# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_p212121
_database_code_depnum_ccdc_archive 'CCDC 2363056'
loop_
_audit_author_name
_audit_author_address
'Bihai Tong'
;Anhui University of Technology
China
;
_audit_update_record             
;
2024-06-16 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2024-06-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H22 F6 Ir N6, C2 F6 N O4 S2'
_chemical_formula_sum            'C40 H35 F12 Ir N5 O0.25 S2'
_chemical_formula_weight         1074.05
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.4185(11)
_cell_length_b                   11.7390(14)
_cell_length_c                   34.800(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3847.6(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9437
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.90
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.527
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    3.677
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.4630
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1009 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.6211.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.854
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2116
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            24328
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.982
_reflns_Friedel_fraction_max     0.970
_reflns_number_gt                7855
_reflns_number_total             8669
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.659
_refine_diff_density_min         -1.710
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.018(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     544
_refine_ls_number_reflns         8669
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0319
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0293P)²+1.7206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0674
_refine_ls_wR_factor_ref         0.0700
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.982(8)
 0.018(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C14(H14), C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22),
 C28(H28), C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C39(H39)
5.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir1 Ir 0.41308(2) 0.83486(2) 0.65211(2) 0.03331(7) Uani 1 1 d . U . . .
F7 F 0.6371(9) 0.4186(5) 0.5374(2) 0.127(3) Uani 1 1 d . U . . .
F8 F 0.4804(7) 0.5210(7) 0.50983(18) 0.107(2) Uani 1 1 d . U . . .
F9 F 0.6880(7) 0.5837(6) 0.5160(2) 0.102(2) Uani 1 1 d . U . . .
F10 F -0.2048(5) 0.7615(6) 0.60251(16) 0.0855(17) Uani 1 1 d . U . . .
F11 F -0.1081(6) 0.7406(6) 0.54805(17) 0.101(2) Uani 1 1 d . U . . .
F12 F -0.2051(6) 0.8964(6) 0.5629(2) 0.113(2) Uani 1 1 d . U . . .
N1 N 0.4005(7) 0.6961(5) 0.68531(15) 0.0484(13) Uani 1 1 d . U . . .
N2 N 0.2149(5) 0.8550(4) 0.62196(14) 0.0337(11) Uani 1 1 d . U . . .
N3 N 0.4754(6) 0.6985(4) 0.61386(16) 0.0376(12) Uani 1 1 d . U . . .
N4 N 0.4403(6) 0.9813(4) 0.62332(14) 0.0357(12) Uani 1 1 d . U . . .
C7 C 0.5883(11) 0.5241(7) 0.5337(3) 0.073(2) Uani 1 1 d . U . . .
C8 C 0.5499(8) 0.5706(7) 0.5719(3) 0.0539(17) Uani 1 1 d . U . . .
C9 C 0.5417(9) 0.5166(7) 0.6064(3) 0.0595(19) Uani 1 1 d . U . . .
H9 H 0.563511 0.440947 0.611751 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4938(8) 0.5983(6) 0.6319(2) 0.0458(15) Uani 1 1 d . U . . .
N11 N 0.5095(6) 0.6813(5) 0.57694(16) 0.0412(13) Uani 1 1 d . U . . .
C12 C 0.4843(9) 0.7692(7) 0.5488(2) 0.0530(19) Uani 1 1 d . U . . .
H12A H 0.385754 0.769181 0.541679 0.080 Uiso 1 1 calc R U . . .
H12B H 0.541359 0.754956 0.526424 0.080 Uiso 1 1 calc R U . . .
H12C H 0.508897 0.841958 0.559452 0.080 Uiso 1 1 calc R U . . .
C13 C 0.4489(8) 0.5949(7) 0.6720(2) 0.0543(18) Uani 1 1 d . U . . .
C14 C 0.4491(11) 0.5023(9) 0.6968(3) 0.080(3) Uani 1 1 d . U . . .
H14 H 0.485418 0.432552 0.688709 0.096 Uiso 1 1 calc R U . . .
C15 C 0.3959(13) 0.5140(11) 0.7330(3) 0.096(3) Uani 1 1 d . U . . .
H15 H 0.389623 0.450574 0.748895 0.115 Uiso 1 1 calc R U . . .
C16 C 0.3525(12) 0.6157(11) 0.7460(3) 0.090(3) Uani 1 1 d . U . . .
H16 H 0.322501 0.623182 0.771326 0.108 Uiso 1 1 calc R U . . .
C17 C 0.3520(10) 0.7117(9) 0.7214(2) 0.0658(19) Uani 1 1 d . U . . .
C18 C 0.3072(8) 0.8292(10) 0.72926(19) 0.0648(18) Uani 1 1 d . U . . .
C19 C 0.2446(11) 0.8655(12) 0.7642(3) 0.091(3) Uani 1 1 d . U . . .
H19 H 0.229565 0.813593 0.783989 0.109 Uiso 1 1 calc R U . . .
C20 C 0.2069(12) 0.9752(14) 0.7687(3) 0.102(3) Uani 1 1 d . U . . .
H20 H 0.164186 0.998321 0.791518 0.122 Uiso 1 1 calc R U . . .
C21 C 0.2306(11) 1.0532(11) 0.7401(3) 0.089(3) Uani 1 1 d . U . . .
H21 H 0.204163 1.128783 0.743850 0.107 Uiso 1 1 calc R U . . .
C22 C 0.2931(9) 1.0212(9) 0.7059(3) 0.069(2) Uani 1 1 d . U . . .
H22 H 0.308723 1.075400 0.686900 0.083 Uiso 1 1 calc R U . . .
C23 C 0.3332(8) 0.9079(8) 0.6996(2) 0.0549(18) Uani 1 1 d . U . . .
C24 C -0.1262(8) 0.8133(8) 0.5765(2) 0.057(2) Uani 1 1 d . U . . .
C25 C 0.0701(9) 0.6914(6) 0.6363(2) 0.0547(18) Uani 1 1 d . U . . .
H25A H 0.159400 0.654351 0.640797 0.082 Uiso 1 1 calc R U . . .
H25B H 0.009989 0.642576 0.621345 0.082 Uiso 1 1 calc R U . . .
H25C H 0.025150 0.707415 0.660513 0.082 Uiso 1 1 calc R U . . .
N26 N 0.0937(6) 0.7970(4) 0.61579(14) 0.0373(11) Uani 1 1 d . U . . .
C27 C 0.0114(7) 0.8561(7) 0.5909(2) 0.0430(15) Uani 1 1 d . U . . .
C28 C 0.0806(8) 0.9549(6) 0.58135(19) 0.0433(14) Uani 1 1 d . U . . .
H28 H 0.048833 1.012271 0.565070 0.052 Uiso 1 1 calc R U . . .
C29 C 0.2082(7) 0.9507(5) 0.60116(18) 0.0362(13) Uani 1 1 d . U . . .
C30 C 0.3328(8) 1.0239(6) 0.60141(19) 0.0379(14) Uani 1 1 d . U . . .
C31 C 0.3501(9) 1.1253(6) 0.5822(2) 0.0496(17) Uani 1 1 d . U . . .
H31 H 0.277673 1.155277 0.567101 0.059 Uiso 1 1 calc R U . . .
C32 C 0.4794(9) 1.1816(7) 0.5860(2) 0.0579(19) Uani 1 1 d . U . . .
H32 H 0.494239 1.249646 0.572879 0.070 Uiso 1 1 calc R U . . .
C33 C 0.5839(10) 1.1389(6) 0.6084(2) 0.0559(18) Uani 1 1 d . U . . .
H33 H 0.668588 1.178849 0.610959 0.067 Uiso 1 1 calc R U . . .
C34 C 0.5665(7) 1.0352(6) 0.62788(19) 0.0397(14) Uani 1 1 d . U . . .
C35 C 0.6649(7) 0.9747(6) 0.6530(2) 0.0416(13) Uani 1 1 d . U . . .
C36 C 0.8028(7) 1.0137(7) 0.6607(2) 0.0523(17) Uani 1 1 d . U . . .
H36 H 0.835810 1.080620 0.649539 0.063 Uiso 1 1 calc R U . . .
C37 C 0.8893(9) 0.9517(8) 0.6852(2) 0.062(2) Uani 1 1 d . U . . .
H37 H 0.980505 0.977266 0.690793 0.074 Uiso 1 1 calc R U . . .
C38 C 0.8402(8) 0.8527(9) 0.7012(2) 0.060(2) Uani 1 1 d . U . . .
H38 H 0.898966 0.811330 0.717570 0.072 Uiso 1 1 calc R U . . .
C39 C 0.7032(8) 0.8126(7) 0.69343(19) 0.0503(18) Uani 1 1 d . U . . .
H39 H 0.672504 0.745020 0.704641 0.060 Uiso 1 1 calc R U . . .
C40 C 0.6126(7) 0.8719(6) 0.66928(17) 0.0379(14) Uani 1 1 d . U . . .
S2 S 0.1521(2) 0.45500(17) 0.56077(7) 0.0555(5) Uani 1 1 d . U . . .
S3 S -0.0184(2) 0.3333(2) 0.61210(7) 0.0601(5) Uani 1 1 d . U . . .
F1 F 0.2293(6) 0.3194(7) 0.64688(18) 0.111(2) Uani 1 1 d . U . . .
F2 F 0.0530(10) 0.2551(7) 0.6787(2) 0.126(3) Uani 1 1 d . U . . .
