) . ?
C93 H93 0.9300 . ?
C94 C95 1.359(13) . ?
C94 H94 0.9300 . ?
C95 C96 1.380(12) . ?
C95 H95 0.9300 . ?
C96 H96 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ir1 C81 92.4(2) . . ?
C2 Ir1 C33 96.3(2) . . ?
C81 Ir1 C33 98.6(2) . . ?
C2 Ir1 N5 90.3(2) . . ?
C81 Ir1 N5 79.2(2) . . ?
C33 Ir1 N5 173.17(19) . . ?
C2 Ir1 N1 78.9(2) . . ?
C81 Ir1 N1 168.99(19) . . ?
C33 Ir1 N1 89.1(2) . . ?
N5 Ir1 N1 93.94(18) . . ?
C2 Ir1 N3 175.22(19) . . ?
C81 Ir1 N3 89.3(2) . . ?
C33 Ir1 N3 79.0(2) . . ?
N5 Ir1 N3 94.44(18) . . ?
N1 Ir1 N3 99.92(18) . . ?
N2 N1 C8 124.5(5) . . ?
N2 N1 Ir1 119.0(3) . . ?
C8 N1 Ir1 116.5(4) . . ?
N1 N2 C11 118.6(5) . . ?
N4 N3 C40 123.3(5) . . ?
N4 N3 Ir1 119.8(3) . . ?
C40 N3 Ir1 115.8(4) . . ?
N3 N4 C43 118.6(5) . . ?
N6 N5 C75 122.9(5) . . ?
N6 N5 Ir1 121.7(4) . . ?
C75 N5 Ir1 115.3(4) . . ?
N5 N6 C72 119.3(5) . . ?
C5 C1 C2 120.2(5) . . ?
C5 C1 C8 124.6(5) . . ?
C2 C1 C8 115.1(5) . . ?
C3 C2 C1 116.3(5) . . ?
C3 C2 Ir1 127.0(4) . . ?
C1 C2 Ir1 116.7(4) . . ?
C4 C3 C2 122.8(6) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 H3 118.6 . . ?
C6 C4 C3 119.6(6) . . ?
C6 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C6 C5 C1 120.9(5) . . ?
C6 C5 H5 119.5 . . ?
C1 C5 H5 119.5 . . ?
C4 C6 C5 120.1(5) . . ?
C4 C6 C7 118.2(6) . . ?
C5 C6 C7 121.6(6) . . ?
F1 C7 F3 107.3(6) . . ?
F1 C7 F2 105.7(6) . . ?
F3 C7 F2 104.0(6) . . ?
F1 C7 C6 114.0(6) . . ?
F3 C7 C6 113.2(6) . . ?
F2 C7 C6 112.0(6) . . ?
N1 C8 C9 117.5(5) . . ?
N1 C8 C1 112.6(5) . . ?
C9 C8 C1 129.9(5) . . ?
C10 C9 C8 118.5(5) . . ?
C10 C9 C12 111.0(5) . . ?
C8 C9 C12 130.4(6) . . ?
C9 C10 C11 119.4(6) . . ?
C9 C10 C19 113.8(6) . . ?
C11 C10 C19 126.8(6) . . ?
N2 C11 C10 121.0(6) . . ?
N2 C11 C26 115.5(5) . . ?
C10 C11 C26 123.5(6) . . ?
C13 C12 C21 107.0(6) . . ?
C13 C12 C9 104.7(6) . . ?
C21 C12 C9 106.2(6) . . ?
C13 C12 H12 112.8 . . ?
C21 C12 H12 112.8 . . ?
C9 C12 H12 112.8 . . ?
C14 C13 C18 121.2(8) . . ?
C14 C13 C12 126.9(7) . . ?
C18 C13 C12 111.9(6) . . ?
C13 C14 C15 120.0(9) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 119.0(8) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
C17 C16 C15 120.7(9) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.0(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 119.1(7) . . ?
C17 C18 C19 127.6(7) . . ?
C13 C18 C19 113.3(6) . . ?
C20 C19 C10 104.1(6) . . ?
C20 C19 C18 107.2(6) . . ?
C10 C19 C18 106.8(5) . . ?
C20 C19 H19 112.7 . . ?
C10 C19 H19 112.7 . . ?
C18 C19 H19 112.7 . . ?
C21 C20 C25 118.9(8) . . ?
C21 C20 C19 113.4(6) . . ?
C25 C20 C19 127.8(8) . . ?
C20 C21 C22 122.7(8) . . ?
C20 C21 C12 112.6(7) . . ?
C22 C21 C12 124.7(8) . . ?
C21 C22 C23 117.3(11) . . ?
C21 C22 H22 121.3 . . ?
C23 C22 H22 121.3 . . ?
C24 C23 C22 121.3(11) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 122.6(10) . . ?
C23 C24 H24 118.7 . . ?
C25 C24 H24 118.7 . . ?
C20 C25 C24 117.3(10) . . ?
C20 C25 H25 121.4 . . ?
C24 C25 H25 121.4 . . ?
C27 C26 C31 118.5(6) . . ?
C27 C26 C11 122.4(6) . . ?
C31 C26 C11 119.1(6) . . ?
C28 C27 C26 120.8(8) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C29 C28 C27 120.9(8) . . ?
C29 C28 H28 119.6 . . ?
C27 C28 H28 119.6 . . ?
C28 C29 C30 120.0(8) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 119.0(8) . . ?
C29 C30 C32 120.9(9) . . ?
C31 C30 C32 120.1(9) . . ?
C26 C31 C30 120.7(7) . . ?
C26 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
F5 C32 F4 106.6(11) . . ?
F5 C32 F6 99.2(10) . . ?
F4 C32 F6 99.5(11) . . ?
F5 C32 C30 115.5(10) . . ?
F4 C32 C30 118.0(9) . . ?
F6 C32 C30 115.4(10) . . ?
C34 C33 C38 117.6(5) . . ?
C34 C33 Ir1 127.3(4) . . ?
C38 C33 Ir1 114.9(4) . . ?
C35 C34 C33 121.2(6) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C36 C35 C34 120.7(6) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C37 119.3(6) . . ?
C35 C36 C39 122.1(6) . . ?
C37 C36 C39 118.5(6) . . ?
C38 C37 C36 120.4(6) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 C33 120.4(5) . . ?
C37 C38 C40 122.3(5) . . ?
C33 C38 C40 117.1(5) . . ?
F13 C39 F15 105.6(9) . . ?
F13 C39 F14 106.3(9) . . ?
F15 C39 F14 101.4(8) . . ?
F13 C39 C36 115.6(8) . . ?
F15 C39 C36 114.8(7) . . ?
F14 C39 C36 111.8(8) . . ?
N3 C40 C41 118.0(5) . . ?
N3 C40 C38 111.5(5) . . ?
C41 C40 C38 130.5(5) . . ?
C42 C41 C40 118.6(6) . . ?
C42 C41 C44 112.4(5) . . ?
C40 C41 C44 128.9(6) . . ?
C41 C42 C43 119.6(5) . . ?
C41 C42 C51 114.0(6) . . ?
C43 C42 C51 126.3(6) . . ?
N4 C43 C42 121.3(6) . . ?
N4 C43 C58 114.9(5) . . ?
C42 C43 C58 123.7(5) . . ?
C45 C44 C52 105.8(5) . . ?
C45 C44 C41 106.0(5) . . ?
C52 C44 C41 104.8(6) . . ?
C45 C44 H44 113.2 . . ?
C52 C44 H44 113.2 . . ?
C41 C44 H44 113.2 . . ?
C46 C45 C50 120.6(7) . . ?
C46 C45 C44 125.5(8) . . ?
C50 C45 C44 113.9(7) . . ?
C45 C46 C47 117.9(9) . . ?
C45 C46 H46 121.1 . . ?
C47 C46 H46 121.1 . . ?
C48 C47 C46 122.4(10) . . ?
C48 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
C47 C48 C49 120.1(8) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 119.2(9) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C45 C50 C49 119.9(8) . . ?
C45 C50 C51 113.0(6) . . ?
C49 C50 C51 127.1(8) . . ?
C50 C51 C57 106.5(6) . . ?
C50 C51 C42 104.6(5) . . ?
C57 C51 C42 105.3(5) . . ?
C50 C51 H51 113.2 . . ?
C57 C51 H51 113.2 . . ?
C42 C51 H51 113.2 . . ?
C53 C52 C57 119.7(8) . . ?
C53 C52 C44 128.2(8) . . ?
C57 C52 C44 112.1(6) . . ?
C52 C53 C54 120.2(9) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C55 C54 C53 120.5(8) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C54 C55 C56 119.4(9) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C57 C56 C55 120.3(9) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C56 C57 C52 119.9(7) . . ?
C56 C57 C51 126.4(8) . . ?
C52 C57 C51 113.6(6) . . ?
C63 C58 C59 118.7(7) . . ?
C63 C58 C43 121.7(6) . . ?
C59 C58 C43 119.5(7) . . ?
C60 C59 C58 120.2(8) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 120.7(8) . . ?
C61 C60 H60 119.6 . . ?
C59 C60 H60 119.6 . . ?
C60 C61 C62 119.9(8) . . ?
C60 C61 H61 120.1 . . ?
C62 C61 H61 120.1 . . ?
C61 C62 C63 121.0(9) . . ?
C61 C62 C64 120.4(9) . . ?
C63 C62 C64 118.6(9) . . ?
C58 C63 C62 119.5(8) . . ?
C58 C63 H63 120.3 . . ?
C62 C63 H63 120.3 . . ?
F16 C64 F17 106.5(13) . . ?
F16 C64 F18 102.6(14) . . ?
F17 C64 F18 102.1(13) . . ?
F16 C64 C62 118.8(12) . . ?
F17 C64 C62 112.7(13) . . ?
F18 C64 C62 112.4(11) . . ?
C70 C65 C66 119.3(8) . . ?
C70 C65 C72 120.2(7) . . ?
C66 C65 C72 120.5(7) . . ?
C65 C66 C67 121.8(10) . . ?
C65 C66 H66 119.1 . . ?
C67 C66 H66 119.1 . . ?
C68 C67 C66 117.5(11) . . ?
C68 C67 H67 121.3 . . ?
C66 C67 H67 121.3 . . ?
C67 C68 C69 122.1(11) . . ?
C67 C68 H68 118.9 . . ?
C69 C68 H68 118.9 . . ?
C68 C69 C71 121.5(11) . . ?
C68 C69 C70 121.0(10) . . ?
C71 C69 C70 117.4(10) . . ?
C65 C70 C69 118.3(9) . . ?
C65 C70 H70 120.8 . . ?
C69 C70 H70 120.8 . . ?
F10 C71 F12 102.9(12) . . ?
F10 C71 F11 101.7(12) . . ?
F12 C71 F11 104.6(14) . . ?
F10 C71 C69 116.2(12) . . ?
F12 C71 C69 117.1(10) . . ?
F11 C71 C69 112.5(13) . . ?
N6 C72 C73 120.2(6) . . ?
N6 C72 C65 114.1(6) . . ?
C73 C72 C65 125.7(6) . . ?
C74 C73 C72 119.1(6) . . ?
C74 C73 C84 112.9(6) . . ?
C72 C73 C84 127.8(6) . . ?
C73 C74 C75 118.8(6) . . ?
C73 C74 C83 113.0(5) . . ?
C75 C74 C83 128.1(6) . . ?
N5 C75 C74 117.3(5) . . ?
N5 C75 C76 112.5(5) . . ?
C74 C75 C76 130.1(5) . . ?
C77 C76 C81 120.7(5) . . ?
C77 C76 C75 123.4(5) . . ?
C81 C76 C75 115.9(5) . . ?
C76 C77 C78 121.8(5) . . ?
C76 C77 H77 119.1 . . ?
C78 C77 H77 119.1 . . ?
C79 C78 C77 117.8(6) . . ?
C79 C78 C82 121.5(6) . . ?
C77 C78 C82 120.6(6) . . ?
C80 C79 C78 120.8(6) . . ?
C80 C79 H79 119.6 . . ?
C78 C79 H79 119.6 . . ?
C79 C80 C81 121.7(6) . . ?
C79 C80 H80 119.1 . . ?
C81 C80 H80 119.1 . . ?
C80 C81 C76 117.0(5) . . ?
C80 C81 Ir1 128.0(4) . . ?
C76 C81 Ir1 115.0(4) . . ?
F9 C82 F7 108.0(7) . . ?
F9 C82 F8 103.1(8) . . ?
F7 C82 F8 104.3(7) . . ?
F9 C82 C78 113.8(6) . . ?
F7 C82 C78 114.4(7) . . ?
F8 C82 C78 112.1(6) . . ?
C85 C83 C91 106.2(5) . . ?
C85 C83 C74 106.5(5) . . ?
C91 C83 C74 103.7(5) . . ?
C85 C83 H83 113.2 . . ?
C91 C83 H83 113.2 . . ?
C74 C83 H83 113.2 . . ?
C92 C84 C86 105.9(6) . . ?
C92 C84 C73 104.2(5) . . ?
C86 C84 C73 106.8(5) . . ?
C92 C84 H84 113.1 . . ?
C86 C84 H84 113.1 . . ?
C73 C84 H84 113.1 . . ?
C90 C85 C86 120.9(7) . . ?
C90 C85 C83 125.4(8) . . ?
C86 C85 C83 113.7(6) . . ?
C87 C86 C85 120.4(7) . . ?
C87 C86 C84 127.5(8) . . ?
C85 C86 C84 112.1(6) . . ?
C86 C87 C88 117.7(9) . . ?
C86 C87 H87 121.1 . . ?
C88 C87 H87 121.1 . . ?
C89 C88 C87 123.3(9) . . ?
C89 C88 H88 118.3 . . ?
C87 C88 H88 118.3 . . ?
C88 C89 C90 119.7(9) . . ?
C88 C89 H89 120.2 . . ?
C90 C89 H89 120.2 . . ?
C85 C90 C89 117.9(9) . . ?
C85 C90 H90 121.0 . . ?
C89 C90 H90 121.0 . . ?
C92 C91 C96 121.9(7) . . ?
C92 C91 C83 113.7(6) . . ?
C96 C91 C83 124.4(7) . . ?
C91 C92 C93 121.2(7) . . ?
C91 C92 C84 113.6(6) . . ?
C93 C92 C84 125.2(7) . . ?
C92 C93 C94 116.3(8) . . ?
C92 C93 H93 121.8 . . ?
C94 C93 H93 121.8 . . ?
C95 C94 C93 121.9(8) . . ?
C95 C94 H94 119.0 . . ?
C93 C94 H94 119.0 . . ?
C94 C95 C96 121.1(8) . . ?
C94 C95 H95 119.4 . . ?
C96 C95 H95 119.4 . . ?
C95 C96 C91 117.6(9) . . ?
C95 C96 H96 121.2 . . ?
C91 C96 H96 121.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 N1 N2 C11 -3.2(9) . . . . ?
Ir1 N1 N2 C11 176.0(4) . . . . ?
C40 N3 N4 C43 -1.7(8) . . . . ?
Ir1 N3 N4 C43 -169.3(4) . . . . ?