F3 F 0.0833(9) 0.4332(6) 0.67349(18) 0.110(2) Uani 1 1 d . U . . .
F4 F 0.0148(10) 0.3261(7) 0.5129(2) 0.140(3) Uani 1 1 d . U . . .
F5 F 0.1672(10) 0.4334(8) 0.4873(2) 0.137(3) Uani 1 1 d . U . . .
F6 F -0.0263(9) 0.4993(9) 0.5054(2) 0.147(3) Uani 1 1 d . U . . .
N5 N 0.0240(8) 0.4436(6) 0.5899(2) 0.0592(17) Uani 1 1 d . U . . .
C1 C 0.0947(10) 0.3361(9) 0.6550(3) 0.078(2) Uani 1 1 d . U . . .
O2 O -0.1569(7) 0.3492(6) 0.6278(2) 0.085(2) Uani 1 1 d . U . . .
O3 O 0.0152(8) 0.2278(5) 0.5939(2) 0.082(2) Uani 1 1 d . U . . .
C4 C 0.0689(15) 0.4241(10) 0.5144(3) 0.084(2) Uani 1 1 d . U . . .
O5 O 0.2616(7) 0.3739(5) 0.5646(2) 0.0761(18) Uani 1 1 d . U . . .
O6 O 0.1918(8) 0.5724(5) 0.5585(2) 0.0781(19) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 N1 2.000(5) . ?
Ir1 N2 2.154(5) . ?
Ir1 N3 2.163(6) . ?
Ir1 N4 2.006(5) . ?
Ir1 C23 2.007(8) . ?
Ir1 C40 2.019(6) . ?
F7 C7 1.327(11) . ?
F8 C7 1.313(12) . ?
F9 C7 1.322(10) . ?
F10 C24 1.318(10) . ?
F11 C24 1.318(9) . ?
F12 C24 1.315(10) . ?
N1 C13 1.354(11) . ?
N1 C17 1.350(10) . ?
N2 N26 1.346(7) . ?
N2 C29 1.338(8) . ?
N3 C10 1.344(9) . ?
N3 N11 1.339(8) . ?
N4 C30 1.362(9) . ?
N4 C34 1.355(8) . ?
C7 C8 1.484(12) . ?
C8 C9 1.360(12) . ?
C8 N11 1.365(10) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(12) . ?
C10 C13 1.460(11) . ?
N11 C12 1.444(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.387(11) . ?
C14 H14 0.9300 . ?
C14 C15 1.363(15) . ?
C15 H15 0.9300 . ?
C15 C16 1.341(17) . ?
C16 H16 0.9300 . ?
C16 C17 1.414(13) . ?
C17 C18 1.467(14) . ?
C18 C19 1.418(12) . ?
C18 C23 1.408(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.344(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.371(17) . ?
C21 H21 0.9300 . ?
C21 C22 1.381(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.400(13) . ?
C24 C27 1.478(10) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 N26 1.448(8) . ?
N26 C27 1.353(9) . ?
C27 C28 1.371(10) . ?
C28 H28 0.9300 . ?
C28 C29 1.386(10) . ?
C29 C30 1.455(9) . ?
C30 C31 1.375(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.392(12) . ?
C32 H32 0.9300 . ?
C32 C33 1.352(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.403(10) . ?
C34 C35 1.459(10) . ?
C35 C36 1.403(9) . ?
C35 C40 1.420(9) . ?
C36 H36 0.9300 . ?
C36 C37 1.386(12) . ?
C37 H37 0.9300 . ?
C37 C38 1.369(13) . ?
C38 H38 0.9300 . ?
C38 C39 1.401(11) . ?
C39 H39 0.9300 . ?
C39 C40 1.386(10) . ?
S2 N5 1.582(8) . ?
S2 C4 1.831(12) . ?
S2 O5 1.410(6) . ?
S2 O6 1.430(6) . ?
S3 N5 1.559(7) . ?
S3 C1 1.835(10) . ?
S3 O2 1.425(7) . ?
S3 O3 1.426(7) . ?
F1 C1 1.314(10) . ?
F2 C1 1.318(10) . ?
F3 C1 1.313(11) . ?
F4 C4 1.259(13) . ?
F5 C4 1.325(13) . ?
F6 C4 1.298(14) . ?

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
N1 Ir1 N2 108.6(2) . . ?
N1 Ir1 N3 76.6(2) . . ?
N1 Ir1 N4 173.5(2) . . ?
N1 Ir1 C23 81.4(3) . . ?
N1 Ir1 C40 93.4(3) . . ?
N2 Ir1 N3 90.9(2) . . ?
N4 Ir1 N2 76.9(2) . . ?
N4 Ir1 N3 107.0(2) . . ?
N4 Ir1 C40 81.0(2) . . ?
C23 Ir1 N2 91.7(3) . . ?
C23 Ir1 N3 157.5(3) . . ?
C23 Ir1 N4 95.3(3) . . ?
C23 Ir1 C40 90.8(3) . . ?
C40 Ir1 N2 157.9(2) . . ?
C40 Ir1 N3 95.1(2) . . ?
C13 N1 Ir1 119.8(5) . . ?
C17 N1 Ir1 116.6(6) . . ?
C17 N1 C13 123.4(7) . . ?
N26 N2 Ir1 139.2(4) . . ?
C29 N2 Ir1 113.3(4) . . ?
C29 N2 N26 107.4(5) . . ?
C10 N3 Ir1 113.3(5) . . ?
N11 N3 Ir1 140.1(4) . . ?
N11 N3 C10 106.5(6) . . ?
C30 N4 Ir1 119.9(4) . . ?
C30 N4 C34 123.1(6) . . ?
C34 N4 Ir1 117.0(5) . . ?
F7 C7 C8 109.9(9) . . ?
F8 C7 F7 107.7(7) . . ?
F8 C7 F9 105.7(9) . . ?
F8 C7 C8 112.9(8) . . ?
F9 C7 F7 107.1(8) . . ?
F9 C7 C8 113.3(7) . . ?
C9 C8 C7 129.4(8) . . ?
C9 C8 N11 108.4(7) . . ?
N11 C8 C7 122.2(8) . . ?
C8 C9 H9 127.4 . . ?
C8 C9 C10 105.1(7) . . ?
C10 C9 H9 127.4 . . ?
N3 C10 C9 110.6(7) . . ?
N3 C10 C13 115.7(7) . . ?
C9 C10 C13 133.5(8) . . ?
N3 N11 C8 109.5(6) . . ?
N3 N11 C12 120.3(6) . . ?
C8 N11 C12 129.8(6) . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
N11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C10 113.6(7) . . ?
N1 C13 C14 118.4(8) . . ?
C14 C13 C10 128.0(9) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(11) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(10) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.4(10) . . ?
C17 C16 H16 119.8 . . ?
N1 C17 C16 117.0(10) . . ?
N1 C17 C18 113.4(7) . . ?
C16 C17 C18 129.6(9) . . ?
C19 C18 C17 124.2(9) . . ?
C19 C18 C23 120.3(11) . . ?
C23 C18 C17 115.5(7) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.9(11) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(10) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.6 . . ?
C20 C21 C22 120.9(11) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.7(11) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 Ir1 112.9(7) . . ?
C22 C23 Ir1 129.6(7) . . ?
C22 C23 C18 117.4(8) . . ?
F10 C24 F11 106.9(8) . . ?
F10 C24 C27 114.5(7) . . ?
F11 C24 C27 111.2(6) . . ?
F12 C24 F10 105.8(7) . . ?
F12 C24 F11 106.4(7) . . ?
F12 C24 C27 111.4(8) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N26 C25 H25A 109.5 . . ?
N26 C25 H25B 109.5 . . ?
N26 C25 H25C 109.5 . . ?
N2 N26 C25 118.9(6) . . ?
N2 N26 C27 109.2(5) . . ?
C27 N26 C25 131.8(6) . . ?
N26 C27 C24 123.0(7) . . ?
N26 C27 C28 108.4(6) . . ?
C28 C27 C24 128.5(7) . . ?
C27 C28 H28 127.4 . . ?
C27 C28 C29 105.2(6) . . ?
C29 C28 H28 127.4 . . ?
N2 C29 C28 109.8(6) . . ?
N2 C29 C30 117.1(6) . . ?
C28 C29 C30 133.0(6) . . ?
N4 C30 C29 112.7(6) . . ?
N4 C30 C31 120.1(7) . . ?
C31 C30 C29 127.1(7) . . ?
C30 C31 H31 121.0 . . ?
C30 C31 C32 117.9(8) . . ?
C32 C31 H31 121.0 . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(8) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.1(8) . . ?
C34 C33 H33 119.5 . . ?
N4 C34 C33 116.8(7) . . ?
N4 C34 C35 113.6(6) . . ?
C33 C34 C35 129.6(7) . . ?
C36 C35 C34 122.9(7) . . ?
C36 C35 C40 121.5(7) . . ?
C40 C35 C34 115.6(6) . . ?
C35 C36 H36 120.3 . . ?
C35 C36 C37 119.4(8) . . ?
C37 C36 H36 120.3 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(7) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.4 . . ?
C37 C38 C39 121.2(8) . . ?
C39 C38 H38 119.4 . . ?
C38 C39 H39 119.5 . . ?
C40 C39 C38 121.1(8) . . ?
C40 C39 H39 119.5 . . ?
C35 C40 Ir1 112.8(5) . . ?
C39 C40 Ir1 130.1(5) . . ?
C39 C40 C35 117.1(6) . . ?
N5 S2 C4 102.9(5) . . ?
O5 S2 N5 116.1(4) . . ?
O5 S2 C4 105.2(5) . . ?
O5 S2 O6 117.7(4) . . ?
O6 S2 N5 108.4(4) . . ?
O6 S2 C4 104.8(5) . . ?
N5 S3 C1 103.8(4) . . ?
O2 S3 N5 108.4(5) . . ?
O2 S3 C1 102.6(4) . . ?
O3 S3 N5 116.4(4) . . ?
O3 S3 C1 104.3(5) . . ?
O3 S3 O2 119.1(5) . . ?
S3 N5 S2 125.7(5) . . ?
F1 C1 S3 112.5(7) . . ?
F1 C1 F2 108.4(9) . . ?
F1 C1 F3 108.2(9) . . ?
F2 C1 S3 108.9(7) . . ?
F3 C1 S3 111.5(7) . . ?
F3 C1 F2 107.2(8) . . ?
F4 C4 S2 112.9(8) . . ?
F4 C4 F5 109.3(11) . . ?
F4 C4 F6 109.4(12) . . ?
F5 C4 S2 108.1(9) . . ?
F6 C4 S2 112.0(9) . . ?
F6 C4 F5 104.8(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir1 N1 C13 C10 -5.7(9) . . . . ?
Ir1 N1 C13 C14 175.0(6) . . . . ?
Ir1 N1 C17 C16 -175.5(6) . . . . ?
Ir1 N1 C17 C18 3.9(9) . . . . ?
Ir1 N2 N26 C25 6.8(9) . . . . ?
Ir1 N2 N26 C27 -175.6(5) . . . . ?
Ir1 N2 C29 C28 177.3(4) . . . . ?
Ir1 N2 C29 C30 1.0(7) . . . . ?
Ir1 N3 C10 C9 -176.4(5) . . . . ?
Ir1 N3 C10 C13 8.7(8) . . . . ?
Ir1 N3 N11 C8 175.5(5) . . . . ?
Ir1 N3 N11 C12 -11.9(10) . . . . ?
Ir1 N4 C30 C29 -1.9(7) . . . . ?
Ir1 N4 C30 C31 178.8(5) . . . . ?
Ir1 N4 C34 C33 -178.6(5) . . . . ?
Ir1 N4 C34 C35 1.2(7) . . . . ?
F7 C7 C8 C9 -9.3(13) . . . . ?
F7 C7 C8 N11 173.7(7) . . . . ?
F8 C7 C8 C9 110.9(11) . . . . ?
F8 C7 C8 N11 -66.1(10) . . . . ?
F9 C7 C8 C9 -129.0(10) . . . . ?
F9 C7 C8 N11 54.0(12) . . . . ?
F10 C24 C27 N26 40.4(11) . . . . ?
F10 C24 C27 C28 -142.6(8) . . . . ?
F11 C24 C27 N26 -80.9(10) . . . . ?
F11 C24 C27 C28 96.1(10) . . . . ?
F12 C24 C27 N26 160.5(7) . . . . ?
F12 C24 C27 C28 -22.5(12) . . . . ?
N1 C13 C14 C15 2.7(13) . . . . ?
N1 C17 C18 C19 176.0(8) . . . . ?
N1 C17 C18 C23 -5.4(10) . . . . ?
N2 N26 C27 C24 176.8(6) . . . . ?
N2 N26 C27 C28 -0.8(8) . . . . ?
N2 C29 C30 N4 0.5(8) . . . . ?
N2 C29 C30 C31 179.7(7) . . . . ?
N3 C10 C13 N1 -2.6(9) . . . . ?
N3 C10 C13 C14 176.6(8) . . . . ?
N4 C30 C31 C32 -0.1(10) . . . . ?
N4 C34 C35 C36 178.1(6) . . . . ?
N4 C34 C35 C40 -1.5(8) . . . . ?
C7 C8 C9 C10 -176.7(8) . . . . ?
C7 C8 N11 N3 177.4(7) . . . . ?
C7 C8 N11 C12 5.6(12) . . . . ?
C8 C9 C10 N3 -0.8(9) . . . . ?
C8 C9 C10 C13 172.9(8) . . . . ?
C9 C8 N11 N3 -0.2(8) . . . . ?
C9 C8 N11 C12 -171.9(7) . . . . ?
C9 C10 C13 N1 -176.0(8) . . . . ?
C9 C10 C13 C14 3.2(14) . . . . ?
C10 N3 N11 C8 -0.3(7) . . . . ?
C10 N3 N11 C12 172.3(6) . . . . ?
C10 C13 C14 C15 -176.5(8) . . . . ?
N11 N3 C10 C9 0.7(8) . . . . ?
N11 N3 C10 C13 -174.2(6) . . . . ?
N11 C8 C9 C10 0.6(9) . . . . ?
C13 N1 C17 C16 -0.2(12) . . . . ?
C13 N1 C17 C18 179.2(7) . . . . ?
C13 C14 C15 C16 -4.8(16) . . . . ?
C14 C15 C16 C17 4.3(17) . . . . ?
C15 C16 C17 N1 -1.8(14) . . . . ?
C15 C16 C17 C18 178.8(10) . . . . ?
C16 C17 C18 C19 -4.6(14) . . . . ?
C16 C17 C18 C23 174.0(9) . . . . ?
C17 N1 C13 C10 179.1(7) . . . . ?
C17 N1 C13 C14 -0.2(12) . . . . ?
C17 C18 C19 C20 -180.0(10) . . . . ?
C17 C18 C23 Ir1 4.3(9) . . . . ?
C17 C18 C23 C22 -179.5(7) . . . . ?
C18 C19 C20 C21 -1.2(17) . . . . ?
C19 C18 C23 Ir1 -177.1(6) . . . . ?
C19 C18 C23 C22 -0.9(11) . . . . ?
C19 C20 C21 C22 0.3(17) . . . . ?
C20 C21 C22 C23 0.3(14) . . . . ?
C21 C22 C23 Ir1 175.4(7) . . . . ?
C21 C22 C23 C18 0.0(12) . . . . ?
C23 C18 C19 C20 1.5(14) . . . . ?
C24 C27 C28 C29 -176.5(7) . . . . ?
C25 N26 C27 C24 -6.0(12) . . . . ?
C25 N26 C27 C28 176.4(7) . . . . ?
N26 N2 C29 C28 0.2(7) . . . . ?
N26 N2 C29 C30 -176.1(5) . . . . ?
N26 C27 C28 C29 0.9(8) . . . . ?
C27 C28 C29 N2 -0.7(8) . . . . ?
C27 C28 C29 C30 174.9(7) . . . . ?
C28 C29 C30 N4 -174.8(7) . . . . ?
C28 C29 C30 C31 4.4(12) . . . . ?
C29 N2 N26 C25 -177.3(6) . . . . ?
C29 N2 N26 C27 0.3(7) . . . . ?
C29 C30 C31 C32 -179.2(7) . . . . ?
C30 N4 C34 C33 -0.6(9) . . . . ?
C30 N4 C34 C35 179.2(6) . . . . ?
C30 C31 C32 C33 -1.1(12) . . . . ?
C31 C32 C33 C34 1.4(12) . . . . ?
C32 C33 C34 N4 -0.6(11) . . . . ?
C32 C33 C34 C35 179.7(7) . . . . ?
C33 C34 C35 C36 -2.1(11) . . . . ?
C33 C34 C35 C40 178.3(7) . . . . ?
C34 N4 C30 C29 -179.8(5) . . . . ?
C34 N4 C30 C31 0.9(10) . . . . ?
C34 C35 C36 C37 179.5(7) . . . . ?
C34 C35 C40 Ir1 1.1(7) . . . . ?
C34 C35 C40 C39 -179.7(6) . . . . ?
C35 C36 C37 C38 0.7(11) . . . . ?
C36 C35 C40 Ir1 -178.5(5) . . . . ?
C36 C35 C40 C39 0.7(9) . . . . ?
C36 C37 C38 C39 -0.2(12) . . . . ?
C37 C38 C39 C40 -0.1(12) . . . . ?
C38 C39 C40 Ir1 178.9(5) . . . . ?
C38 C39 C40 C35 -0.1(10) . . . . ?
C40 C35 C36 C37 -1.0(10) . . . . ?
N5 S2 C4 F4 -60.1(11) . . . . ?
N5 S2 C4 F5 178.9(8) . . . . ?
N5 S2 C4 F6 63.9(10) . . . . ?
N5 S3 C1 F1 -69.0(8) . . . . ?
N5 S3 C1 F2 170.9(7) . . . . ?
N5 S3 C1 F3 52.9(8) . . . . ?
C1 S3 N5 S2 85.6(7) . . . . ?
O2 S3 N5 S2 -165.9(6) . . . . ?
O2 S3 C1 F1 178.2(7) . . . . ?
O2 S3 C1 F2 58.1(9) . . . . ?
O2 S3 C1 F3 -59.9(8) . . . . ?
O3 S3 N5 S2 -28.4(7) . . . . ?
O3 S3 C1 F1 53.4(8) . . . . ?
O3 S3 C1 F2 -66.7(8) . . . . ?
O3 S3 C1 F3 175.3(7) . . . . ?
C4 S2 N5 S3 92.3(7) . . . . ?
O5 S2 N5 S3 -22.0(8) . . . . ?
O5 S2 C4 F4 61.8(11) . . . . ?