C75 N5 N6 C72 2.0(8) . . . . ?
Ir1 N5 N6 C72 -173.6(4) . . . . ?
C5 C1 C2 C3 -2.4(8) . . . . ?
C8 C1 C2 C3 -179.4(5) . . . . ?
C5 C1 C2 Ir1 175.9(4) . . . . ?
C8 C1 C2 Ir1 -1.1(6) . . . . ?
C1 C2 C3 C4 0.0(9) . . . . ?
Ir1 C2 C3 C4 -178.1(5) . . . . ?
C2 C3 C4 C6 2.5(10) . . . . ?
C2 C1 C5 C6 2.3(9) . . . . ?
C8 C1 C5 C6 179.1(5) . . . . ?
C3 C4 C6 C5 -2.6(9) . . . . ?
C3 C4 C6 C7 -179.9(6) . . . . ?
C1 C5 C6 C4 0.3(9) . . . . ?
C1 C5 C6 C7 177.4(6) . . . . ?
C4 C6 C7 F1 177.6(7) . . . . ?
C5 C6 C7 F1 0.5(10) . . . . ?
C4 C6 C7 F3 -59.4(9) . . . . ?
C5 C6 C7 F3 123.4(7) . . . . ?
C4 C6 C7 F2 57.7(8) . . . . ?
C5 C6 C7 F2 -119.4(7) . . . . ?
N2 N1 C8 C9 -3.5(9) . . . . ?
Ir1 N1 C8 C9 177.3(4) . . . . ?
N2 N1 C8 C1 174.0(5) . . . . ?
Ir1 N1 C8 C1 -5.1(6) . . . . ?
C5 C1 C8 N1 -172.8(5) . . . . ?
C2 C1 C8 N1 4.1(7) . . . . ?
C5 C1 C8 C9 4.4(10) . . . . ?
C2 C1 C8 C9 -178.7(6) . . . . ?
N1 C8 C9 C10 7.8(9) . . . . ?
C1 C8 C9 C10 -169.3(6) . . . . ?
N1 C8 C9 C12 -171.4(6) . . . . ?
C1 C8 C9 C12 11.6(11) . . . . ?
C8 C9 C10 C11 -5.7(10) . . . . ?
C12 C9 C10 C11 173.6(6) . . . . ?
C8 C9 C10 C19 174.2(6) . . . . ?
C12 C9 C10 C19 -6.5(8) . . . . ?
N1 N2 C11 C10 5.4(9) . . . . ?
N1 N2 C11 C26 -177.3(5) . . . . ?
C9 C10 C11 N2 -1.0(10) . . . . ?
C19 C10 C11 N2 179.2(6) . . . . ?
C9 C10 C11 C26 -178.1(6) . . . . ?
C19 C10 C11 C26 2.0(11) . . . . ?
C10 C9 C12 C13 61.7(7) . . . . ?
C8 C9 C12 C13 -119.1(7) . . . . ?
C10 C9 C12 C21 -51.4(8) . . . . ?
C8 C9 C12 C21 127.8(7) . . . . ?
C21 C12 C13 C14 -123.2(8) . . . . ?
C9 C12 C13 C14 124.3(7) . . . . ?
C21 C12 C13 C18 54.9(7) . . . . ?
C9 C12 C13 C18 -57.6(7) . . . . ?
C18 C13 C14 C15 -0.2(11) . . . . ?
C12 C13 C14 C15 177.7(7) . . . . ?
C13 C14 C15 C16 1.8(12) . . . . ?
C14 C15 C16 C17 -1.3(13) . . . . ?
C15 C16 C17 C18 -0.8(12) . . . . ?
C16 C17 C18 C13 2.4(11) . . . . ?
C16 C17 C18 C19 -177.4(7) . . . . ?
C14 C13 C18 C17 -1.9(10) . . . . ?
C12 C13 C18 C17 179.9(6) . . . . ?
C14 C13 C18 C19 177.9(6) . . . . ?
C12 C13 C18 C19 -0.3(8) . . . . ?
C9 C10 C19 C20 61.9(7) . . . . ?
C11 C10 C19 C20 -118.2(8) . . . . ?
C9 C10 C19 C18 -51.4(8) . . . . ?
C11 C10 C19 C18 128.5(7) . . . . ?
C17 C18 C19 C20 124.4(8) . . . . ?
C13 C18 C19 C20 -55.5(7) . . . . ?
C17 C18 C19 C10 -124.5(7) . . . . ?
C13 C18 C19 C10 55.7(8) . . . . ?
C10 C19 C20 C21 -57.5(7) . . . . ?
C18 C19 C20 C21 55.5(8) . . . . ?
C10 C19 C20 C25 121.4(8) . . . . ?
C18 C19 C20 C25 -125.6(8) . . . . ?
C25 C20 C21 C22 1.6(11) . . . . ?
C19 C20 C21 C22 -179.4(7) . . . . ?
C25 C20 C21 C12 -179.4(6) . . . . ?
C19 C20 C21 C12 -0.4(9) . . . . ?
C13 C12 C21 C20 -55.4(8) . . . . ?
C9 C12 C21 C20 56.1(8) . . . . ?
C13 C12 C21 C22 123.7(8) . . . . ?
C9 C12 C21 C22 -124.9(8) . . . . ?
C20 C21 C22 C23 -0.8(12) . . . . ?
C12 C21 C22 C23 -179.8(8) . . . . ?
C21 C22 C23 C24 0.7(15) . . . . ?
C22 C23 C24 C25 -1.4(18) . . . . ?
C21 C20 C25 C24 -2.1(11) . . . . ?
C19 C20 C25 C24 179.1(8) . . . . ?
C23 C24 C25 C20 2.0(15) . . . . ?
N2 C11 C26 C27 -123.9(7) . . . . ?
C10 C11 C26 C27 53.4(10) . . . . ?
N2 C11 C26 C31 57.0(9) . . . . ?
C10 C11 C26 C31 -125.8(7) . . . . ?
C31 C26 C27 C28 -1.8(11) . . . . ?
C11 C26 C27 C28 179.0(7) . . . . ?
C26 C27 C28 C29 4.2(13) . . . . ?
C27 C28 C29 C30 -2.3(15) . . . . ?
C28 C29 C30 C31 -1.9(15) . . . . ?
C28 C29 C30 C32 177.4(10) . . . . ?
C27 C26 C31 C30 -2.4(11) . . . . ?
C11 C26 C31 C30 176.8(8) . . . . ?
C29 C30 C31 C26 4.3(14) . . . . ?
C32 C30 C31 C26 -175.0(9) . . . . ?
C29 C30 C32 F5 62.5(16) . . . . ?
C31 C30 C32 F5 -118.2(13) . . . . ?
C29 C30 C32 F4 -169.8(12) . . . . ?
C31 C30 C32 F4 9.5(17) . . . . ?
C29 C30 C32 F6 -52.5(15) . . . . ?
C31 C30 C32 F6 126.8(12) . . . . ?
C38 C33 C34 C35 4.3(9) . . . . ?
Ir1 C33 C34 C35 -170.3(5) . . . . ?
C33 C34 C35 C36 -0.2(10) . . . . ?
C34 C35 C36 C37 -1.1(10) . . . . ?
C34 C35 C36 C39 176.0(7) . . . . ?
C35 C36 C37 C38 -1.8(10) . . . . ?
C39 C36 C37 C38 -179.1(7) . . . . ?
C36 C37 C38 C33 6.0(10) . . . . ?
C36 C37 C38 C40 -179.7(6) . . . . ?
C34 C33 C38 C37 -7.2(9) . . . . ?
Ir1 C33 C38 C37 168.1(5) . . . . ?
C34 C33 C38 C40 178.3(5) . . . . ?
Ir1 C33 C38 C40 -6.4(7) . . . . ?
C35 C36 C39 F13 -132.9(10) . . . . ?
C37 C36 C39 F13 44.3(13) . . . . ?
C35 C36 C39 F15 -9.5(12) . . . . ?
C37 C36 C39 F15 167.7(8) . . . . ?
C35 C36 C39 F14 105.3(9) . . . . ?
C37 C36 C39 F14 -77.5(10) . . . . ?
N4 N3 C40 C41 -3.9(9) . . . . ?
Ir1 N3 C40 C41 164.1(5) . . . . ?
N4 N3 C40 C38 177.6(5) . . . . ?
Ir1 N3 C40 C38 -14.4(6) . . . . ?
C37 C38 C40 N3 -160.7(6) . . . . ?
C33 C38 C40 N3 13.7(7) . . . . ?
C37 C38 C40 C41 21.0(10) . . . . ?
C33 C38 C40 C41 -164.6(6) . . . . ?
N3 C40 C41 C42 7.7(9) . . . . ?
C38 C40 C41 C42 -174.2(6) . . . . ?
N3 C40 C41 C44 -172.1(6) . . . . ?
C38 C40 C41 C44 6.1(11) . . . . ?
C40 C41 C42 C43 -6.0(10) . . . . ?
C44 C41 C42 C43 173.8(6) . . . . ?
C40 C41 C42 C51 176.2(6) . . . . ?
C44 C41 C42 C51 -4.0(8) . . . . ?
N3 N4 C43 C42 3.5(9) . . . . ?
N3 N4 C43 C58 -178.4(5) . . . . ?
C41 C42 C43 N4 0.4(10) . . . . ?
C51 C42 C43 N4 177.8(6) . . . . ?
C41 C42 C43 C58 -177.5(6) . . . . ?
C51 C42 C43 C58 0.0(11) . . . . ?
C42 C41 C44 C45 -52.2(8) . . . . ?
C40 C41 C44 C45 127.5(7) . . . . ?
C42 C41 C44 C52 59.4(7) . . . . ?
C40 C41 C44 C52 -120.8(7) . . . . ?
C52 C44 C45 C46 120.9(8) . . . . ?
C41 C44 C45 C46 -128.1(7) . . . . ?
C52 C44 C45 C50 -55.9(7) . . . . ?
C41 C44 C45 C50 55.0(7) . . . . ?
C50 C45 C46 C47 -1.6(11) . . . . ?
C44 C45 C46 C47 -178.3(6) . . . . ?
C45 C46 C47 C48 0.5(12) . . . . ?
C46 C47 C48 C49 -0.1(13) . . . . ?
C47 C48 C49 C50 0.6(12) . . . . ?
C46 C45 C50 C49 2.2(10) . . . . ?
C44 C45 C50 C49 179.2(6) . . . . ?
C46 C45 C50 C51 -177.0(6) . . . . ?
C44 C45 C50 C51 0.1(8) . . . . ?
C48 C49 C50 C45 -1.7(10) . . . . ?
C48 C49 C50 C51 177.3(7) . . . . ?
C45 C50 C51 C57 55.0(7) . . . . ?
C49 C50 C51 C57 -124.1(7) . . . . ?
C45 C50 C51 C42 -56.1(7) . . . . ?
C49 C50 C51 C42 124.8(7) . . . . ?
C41 C42 C51 C50 58.7(7) . . . . ?
C43 C42 C51 C50 -118.9(7) . . . . ?
C41 C42 C51 C57 -53.3(8) . . . . ?
C43 C42 C51 C57 129.1(7) . . . . ?
C45 C44 C52 C53 -124.3(8) . . . . ?
C41 C44 C52 C53 123.9(7) . . . . ?
C45 C44 C52 C57 55.9(7) . . . . ?
C41 C44 C52 C57 -55.9(7) . . . . ?
C57 C52 C53 C54 -0.7(11) . . . . ?
C44 C52 C53 C54 179.5(7) . . . . ?
C52 C53 C54 C55 0.7(12) . . . . ?
C53 C54 C55 C56 -0.5(13) . . . . ?
C54 C55 C56 C57 0.2(12) . . . . ?
C55 C56 C57 C52 -0.1(11) . . . . ?
C55 C56 C57 C51 -178.3(7) . . . . ?
C53 C52 C57 C56 0.4(10) . . . . ?
C44 C52 C57 C56 -179.8(6) . . . . ?
C53 C52 C57 C51 178.8(6) . . . . ?
C44 C52 C57 C51 -1.4(8) . . . . ?
C50 C51 C57 C56 124.0(8) . . . . ?
C42 C51 C57 C56 -125.4(7) . . . . ?
C50 C51 C57 C52 -54.3(7) . . . . ?
C42 C51 C57 C52 56.4(8) . . . . ?
N4 C43 C58 C63 53.0(9) . . . . ?
C42 C43 C58 C63 -129.0(7) . . . . ?
N4 C43 C58 C59 -123.9(7) . . . . ?
C42 C43 C58 C59 54.1(9) . . . . ?
C63 C58 C59 C60 0.5(10) . . . . ?
C43 C58 C59 C60 177.5(6) . . . . ?
C58 C59 C60 C61 2.8(12) . . . . ?
C59 C60 C61 C62 -4.0(13) . . . . ?
C60 C61 C62 C63 1.9(14) . . . . ?
C60 C61 C62 C64 178.4(10) . . . . ?
C59 C58 C63 C62 -2.5(10) . . . . ?
C43 C58 C63 C62 -179.4(6) . . . . ?
C61 C62 C63 C58 1.3(12) . . . . ?
C64 C62 C63 C58 -175.2(10) . . . . ?
C61 C62 C64 F16 -100.8(15) . . . . ?
C63 C62 C64 F16 75.7(17) . . . . ?
C61 C62 C64 F17 24.7(18) . . . . ?
C63 C62 C64 F17 -158.8(12) . . . . ?
C61 C62 C64 F18 139.5(11) . . . . ?
C63 C62 C64 F18 -44.0(16) . . . . ?
C70 C65 C66 C67 -0.4(11) . . . . ?
C72 C65 C66 C67 -178.7(7) . . . . ?
C65 C66 C67 C68 0.0(14) . . . . ?
C66 C67 C68 C69 -0.2(16) . . . . ?
C67 C68 C69 C71 -176.8(11) . . . . ?
C67 C68 C69 C70 0.7(15) . . . . ?
C66 C65 C70 C69 0.9(10) . . . . ?
C72 C65 C70 C69 179.2(6) . . . . ?
C68 C69 C70 C65 -1.1(12) . . . . ?
C71 C69 C70 C65 176.6(9) . . . . ?
C68 C69 C71 F10 84.5(16) . . . . ?
C70 C69 C71 F10 -93.2(14) . . . . ?
C68 C69 C71 F12 -153.4(11) . . . . ?
C70 C69 C71 F12 28.9(16) . . . . ?
C68 C69 C71 F11 -32.1(18) . . . . ?
C70 C69 C71 F11 150.2(13) . . . . ?
N5 N6 C72 C73 10.9(8) . . . . ?
N5 N6 C72 C65 -170.2(5) . . . . ?
C70 C65 C72 N6 -34.9(8) . . . . ?
C66 C65 C72 N6 143.3(6) . . . . ?
C70 C65 C72 C73 143.9(7) . . . . ?
C66 C65 C72 C73 -37.8(9) . . . . ?
N6 C72 C73 C74 -10.7(9) . . . . ?
C65 C72 C73 C74 170.6(6) . . . . ?
N6 C72 C73 C84 163.1(6) . . . . ?
C65 C72 C73 C84 -15.6(10) . . . . ?
C72 C73 C74 C75 -1.9(9) . . . . ?
C84 C73 C74 C75 -176.7(5) . . . . ?
C72 C73 C74 C83 174.6(5) . . . . ?
C84 C73 C74 C83 -0.1(7) . . . . ?
N6 N5 C75 C74 -14.4(8) . . . . ?
Ir1 N5 C75 C74 161.5(4) . . . . ?
N6 N5 C75 C76 168.2(5) . . . . ?
Ir1 N5 C75 C76 -16.0(6) . . . . ?
C73 C74 C75 N5 14.0(8) . . . . ?
C83 C74 C75 N5 -162.0(5) . . . . ?
C73 C74 C75 C76 -169.1(5) . . . . ?
C83 C74 C75 C76 14.9(10) . . . . ?
N5 C75 C76 C77 -167.1(5) . . . . ?
C74 C75 C76 C77 15.9(9) . . . . ?
N5 C75 C76 C81 10.9(7) . . . . ?
C74 C75 C76 C81 -166.1(6) . . . . ?
C81 C76 C77 C78 4.5(9) . . . . ?
C75 C76 C77 C78 -177.6(5) . . . . ?
C76 C77 C78 C79 -0.4(9) . . . . ?
C76 C77 C78 C82 -178.3(6) . . . . ?
C77 C78 C79 C80 -2.7(9) . . . . ?
C82 C78 C79 C80 175.1(6) . . . . ?
C78 C79 C80 C81 1.9(10) . . . . ?
C79 C80 C81 C76 2.1(9) . . . . ?
C79 C80 C81 Ir1 178.9(5) . . . . ?
C77 C76 C81 C80 -5.2(8) . . . . ?
C75 C76 C81 C80 176.8(5) . . . . ?
C77 C76 C81 Ir1 177.6(4) . . . . ?
C75 C76 C81 Ir1 -0.4(6) . . . . ?
C79 C78 C82 F9 -101.0(9) . . . . ?
C77 C78 C82 F9 76.8(9) . . . . ?
C79 C78 C82 F7 23.9(10) . . . . ?
C77 C78 C82 F7 -158.3(7) . . . . ?
C79 C78 C82 F8 142.5(8) . . . . ?
C77 C78 C82 F8 -39.8(10) . . . . ?
C73 C74 C83 C85 55.4(7) . . . . ?
C75 C74 C83 C85 -128.5(6) . . . . ?
C73 C74 C83 C91 -56.5(7) . . . . ?
C75 C74 C83 C91 119.6(7) . . . . ?
C74 C73 C84 C92 56.2(7) . . . . ?
C72 C73 C84 C92 -117.9(7) . . . . ?
C74 C73 C84 C86 -55.5(7) . . . . ?
C72 C73 C84 C86 130.3(7) . . . . ?
C91 C83 C85 C90 -124.6(7) . . . . ?
C74 C83 C85 C90 125.3(7) . . . . ?
C91 C83 C85 C86 54.5(7) . . . . ?
C74 C83 C85 C86 -55.6(7) . . . . ?
C90 C85 C86 C87 -0.6(10) . . . . ?
C83 C85 C86 C87 -179.7(6) . . . . ?
C90 C85 C86 C84 179.3(6) . . . . ?
C83 C85 C86 C84 0.2(8) . . . . ?
C92 C84 C86 C87 124.5(8) . . . . ?
C73 C84 C86 C87 -124.9(7) . . . . ?
C92 C84 C86 C85 -55.3(7) . . . . ?
C73 C84 C86 C85 55.2(7) . . . . ?
C85 C86 C87 C88 0.0(11) . . . . ?
C84 C86 C87 C88 -179.8(7) . . . . ?
C86 C87 C88 C89 -1.1(14) . . . . ?
C87 C88 C89 C90 2.5(15) . . . . ?
C86 C85 C90 C89 2.0(11) . . . . ?
C83 C85 C90 C89 -179.1(7) . . . . ?
C88 C89 C90 C85 -2.9(13) . . . . ?
C85 C83 C91 C92 -54.0(7) . . . . ?
C74 C83 C91 C92 58.0(7) . . . . ?
C85 C83 C91 C96 123.7(7) . . . . ?
C74 C83 C91 C96 -124.3(7) . . . . ?
C96 C91 C92 C93 0.6(10) . . . . ?
C83 C91 C92 C93 178.4(6) . . . . ?
C96 C91 C92 C84 -179.3(6) . . . . ?
C83 C91 C92 C84 -1.5(8) . . . . ?
C86 C84 C92 C91 56.7(7) . . . . ?
C73 C84 C92 C91 -55.7(7) . . . . ?
C86 C84 C92 C93 -123.2(7) . . . . ?
C73 C84 C92 C93 124.4(7) . . . . ?
C91 C92 C93 C94 -0.6(10) . . . . ?
C84 C92 C93 C94 179.3(7) . . . . ?
C92 C93 C94 C95 0.9(12) . . . . ?
C93 C94 C95 C96 -1.2(14) . . . . ?
C94 C95 C96 C91 1.2(13) . . . . ?
C92 C91 C96 C95 -0.9(11) . . . . ?
C83 C91 C96 C95 -178.5(6) . . . . ?

_refine_diff_density_max         1.627
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.134



####################################################################### 
# 
# 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_190801tbh_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2132295'
loop_
_audit_author_name
_audit_author_address
'Bihai Tong' 'Anhui University of Technology'
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H57 F18 Ir N6'
_chemical_formula_sum            'C108 H57 F18 Ir N6'
_chemical_formula_weight         1972.79

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

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   23.222(6)
_cell_length_b                   23.222(6)
_cell_length_c                   36.092(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16856(9)
_cell_formula_units_Z            6
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9955
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      24.53

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_F_000             5916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.261
_shelx_estimated_absorpt_T_min   0.735
_shelx_estimated_absorpt_T_max   0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29068
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.102
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6586
_reflns_number_gt                5861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0836P)²+25.9408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6586
_refine_ls_number_parameters     400
_refine_ls_number_restraints     480
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.1007
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   0.894
_refine_ls_restrained_S_all      0.883
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.008

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.333333 0.666667 0.27044(2) 0.03205(9) Uani 1 3 d S TU P . .
F1 F -0.0095(2) 0.3659(3) 0.4384(2) 0.239(3) Uani 1 1 d . U . . .
F2 F 0.0596(3) 0.3557(3) 0.46122(17) 0.226(3) Uani 1 1 d . U . . .
F3 F 0.0348(4) 0.3264(2) 0.40981(16) 0.248(4) Uani 1 1 d . U . . .
F4 F 0.4839(3) 0.5205(2) 0.1699(2) 0.235(3) Uani 1 1 d . U . . .
F5 F 0.4269(3) 0.4448(2) 0.20371(12) 0.163(2) Uani 1 1 d . U . . .
F6 F 0.3911(4) 0.4616(4) 0.15892(17) 0.253(4) Uani 1 1 d . U . . .
N1 N 0.25759(13) 0.56885(13) 0.33058(7) 0.0405(6) Uani 1 1 d . U . . .
N2 N 0.29828(12) 0.57942(12) 0.30137(7) 0.0346(5) Uani 1 1 d . U . . .
C1 C 0.4300(3) 0.4932(3) 0.18566(12) 0.0754(13) Uani 1 1 d . U . . .
C2 C 0.41087(17) 0.53630(18) 0.20563(9) 0.0462(8) Uani 1 1 d . U . . .
C3 C 0.42981(18) 0.59946(18) 0.19211(9) 0.0467(8) Uani 1 1 d . U . . .
H3 H 0.456544 0.615364 0.171148 0.056 Uiso 1 1 calc R U . . .
C4 C 0.40903(16) 0.63821(16) 0.20969(8) 0.0401(7) Uani 1 1 d . U . . .
H4 H 0.420208 0.679259 0.199473 0.048 Uiso 1 1 calc R U . . .
C5 C 0.37171(14) 0.61851(15) 0.24238(8) 0.0328(6) Uani 1 1 d . U . . .
C6 C 0.35815(14) 0.55665(15) 0.25761(8) 0.0354(6) Uani 1 1 d . U . . .
C7 C 0.37480(16) 0.51476(16) 0.23820(9) 0.0428(7) Uani 1 1 d . U . . .
H7 H 0.361593 0.472428 0.247210 0.051 Uiso 1 1 calc R U . . .
C8 C 0.32314(15) 0.53983(14) 0.29360(8) 0.0357(6) Uani 1 1 d . U . . .
C9 C 0.31956(15) 0.49327(14) 0.32083(8) 0.0388(7) Uani 1 1 d . U . . .
C10 C 0.27865(17) 0.48336(16) 0.35231(9) 0.0434(7) Uani 1 1 d . U . . .
C11 C 0.24492(17) 0.52044(16) 0.35376(9) 0.0439(7) Uani 1 1 d . U . . .
C12 C 0.19412(18) 0.51019(18) 0.38230(9) 0.0501(8) Uani 1 1 d . U . . .
C13 C 0.1920(2) 0.5650(2) 0.39591(12) 0.0660(11) Uani 1 1 d . U . . .
H13 H 0.223941 0.607666 0.388627 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1422(3) 0.5562(3) 0.42033(14) 0.0868(15) Uani 1 1 d . U . . .
H14 H 0.140656 0.593052 0.429136 0.104 Uiso 1 1 calc R U . . .
C15 C 0.0953(3) 0.4938(3) 0.43164(13) 0.0844(14) Uani 1 1 d . U . . .
H15 H 0.062488 0.488437 0.448317 0.101 Uiso 1 1 calc R U . . .
C16 C 0.0967(2) 0.4389(2) 0.41838(11) 0.0672(11) Uani 1 1 d . U . . .
C17 C 0.14568(19) 0.4468(2) 0.39313(10) 0.0573(9) Uani 1 1 d . U . . .
H17 H 0.145874 0.409693 0.383597 0.069 Uiso 1 1 calc R U . . .
C18 C 0.0467(3) 0.3711(3) 0.43061(16) 0.0928(16) Uani 1 1 d . U . . .
C19 C 0.2771(2) 0.44139(18) 0.38161(10) 0.0548(9) Uani 1 1 d . U . . .
H19 H 0.250805 0.434876 0.402371 0.066 Uiso 1 1 calc R U . . .
C20 C 0.31397(19) 0.41089(18) 0.37927(10) 0.0522(8) Uani 1 1 d . U . . .
C21 C 0.35609(18) 0.42272(16) 0.34845(9) 0.0460(8) Uani 1 1 d . U . . .
C22 C 0.35899(16) 0.46273(15) 0.32017(9) 0.0405(7) Uani 1 1 d . U . . .
H22 H 0.387199 0.470050 0.300221 0.049 Uiso 1 1 calc R U . . .
C23 C 0.3187(2) 0.3648(2) 0.40776(11) 0.0676(11) Uani 1 1 d . U . . .
H23 H 0.289519 0.356452 0.429122 0.081 Uiso 1 1 calc R U . . .
C24 C 0.39553(19) 0.38638(18) 0.35205(10) 0.0514(8) Uani 1 1 d . U . . .
H24 H 0.425336 0.394730 0.330988 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4323(2) 0.40732(19) 0.38860(12) 0.0617(10) Uani 1 1 d . U . . .
C26 C 0.4998(3) 0.4349(2) 0.39397(15) 0.0817(13) Uani 1 1 d . U . . .
H26 H 0.527910 0.444011 0.373775 0.098 Uiso 1 1 calc R U . . .
C27 C 0.5257(4) 0.4491(3) 0.4298(2) 0.1080(19) Uani 1 1 d . U . . .
H27 H 0.571098 0.467358 0.433664 0.130 Uiso 1 1 calc R U . . .
C28 C 0.4841(5) 0.4362(4) 0.4591(2) 0.122(2) Uani 1 1 d . U . . .
H28 H 0.501670 0.445123 0.482913 0.146 Uiso 1 1 calc R U . . .
C29 C 0.4168(4) 0.4102(3) 0.45433(15) 0.0976(17) Uani 1 1 d . U . . .
H29 H 0.389327 0.402477 0.474693 0.117 Uiso 1 1 calc R U . . .
C30 C 0.3902(3) 0.3955(2) 0.41860(12) 0.0700(11) Uani 1 1 d . U . . .
C31 C 0.3431(2) 0.31370(19) 0.35573(11) 0.0553(9) Uani 1 1 d . U . . .
C32 C 0.3354(3) 0.2628(2) 0.33289(14) 0.0709(12) Uani 1 1 d . U . . .
H32 H 0.364403 0.271212 0.313234 0.085 Uiso 1 1 calc R U . . .
C33 C 0.2840(3) 0.1995(2) 0.33959(19) 0.0947(16) Uani 1 1 d . U . . .
H33 H 0.278313 0.164660 0.324378 0.114 Uiso 1 1 calc R U . . .
C34 C 0.2411(3) 0.1872(3) 0.3687(2) 0.1008(18) Uani 1 1 d . U . . .
H34 H 0.206038 0.144226 0.372519 0.121 Uiso 1 1 calc R U . . .
C35 C 0.2490(3) 0.2376(2) 0.39226(16) 0.0877(15) Uani 1 1 d . U . . .
H35 H 0.220207 0.228878 0.412106 0.105 Uiso 1 1 calc R U . . .
C36 C 0.3001(2) 0.3006(2) 0.38567(12) 0.0652(10) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 C5 2.017(3) 3_565 ?
Ir01 C5 2.017(3) 2_665 ?
Ir01 C5 2.017(3) . ?
Ir01 N2 2.089(2) 3_565 ?
Ir01 N2 2.089(2) 2_665 ?
Ir01 N2 2.089(2) . ?
F1 C18 1.278(7) . ?
F2 C18 1.244(7) . ?
F3 C18 1.196(7) . ?
F4 C1 1.224(6) . ?
F5 C1 1.269(5) . ?
F6 C1 1.274(7) . ?
N1 C11 1.311(4) . ?
N1 N2 1.354(3) . ?
N2 C8 1.337(4) . ?
C1 C2 1.471(5) . ?
C2 C7 1.383(5) . ?
C2 C3 1.392(5) . ?
C3 C4 1.371(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.419(4) . ?
C6 C7 1.401(4) . ?
C6 C8 1.478(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.433(4) . ?
C9 C22 1.411(4) . ?
C9 C10 1.424(4) . ?
C10 C19 1.426(5) . ?
C10 C11 1.425(5) . ?
C11 C12 1.493(4) . ?
C12 C17 1.389(5) . ?
C12 C13 1.389(5) . ?
C13 C14 1.384(6) . ?
C13 H13 0.9300 . ?
C14 C15 1.370(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.397(5) . ?
C16 C18 1.481(6) . ?
C17 H17 0.9300 . ?
C19 C20 1.360(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.414(5) . ?
C20 C23 1.528(5) . ?
C21 C22 1.359(4) . ?
C21 C24 1.530(5) . ?
C22 H22 0.9300 . ?
C23 C30 1.495(7) . ?
C23 C36 1.549(6) . ?