O5 S2 C4 F5 -59.2(9) . . . . ?
O5 S2 C4 F6 -174.1(9) . . . . ?
O6 S2 N5 S3 -157.1(6) . . . . ?
O6 S2 C4 F4 -173.4(10) . . . . ?
O6 S2 C4 F5 65.6(9) . . . . ?
O6 S2 C4 F6 -49.3(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.982(8)
2 0.018(8)

####################################################################### 
# 
# 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_221224tbh_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2363057'
loop_
_audit_author_name
_audit_author_address
'Bihai Tong'
;Anhui University of Technology
China
;
_audit_update_record             
;
2024-06-16 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;
_audit_creation_date             2024-01-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H20 F12 Ir N6, C32 H12 B F24'
_chemical_formula_sum            'C66 H32 B F36 Ir N6'
_chemical_formula_weight         1795.98
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.152(3)
_cell_length_b                   18.686(5)
_cell_length_c                   28.086(7)
_cell_angle_alpha                90
_cell_angle_beta                 90.010(10)
_cell_angle_gamma                90
_cell_volume                     6902(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8663
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      22.19
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.706
_shelx_estimated_absorpt_T_min   0.658
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5695
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1051 before and 0.0346 after correction.
The Ratio of minimum to maximum transmission is 0.7641.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38472
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.048
_diffrn_reflns_theta_min         2.028
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9369
_reflns_number_total             13448
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.618
_refine_diff_density_min         -0.965
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         13448
_refine_ls_number_restraints     1081
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0554
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²+5.8639P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1631
_refine_special_details          ?
_olex2_refinement_description    
;
1. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
3.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C8(H8), C9(H9), C10(H10), C14(H14), C15(H15), C17(H17), C22(H22),
 C25(H25), C26(H26), C27(H27), C31(H31), C33(H33), C34(H34), C37(H37), C39(H39),
  C41(H41), C45(H45), C47(H47), C49(H49), C53(H53), C55(H55), C57(H57),
 C61(H61), C63(H63), C65(H65)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C19(H19A,H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ir01 Ir 0.26819(2) 0.73960(2) 0.37723(2) 0.04781(11) Uani 1 1 d . U . . .
F1 F 0.7337(4) 0.7892(4) 0.4004(2) 0.1063(18) Uani 1 1 d . U . . .
F2 F 0.7594(4) 0.6853(4) 0.4287(2) 0.1162(19) Uani 1 1 d . U . . .
F3 F 0.6888(5) 0.7641(4) 0.47176(19) 0.1152(19) Uani 1 1 d . U . . .
F4 F 0.1943(6) 0.6710(5) 0.5913(3) 0.160(3) Uani 1 1 d . U . . .
F5 F 0.1531(7) 0.7760(4) 0.6080(2) 0.152(3) Uani 1 1 d . U . . .
F6 F 0.0498(5) 0.7080(5) 0.5751(3) 0.157(3) Uani 1 1 d . U . . .
F7 F -0.1992(5) 0.5835(5) 0.3360(3) 0.170(3) Uani 1 1 d . U . . .
F8 F -0.2383(5) 0.6786(5) 0.3104(3) 0.162(3) Uani 1 1 d . U . . .
F9 F -0.1622(5) 0.6079(6) 0.2674(3) 0.185(3) Uani 1 1 d . U . . .
F10 F 0.3241(5) 0.9139(4) 0.1630(2) 0.137(2) Uani 1 1 d . U . . .
F11 F 0.4738(5) 0.8867(5) 0.1795(2) 0.145(3) Uani 1 1 d . U . . .
F12 F 0.3837(6) 0.8147(4) 0.1421(2) 0.142(2) Uani 1 1 d . U . . .
N1 N 0.2549(4) 0.8450(3) 0.3869(2) 0.0570(13) Uani 1 1 d . U . . .
N2 N 0.2260(5) 0.7496(3) 0.4507(2) 0.0662(14) Uani 1 1 d . U . . .
N3 N 0.2003(5) 0.7116(4) 0.4893(2) 0.0774(16) Uani 1 1 d . U . . .
N4 N 0.2855(4) 0.6341(3) 0.36576(18) 0.0510(12) Uani 1 1 d . U . . .
N5 N 0.4281(4) 0.7225(3) 0.3933(2) 0.0563(12) Uani 1 1 d . U . . .
N6 N 0.5110(5) 0.7594(3) 0.4075(2) 0.0618(14) Uani 1 1 d . U . . .
C1 C 0.6942(8) 0.7386(6) 0.4273(3) 0.087(2) Uani 1 1 d . U . . .
C2 C 0.5043(6) 0.8356(4) 0.4164(3) 0.082(2) Uani 1 1 d . U . . .
H2A H 0.476702 0.859116 0.388888 0.123 Uiso 1 1 calc R U . . .
H2B H 0.570847 0.854235 0.422975 0.123 Uiso 1 1 calc R U . . .
H2C H 0.460778 0.844028 0.443285 0.123 Uiso 1 1 calc R U . . .
C4 C 0.5916(6) 0.7145(5) 0.4106(3) 0.0649(15) Uani 1 1 d . U . . .
C5 C 0.5605(5) 0.6480(4) 0.3980(2) 0.0614(16) Uani 1 1 d . U . . .
H5 H 0.600319 0.606910 0.396542 0.074 Uiso 1 1 calc R U . . .
C6 C 0.4568(5) 0.6533(4) 0.3876(2) 0.0529(14) Uani 1 1 d . U . . .
C7 C 0.3784(5) 0.6032(4) 0.3725(2) 0.0523(13) Uani 1 1 d . U . . .
C8 C 0.3902(6) 0.5307(4) 0.3663(2) 0.0636(16) Uani 1 1 d . U . . .
H8 H 0.452388 0.508548 0.371855 0.076 Uiso 1 1 calc R U . . .
C9 C 0.3058(7) 0.4913(4) 0.3512(3) 0.0704(18) Uani 1 1 d . U . . .
H9 H 0.312502 0.442450 0.345577 0.084 Uiso 1 1 calc R U . . .
C10 C 0.2132(6) 0.5237(4) 0.3447(3) 0.0665(17) Uani 1 1 d . U . . .
H10 H 0.157294 0.496413 0.335693 0.080 Uiso 1 1 calc R U . . .
C11 C 0.2025(5) 0.5967(4) 0.3516(2) 0.0557(14) Uani 1 1 d . U . . .
C12 C 0.1120(5) 0.6412(4) 0.3460(2) 0.0584(14) Uani 1 1 d . U . . .
C13 C 0.1261(5) 0.7151(4) 0.3576(2) 0.0546(14) Uani 1 1 d . U . . .
C14 C 0.0394(6) 0.7596(4) 0.3530(3) 0.0673(17) Uani 1 1 d . U . . .
H14 H 0.044908 0.807905 0.360620 0.081 Uiso 1 1 calc R U . . .
C15 C -0.0528(7) 0.7334(5) 0.3378(3) 0.0767(19) Uani 1 1 d . U . . .
H15 H -0.107750 0.764361 0.334524 0.092 Uiso 1 1 calc R U . . .
C16 C -0.0647(6) 0.6612(5) 0.3271(3) 0.0760(18) Uani 1 1 d . U . . .
C17 C 0.0182(6) 0.6161(4) 0.3308(3) 0.0670(17) Uani 1 1 d . U . . .
H17 H 0.011054 0.568023 0.322868 0.080 Uiso 1 1 calc R U . . .
C18 C -0.1606(8) 0.6313(7) 0.3096(4) 0.103(2) Uani 1 1 d . U . . .
C19 C 0.1927(7) 0.6354(5) 0.4844(3) 0.092(3) Uani 1 1 d . U . . .
H19A H 0.130438 0.623542 0.468466 0.138 Uiso 1 1 calc R U . . .
H19B H 0.193380 0.613641 0.515412 0.138 Uiso 1 1 calc R U . . .
H19C H 0.249275 0.617989 0.466202 0.138 Uiso 1 1 calc R U . . .
C20 C 0.1455(9) 0.7260(6) 0.5760(4) 0.096(2) Uani 1 1 d . U . . .
C21 C 0.1788(7) 0.7520(5) 0.5283(3) 0.0784(18) Uani 1 1 d . U . . .
C22 C 0.1904(6) 0.8210(5) 0.5137(3) 0.0795(19) Uani 1 1 d . U . . .
H22 H 0.181352 0.861743 0.532224 0.095 Uiso 1 1 calc R U . . .
C23 C 0.2189(6) 0.8189(5) 0.4648(3) 0.0685(16) Uani 1 1 d . U . . .
C24 C 0.2356(5) 0.8722(4) 0.4300(3) 0.0672(16) Uani 1 1 d . U . . .
C25 C 0.2347(7) 0.9473(5) 0.4359(4) 0.089(2) Uani 1 1 d . U . . .
H25 H 0.221169 0.967553 0.465436 0.107 Uiso 1 1 calc R U . . .
C26 C 0.2543(7) 0.9895(5) 0.3970(4) 0.096(2) Uani 1 1 d . U . . .
H26 H 0.253889 1.038998 0.400328 0.115 Uiso 1 1 calc R U . . .
C27 C 0.2743(7) 0.9602(5) 0.3539(4) 0.087(2) Uani 1 1 d . U . . .
H27 H 0.287606 0.989908 0.328077 0.105 Uiso 1 1 calc R U . . .