C23 H23 0.9800 . ?
C24 C31 1.514(5) . ?
C24 C25 1.514(5) . ?
C24 H24 0.9800 . ?
C25 C26 1.378(6) . ?
C25 C30 1.391(6) . ?
C26 C27 1.395(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.358(10) . ?
C27 H27 0.9300 . ?
C28 C29 1.377(10) . ?
C28 H28 0.9300 . ?
C29 C30 1.396(7) . ?
C29 H29 0.9300 . ?
C31 C32 1.376(6) . ?
C31 C36 1.397(6) . ?
C32 C33 1.375(7) . ?
C32 H32 0.9300 . ?
C33 C34 1.376(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.384(8) . ?
C34 H34 0.9300 . ?
C35 C36 1.368(6) . ?
C35 H35 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 Ir01 C5 96.99(10) 3_565 2_665 ?
C5 Ir01 C5 96.98(10) 3_565 . ?
C5 Ir01 C5 96.98(10) 2_665 . ?
C5 Ir01 N2 78.27(11) 3_565 3_565 ?
C5 Ir01 N2 91.19(10) 2_665 3_565 ?
C5 Ir01 N2 171.02(10) . 3_565 ?
C5 Ir01 N2 171.02(10) 3_565 2_665 ?
C5 Ir01 N2 78.26(11) 2_665 2_665 ?
C5 Ir01 N2 91.19(10) . 2_665 ?
N2 Ir01 N2 94.11(9) 3_565 2_665 ?
C5 Ir01 N2 91.19(10) 3_565 . ?
C5 Ir01 N2 171.02(10) 2_665 . ?
C5 Ir01 N2 78.26(11) . . ?
N2 Ir01 N2 94.11(9) 3_565 . ?
N2 Ir01 N2 94.11(9) 2_665 . ?
C11 N1 N2 119.3(3) . . ?
C8 N2 N1 122.7(2) . . ?
C8 N2 Ir01 117.50(19) . . ?
N1 N2 Ir01 119.35(18) . . ?
F4 C1 F5 106.9(5) . . ?
F4 C1 F6 101.1(6) . . ?
F5 C1 F6 99.7(6) . . ?
F4 C1 C2 116.9(5) . . ?
F5 C1 C2 116.6(4) . . ?
F6 C1 C2 113.2(4) . . ?
C7 C2 C3 119.6(3) . . ?
C7 C2 C1 120.3(3) . . ?
C3 C2 C1 120.1(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 122.7(3) . . ?
C3 C4 H4 118.7 . . ?
C5 C4 H4 118.7 . . ?
C4 C5 C6 116.5(3) . . ?
C4 C5 Ir01 128.0(2) . . ?
C6 C5 Ir01 115.5(2) . . ?
C7 C6 C5 120.7(3) . . ?
C7 C6 C8 124.2(3) . . ?
C5 C6 C8 115.0(3) . . ?
C2 C7 C6 120.1(3) . . ?
C2 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
N2 C8 C9 119.5(3) . . ?
N2 C8 C6 111.9(3) . . ?
C9 C8 C6 128.3(3) . . ?
C22 C9 C10 118.7(3) . . ?
C22 C9 C8 124.1(3) . . ?
C10 C9 C8 116.8(3) . . ?
C19 C10 C9 119.3(3) . . ?
C19 C10 C11 123.5(3) . . ?
C9 C10 C11 117.1(3) . . ?
N1 C11 C10 122.6(3) . . ?
N1 C11 C12 113.4(3) . . ?
C10 C11 C12 123.9(3) . . ?
C17 C12 C13 119.4(3) . . ?
C17 C12 C11 121.3(3) . . ?
C13 C12 C11 119.0(3) . . ?
C14 C13 C12 120.0(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 120.6(4) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.0(4) . . ?
C15 C16 C18 120.8(4) . . ?
C17 C16 C18 119.2(4) . . ?
C12 C17 C16 119.8(4) . . ?
C12 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
F3 C18 F2 106.9(7) . . ?
F3 C18 F1 105.8(7) . . ?
F2 C18 F1 99.2(6) . . ?
F3 C18 C16 117.0(4) . . ?
F2 C18 C16 113.4(6) . . ?
F1 C18 C16 112.8(5) . . ?
C20 C19 C10 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C10 C19 H19 119.9 . . ?
C19 C20 C21 120.1(3) . . ?
C19 C20 C23 127.5(3) . . ?
C21 C20 C23 112.3(3) . . ?
C22 C21 C20 121.1(3) . . ?
C22 C21 C24 127.0(3) . . ?
C20 C21 C24 111.9(3) . . ?
C21 C22 C9 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C9 C22 H22 119.7 . . ?
C30 C23 C20 107.1(3) . . ?
C30 C23 C36 107.6(3) . . ?
C20 C23 C36 104.2(3) . . ?
C30 C23 H23 112.5 . . ?
C20 C23 H23 112.5 . . ?
C36 C23 H23 112.5 . . ?
C31 C24 C25 107.0(3) . . ?
C31 C24 C21 104.6(3) . . ?
C25 C24 C21 107.1(3) . . ?
C31 C24 H24 112.5 . . ?
C25 C24 H24 112.5 . . ?
C21 C24 H24 112.5 . . ?
C26 C25 C30 120.4(4) . . ?
C26 C25 C24 126.8(4) . . ?
C30 C25 C24 112.8(4) . . ?
C25 C26 C27 119.7(6) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 119.6(6) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 121.7(6) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C30 119.2(6) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C29 C30 C25 119.3(5) . . ?
C29 C30 C23 127.4(5) . . ?
C25 C30 C23 113.2(4) . . ?
C32 C31 C36 120.3(4) . . ?
C32 C31 C24 126.2(4) . . ?
C36 C31 C24 113.5(4) . . ?
C31 C32 C33 119.0(5) . . ?
C31 C32 H32 120.5 . . ?
C33 C32 H32 120.5 . . ?
C34 C33 C32 120.4(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 121.2(5) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 118.3(5) . . ?
C36 C35 H35 120.8 . . ?
C34 C35 H35 120.8 . . ?
C35 C36 C31 120.7(5) . . ?
C35 C36 C23 127.9(4) . . ?
C31 C36 C23 111.3(3) . . ?

_refine_diff_density_max         0.968
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_200910tbh_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2132297'
loop_
_audit_author_name
_audit_author_address
'Bihai Tong' 'Anhui University of Technology'
_audit_update_record             
;
2022-01-04 deposited with the CCDC.	2022-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C108 H57 F18 Ir N6'
_chemical_formula_sum            'C108 H57 F18 Ir N6'
_chemical_formula_weight         1972.79

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.492(4)
_cell_length_b                   23.882(6)
_cell_length_c                   27.611(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.240(5)
_cell_angle_gamma                90
_cell_volume                     10188(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2072
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      15.67

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_F_000             3944
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.391
_shelx_estimated_absorpt_T_min   0.722
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53030
_diffrn_reflns_av_unetI/netI     0.1733
_diffrn_reflns_av_R_equivalents  0.1454
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.053
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             17865
_reflns_number_gt                8391
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0100P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17865
_refine_ls_number_parameters     1198
_refine_ls_number_restraints     1392
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1078
_refine_ls_goodness_of_fit_ref   0.940
_refine_ls_restrained_S_all      0.922
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.28045(2) 0.33355(2) 0.16333(2) 0.04343(11) Uani 1 1 d . U . . .
F1 F 0.7069(9) 0.1266(5) 0.0481(5) 0.313(6) Uani 1 1 d . U . . .
F2 F 0.7863(5) 0.1807(4) 0.0277(4) 0.238(5) Uani 1 1 d . U . . .
F3 F 0.7041(6) 0.1411(4) -0.0221(3) 0.249(5) Uani 1 1 d . U . . .
F4 F -0.0422(5) 0.4580(3) 0.1622(4) 0.228(5) Uani 1 1 d . U . . .
F5 F 0.0340(5) 0.5162(4) 0.1944(3) 0.211(4) Uani 1 1 d . U . . .
F6 F -0.0172(6) 0.5327(4) 0.1312(3) 0.230(4) Uani 1 1 d . U . . .
F7 F 0.3549(6) 0.1096(4) -0.1318(3) 0.206(4) Uani 1 1 d . U . . .
F8 F 0.4511(5) 0.1641(5) -0.1127(2) 0.225(5) Uani 1 1 d . U . . .
F9 F 0.3387(6) 0.1872(4) -0.1528(2) 0.187(4) Uani 1 1 d . U . . .
F10 F 0.1451(5) 0.3825(4) 0.3436(3) 0.201(4) Uani 1 1 d . U . . .
F11 F 0.0868(7) 0.3156(4) 0.3609(2) 0.220(4) Uani 1 1 d . U . . .
F12 F 0.0169(5) 0.3730(4) 0.3262(3) 0.219(5) Uani 1 1 d . U . . .
F13 F 0.4757(6) -0.0292(3) 0.0469(3) 0.187(3) Uani 1 1 d . U . . .
F14 F 0.3945(4) -0.0575(2) 0.0979(2) 0.126(2) Uani 1 1 d . U . . .
F15 F 0.3419(6) -0.0141(3) 0.0394(3) 0.209(4) Uani 1 1 d . U . . .
F16 F 0.4290(7) 0.5573(2) 0.2514(4) 0.211(4) Uani 1 1 d . U . . .
F17 F 0.3944(6) 0.5344(3) 0.3156(3) 0.176(3) Uani 1 1 d . U . . .
F18 F 0.3043(5) 0.5411(3) 0.2593(4) 0.211(4) Uani 1 1 d . U . . .
N1 N 0.2123(4) 0.2697(2) 0.1245(2) 0.0415(15) Uani 1 1 d . U . . .
N2 N 0.2392(4) 0.2538(2) 0.0810(2) 0.0465(16) Uani 1 1 d . U . . .
N3 N 0.3461(4) 0.3551(2) 0.1025(2) 0.0451(15) Uani 1 1 d . U . . .
N4 N 0.4142(4) 0.3234(2) 0.0916(2) 0.0519(16) Uani 1 1 d . U . . .
N5 N 0.3766(4) 0.2774(2) 0.1874(2) 0.0426(15) Uani 1 1 d . U . . .
N6 N 0.3767(4) 0.2257(2) 0.1671(2) 0.0482(16) Uani 1 1 d . U . . .
C1 C 0.3406(5) 0.4367(3) 0.2230(3) 0.054(2) Uani 1 1 d . U . . .
H1 H 0.292871 0.456002 0.209076 0.065 Uiso 1 1 calc R U . . .
C2 C 0.3544(5) 0.3822(3) 0.2085(2) 0.0415(18) Uani 1 1 d . U . . .
C3 C 0.4311(5) 0.3567(3) 0.2288(3) 0.0443(18) Uani 1 1 d . U . . .
C4 C 0.4837(5) 0.3823(3) 0.2664(3) 0.051(2) Uani 1 1 d . U . . .
H4 H 0.530068 0.363086 0.281966 0.061 Uiso 1 1 calc R U . . .
C5 C 0.4652(5) 0.4355(3) 0.2795(3) 0.061(2) Uani 1 1 d . U . . .
H5 H 0.500265 0.453338 0.303522 0.074 Uiso 1 1 calc R U . . .
C6 C 0.3946(6) 0.4635(3) 0.2573(3) 0.059(2) Uani 1 1 d . U . . .
C7 C 0.4484(5) 0.3000(3) 0.2105(3) 0.0451(18) Uani 1 1 d . U . . .
C8 C 0.4481(5) 0.1964(3) 0.1693(3) 0.049(2) Uani 1 1 d . U . . .
C9 C 0.5290(5) 0.2161(3) 0.1910(3) 0.0454(18) Uani 1 1 d . U . . .
C10 C 0.5309(5) 0.2715(3) 0.2102(3) 0.0458(18) Uani 1 1 d . U . . .
C11 C 0.6115(5) 0.2950(3) 0.2262(3) 0.051(2) Uani 1 1 d . U . . .
H11 H 0.614048 0.331304 0.238530 0.061 Uiso 1 1 calc R U . . .
C12 C 0.6855(5) 0.2648(3) 0.2237(3) 0.058(2) Uani 1 1 d . U . . .
C13 C 0.6842(5) 0.2091(3) 0.2075(3) 0.060(2) Uani 1 1 d . U . . .
C14 C 0.6081(5) 0.1861(3) 0.1908(3) 0.058(2) Uani 1 1 d . U . . .
H14 H 0.607516 0.149609 0.178913 0.070 Uiso 1 1 calc R U . . .
C15 C 0.7768(5) 0.2860(3) 0.2378(3) 0.064(2) Uani 1 1 d . U . . .
H15 H 0.778282 0.324768 0.249387 0.077 Uiso 1 1 calc R U . . .
C16 C 0.7733(5) 0.1843(3) 0.2079(3) 0.069(2) Uani 1 1 d . U . . .
H16 H 0.771935 0.145307 0.196744 0.083 Uiso 1 1 calc R U . . .
C17 C 0.8140(5) 0.2443(4) 0.2756(3) 0.064(2) Uani 1 1 d . U . . .
C18 C 0.8484(6) 0.2579(4) 0.3221(3) 0.084(3) Uani 1 1 d . U . . .
H18 H 0.847334 0.294730 0.333063 0.101 Uiso 1 1 calc R U . . .
C19 C 0.8847(8) 0.2158(5) 0.3523(4) 0.120(4) Uani 1 1 d . U . . .
H19 H 0.910035 0.224387 0.382925 0.144 Uiso 1 1 calc R U . . .
C20 C 0.8824(8) 0.1627(6) 0.3364(5) 0.131(5) Uani 1 1 d . U . . .
H20 H 0.904564 0.134770 0.357185 0.157 Uiso 1 1 calc R U . . .
C21 C 0.8473(6) 0.1471(4) 0.2888(4) 0.098(3) Uani 1 1 d . U . . .
H21 H 0.847460 0.110163 0.278055 0.117 Uiso 1 1 calc R U . . .
C22 C 0.8135(6) 0.1897(4) 0.2601(3) 0.068(2) Uani 1 1 d . U . . .
C23 C 0.8263(6) 0.2772(4) 0.1929(3) 0.066(2) Uani 1 1 d . U . . .
C24 C 0.8262(6) 0.2212(4) 0.1767(3) 0.071(2) Uani 1 1 d . U . . .
C25 C 0.8691(7) 0.2058(5) 0.1367(4) 0.098(3) Uani 1 1 d . U . . .
H25 H 0.868438 0.168856 0.126139 0.118 Uiso 1 1 calc R U . . .
C26 C 0.9133(8) 0.2467(6) 0.1127(4) 0.117(4) Uani 1 1 d . U . . .
H26 H 0.941938 0.236929 0.085469 0.140 Uiso 1 1 calc R U . . .
C27 C 0.9153(8) 0.3000(6) 0.1281(4) 0.120(4) Uani 1 1 d . U . . .
H27 H 0.945748 0.326341 0.111354 0.144 Uiso 1 1 calc R U . . .
C28 C 0.8736(6) 0.3167(4) 0.1681(4) 0.088(3) Uani 1 1 d . U . . .