C28 C 0.2750(6) 0.8879(4) 0.3479(3) 0.0667(16) Uani 1 1 d . U . . .
C29 C 0.2984(6) 0.7713(4) 0.3105(3) 0.0668(16) Uani 1 1 d . U . . .
C30 C 0.3000(5) 0.8438(5) 0.3055(3) 0.0702(16) Uani 1 1 d . U . . .
C31 C 0.3258(5) 0.8747(5) 0.2603(3) 0.0731(18) Uani 1 1 d . U . . .
H31 H 0.327195 0.924097 0.256403 0.088 Uiso 1 1 calc R U . . .
C32 C 0.3479(6) 0.8310(6) 0.2239(3) 0.0833(19) Uani 1 1 d . U . . .
C33 C 0.3429(8) 0.7557(5) 0.2289(4) 0.088(2) Uani 1 1 d . U . . .
H33 H 0.356652 0.726562 0.202863 0.105 Uiso 1 1 calc R U . . .
C34 C 0.3194(7) 0.7269(5) 0.2694(3) 0.082(2) Uani 1 1 d . U . . .
H34 H 0.315946 0.677350 0.272139 0.098 Uiso 1 1 calc R U . . .
C35 C 0.3806(8) 0.8611(7) 0.1785(4) 0.097(2) Uani 1 1 d . U . . .
F13 F 0.5406(4) 0.6450(3) 0.27931(17) 0.0996(16) Uani 1 1 d . U . . .
F14 F 0.4412(5) 0.5651(3) 0.2555(2) 0.121(2) Uani 1 1 d . U . . .
F15 F 0.6018(6) 0.5450(4) 0.2639(2) 0.144(3) Uani 1 1 d . U . . .
F16 F 0.3611(8) 0.5634(6) 0.0837(3) 0.202(3) Uani 1 1 d . U . . .
F17 F 0.4549(9) 0.6068(6) 0.0372(3) 0.219(4) Uani 1 1 d . U . . .
F18 F 0.4678(9) 0.5110(5) 0.0683(4) 0.210(3) Uani 1 1 d . U . . .
F19 F 0.9249(5) 0.6745(3) -0.03292(17) 0.1103(19) Uani 1 1 d . U . . .
F20 F 1.0033(4) 0.5777(3) -0.02187(18) 0.1031(17) Uani 1 1 d . U . . .
F21 F 0.8437(5) 0.5788(4) -0.02571(19) 0.125(2) Uani 1 1 d . U . . .
F22 F 1.0221(8) 0.5631(6) 0.1967(3) 0.224(4) Uani 1 1 d . U . . .
F23 F 1.0148(9) 0.4860(5) 0.1513(4) 0.224(3) Uani 1 1 d . U . . .
F24 F 1.1240(7) 0.5509(6) 0.1440(4) 0.218(4) Uani 1 1 d . U . . .
F25 F 1.0910(5) 0.8158(5) 0.2135(4) 0.181(3) Uani 1 1 d . U . . .
F26 F 1.0623(5) 0.8902(5) 0.2635(3) 0.163(3) Uani 1 1 d . U . . .
F27 F 1.0541(6) 0.9188(6) 0.1940(4) 0.204(4) Uani 1 1 d . U . . .
F28 F 0.7136(6) 0.9077(5) 0.3219(3) 0.190(3) Uani 1 1 d . U . . .
F29 F 0.6205(7) 0.8312(5) 0.3023(3) 0.180(3) Uani 1 1 d . U . . .
F30 F 0.6037(7) 0.9177(6) 0.2677(3) 0.195(4) Uani 1 1 d . U . . .
F31 F 0.4357(4) 0.9280(4) 0.06364(19) 0.1118(19) Uani 1 1 d . U . . .
F32 F 0.4295(4) 0.8278(3) 0.0259(3) 0.134(2) Uani 1 1 d . U . . .
F33 F 0.4688(4) 0.9219(3) -0.00835(16) 0.0965(15) Uani 1 1 d . U . . .
F34 F 0.8272(5) 0.9736(4) -0.0231(2) 0.135(2) Uani 1 1 d . U . . .
F35 F 0.9000(5) 0.9767(4) 0.0426(2) 0.145(2) Uani 1 1 d . U . . .
F36 F 0.9240(5) 0.8904(3) -0.0030(3) 0.130(2) Uani 1 1 d . U . . .
C3 C 0.5339(7) 0.5920(5) 0.2492(3) 0.0781(19) Uani 1 1 d . U . . .
C36 C 0.7856(5) 0.7863(3) 0.1772(2) 0.0474(13) Uani 1 1 d . U . . .
C37 C 0.7179(6) 0.8148(3) 0.2113(2) 0.0532(14) Uani 1 1 d . U . . .
H37 H 0.648834 0.804561 0.208958 0.064 Uiso 1 1 calc R U . . .
C38 C 0.7523(7) 0.8578(4) 0.2481(2) 0.0672(16) Uani 1 1 d . U . . .
C39 C 0.8549(7) 0.8744(4) 0.2527(3) 0.0702(17) Uani 1 1 d . U . . .
H39 H 0.877719 0.902512 0.277865 0.084 Uiso 1 1 calc R U . . .
C40 C 0.9210(6) 0.8487(4) 0.2198(3) 0.0683(16) Uani 1 1 d . U . . .
C41 C 0.8873(5) 0.8046(4) 0.1829(2) 0.0574(15) Uani 1 1 d . U . . .
H41 H 0.934604 0.786934 0.161248 0.069 Uiso 1 1 calc R U . . .
C42 C 0.6814(10) 0.8848(6) 0.2830(4) 0.107(2) Uani 1 1 d . U . . .
C43 C 1.0303(8) 0.8675(7) 0.2233(4) 0.106(2) Uani 1 1 d . U . . .
C44 C 0.8330(5) 0.6869(3) 0.1098(2) 0.0463(13) Uani 1 1 d . U . . .
C45 C 0.8460(5) 0.6747(3) 0.0617(2) 0.0479(13) Uani 1 1 d . U . . .
H45 H 0.806967 0.701084 0.040398 0.057 Uiso 1 1 calc R U . . .
C46 C 0.9140(6) 0.6254(4) 0.0436(2) 0.0580(15) Uani 1 1 d . U . . .
C47 C 0.9764(6) 0.5872(4) 0.0749(3) 0.0689(18) Uani 1 1 d . U . . .
H47 H 1.025657 0.556095 0.063173 0.083 Uiso 1 1 calc R U . . .
C48 C 0.9642(7) 0.5959(5) 0.1225(3) 0.0799(19) Uani 1 1 d . U . . .
C49 C 0.8958(5) 0.6456(4) 0.1401(2) 0.0587(16) Uani 1 1 d . U . . .
H49 H 0.890969 0.652022 0.172854 0.070 Uiso 1 1 calc R U . . .
C50 C 1.0355(11) 0.5609(8) 0.1578(5) 0.139(3) Uani 1 1 d . U . . .
C51 C 0.9219(7) 0.6142(5) -0.0085(3) 0.0742(18) Uani 1 1 d . U . . .
C52 C 0.7117(5) 0.8009(3) 0.0910(2) 0.0437(12) Uani 1 1 d . U . . .
C53 C 0.6140(5) 0.8196(3) 0.0784(2) 0.0469(13) Uani 1 1 d . U . . .
H53 H 0.560399 0.795695 0.092991 0.056 Uiso 1 1 calc R U . . .
C54 C 0.5906(5) 0.8725(4) 0.0448(2) 0.0540(14) Uani 1 1 d . U . . .
C55 C 0.6678(5) 0.9104(4) 0.0232(2) 0.0578(15) Uani 1 1 d . U . . .
H55 H 0.653555 0.945816 0.000936 0.069 Uiso 1 1 calc R U . . .
C56 C 0.7669(5) 0.8945(4) 0.0356(3) 0.0589(15) Uani 1 1 d . U . . .
C57 C 0.7887(5) 0.8412(3) 0.0684(2) 0.0510(14) Uani 1 1 d . U . . .
H57 H 0.856311 0.831644 0.075844 0.061 Uiso 1 1 calc R U . . .
C58 C 0.4827(6) 0.8872(5) 0.0323(3) 0.0714(18) Uani 1 1 d . U . . .
C59 C 0.8535(7) 0.9326(5) 0.0127(4) 0.085(2) Uani 1 1 d . U . . .
C60 C 0.6500(5) 0.6858(3) 0.1430(2) 0.0468(13) Uani 1 1 d . U . . .
C61 C 0.5898(5) 0.6552(4) 0.1069(2) 0.0575(15) Uani 1 1 d . U . . .
H61 H 0.601623 0.669147 0.075564 0.069 Uiso 1 1 calc R U . . .
C62 C 0.5149(6) 0.6061(4) 0.1152(3) 0.0726(18) Uani 1 1 d . U . . .
C63 C 0.4929(6) 0.5841(4) 0.1622(3) 0.0682(17) Uani 1 1 d . U . . .
H63 H 0.441502 0.551295 0.168710 0.082 Uiso 1 1 calc R U . . .
C64 C 0.5511(6) 0.6135(4) 0.1976(3) 0.0599(15) Uani 1 1 d . U . . .
C65 C 0.6284(5) 0.6617(3) 0.1888(2) 0.0502(14) Uani 1 1 d . U . . .
H65 H 0.667086 0.678520 0.214123 0.060 Uiso 1 1 calc R U . . .
C66 C 0.4654(12) 0.5759(9) 0.0740(5) 0.151(3) Uani 1 1 d . U . . .