H28 H 0.876762 0.353765 0.178466 0.106 Uiso 1 1 calc R U . . .
C29 C 0.3782(5) 0.1021(3) 0.1584(3) 0.062(2) Uani 1 1 d . U . . .
H29 H 0.343274 0.110466 0.183400 0.075 Uiso 1 1 calc R U . . .
C30 C 0.3692(6) 0.0520(3) 0.1341(3) 0.070(2) Uani 1 1 d . U . . .
H30 H 0.327912 0.026333 0.142896 0.084 Uiso 1 1 calc R U . . .
C31 C 0.4208(6) 0.0390(3) 0.0967(3) 0.065(2) Uani 1 1 d . U . . .
C32 C 0.4815(6) 0.0772(3) 0.0831(3) 0.070(2) Uani 1 1 d . U . . .
H32 H 0.516326 0.068869 0.058036 0.084 Uiso 1 1 calc R U . . .
C33 C 0.4903(5) 0.1284(3) 0.1075(3) 0.059(2) Uani 1 1 d . U . . .
H33 H 0.530133 0.154706 0.098175 0.071 Uiso 1 1 calc R U . . .
C34 C 0.4398(5) 0.1398(3) 0.1451(3) 0.052(2) Uani 1 1 d . U . . .
C35 C 0.6415(6) 0.2077(4) 0.0254(3) 0.079(3) Uani 1 1 d . U . . .
C36 C 0.5686(6) 0.2091(4) -0.0058(3) 0.093(3) Uani 1 1 d . U . . .
H36 H 0.562294 0.184224 -0.031761 0.111 Uiso 1 1 calc R U . . .
C37 C 0.5048(6) 0.2475(4) 0.0015(3) 0.079(3) Uani 1 1 d . U . . .
H37 H 0.454487 0.247376 -0.019069 0.095 Uiso 1 1 calc R U . . .
C38 C 0.5132(6) 0.2866(3) 0.0389(3) 0.058(2) Uani 1 1 d . U . . .
C39 C 0.5870(6) 0.2852(4) 0.0701(3) 0.075(3) Uani 1 1 d . U . . .
H39 H 0.593781 0.310497 0.095698 0.090 Uiso 1 1 calc R U . . .
C40 C 0.6504(6) 0.2463(3) 0.0634(3) 0.074(3) Uani 1 1 d . U . . .
H40 H 0.699987 0.245629 0.084564 0.089 Uiso 1 1 calc R U . . .
C41 C 0.4422(5) 0.3263(3) 0.0476(3) 0.0531(19) Uani 1 1 d . U . . .
C42 C 0.4022(6) 0.3607(3) 0.0101(3) 0.059(2) Uani 1 1 d . U . . .
C43 C 0.3273(5) 0.3898(3) 0.0214(3) 0.0528(19) Uani 1 1 d . U . . .
C44 C 0.3043(5) 0.3884(3) 0.0702(3) 0.0475(18) Uani 1 1 d . U . . .
C45 C 0.4332(6) 0.3654(4) -0.0369(3) 0.075(3) Uani 1 1 d . U . . .
H45 H 0.484773 0.348414 -0.043965 0.090 Uiso 1 1 calc R U . . .
C46 C 0.3863(7) 0.3948(4) -0.0707(3) 0.073(2) Uani 1 1 d . U . . .
C47 C 0.3038(6) 0.4173(3) -0.0620(3) 0.064(2) Uani 1 1 d . U . . .
C48 C 0.2732(6) 0.4167(3) -0.0173(3) 0.060(2) Uani 1 1 d . U . . .
H48 H 0.220193 0.432651 -0.011598 0.072 Uiso 1 1 calc R U . . .
C49 C 0.4101(7) 0.4045(4) -0.1241(3) 0.096(3) Uani 1 1 d . U . . .
H49 H 0.467508 0.390551 -0.130753 0.115 Uiso 1 1 calc R U . . .
C50 C 0.2550(6) 0.4426(4) -0.1067(3) 0.078(2) Uani 1 1 d . U . . .
H50 H 0.196719 0.455652 -0.100908 0.093 Uiso 1 1 calc R U . . .
C51 C 0.3981(8) 0.4682(5) -0.1319(3) 0.089(3) Uani 1 1 d . U . . .
C52 C 0.4639(9) 0.5019(6) -0.1468(4) 0.150(5) Uani 1 1 d . U . . .
H52 H 0.517751 0.487592 -0.153116 0.180 Uiso 1 1 calc R U . . .
C53 C 0.4443(11) 0.5593(7) -0.1518(6) 0.163(6) Uani 1 1 d . U . . .
H53 H 0.487094 0.584661 -0.158992 0.195 Uiso 1 1 calc R U . . .
C54 C 0.3604(11) 0.5780(6) -0.1459(5) 0.149(5) Uani 1 1 d . U . . .
H54 H 0.348063 0.615532 -0.152236 0.179 Uiso 1 1 calc R U . . .
C55 C 0.2935(8) 0.5441(4) -0.1311(3) 0.108(3) Uani 1 1 d . U . . .
H55 H 0.239276 0.558540 -0.125741 0.129 Uiso 1 1 calc R U . . .
C56 C 0.3127(8) 0.4879(4) -0.1250(3) 0.085(3) Uani 1 1 d . U . . .
C57 C 0.3350(9) 0.3759(4) -0.1543(4) 0.102(3) Uani 1 1 d . U . . .
C58 C 0.3438(10) 0.3332(5) -0.1875(4) 0.141(5) Uani 1 1 d . U . . .
H58 H 0.398098 0.319363 -0.193457 0.170 Uiso 1 1 calc R U . . .
C59 C 0.2709(13) 0.3119(6) -0.2110(6) 0.173(6) Uani 1 1 d . U . . .
H59 H 0.275103 0.283826 -0.234091 0.208 Uiso 1 1 calc R U . . .
C60 C 0.1906(12) 0.3319(7) -0.2008(6) 0.171(6) Uani 1 1 d . U . . .
H60 H 0.141387 0.315800 -0.216370 0.205 Uiso 1 1 calc R U . . .
C61 C 0.1809(9) 0.3752(5) -0.1683(4) 0.128(4) Uani 1 1 d . U . . .
H61 H 0.126579 0.388755 -0.161950 0.154 Uiso 1 1 calc R U . . .
C62 C 0.2562(9) 0.3972(4) -0.1456(4) 0.093(3) Uani 1 1 d . U . . .
C63 C 0.2319(5) 0.4191(3) 0.0914(3) 0.055(2) Uani 1 1 d . U . . .
C64 C 0.1931(6) 0.4683(3) 0.0728(3) 0.080(3) Uani 1 1 d . U . . .
H64 H 0.214438 0.484875 0.045591 0.097 Uiso 1 1 calc R U . . .
C65 C 0.1246(7) 0.4928(4) 0.0933(3) 0.085(3) Uani 1 1 d . U . . .
H65 H 0.099148 0.525383 0.080565 0.102 Uiso 1 1 calc R U . . .
C66 C 0.0954(6) 0.4675(4) 0.1333(3) 0.071(2) Uani 1 1 d . U . . .
C67 C 0.1338(5) 0.4206(3) 0.1535(3) 0.055(2) Uani 1 1 d . U . . .
H67 H 0.111605 0.405222 0.180918 0.066 Uiso 1 1 calc R U . . .
C68 C 0.2049(5) 0.3951(3) 0.1346(3) 0.0456(18) Uani 1 1 d . U . . .
C69 C 0.3263(6) 0.1707(4) -0.0705(3) 0.071(2) Uani 1 1 d . U . . .
C70 C 0.3386(6) 0.1332(4) -0.0328(3) 0.077(3) Uani 1 1 d . U . . .
H70 H 0.371969 0.101309 -0.036317 0.093 Uiso 1 1 calc R U . . .
C71 C 0.3007(6) 0.1433(3) 0.0112(3) 0.064(2) Uani 1 1 d . U . . .
H71 H 0.307387 0.117671 0.036542 0.077 Uiso 1 1 calc R U . . .
C72 C 0.2530(5) 0.1920(3) 0.0161(3) 0.049(2) Uani 1 1 d . U . . .
C73 C 0.2439(6) 0.2300(4) -0.0210(3) 0.078(3) Uani 1 1 d . U . . .
H73 H 0.213806 0.263123 -0.017001 0.094 Uiso 1 1 calc R U . . .
C74 C 0.2799(6) 0.2188(4) -0.0647(3) 0.080(3) Uani 1 1 d . U . . .
H74 H 0.272279 0.244179 -0.090230 0.096 Uiso 1 1 calc R U . . .
C75 C 0.2176(5) 0.2038(3) 0.0629(3) 0.0472(19) Uani 1 1 d . U . . .
C76 C 0.1666(5) 0.1658(3) 0.0894(2) 0.0496(19) Uani 1 1 d . U . . .
C77 C 0.1386(5) 0.1833(3) 0.1348(3) 0.049(2) Uani 1 1 d . U . . .
C78 C 0.1604(5) 0.2391(3) 0.1498(3) 0.0427(18) Uani 1 1 d . U . . .
C79 C 0.0980(5) 0.1454(3) 0.1645(3) 0.061(2) Uani 1 1 d . U . . .
H79 H 0.082066 0.156309 0.194876 0.073 Uiso 1 1 calc R U . . .
C80 C 0.0823(5) 0.0922(3) 0.1481(3) 0.058(2) Uani 1 1 d . U . . .
C81 C 0.1053(6) 0.0738(3) 0.1020(3) 0.062(2) Uani 1 1 d . U . . .
C82 C 0.1463(5) 0.1108(3) 0.0733(3) 0.060(2) Uani 1 1 d . U . . .
H82 H 0.161093 0.099436 0.042744 0.072 Uiso 1 1 calc R U . . .
C83 C 0.0828(6) 0.0127(3) 0.0905(3) 0.071(2) Uani 1 1 d . U . . .
H83 H 0.098018 0.000134 0.058409 0.085 Uiso 1 1 calc R U . . .
C84 C 0.0399(6) 0.0459(3) 0.1762(3) 0.074(2) Uani 1 1 d . U . . .
H84 H 0.024037 0.057849 0.208377 0.089 Uiso 1 1 calc R U . . .
C85 C 0.1283(7) -0.0194(4) 0.1332(4) 0.080(3) Uani 1 1 d . U . . .
C86 C 0.1908(7) -0.0608(4) 0.1277(4) 0.104(3) Uani 1 1 d . U . . .
H86 H 0.202873 -0.074015 0.097245 0.125 Uiso 1 1 calc R U . . .
C87 C 0.2346(9) -0.0815(5) 0.1708(5) 0.127(4) Uani 1 1 d . U . . .
H87 H 0.276980 -0.108789 0.168636 0.152 Uiso 1 1 calc R U . . .
C88 C 0.2158(9) -0.0619(5) 0.2161(5) 0.132(4) Uani 1 1 d . U . . .
H88 H 0.246350 -0.075321 0.243934 0.158 Uiso 1 1 calc R U . . .
C89 C 0.1511(8) -0.0221(4) 0.2196(4) 0.107(3) Uani 1 1 d . U . . .
H89 H 0.137752 -0.009889 0.250116 0.128 Uiso 1 1 calc R U . . .
C90 C 0.1056(7) 0.0000(4) 0.1782(4) 0.083(3) Uani 1 1 d . U . . .
C91 C -0.0365(7) 0.0266(3) 0.1433(4) 0.082(3) Uani 1 1 d . U . . .
C92 C -0.1239(8) 0.0275(4) 0.1545(4) 0.109(4) Uani 1 1 d . U . . .
H92 H -0.139316 0.039705 0.184672 0.131 Uiso 1 1 calc R U . . .
C93 C -0.1858(9) 0.0097(5) 0.1193(6) 0.133(4) Uani 1 1 d . U . . .
H93 H -0.243866 0.009861 0.125710 0.160 Uiso 1 1 calc R U . . .
C94 C -0.1621(10) -0.0084(5) 0.0746(5) 0.140(5) Uani 1 1 d . U . . .
H94 H -0.204544 -0.021082 0.051578 0.168 Uiso 1 1 calc R U . . .
C95 C -0.0768(8) -0.0081(4) 0.0634(4) 0.114(4) Uani 1 1 d . U . . .
H95 H -0.062104 -0.019388 0.032897 0.137 Uiso 1 1 calc R U . . .
C96 C -0.0130(7) 0.0094(3) 0.0981(4) 0.084(3) Uani 1 1 d . U . . .
C97 C 0.1368(5) 0.2674(3) 0.1953(3) 0.0436(18) Uani 1 1 d . U . . .
C98 C 0.0632(5) 0.2556(3) 0.2190(3) 0.054(2) Uani 1 1 d . U . . .
H98 H 0.024851 0.228246 0.206579 0.064 Uiso 1 1 calc R U . . .
C99 C 0.0462(5) 0.2837(3) 0.2607(3) 0.062(2) Uani 1 1 d . U . . .
H99 H -0.003968 0.276354 0.276174 0.074 Uiso 1 1 calc R U . . .
C100 C 0.1055(5) 0.3236(3) 0.2794(3) 0.056(2) Uani 1 1 d . U . . .
C101 C 0.1768(5) 0.3373(3) 0.2545(3) 0.056(2) Uani 1 1 d . U . . .
H101 H 0.214074 0.365164 0.266859 0.067 Uiso 1 1 calc R U . . .
C102 C 0.1945(5) 0.3108(3) 0.2116(3) 0.0441(17) Uani 1 1 d . U . . .
C103 C 0.0867(9) 0.3532(6) 0.3233(4) 0.114(4) Uani 1 1 d . U . . .
C104 C 0.3724(9) 0.1626(7) -0.1161(4) 0.116(4) Uani 1 1 d . U . . .
C105 C 0.4102(9) -0.0149(5) 0.0698(5) 0.102(3) Uani 1 1 d . U . . .
C106 C 0.3760(8) 0.5225(4) 0.2703(5) 0.095(3) Uani 1 1 d . U . . .
C107 C 0.0152(9) 0.4885(5) 0.1524(6) 0.117(4) Uani 1 1 d . U . . .
C108 C 0.7131(10) 0.1699(6) 0.0122(6) 0.156(5) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir01 C2 2.001(6) . ?
Ir01 C68 2.004(7) . ?
Ir01 C102 2.026(7) . ?
Ir01 N5 2.077(5) . ?
Ir01 N3 2.091(6) . ?
Ir01 N1 2.102(5) . ?
F1 C108 1.440(18) . ?
F2 C108 1.210(14) . ?
F3 C108 1.171(12) . ?
F4 C107 1.196(13) . ?
F5 C107 1.348(14) . ?
F6 C107 1.289(12) . ?
F7 C104 1.357(14) . ?
F8 C104 1.216(12) . ?
F9 C104 1.252(13) . ?
F10 C103 1.245(12) . ?
F11 C103 1.370(14) . ?
F12 C103 1.188(13) . ?
F13 C105 1.280(13) . ?
F14 C105 1.312(12) . ?
F15 C105 1.301(13) . ?
F16 C106 1.304(13) . ?
F17 C106 1.294(11) . ?