B02K B 0.7446(6) 0.7396(4) 0.1309(2) 0.0463(13) 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 N1 1.996(6) . ?
Ir01 N2 2.146(7) . ?
Ir01 N4 2.010(6) . ?
Ir01 N5 2.175(6) . ?
Ir01 C13 2.001(7) . ?
Ir01 C29 2.005(8) . ?
F1 C1 1.318(10) . ?
F2 C1 1.314(11) . ?
F3 C1 1.338(11) . ?
F4 C20 1.286(11) . ?
F5 C20 1.301(12) . ?
F6 C20 1.303(12) . ?
F7 C18 1.267(12) . ?
F8 C18 1.351(13) . ?
F9 C18 1.262(12) . ?
F10 C35 1.308(12) . ?
F11 C35 1.317(11) . ?
F12 C35 1.342(12) . ?
N1 C24 1.335(9) . ?
N1 C28 1.383(9) . ?
N2 N3 1.339(9) . ?
N2 C23 1.357(10) . ?
N3 C19 1.434(11) . ?
N3 C21 1.359(11) . ?
N4 C7 1.365(8) . ?
N4 C11 1.356(8) . ?
N5 N6 1.350(8) . ?
N5 C6 1.356(9) . ?
N6 C2 1.449(10) . ?
N6 C4 1.355(10) . ?
C1 C4 1.497(12) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C4 C5 1.355(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.398(9) . ?
C6 C7 1.456(10) . ?
C7 C8 1.376(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.397(11) . ?
C9 H9 0.9300 . ?
C9 C10 1.372(11) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(10) . ?
C11 C12 1.461(10) . ?
C12 C13 1.430(10) . ?
C12 C17 1.388(10) . ?
C13 C14 1.418(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.392(12) . ?
C16 C17 1.382(11) . ?
C16 C18 1.464(12) . ?
C17 H17 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.492(14) . ?
C21 C22 1.360(12) . ?
C22 H22 0.9300 . ?
C22 C23 1.424(11) . ?
C23 C24 1.414(11) . ?
C24 C25 1.413(11) . ?
C25 H25 0.9300 . ?
C25 C26 1.371(13) . ?
C26 H26 0.9300 . ?
C26 C27 1.354(14) . ?
C27 H27 0.9300 . ?
C27 C28 1.362(11) . ?
C28 C30 1.485(11) . ?
C29 C30 1.362(11) . ?
C29 C34 1.447(12) . ?
C30 C31 1.436(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.342(12) . ?
C32 C33 1.416(12) . ?
C32 C35 1.457(12) . ?
C33 H33 0.9300 . ?
C33 C34 1.297(13) . ?
C34 H34 0.9300 . ?
F13 C3 1.304(10) . ?
F14 C3 1.330(10) . ?
F15 C3 1.319(10) . ?
F16 F18 1.764(14) . ?
F16 C66 1.418(18) . ?
F17 C66 1.191(16) . ?
F18 C66 1.223(17) . ?
F19 C51 1.321(10) . ?
F20 C51 1.323(9) . ?
F21 C51 1.315(10) . ?
F22 C50 1.109(13) . ?
F23 C50 1.436(18) . ?
F24 C50 1.241(14) . ?
F25 C43 1.284(13) . ?
F26 C43 1.279(12) . ?
F27 C43 1.301(14) . ?
F28 C42 1.250(11) . ?
F29 C42 1.392(14) . ?
F30 C42 1.267(12) . ?
F31 C58 1.319(9) . ?
F32 C58 1.324(10) . ?
F33 C58 1.327(9) . ?
F34 C59 1.309(10) . ?
F35 C59 1.326(11) . ?
F36 C59 1.295(10) . ?
C3 C64 1.519(10) . ?
C36 C37 1.412(9) . ?
C36 C41 1.389(9) . ?
C36 B02K 1.657(9) . ?
C37 H37 0.9300 . ?
C37 C38 1.384(9) . ?
C38 C39 1.391(11) . ?
C38 C42 1.444(12) . ?
C39 H39 0.9300 . ?
C39 C40 1.358(11) . ?
C40 C41 1.396(9) . ?
C40 C43 1.482(13) . ?
C41 H41 0.9300 . ?
C44 C45 1.382(8) . ?
C44 C49 1.414(9) . ?
C44 B02K 1.635(9) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(9) . ?
C46 C47 1.399(10) . ?
C46 C51 1.481(10) . ?
C47 H47 0.9300 . ?
C47 C48 1.358(10) . ?
C48 C49 1.384(10) . ?
C48 C50 1.513(13) . ?
C49 H49 0.9300 . ?
C52 C53 1.379(8) . ?
C52 C57 1.412(8) . ?
C52 B02K 1.659(9) . ?
C53 H53 0.9300 . ?
C53 C54 1.401(9) . ?
C54 C55 1.378(9) . ?
C54 C58 1.487(10) . ?
C55 H55 0.9300 . ?
C55 C56 1.382(10) . ?
C56 C57 1.387(9) . ?
C56 C59 1.490(10) . ?
C57 H57 0.9300 . ?
C60 C61 1.409(9) . ?
C60 C65 1.392(8) . ?
C60 B02K 1.635(10) . ?
C61 H61 0.9300 . ?
C61 C62 1.367(10) . ?
C62 C63 1.411(11) . ?
C62 C66 1.445(13) . ?
C63 H63 0.9300 . ?
C63 C64 1.371(10) . ?
C64 C65 1.381(9) . ?
C65 H65 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
N1 Ir01 N2 76.1(2) . . ?
N1 Ir01 N4 178.0(2) . . ?
N1 Ir01 N5 101.6(2) . . ?
N1 Ir01 C13 100.5(3) . . ?
N1 Ir01 C29 81.6(3) . . ?
N2 Ir01 N5 93.7(2) . . ?
N4 Ir01 N2 105.6(2) . . ?
N4 Ir01 N5 77.3(2) . . ?
C13 Ir01 N2 92.5(3) . . ?
C13 Ir01 N4 80.6(3) . . ?
C13 Ir01 N5 157.9(3) . . ?
C13 Ir01 C29 89.7(3) . . ?
C29 Ir01 N2 157.6(3) . . ?
C29 Ir01 N4 96.7(3) . . ?
C29 Ir01 N5 92.6(3) . . ?
C24 N1 Ir01 121.0(5) . . ?
C24 N1 C28 122.2(7) . . ?
C28 N1 Ir01 116.5(5) . . ?
N3 N2 Ir01 142.9(6) . . ?
N3 N2 C23 104.6(7) . . ?
C23 N2 Ir01 112.4(5) . . ?
N2 N3 C19 117.9(7) . . ?
N2 N3 C21 114.1(8) . . ?
C21 N3 C19 127.9(8) . . ?
C7 N4 Ir01 119.6(4) . . ?
C11 N4 Ir01 117.5(4) . . ?
C11 N4 C7 122.9(6) . . ?
N6 N5 Ir01 140.1(5) . . ?
N6 N5 C6 107.3(6) . . ?
C6 N5 Ir01 112.6(5) . . ?
N5 N6 C2 120.2(6) . . ?
N5 N6 C4 109.5(6) . . ?
C4 N6 C2 130.2(7) . . ?
F1 C1 F3 107.5(8) . . ?
F1 C1 C4 113.1(7) . . ?
F2 C1 F1 107.6(8) . . ?
F2 C1 F3 106.1(8) . . ?
F2 C1 C4 111.7(9) . . ?
F3 C1 C4 110.6(8) . . ?
N6 C2 H2A 109.5 . . ?
N6 C2 H2B 109.5 . . ?
N6 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N6 C4 C1 122.6(8) . . ?
C5 C4 N6 108.4(7) . . ?
C5 C4 C1 129.0(8) . . ?
C4 C5 H5 126.8 . . ?
C4 C5 C6 106.5(7) . . ?
C6 C5 H5 126.8 . . ?
N5 C6 C5 108.3(7) . . ?
N5 C6 C7 116.8(6) . . ?
C5 C6 C7 134.9(7) . . ?
N4 C7 C6 113.7(6) . . ?
N4 C7 C8 120.0(7) . . ?
C8 C7 C6 126.2(7) . . ?
C7 C8 H8 121.0 . . ?
C7 C8 C9 117.9(7) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.8(7) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C11 120.4(7) . . ?
C11 C10 H10 119.8 . . ?
N4 C11 C10 117.8(7) . . ?
N4 C11 C12 113.1(6) . . ?
C10 C11 C12 129.0(7) . . ?
C13 C12 C11 114.9(6) . . ?
C17 C12 C11 124.3(7) . . ?
C17 C12 C13 120.8(7) . . ?
C12 C13 Ir01 113.9(5) . . ?
C14 C13 Ir01 129.9(6) . . ?
C14 C13 C12 116.2(7) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.9(8) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(8) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C18 122.6(9) . . ?
C17 C16 C15 119.1(8) . . ?
C17 C16 C18 118.2(9) . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.2(8) . . ?
C16 C17 H17 119.4 . . ?
F7 C18 F8 98.5(9) . . ?
F7 C18 C16 114.6(9) . . ?
F8 C18 C16 113.3(10) . . ?
F9 C18 F7 107.4(11) . . ?
F9 C18 F8 103.3(10) . . ?
F9 C18 C16 117.4(9) . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
F4 C20 F5 107.8(10) . . ?
F4 C20 F6 106.5(11) . . ?