F18 C106 1.213(11) . ?
N1 C78 1.324(8) . ?
N1 N2 1.356(7) . ?
N2 C75 1.328(8) . ?
N3 C44 1.328(8) . ?
N3 N4 1.350(7) . ?
N4 C41 1.320(9) . ?
N5 C7 1.353(8) . ?
N5 N6 1.354(7) . ?
N6 C8 1.307(8) . ?
C1 C6 1.374(9) . ?
C1 C2 1.385(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.414(9) . ?
C3 C4 1.410(8) . ?
C3 C7 1.477(9) . ?
C4 C5 1.357(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.385(10) . ?
C5 H5 0.9300 . ?
C6 C106 1.487(11) . ?
C7 C10 1.449(9) . ?
C8 C9 1.428(9) . ?
C8 C34 1.507(9) . ?
C9 C14 1.421(9) . ?
C9 C10 1.426(9) . ?
C10 C11 1.410(9) . ?
C11 C12 1.361(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.404(9) . ?
C12 C15 1.526(10) . ?
C13 C14 1.350(9) . ?
C13 C16 1.502(10) . ?
C14 H14 0.9300 . ?
C15 C23 1.519(11) . ?
C15 C17 1.524(10) . ?
C15 H15 0.9800 . ?
C16 C24 1.516(11) . ?
C16 C22 1.533(10) . ?
C16 H16 0.9800 . ?
C17 C22 1.372(10) . ?
C17 C18 1.392(10) . ?
C18 C19 1.397(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.340(14) . ?
C19 H19 0.9300 . ?
C20 C21 1.433(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(10) . ?
C21 H21 0.9300 . ?
C23 C28 1.404(11) . ?
C23 C24 1.410(11) . ?
C24 C25 1.379(12) . ?
C25 C26 1.389(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.342(14) . ?
C26 H26 0.9300 . ?
C27 C28 1.379(14) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.374(9) . ?
C29 C34 1.382(10) . ?
C29 H29 0.9300 . ?
C30 C31 1.388(11) . ?
C30 H30 0.9300 . ?
C31 C32 1.382(11) . ?
C31 C105 1.489(12) . ?
C32 C33 1.397(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.374(10) . ?
C33 H33 0.9300 . ?
C35 C36 1.369(11) . ?
C35 C40 1.396(10) . ?
C35 C108 1.495(14) . ?
C36 C37 1.376(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.391(10) . ?
C37 H37 0.9300 . ?
C38 C39 1.379(10) . ?
C38 C41 1.485(10) . ?
C39 C40 1.374(10) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C41 C42 1.427(9) . ?
C42 C43 1.407(10) . ?
C42 C45 1.421(10) . ?
C43 C44 1.421(10) . ?
C43 C48 1.457(9) . ?
C44 C63 1.495(10) . ?
C45 C46 1.338(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.423(11) . ?
C46 C49 1.563(11) . ?
C47 C48 1.353(10) . ?
C47 C50 1.525(10) . ?
C48 H48 0.9300 . ?
C49 C57 1.540(13) . ?
C49 C51 1.546(12) . ?
C49 H49 0.9800 . ?
C50 C56 1.514(12) . ?
C50 C62 1.526(12) . ?
C50 H50 0.9800 . ?
C51 C52 1.386(13) . ?
C51 C56 1.431(13) . ?
C52 C53 1.408(17) . ?
C52 H52 0.9300 . ?
C53 C54 1.395(18) . ?
C53 H53 0.9300 . ?
C54 C55 1.399(15) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(12) . ?
C55 H55 0.9300 . ?
C57 C62 1.360(14) . ?
C57 C58 1.384(13) . ?
C58 C59 1.359(17) . ?
C58 H58 0.9300 . ?
C59 C60 1.38(2) . ?
C59 H59 0.9300 . ?
C60 C61 1.385(17) . ?
C60 H60 0.9300 . ?
C61 C62 1.388(13) . ?
C61 H61 0.9300 . ?
C63 C64 1.401(9) . ?
C63 C68 1.415(9) . ?
C64 C65 1.370(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.365(11) . ?
C65 H65 0.9300 . ?
C66 C67 1.367(9) . ?
C66 C107 1.474(13) . ?
C67 C68 1.394(9) . ?
C67 H67 0.9300 . ?
C69 C74 1.370(11) . ?
C69 C70 1.376(11) . ?
C69 C104 1.507(13) . ?
C70 C71 1.407(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.389(10) . ?
C71 H71 0.9300 . ?
C72 C73 1.367(9) . ?
C72 C75 1.468(10) . ?
C73 C74 1.392(10) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C75 C76 1.439(9) . ?
C76 C82 1.415(9) . ?
C76 C77 1.418(9) . ?
C77 C79 1.402(9) . ?
C77 C78 1.427(9) . ?
C78 C97 1.496(9) . ?
C79 C80 1.364(9) . ?
C79 H79 0.9300 . ?
C80 C81 1.417(10) . ?
C80 C84 1.527(10) . ?
C81 C82 1.373(10) . ?
C81 C83 1.529(10) . ?
C82 H82 0.9300 . ?
C83 C96 1.517(12) . ?
C83 C85 1.536(11) . ?
C83 H83 0.9800 . ?
C84 C90 1.494(12) . ?
C84 C91 1.511(12) . ?
C84 H84 0.9800 . ?
C85 C90 1.394(12) . ?
C85 C86 1.400(12) . ?
C86 C87 1.414(13) . ?
C86 H86 0.9300 . ?
C87 C88 1.386(15) . ?
C87 H87 0.9300 . ?
C88 C89 1.390(14) . ?
C88 H88 0.9300 . ?
C89 C90 1.402(12) . ?
C89 H89 0.9300 . ?
C91 C96 1.387(12) . ?
C91 C92 1.410(13) . ?
C92 C93 1.381(14) . ?
C92 H92 0.9300 . ?
C93 C94 1.383(15) . ?
C93 H93 0.9300 . ?
C94 C95 1.379(15) . ?
C94 H94 0.9300 . ?
C95 C96 1.388(12) . ?
C95 H95 0.9300 . ?
C97 C98 1.386(10) . ?
C97 C102 1.420(9) . ?
C98 C99 1.377(9) . ?
C98 H98 0.9300 . ?
C99 C100 1.395(9) . ?
C99 H99 0.9300 . ?
C100 C101 1.384(10) . ?
C100 C103 1.452(12) . ?
C101 C102 1.388(9) . ?
C101 H101 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Ir01 C68 96.4(3) . . ?
C2 Ir01 C102 96.9(3) . . ?
C68 Ir01 C102 93.7(3) . . ?
C2 Ir01 N5 79.2(3) . . ?
C68 Ir01 N5 169.7(3) . . ?
C102 Ir01 N5 96.1(2) . . ?
C2 Ir01 N3 93.9(3) . . ?
C68 Ir01 N3 78.9(3) . . ?
C102 Ir01 N3 167.5(3) . . ?
N5 Ir01 N3 92.0(2) . . ?
C2 Ir01 N1 168.9(2) . . ?
C68 Ir01 N1 94.2(2) . . ?
C102 Ir01 N1 79.1(3) . . ?
N5 Ir01 N1 90.9(2) . . ?
N3 Ir01 N1 91.4(2) . . ?
C78 N1 N2 123.4(6) . . ?
C78 N1 Ir01 115.7(5) . . ?
N2 N1 Ir01 118.7(5) . . ?
C75 N2 N1 120.0(6) . . ?
C44 N3 N4 122.5(6) . . ?
C44 N3 Ir01 116.4(5) . . ?
N4 N3 Ir01 118.5(5) . . ?
C41 N4 N3 119.4(6) . . ?
C7 N5 N6 122.1(6) . . ?
C7 N5 Ir01 116.0(4) . . ?
N6 N5 Ir01 118.7(4) . . ?
C8 N6 N5 119.8(6) . . ?
C6 C1 C2 122.6(7) . . ?
C6 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 115.7(6) . . ?
C1 C2 Ir01 129.3(6) . . ?
C3 C2 Ir01 115.0(5) . . ?
C4 C3 C2 121.9(7) . . ?
C4 C3 C7 122.7(7) . . ?
C2 C3 C7 115.2(6) . . ?
C5 C4 C3 118.6(7) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 120.7(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 120.0(7) . . ?
C1 C6 C106 119.2(9) . . ?
C5 C6 C106 120.8(9) . . ?
N5 C7 C10 120.4(7) . . ?
N5 C7 C3 111.4(7) . . ?
C10 C7 C3 127.9(7) . . ?
N6 C8 C9 123.7(7) . . ?
N6 C8 C34 114.6(7) . . ?
C9 C8 C34 121.6(7) . . ?
C14 C9 C8 124.2(7) . . ?
C14 C9 C10 118.4(7) . . ?
C8 C9 C10 117.1(7) . . ?
C11 C10 C9 118.7(7) . . ?
C11 C10 C7 124.9(7) . . ?
C9 C10 C7 116.3(7) . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 121.8(7) . . ?
C11 C12 C15 125.5(7) . . ?
C13 C12 C15 112.7(7) . . ?
C14 C13 C12 119.1(8) . . ?
C14 C13 C16 128.3(7) . . ?
C12 C13 C16 112.4(7) . . ?
C13 C14 C9 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C9 C14 H14 119.2 . . ?
C23 C15 C17 106.3(7) . . ?
C23 C15 C12 105.1(7) . . ?
C17 C15 C12 104.8(7) . . ?
C23 C15 H15 113.3 . . ?
C17 C15 H15 113.3 . . ?
C12 C15 H15 113.3 . . ?
C13 C16 C24 107.5(7) . . ?
C13 C16 C22 106.4(7) . . ?
C24 C16 C22 106.6(7) . . ?
C13 C16 H16 112.0 . . ?
C24 C16 H16 112.0 . . ?
C22 C16 H16 112.0 . . ?
C22 C17 C18 120.2(9) . . ?
C22 C17 C15 114.4(8) . . ?
C18 C17 C15 125.4(8) . . ?
C17 C18 C19 119.4(10) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 119.1(12) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 123.1(12) . . ?
C19 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 116.0(10) . . ?
C22 C21 H21 122.0 . . ?
C20 C21 H21 122.0 . . ?
C21 C22 C17 122.2(9) . . ?
C21 C22 C16 126.3(8) . . ?
C17 C22 C16 111.5(8) . . ?
C28 C23 C24 118.0(10) . . ?
C28 C23 C15 128.2(9) . . ?
C24 C23 C15 113.6(8) . . ?
C25 C24 C23 121.2(11) . . ?
C25 C24 C16 127.7(10) . . ?
C23 C24 C16 111.1(9) . . ?
C24 C25 C26 118.6(12) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C27 C26 C25 121.0(13) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C26 C27 C28 121.9(13) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C23 119.2(11) . . ?
C27 C28 H28 120.4 . . ?
C23 C28 H28 120.4 . . ?
C30 C29 C34 119.1(8) . . ?
C30 C29 H29 120.4 . . ?
C34 C29 H29 120.4 . . ?
C29 C30 C31 121.0(8) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C32 C31 C30 119.7(8) . . ?
C32 C31 C105 119.2(10) . . ?
C30 C31 C105 121.0(9) . . ?
C31 C32 C33 119.4(9) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 119.8(8) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C29 120.9(8) . . ?
C33 C34 C8 118.5(8) . . ?
C29 C34 C8 120.4(8) . . ?
C36 C35 C40 119.3(9) . . ?
C36 C35 C108 117.0(10) . . ?
C40 C35 C108 123.2(10) . . ?
C35 C36 C37 119.4(9) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 121.9(9) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C39 C38 C37 118.3(8) . . ?
C39 C38 C41 120.3(8) . . ?
C37 C38 C41 121.2(8) . . ?
C38 C39 C40 120.1(8) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 C35 121.0(8) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
N4 C41 C42 122.9(7) . . ?
N4 C41 C38 114.4(7) . . ?
C42 C41 C38 122.5(7) . . ?
C43 C42 C45 120.2(8) . . ?
C43 C42 C41 116.4(7) . . ?
C45 C42 C41 123.4(8) . . ?
C42 C43 C44 117.8(8) . . ?
C42 C43 C48 119.6(8) . . ?
C44 C43 C48 122.4(8) . . ?
N3 C44 C43 120.5(7) . . ?
N3 C44 C63 112.0(7) . . ?
C43 C44 C63 127.4(7) . . ?
C46 C45 C42 118.4(9) . . ?
C46 C45 H45 120.8 . . ?
C42 C45 H45 120.8 . . ?
C45 C46 C47 121.9(9) . . ?
C45 C46 C49 125.6(9) . . ?
C47 C46 C49 112.4(8) . . ?
C48 C47 C46 122.0(9) . . ?
C48 C47 C50 123.8(9) . . ?
C46 C47 C50 114.2(8) . . ?
C47 C48 C43 116.9(8) . . ?
C47 C48 H48 121.6 . . ?
C43 C48 H48 121.6 . . ?
C57 C49 C51 106.4(8) . . ?
C57 C49 C46 103.0(9) . . ?
C51 C49 C46 104.1(8) . . ?
C57 C49 H49 114.1 . . ?
C51 C49 H49 114.1 . . ?
C46 C49 H49 114.1 . . ?
C56 C50 C62 103.6(8) . . ?
C56 C50 C47 106.5(8) . . ?
C62 C50 C47 104.9(7) . . ?
C56 C50 H50 113.6 . . ?
C62 C50 H50 113.6 . . ?
C47 C50 H50 113.6 . . ?
C52 C51 C56 123.7(12) . . ?
C52 C51 C49 122.1(13) . . ?
C56 C51 C49 114.1(10) . . ?
C51 C52 C53 115.9(15) . . ?
C51 C52 H52 122.0 . . ?
C53 C52 H52 122.0 . . ?
C54 C53 C52 119.7(15) . . ?
C54 C53 H53 120.1 . . ?
C52 C53 H53 120.1 . . ?
C53 C54 C55 124.4(15) . . ?
C53 C54 H54 117.8 . . ?
C55 C54 H54 117.8 . . ?
C56 C55 C54 116.1(13) . . ?
C56 C55 H55 122.0 . . ?
C54 C55 H55 122.0 . . ?
C55 C56 C51 119.8(11) . . ?
C55 C56 C50 127.4(12) . . ?
C51 C56 C50 112.5(9) . . ?
C62 C57 C58 121.8(13) . . ?
C62 C57 C49 112.9(10) . . ?
C58 C57 C49 125.3(13) . . ?
C59 C58 C57 118.2(15) . . ?
C59 C58 H58 120.9 . . ?
C57 C58 H58 120.9 . . ?
C58 C59 C60 120.1(16) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C61 C60 C59 122.2(17) . . ?
C61 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C60 C61 C62 116.6(14) . . ?
C60 C61 H61 121.7 . . ?
C62 C61 H61 121.7 . . ?
C57 C62 C61 120.9(12) . . ?
C57 C62 C50 116.7(11) . . ?
C61 C62 C50 122.2(13) . . ?
C64 C63 C68 120.4(8) . . ?
C64 C63 C44 125.6(8) . . ?
C68 C63 C44 114.0(7) . . ?
C65 C64 C63 122.0(9) . . ?
C65 C64 H64 119.0 . . ?
C63 C64 H64 119.0 . . ?
C66 C65 C64 117.3(9) . . ?
C66 C65 H65 121.3 . . ?
C64 C65 H65 121.3 . . ?
C65 C66 C67 122.2(9) . . ?
C65 C66 C107 118.5(9) . . ?
C67 C66 C107 119.1(9) . . ?
C66 C67 C68 122.6(8) . . ?
C66 C67 H67 118.7 . . ?
C68 C67 H67 118.7 . . ?
C67 C68 C63 115.3(7) . . ?
C67 C68 Ir01 128.9(6) . . ?
C63 C68 Ir01 115.5(6) . . ?
C74 C69 C70 120.2(9) . . ?
C74 C69 C104 119.4(11) . . ?
C70 C69 C104 120.1(11) . . ?
C69 C70 C71 119.8(9) . . ?
C69 C70 H70 120.1 . . ?
C71 C70 H70 120.1 . . ?
C72 C71 C70 119.1(8) . . ?
C72 C71 H71 120.5 . . ?
C70 C71 H71 120.5 . . ?
C73 C72 C71 120.5(8) . . ?
C73 C72 C75 120.5(7) . . ?
C71 C72 C75 118.9(7) . . ?
C72 C73 C74 119.8(9) . . ?
C72 C73 H73 120.1 . . ?
C74 C73 H73 120.1 . . ?
C69 C74 C73 120.5(9) . . ?
C69 C74 H74 119.8 . . ?
C73 C74 H74 119.8 . . ?
N2 C75 C76 120.6(7) . . ?
N2 C75 C72 113.8(7) . . ?
C76 C75 C72 125.6(7) . . ?
C82 C76 C77 118.5(7) . . ?
C82 C76 C75 122.8(7) . . ?
C77 C76 C75 118.6(7) . . ?
C79 C77 C76 120.3(7) . . ?
C79 C77 C78 122.6(7) . . ?
C76 C77 C78 116.8(7) . . ?
N1 C78 C77 120.2(7) . . ?
N1 C78 C97 112.8(6) . . ?
C77 C78 C97 126.8(7) . . ?
C80 C79 C77 119.0(7) . . ?
C80 C79 H79 120.5 . . ?
C77 C79 H79 120.5 . . ?
C79 C80 C81 122.4(8) . . ?
C79 C80 C84 125.3(8) . . ?
C81 C80 C84 112.3(7) . . ?
C82 C81 C80 118.6(7) . . ?
C82 C81 C83 127.0(8) . . ?
C80 C81 C83 114.4(7) . . ?
C81 C82 C76 121.1(7) . . ?
C81 C82 H82 119.5 . . ?
C76 C82 H82 119.5 . . ?
C96 C83 C81 103.4(7) . . ?
C96 C83 C85 105.3(8) . . ?
C81 C83 C85 103.4(6) . . ?
C96 C83 H83 114.4 . . ?
C81 C83 H83 114.4 . . ?
C85 C83 H83 114.4 . . ?
C90 C84 C91 107.4(8) . . ?
C90 C84 C80 103.4(8) . . ?
C91 C84 C80 105.2(7) . . ?
C90 C84 H84 113.4 . . ?
C91 C84 H84 113.4 . . ?
C80 C84 H84 113.4 . . ?
C90 C85 C86 123.7(11) . . ?
C90 C85 C83 112.7(9) . . ?
C86 C85 C83 123.4(10) . . ?
C85 C86 C87 116.6(12) . . ?
C85 C86 H86 121.7 . . ?
C87 C86 H86 121.7 . . ?
C88 C87 C86 121.4(13) . . ?
C88 C87 H87 119.3 . . ?
C86 C87 H87 119.3 . . ?
C87 C88 C89 119.6(13) . . ?
C87 C88 H88 120.2 . . ?
C89 C88 H88 120.2 . . ?
C88 C89 C90 121.5(12) . . ?
C88 C89 H89 119.2 . . ?
C90 C89 H89 119.2 . . ?
C85 C90 C89 117.1(11) . . ?
C85 C90 C84 115.4(9) . . ?
C89 C90 C84 127.3(10) . . ?
C96 C91 C92 121.5(11) . . ?
C96 C91 C84 112.7(10) . . ?
C92 C91 C84 125.8(11) . . ?
C93 C92 C91 117.9(12) . . ?
C93 C92 H92 121.1 . . ?
C91 C92 H92 121.1 . . ?
C94 C93 C92 120.6(15) . . ?
C94 C93 H93 119.7 . . ?
C92 C93 H93 119.7 . . ?
C95 C94 C93 121.2(14) . . ?
C95 C94 H94 119.4 . . ?
C93 C94 H94 119.4 . . ?
C94 C95 C96 119.5(13) . . ?
C94 C95 H95 120.2 . . ?
C96 C95 H95 120.2 . . ?
C91 C96 C95 119.2(12) . . ?
C91 C96 C83 115.8(10) . . ?
C95 C96 C83 125.0(10) . . ?
C98 C97 C102 121.3(7) . . ?
C98 C97 C78 124.4(7) . . ?
C102 C97 C78 114.2(7) . . ?
C99 C98 C97 120.7(8) . . ?
C99 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
C98 C99 C100 118.8(8) . . ?
C98 C99 H99 120.6 . . ?
C100 C99 H99 120.6 . . ?
C101 C100 C99 120.4(7) . . ?
C101 C100 C103 121.2(9) . . ?
C99 C100 C103 118.3(9) . . ?
C100 C101 C102 122.2(8) . . ?
C100 C101 H101 118.9 . . ?
C102 C101 H101 118.9 . . ?
C101 C102 C97 116.4(7) . . ?
C101 C102 Ir01 128.3(6) . . ?
C97 C102 Ir01 114.6(5) . . ?
F12 C103 F10 112.3(12) . . ?
F12 C103 F11 99.2(12) . . ?
F10 C103 F11 93.9(10) . . ?
F12 C103 C100 119.4(11) . . ?
F10 C103 C100 117.8(12) . . ?
F11 C103 C100 108.9(11) . . ?
F8 C104 F9 113.8(14) . . ?
F8 C104 F7 103.1(13) . . ?
F9 C104 F7 96.9(10) . . ?
F8 C104 C69 117.7(10) . . ?
F9 C104 C69 114.9(12) . . ?
F7 C104 C69 107.0(12) . . ?
F13 C105 F15 108.7(12) . . ?
F13 C105 F14 105.9(11) . . ?
F15 C105 F14 102.5(11) . . ?
F13 C105 C31 114.4(11) . . ?
F15 C105 C31 111.2(10) . . ?
F14 C105 C31 113.2(10) . . ?
F18 C106 F17 107.0(11) . . ?
F18 C106 F16 105.1(11) . . ?
F17 C106 F16 98.4(9) . . ?
F18 C106 C6 118.5(9) . . ?
F17 C106 C6 114.0(10) . . ?
F16 C106 C6 111.6(10) . . ?
F4 C107 F6 109.2(13) . . ?
F4 C107 F5 102.8(13) . . ?
F6 C107 F5 92.4(10) . . ?
F4 C107 C66 122.2(11) . . ?
F6 C107 C66 115.3(11) . . ?
F5 C107 C66 109.9(12) . . ?
F3 C108 F2 117.5(16) . . ?
F3 C108 F1 97.2(13) . . ?
F2 C108 F1 91.0(12) . . ?
F3 C108 C35 120.4(12) . . ?
F2 C108 C35 118.6(12) . . ?
F1 C108 C35 100.3(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C78 N1 N2 C75 -4.1(10) . . . . ?
Ir01 N1 N2 C75 158.4(5) . . . . ?
C44 N3 N4 C41 1.6(10) . . . . ?
Ir01 N3 N4 C41 162.3(5) . . . . ?
C7 N5 N6 C8 -0.7(10) . . . . ?
Ir01 N5 N6 C8 158.1(6) . . . . ?
C6 C1 C2 C3 -4.0(11) . . . . ?
C6 C1 C2 Ir01 175.1(6) . . . . ?
C1 C2 C3 C4 8.4(11) . . . . ?
Ir01 C2 C3 C4 -170.7(5) . . . . ?
C1 C2 C3 C7 -175.9(6) . . . . ?
Ir01 C2 C3 C7 4.9(8) . . . . ?
C2 C3 C4 C5 -7.6(11) . . . . ?
C7 C3 C4 C5 177.1(7) . . . . ?
C3 C4 C5 C6 1.9(12) . . . . ?
C2 C1 C6 C5 -1.3(13) . . . . ?
C2 C1 C6 C106 178.9(9) . . . . ?
C4 C5 C6 C1 2.4(13) . . . . ?
C4 C5 C6 C106 -177.8(9) . . . . ?
N6 N5 C7 C10 6.1(10) . . . . ?
Ir01 N5 C7 C10 -153.2(5) . . . . ?
N6 N5 C7 C3 179.5(6) . . . . ?
Ir01 N5 C7 C3 20.2(7) . . . . ?
C4 C3 C7 N5 159.3(7) . . . . ?
C2 C3 C7 N5 -16.4(9) . . . . ?
C4 C3 C7 C10 -27.9(11) . . . . ?
C2 C3 C7 C10 156.4(7) . . . . ?
N5 N6 C8 C9 -1.7(12) . . . . ?
N5 N6 C8 C34 -179.6(6) . . . . ?
N6 C8 C9 C14 -175.9(8) . . . . ?
C34 C8 C9 C14 1.9(12) . . . . ?
N6 C8 C9 C10 -1.4(11) . . . . ?
C34 C8 C9 C10 176.3(7) . . . . ?
C14 C9 C10 C11 2.9(11) . . . . ?
C8 C9 C10 C11 -171.9(7) . . . . ?
C14 C9 C10 C7 -178.8(7) . . . . ?
C8 C9 C10 C7 6.4(10) . . . . ?
N5 C7 C10 C11 169.4(7) . . . . ?
C3 C7 C10 C11 -2.8(12) . . . . ?
N5 C7 C10 C9 -8.8(10) . . . . ?
C3 C7 C10 C9 178.9(7) . . . . ?
C9 C10 C11 C12 -0.8(11) . . . . ?
C7 C10 C11 C12 -179.0(8) . . . . ?
C10 C11 C12 C13 -3.0(13) . . . . ?
C10 C11 C12 C15 177.4(7) . . . . ?
C11 C12 C13 C14 4.7(13) . . . . ?
C15 C12 C13 C14 -175.7(8) . . . . ?
C11 C12 C13 C16 -179.9(8) . . . . ?
C15 C12 C13 C16 -0.3(11) . . . . ?
C12 C13 C14 C9 -2.5(13) . . . . ?
C16 C13 C14 C9 -177.0(8) . . . . ?
C8 C9 C14 C13 173.2(8) . . . . ?
C10 C9 C14 C13 -1.2(12) . . . . ?
C11 C12 C15 C23 -124.1(9) . . . . ?
C13 C12 C15 C23 56.3(9) . . . . ?
C11 C12 C15 C17 124.0(9) . . . . ?
C13 C12 C15 C17 -55.6(9) . . . . ?
C14 C13 C16 C24 118.0(10) . . . . ?
C12 C13 C16 C24 -56.9(10) . . . . ?
C14 C13 C16 C22 -128.1(9) . . . . ?
C12 C13 C16 C22 57.0(10) . . . . ?
C23 C15 C17 C22 -54.3(10) . . . . ?
C12 C15 C17 C22 56.7(10) . . . . ?
C23 C15 C17 C18 124.2(9) . . . . ?
C12 C15 C17 C18 -124.8(9) . . . . ?
C22 C17 C18 C19 1.9(14) . . . . ?
C15 C17 C18 C19 -176.6(9) . . . . ?
C17 C18 C19 C20 -2.6(18) . . . . ?
C18 C19 C20 C21 3(2) . . . . ?
C19 C20 C21 C22 -1.6(19) . . . . ?
C20 C21 C22 C17 0.8(15) . . . . ?
C20 C21 C22 C16 179.2(10) . . . . ?
C18 C17 C22 C21 -1.0(15) . . . . ?
C15 C17 C22 C21 177.6(8) . . . . ?
C18 C17 C22 C16 -179.7(8) . . . . ?
C15 C17 C22 C16 -1.0(11) . . . . ?
C13 C16 C22 C21 124.9(10) . . . . ?
C24 C16 C22 C21 -120.6(10) . . . . ?
C13 C16 C22 C17 -56.5(10) . . . . ?
C24 C16 C22 C17 58.0(10) . . . . ?
C17 C15 C23 C28 -123.3(9) . . . . ?
C12 C15 C23 C28 125.9(9) . . . . ?
C17 C15 C23 C24 53.5(9) . . . . ?
C12 C15 C23 C24 -57.3(9) . . . . ?
C28 C23 C24 C25 -1.9(13) . . . . ?
C15 C23 C24 C25 -179.1(8) . . . . ?
C28 C23 C24 C16 179.1(7) . . . . ?
C15 C23 C24 C16 2.0(10) . . . . ?
C13 C16 C24 C25 -123.1(10) . . . . ?
C22 C16 C24 C25 123.1(9) . . . . ?
C13 C16 C24 C23 55.7(9) . . . . ?
C22 C16 C24 C23 -58.1(9) . . . . ?
C23 C24 C25 C26 0.4(14) . . . . ?
C16 C24 C25 C26 179.2(9) . . . . ?
C24 C25 C26 C27 0.7(18) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C26 C27 C28 C23 -1.2(18) . . . . ?
C24 C23 C28 C27 2.3(14) . . . . ?
C15 C23 C28 C27 179.0(9) . . . . ?
C34 C29 C30 C31 -0.1(12) . . . . ?
C29 C30 C31 C32 -0.7(13) . . . . ?
C29 C30 C31 C105 -179.0(9) . . . . ?
C30 C31 C32 C33 0.1(13) . . . . ?
C105 C31 C32 C33 178.5(9) . . . . ?
C31 C32 C33 C34 1.3(12) . . . . ?
C32 C33 C34 C29 -2.2(12) . . . . ?
C32 C33 C34 C8 -177.5(7) . . . . ?
C30 C29 C34 C33 1.6(12) . . . . ?
C30 C29 C34 C8 176.8(7) . . . . ?
N6 C8 C34 C33 120.1(8) . . . . ?
C9 C8 C34 C33 -57.9(10) . . . . ?
N6 C8 C34 C29 -55.2(10) . . . . ?
C9 C8 C34 C29 126.9(8) . . . . ?
C40 C35 C36 C37 -1.4(16) . . . . ?
C108 C35 C36 C37 -172.9(12) . . . . ?
C35 C36 C37 C38 2.3(16) . . . . ?
C36 C37 C38 C39 -2.0(14) . . . . ?
C36 C37 C38 C41 -177.5(9) . . . . ?
C37 C38 C39 C40 0.9(14) . . . . ?
C41 C38 C39 C40 176.4(8) . . . . ?
C38 C39 C40 C35 -0.2(15) . . . . ?
C36 C35 C40 C39 0.4(15) . . . . ?