F4 C20 C21 114.5(9) . . ?
F5 C20 F6 105.8(9) . . ?
F5 C20 C21 111.3(10) . . ?
F6 C20 C21 110.5(9) . . ?
N3 C21 C20 127.1(9) . . ?
N3 C21 C22 105.2(8) . . ?
C22 C21 C20 127.7(9) . . ?
C21 C22 H22 126.5 . . ?
C21 C22 C23 107.0(8) . . ?
C23 C22 H22 126.5 . . ?
N2 C23 C22 109.0(8) . . ?
N2 C23 C24 117.3(7) . . ?
C24 C23 C22 133.6(8) . . ?
N1 C24 C23 112.9(7) . . ?
N1 C24 C25 119.1(8) . . ?
C25 C24 C23 128.1(8) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.4(8) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.1(8) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.6 . . ?
C26 C27 C28 120.8(9) . . ?
C28 C27 H27 119.6 . . ?
N1 C28 C30 110.8(6) . . ?
C27 C28 N1 118.4(8) . . ?
C27 C28 C30 130.7(8) . . ?
C30 C29 Ir01 113.1(6) . . ?
C30 C29 C34 119.0(8) . . ?
C34 C29 Ir01 127.8(7) . . ?
C29 C30 C28 117.8(7) . . ?
C29 C30 C31 119.7(8) . . ?
C31 C30 C28 122.5(8) . . ?
C30 C31 H31 120.6 . . ?
C32 C31 C30 118.8(9) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 C33 121.2(9) . . ?
C31 C32 C35 119.8(10) . . ?
C33 C32 C35 119.0(10) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(10) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 H34 119.8 . . ?
C33 C34 C29 120.5(9) . . ?
C33 C34 H34 119.8 . . ?
F10 C35 F11 105.2(10) . . ?
F10 C35 F12 104.6(9) . . ?
F10 C35 C32 114.5(9) . . ?
F11 C35 F12 102.8(9) . . ?
F11 C35 C32 113.4(9) . . ?
F12 C35 C32 115.2(10) . . ?
C66 F16 F18 43.5(8) . . ?
C66 F18 F16 53.0(9) . . ?
F13 C3 F14 105.2(7) . . ?
F13 C3 F15 104.8(8) . . ?
F13 C3 C64 114.1(7) . . ?
F14 C3 C64 111.2(8) . . ?
F15 C3 F14 109.1(8) . . ?
F15 C3 C64 111.9(7) . . ?
C37 C36 B02K 121.7(6) . . ?
C41 C36 C37 116.0(6) . . ?
C41 C36 B02K 122.2(6) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.2(7) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C39 121.1(7) . . ?
C37 C38 C42 119.8(9) . . ?
C39 C38 C42 119.0(8) . . ?
C38 C39 H39 120.7 . . ?
C40 C39 C38 118.6(7) . . ?
C40 C39 H39 120.7 . . ?
C39 C40 C41 120.8(7) . . ?
C39 C40 C43 119.5(8) . . ?
C41 C40 C43 119.8(8) . . ?
C36 C41 C40 122.4(7) . . ?
C36 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
F28 C42 F29 95.7(9) . . ?
F28 C42 F30 113.7(10) . . ?
F28 C42 C38 119.7(11) . . ?
F29 C42 C38 112.7(9) . . ?
F30 C42 F29 91.0(11) . . ?
F30 C42 C38 117.5(9) . . ?
F25 C43 F27 105.7(12) . . ?
F25 C43 C40 114.3(9) . . ?
F26 C43 F25 103.5(10) . . ?
F26 C43 F27 103.6(10) . . ?
F26 C43 C40 117.1(10) . . ?
F27 C43 C40 111.4(10) . . ?
C45 C44 C49 115.2(6) . . ?
C45 C44 B02K 122.8(6) . . ?
C49 C44 B02K 121.8(5) . . ?
C44 C45 H45 118.3 . . ?
C46 C45 C44 123.5(6) . . ?
C46 C45 H45 118.3 . . ?
C45 C46 C47 119.3(6) . . ?
C45 C46 C51 120.3(7) . . ?
C47 C46 C51 120.5(7) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(7) . . ?
C48 C47 H47 120.4 . . ?
C47 C48 C49 120.6(7) . . ?
C47 C48 C50 121.3(8) . . ?
C49 C48 C50 117.4(8) . . ?
C44 C49 H49 118.9 . . ?
C48 C49 C44 122.1(6) . . ?
C48 C49 H49 118.9 . . ?
F22 C50 F23 97.6(12) . . ?
F22 C50 F24 117.5(15) . . ?
F22 C50 C48 122.1(11) . . ?
F23 C50 C48 102.8(12) . . ?
F24 C50 F23 89.5(10) . . ?
F24 C50 C48 116.2(11) . . ?
F19 C51 F20 105.5(7) . . ?
F19 C51 C46 113.2(7) . . ?
F20 C51 C46 114.2(7) . . ?
F21 C51 F19 105.2(8) . . ?
F21 C51 F20 105.6(7) . . ?
F21 C51 C46 112.3(7) . . ?
C53 C52 C57 114.7(6) . . ?
C53 C52 B02K 126.3(6) . . ?
C57 C52 B02K 119.0(5) . . ?
C52 C53 H53 118.1 . . ?
C52 C53 C54 123.8(6) . . ?
C54 C53 H53 118.1 . . ?
C53 C54 C58 119.8(7) . . ?
C55 C54 C53 119.8(6) . . ?
C55 C54 C58 120.4(6) . . ?
C54 C55 H55 120.9 . . ?
C54 C55 C56 118.3(6) . . ?
C56 C55 H55 120.9 . . ?
C55 C56 C57 121.1(6) . . ?
C55 C56 C59 120.6(7) . . ?
C57 C56 C59 118.2(7) . . ?
C52 C57 H57 118.9 . . ?
C56 C57 C52 122.2(6) . . ?
C56 C57 H57 118.9 . . ?
F31 C58 F32 109.2(8) . . ?
F31 C58 F33 103.1(6) . . ?
F31 C58 C54 113.4(7) . . ?
F32 C58 F33 102.7(7) . . ?
F32 C58 C54 112.5(7) . . ?
F33 C58 C54 115.0(7) . . ?
F34 C59 F35 104.2(8) . . ?
F34 C59 C56 114.1(8) . . ?
F35 C59 C56 112.1(8) . . ?
F36 C59 F34 106.4(8) . . ?
F36 C59 F35 105.3(9) . . ?
F36 C59 C56 113.8(7) . . ?
C61 C60 B02K 121.9(5) . . ?
C65 C60 C61 114.7(6) . . ?
C65 C60 B02K 123.1(6) . . ?
C60 C61 H61 118.2 . . ?
C62 C61 C60 123.6(7) . . ?
C62 C61 H61 118.2 . . ?
C61 C62 C63 120.3(7) . . ?
C61 C62 C66 116.7(9) . . ?
C63 C62 C66 122.9(9) . . ?
C62 C63 H63 121.7 . . ?
C64 C63 C62 116.6(7) . . ?
C64 C63 H63 121.7 . . ?
C63 C64 C3 120.3(7) . . ?
C63 C64 C65 122.8(7) . . ?
C65 C64 C3 116.9(7) . . ?
C60 C65 H65 119.0 . . ?
C64 C65 C60 121.9(6) . . ?
C64 C65 H65 119.0 . . ?
F16 C66 C62 110.2(13) . . ?
F17 C66 F16 97.8(13) . . ?
F17 C66 F18 111.8(14) . . ?
F17 C66 C62 123.9(13) . . ?
F18 C66 F16 83.5(11) . . ?
F18 C66 C62 118.7(14) . . ?
C36 B02K C52 104.6(5) . . ?
C44 B02K C36 111.7(5) . . ?
C44 B02K C52 110.9(5) . . ?
C44 B02K C60 104.2(5) . . ?
C60 B02K C36 114.1(5) . . ?
C60 B02K C52 111.5(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ir01 N1 C24 C23 -4.4(9) . . . . ?
Ir01 N1 C24 C25 175.1(6) . . . . ?
Ir01 N1 C28 C27 -175.2(6) . . . . ?
Ir01 N1 C28 C30 1.8(8) . . . . ?
Ir01 N2 N3 C19 -2.5(13) . . . . ?
Ir01 N2 N3 C21 -178.8(7) . . . . ?
Ir01 N2 C23 C22 179.8(5) . . . . ?
Ir01 N2 C23 C24 2.4(9) . . . . ?
Ir01 N4 C7 C6 -0.4(7) . . . . ?
Ir01 N4 C7 C8 177.9(5) . . . . ?
Ir01 N4 C11 C10 -178.4(5) . . . . ?
Ir01 N4 C11 C12 1.0(7) . . . . ?
Ir01 N5 N6 C2 -0.2(11) . . . . ?
Ir01 N5 N6 C4 -179.7(5) . . . . ?
Ir01 N5 C6 C5 179.2(4) . . . . ?
Ir01 N5 C6 C7 -0.4(7) . . . . ?
Ir01 C13 C14 C15 178.4(6) . . . . ?
Ir01 C29 C30 C28 -2.9(9) . . . . ?
Ir01 C29 C30 C31 176.8(5) . . . . ?
Ir01 C29 C34 C33 -176.4(7) . . . . ?
F1 C1 C4 N6 -60.2(12) . . . . ?
F1 C1 C4 C5 122.1(10) . . . . ?