C108 C35 C40 C39 171.3(12) . . . . ?
N3 N4 C41 C42 -1.6(11) . . . . ?
N3 N4 C41 C38 -175.8(6) . . . . ?
C39 C38 C41 N4 -53.3(11) . . . . ?
C37 C38 C41 N4 122.1(9) . . . . ?
C39 C38 C41 C42 132.5(9) . . . . ?
C37 C38 C41 C42 -52.1(12) . . . . ?
N4 C41 C42 C43 -3.2(12) . . . . ?
C38 C41 C42 C43 170.5(7) . . . . ?
N4 C41 C42 C45 178.2(8) . . . . ?
C38 C41 C42 C45 -8.1(13) . . . . ?
C45 C42 C43 C44 -173.5(7) . . . . ?
C41 C42 C43 C44 7.9(11) . . . . ?
C45 C42 C43 C48 10.8(12) . . . . ?
C41 C42 C43 C48 -167.9(7) . . . . ?
N4 N3 C44 C43 3.4(10) . . . . ?
Ir01 N3 C44 C43 -157.6(6) . . . . ?
N4 N3 C44 C63 -179.6(6) . . . . ?
Ir01 N3 C44 C63 19.3(7) . . . . ?
C42 C43 C44 N3 -8.2(11) . . . . ?
C48 C43 C44 N3 167.4(7) . . . . ?
C42 C43 C44 C63 175.3(7) . . . . ?
C48 C43 C44 C63 -9.1(12) . . . . ?
C43 C42 C45 C46 -4.5(13) . . . . ?
C41 C42 C45 C46 174.0(8) . . . . ?
C42 C45 C46 C47 -5.2(13) . . . . ?
C42 C45 C46 C49 179.9(9) . . . . ?
C45 C46 C47 C48 8.9(14) . . . . ?
C49 C46 C47 C48 -175.6(8) . . . . ?
C45 C46 C47 C50 -172.2(8) . . . . ?
C49 C46 C47 C50 3.3(11) . . . . ?
C46 C47 C48 C43 -2.4(12) . . . . ?
C50 C47 C48 C43 178.8(7) . . . . ?
C42 C43 C48 C47 -7.1(11) . . . . ?
C44 C43 C48 C47 177.3(7) . . . . ?
C45 C46 C49 C57 117.4(10) . . . . ?
C47 C46 C49 C57 -57.9(10) . . . . ?
C45 C46 C49 C51 -131.7(10) . . . . ?
C47 C46 C49 C51 53.0(11) . . . . ?
C48 C47 C50 C56 120.8(10) . . . . ?
C46 C47 C50 C56 -58.0(10) . . . . ?
C48 C47 C50 C62 -129.8(9) . . . . ?
C46 C47 C50 C62 51.4(11) . . . . ?
C57 C49 C51 C52 -127.0(11) . . . . ?
C46 C49 C51 C52 124.6(10) . . . . ?
C57 C49 C51 C56 49.8(11) . . . . ?
C46 C49 C51 C56 -58.6(11) . . . . ?
C56 C51 C52 C53 4.4(18) . . . . ?
C49 C51 C52 C53 -179.1(11) . . . . ?
C51 C52 C53 C54 -5(2) . . . . ?
C52 C53 C54 C55 6(3) . . . . ?
C53 C54 C55 C56 -4(2) . . . . ?
C54 C55 C56 C51 2.5(15) . . . . ?
C54 C55 C56 C50 176.3(9) . . . . ?
C52 C51 C56 C55 -3.0(16) . . . . ?
C49 C51 C56 C55 -179.8(8) . . . . ?
C52 C51 C56 C50 -177.7(9) . . . . ?
C49 C51 C56 C50 5.5(12) . . . . ?
C62 C50 C56 C55 127.9(10) . . . . ?
C47 C50 C56 C55 -121.7(10) . . . . ?
C62 C50 C56 C51 -57.9(10) . . . . ?
C47 C50 C56 C51 52.5(10) . . . . ?
C51 C49 C57 C62 -51.3(12) . . . . ?
C46 C49 C57 C62 57.9(11) . . . . ?
C51 C49 C57 C58 128.4(11) . . . . ?
C46 C49 C57 C58 -122.4(11) . . . . ?
C62 C57 C58 C59 -0.9(19) . . . . ?
C49 C57 C58 C59 179.3(12) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C58 C59 C60 C61 3(3) . . . . ?
C59 C60 C61 C62 -1(2) . . . . ?
C58 C57 C62 C61 2.7(17) . . . . ?
C49 C57 C62 C61 -177.6(8) . . . . ?
C58 C57 C62 C50 177.6(9) . . . . ?
C49 C57 C62 C50 -2.7(14) . . . . ?
C60 C61 C62 C57 -1.7(17) . . . . ?
C60 C61 C62 C50 -176.3(11) . . . . ?
C56 C50 C62 C57 58.3(11) . . . . ?
C47 C50 C62 C57 -53.2(12) . . . . ?
C56 C50 C62 C61 -126.9(10) . . . . ?
C47 C50 C62 C61 121.6(10) . . . . ?
N3 C44 C63 C64 159.7(7) . . . . ?
C43 C44 C63 C64 -23.6(13) . . . . ?
N3 C44 C63 C68 -18.6(9) . . . . ?
C43 C44 C63 C68 158.1(7) . . . . ?
C68 C63 C64 C65 -4.4(14) . . . . ?
C44 C63 C64 C65 177.4(8) . . . . ?
C63 C64 C65 C66 0.3(15) . . . . ?
C64 C65 C66 C67 2.2(15) . . . . ?
C64 C65 C66 C107 -172.3(11) . . . . ?
C65 C66 C67 C68 -0.6(14) . . . . ?
C107 C66 C67 C68 173.8(10) . . . . ?
C66 C67 C68 C63 -3.3(12) . . . . ?
C66 C67 C68 Ir01 170.6(6) . . . . ?
C64 C63 C68 C67 5.6(11) . . . . ?
C44 C63 C68 C67 -176.0(6) . . . . ?
C64 C63 C68 Ir01 -169.1(6) . . . . ?
C44 C63 C68 Ir01 9.3(9) . . . . ?
C74 C69 C70 C71 2.4(14) . . . . ?
C104 C69 C70 C71 175.2(9) . . . . ?
C69 C70 C71 C72 -1.7(13) . . . . ?
C70 C71 C72 C73 -0.7(12) . . . . ?
C70 C71 C72 C75 -176.7(7) . . . . ?
C71 C72 C73 C74 2.4(13) . . . . ?
C75 C72 C73 C74 178.3(8) . . . . ?
C70 C69 C74 C73 -0.7(15) . . . . ?
C104 C69 C74 C73 -173.6(10) . . . . ?
C72 C73 C74 C69 -1.8(15) . . . . ?
N1 N2 C75 C76 -0.6(11) . . . . ?
N1 N2 C75 C72 -178.6(6) . . . . ?
C73 C72 C75 N2 -49.6(11) . . . . ?
C71 C72 C75 N2 126.4(8) . . . . ?
C73 C72 C75 C76 132.5(8) . . . . ?
C71 C72 C75 C76 -51.5(11) . . . . ?
N2 C75 C76 C82 -176.0(7) . . . . ?
C72 C75 C76 C82 1.8(12) . . . . ?
N2 C75 C76 C77 1.0(11) . . . . ?
C72 C75 C76 C77 178.8(7) . . . . ?
C82 C76 C77 C79 5.0(12) . . . . ?
C75 C76 C77 C79 -172.2(7) . . . . ?
C82 C76 C77 C78 179.9(6) . . . . ?
C75 C76 C77 C78 2.8(11) . . . . ?
N2 N1 C78 C77 8.2(11) . . . . ?
Ir01 N1 C78 C77 -154.9(5) . . . . ?
N2 N1 C78 C97 -176.9(6) . . . . ?
Ir01 N1 C78 C97 20.1(8) . . . . ?
C79 C77 C78 N1 167.6(7) . . . . ?
C76 C77 C78 N1 -7.2(11) . . . . ?
C79 C77 C78 C97 -6.6(12) . . . . ?
C76 C77 C78 C97 178.6(7) . . . . ?
C76 C77 C79 C80 -3.0(12) . . . . ?
C78 C77 C79 C80 -177.6(7) . . . . ?
C77 C79 C80 C81 -0.2(13) . . . . ?
C77 C79 C80 C84 179.1(8) . . . . ?
C79 C80 C81 C82 1.2(13) . . . . ?
C84 C80 C81 C82 -178.2(8) . . . . ?
C79 C80 C81 C83 179.6(7) . . . . ?
C84 C80 C81 C83 0.2(11) . . . . ?
C80 C81 C82 C76 0.9(13) . . . . ?
C83 C81 C82 C76 -177.3(8) . . . . ?
C77 C76 C82 C81 -4.0(12) . . . . ?
C75 C76 C82 C81 173.1(8) . . . . ?
C82 C81 C83 C96 -127.7(10) . . . . ?
C80 C81 C83 C96 54.1(10) . . . . ?
C82 C81 C83 C85 122.7(10) . . . . ?
C80 C81 C83 C85 -55.6(10) . . . . ?
C79 C80 C84 C90 -123.0(9) . . . . ?
C81 C80 C84 C90 56.3(10) . . . . ?
C79 C80 C84 C91 124.5(9) . . . . ?
C81 C80 C84 C91 -56.2(10) . . . . ?
C96 C83 C85 C90 -54.0(10) . . . . ?
C81 C83 C85 C90 54.2(10) . . . . ?
C96 C83 C85 C86 130.6(10) . . . . ?
C81 C83 C85 C86 -121.1(10) . . . . ?
C90 C85 C86 C87 -2.7(15) . . . . ?
C83 C85 C86 C87 172.2(9) . . . . ?
C85 C86 C87 C88 0.5(18) . . . . ?
C86 C87 C88 C89 2(2) . . . . ?
C87 C88 C89 C90 -1.7(19) . . . . ?
C86 C85 C90 C89 2.6(15) . . . . ?
C83 C85 C90 C89 -172.8(8) . . . . ?
C86 C85 C90 C84 177.7(9) . . . . ?
C83 C85 C90 C84 2.4(12) . . . . ?
C88 C89 C90 C85 -0.3(15) . . . . ?
C88 C89 C90 C84 -174.8(10) . . . . ?
C91 C84 C90 C85 52.2(11) . . . . ?
C80 C84 C90 C85 -58.6(10) . . . . ?
C91 C84 C90 C89 -133.2(10) . . . . ?
C80 C84 C90 C89 115.9(10) . . . . ?
C90 C84 C91 C96 -53.4(10) . . . . ?
C80 C84 C91 C96 56.2(10) . . . . ?
C90 C84 C91 C92 129.3(10) . . . . ?
C80 C84 C91 C92 -121.0(10) . . . . ?
C96 C91 C92 C93 1.1(15) . . . . ?
C84 C91 C92 C93 178.1(9) . . . . ?
C91 C92 C93 C94 0.0(18) . . . . ?
C92 C93 C94 C95 -1(2) . . . . ?
C93 C94 C95 C96 2(2) . . . . ?
C92 C91 C96 C95 -0.8(14) . . . . ?
C84 C91 C96 C95 -178.2(8) . . . . ?
C92 C91 C96 C83 177.7(8) . . . . ?
C84 C91 C96 C83 0.3(11) . . . . ?
C94 C95 C96 C91 -0.6(15) . . . . ?
C94 C95 C96 C83 -178.9(10) . . . . ?
C81 C83 C96 C91 -55.2(10) . . . . ?
C85 C83 C96 C91 53.1(10) . . . . ?
C81 C83 C96 C95 123.2(9) . . . . ?
C85 C83 C96 C95 -128.5(9) . . . . ?
N1 C78 C97 C98 156.3(7) . . . . ?
C77 C78 C97 C98 -29.2(11) . . . . ?
N1 C78 C97 C102 -20.5(9) . . . . ?
C77 C78 C97 C102 154.0(7) . . . . ?
C102 C97 C98 C99 -3.3(11) . . . . ?
C78 C97 C98 C99 -179.9(7) . . . . ?
C97 C98 C99 C100 -1.6(11) . . . . ?
C98 C99 C100 C101 4.6(12) . . . . ?
C98 C99 C100 C103 179.7(9) . . . . ?
C99 C100 C101 C102 -2.9(12) . . . . ?
C103 C100 C101 C102 -177.9(9) . . . . ?
C100 C101 C102 C97 -1.8(11) . . . . ?
C100 C101 C102 Ir01 167.4(6) . . . . ?
C98 C97 C102 C101 4.9(10) . . . . ?
C78 C97 C102 C101 -178.2(6) . . . . ?
C98 C97 C102 Ir01 -165.8(5) . . . . ?
C78 C97 C102 Ir01 11.1(8) . . . . ?
C101 C100 C103 F12 127.0(15) . . . . ?
C99 C100 C103 F12 -48.1(19) . . . . ?
C101 C100 C103 F10 -15.0(18) . . . . ?
C99 C100 C103 F10 169.9(12) . . . . ?
C101 C100 C103 F11 -120.2(11) . . . . ?
C99 C100 C103 F11 64.7(13) . . . . ?
C74 C69 C104 F8 110.5(16) . . . . ?
C70 C69 C104 F8 -62.5(19) . . . . ?
C74 C69 C104 F9 -27.9(18) . . . . ?
C70 C69 C104 F9 159.2(11) . . . . ?
C74 C69 C104 F7 -134.2(11) . . . . ?
C70 C69 C104 F7 52.9(14) . . . . ?
C32 C31 C105 F13 21.3(16) . . . . ?
C30 C31 C105 F13 -160.4(10) . . . . ?
C32 C31 C105 F15 -102.5(12) . . . . ?
C30 C31 C105 F15 75.9(14) . . . . ?
C32 C31 C105 F14 142.7(10) . . . . ?
C30 C31 C105 F14 -39.0(15) . . . . ?
C1 C6 C106 F18 17.2(18) . . . . ?
C5 C6 C106 F18 -162.6(12) . . . . ?
C1 C6 C106 F17 144.5(10) . . . . ?
C5 C6 C106 F17 -35.3(16) . . . . ?
C1 C6 C106 F16 -105.1(12) . . . . ?
C5 C6 C106 F16 75.1(14) . . . . ?
C65 C66 C107 F4 131.8(16) . . . . ?
C67 C66 C107 F4 -43(2) . . . . ?
C65 C66 C107 F6 -5.0(19) . . . . ?
C67 C66 C107 F6 -179.7(11) . . . . ?
C65 C66 C107 F5 -107.7(12) . . . . ?
C67 C66 C107 F5 77.6(13) . . . . ?
C36 C35 C108 F3 -4(2) . . . . ?
C40 C35 C108 F3 -174.7(15) . . . . ?
C36 C35 C108 F2 154.9(16) . . . . ?
C40 C35 C108 F2 -16(3) . . . . ?
C36 C35 C108 F1 -108.3(13) . . . . ?
C40 C35 C108 F1 80.6(16) . . . . ?

_refine_diff_density_max         1.300
_refine_diff_density_min         -0.991
_refine_diff_density_rms         0.104