F2 C1 C4 N6 178.2(7) . . . . ?
F2 C1 C4 C5 0.6(13) . . . . ?
F3 C1 C4 N6 60.3(11) . . . . ?
F3 C1 C4 C5 -117.3(10) . . . . ?
F4 C20 C21 N3 43.2(16) . . . . ?
F4 C20 C21 C22 -139.5(11) . . . . ?
F5 C20 C21 N3 165.7(9) . . . . ?
F5 C20 C21 C22 -17.0(15) . . . . ?
F6 C20 C21 N3 -77.0(13) . . . . ?
F6 C20 C21 C22 100.3(13) . . . . ?
N1 C24 C25 C26 -0.3(13) . . . . ?
N1 C28 C30 C29 0.8(10) . . . . ?
N1 C28 C30 C31 -178.9(6) . . . . ?
N2 N3 C21 C20 178.3(9) . . . . ?
N2 N3 C21 C22 0.6(10) . . . . ?
N2 C23 C24 N1 1.0(10) . . . . ?
N2 C23 C24 C25 -178.5(8) . . . . ?
N3 N2 C23 C22 1.4(9) . . . . ?
N3 N2 C23 C24 -176.0(7) . . . . ?
N3 C21 C22 C23 0.3(10) . . . . ?
N4 C7 C8 C9 2.4(10) . . . . ?
N4 C11 C12 C13 -1.4(9) . . . . ?
N4 C11 C12 C17 178.4(6) . . . . ?
N5 N6 C4 C1 -177.7(7) . . . . ?
N5 N6 C4 C5 0.4(8) . . . . ?
N5 C6 C7 N4 0.5(8) . . . . ?
N5 C6 C7 C8 -177.6(6) . . . . ?
N6 N5 C6 C5 -0.8(7) . . . . ?
N6 N5 C6 C7 179.6(5) . . . . ?
N6 C4 C5 C6 -0.9(8) . . . . ?
C1 C4 C5 C6 177.0(8) . . . . ?
C2 N6 C4 C1 2.9(13) . . . . ?
C2 N6 C4 C5 -179.1(7) . . . . ?
C4 C5 C6 N5 1.1(8) . . . . ?
C4 C5 C6 C7 -179.5(7) . . . . ?
C5 C6 C7 N4 -178.9(7) . . . . ?
C5 C6 C7 C8 3.0(12) . . . . ?
C6 N5 N6 C2 179.8(6) . . . . ?
C6 N5 N6 C4 0.3(7) . . . . ?
C6 C7 C8 C9 -179.6(6) . . . . ?
C7 N4 C11 C10 1.4(10) . . . . ?
C7 N4 C11 C12 -179.1(6) . . . . ?
C7 C8 C9 C10 -2.5(11) . . . . ?
C8 C9 C10 C11 2.0(12) . . . . ?
C9 C10 C11 N4 -1.4(11) . . . . ?
C9 C10 C11 C12 179.2(7) . . . . ?
C10 C11 C12 C13 177.9(7) . . . . ?
C10 C11 C12 C17 -2.3(12) . . . . ?
C11 N4 C7 C6 179.8(6) . . . . ?
C11 N4 C7 C8 -2.0(10) . . . . ?
C11 C12 C13 Ir01 1.2(8) . . . . ?
C11 C12 C13 C14 -179.4(6) . . . . ?
C11 C12 C17 C16 179.0(7) . . . . ?
C12 C13 C14 C15 -0.9(11) . . . . ?
C13 C12 C17 C16 -1.2(11) . . . . ?
C13 C14 C15 C16 1.4(13) . . . . ?
C14 C15 C16 C17 -1.7(13) . . . . ?
C14 C15 C16 C18 -178.5(9) . . . . ?
C15 C16 C17 C12 1.7(12) . . . . ?
C15 C16 C18 F7 -119.5(12) . . . . ?
C15 C16 C18 F8 -7.5(15) . . . . ?
C15 C16 C18 F9 112.9(13) . . . . ?
C17 C12 C13 Ir01 -178.6(5) . . . . ?
C17 C12 C13 C14 0.8(10) . . . . ?
C17 C16 C18 F7 63.8(13) . . . . ?
C17 C16 C18 F8 175.8(9) . . . . ?
C17 C16 C18 F9 -63.8(15) . . . . ?
C18 C16 C17 C12 178.5(8) . . . . ?
C19 N3 C21 C20 2.5(15) . . . . ?
C19 N3 C21 C22 -175.3(8) . . . . ?
C20 C21 C22 C23 -177.4(9) . . . . ?
C21 C22 C23 N2 -1.1(10) . . . . ?
C21 C22 C23 C24 175.7(9) . . . . ?
C22 C23 C24 N1 -175.6(8) . . . . ?
C22 C23 C24 C25 4.9(16) . . . . ?
C23 N2 N3 C19 175.1(7) . . . . ?
C23 N2 N3 C21 -1.2(9) . . . . ?
C23 C24 C25 C26 179.1(8) . . . . ?
C24 N1 C28 C27 -0.4(11) . . . . ?
C24 N1 C28 C30 176.5(6) . . . . ?
C24 C25 C26 C27 -0.1(15) . . . . ?
C25 C26 C27 C28 0.3(15) . . . . ?
C26 C27 C28 N1 0.0(13) . . . . ?
C26 C27 C28 C30 -176.2(9) . . . . ?
C27 C28 C30 C29 177.2(9) . . . . ?
C27 C28 C30 C31 -2.5(14) . . . . ?
C28 N1 C24 C23 -178.9(7) . . . . ?
C28 N1 C24 C25 0.6(11) . . . . ?
C28 C30 C31 C32 179.7(7) . . . . ?
C29 C30 C31 C32 0.0(12) . . . . ?
C30 C29 C34 C33 2.5(13) . . . . ?
C30 C31 C32 C33 2.1(13) . . . . ?
C30 C31 C32 C35 -176.1(8) . . . . ?
C31 C32 C33 C34 -1.9(15) . . . . ?
C31 C32 C35 F10 -47.6(14) . . . . ?
C31 C32 C35 F11 73.1(13) . . . . ?
C31 C32 C35 F12 -168.9(9) . . . . ?
C32 C33 C34 C29 -0.4(15) . . . . ?
C33 C32 C35 F10 134.1(10) . . . . ?
C33 C32 C35 F11 -105.2(12) . . . . ?
C33 C32 C35 F12 12.9(14) . . . . ?
C34 C29 C30 C28 178.1(7) . . . . ?
C34 C29 C30 C31 -2.2(12) . . . . ?
C35 C32 C33 C34 176.4(10) . . . . ?
F13 C3 C64 C63 -140.3(8) . . . . ?
F13 C3 C64 C65 41.2(11) . . . . ?
F14 C3 C64 C63 -21.5(11) . . . . ?
F14 C3 C64 C65 160.0(7) . . . . ?
F15 C3 C64 C63 100.8(10) . . . . ?
F15 C3 C64 C65 -77.7(10) . . . . ?
F16 F18 C66 F17 -95.8(15) . . . . ?
F16 F18 C66 C62 109.5(18) . . . . ?
F18 F16 C66 F17 111.2(14) . . . . ?
F18 F16 C66 C62 -118.2(17) . . . . ?
C3 C64 C65 C60 -179.1(6) . . . . ?
C36 C37 C38 C39 0.1(11) . . . . ?
C36 C37 C38 C42 -178.6(8) . . . . ?
C37 C36 C41 C40 -0.1(10) . . . . ?
C37 C36 B02K C44 -157.0(6) . . . . ?
C37 C36 B02K C52 83.0(7) . . . . ?
C37 C36 B02K C60 -39.0(8) . . . . ?
C37 C38 C39 C40 1.3(12) . . . . ?
C37 C38 C42 F28 162.1(10) . . . . ?
C37 C38 C42 F29 50.8(12) . . . . ?
C37 C38 C42 F30 -53.0(16) . . . . ?
C38 C39 C40 C41 -2.1(12) . . . . ?
C38 C39 C40 C43 178.3(9) . . . . ?
C39 C38 C42 F28 -16.6(16) . . . . ?
C39 C38 C42 F29 -127.8(10) . . . . ?
C39 C38 C42 F30 128.3(12) . . . . ?
C39 C40 C41 C36 1.5(12) . . . . ?
C39 C40 C43 F25 140.0(11) . . . . ?
C39 C40 C43 F26 18.8(16) . . . . ?
C39 C40 C43 F27 -100.3(12) . . . . ?
C41 C36 C37 C38 -0.6(9) . . . . ?
C41 C36 B02K C44 28.4(8) . . . . ?
C41 C36 B02K C52 -91.6(7) . . . . ?
C41 C36 B02K C60 146.3(6) . . . . ?
C41 C40 C43 F25 -39.6(15) . . . . ?
C41 C40 C43 F26 -160.9(10) . . . . ?
C41 C40 C43 F27 80.1(13) . . . . ?
C42 C38 C39 C40 179.9(8) . . . . ?
C43 C40 C41 C36 -178.8(8) . . . . ?
C44 C45 C46 C47 -2.5(11) . . . . ?
C44 C45 C46 C51 178.5(7) . . . . ?
C45 C44 C49 C48 -0.8(11) . . . . ?
C45 C44 B02K C36 -141.9(6) . . . . ?
C45 C44 B02K C52 -25.6(8) . . . . ?
C45 C44 B02K C60 94.4(7) . . . . ?
C45 C46 C47 C48 4.2(12) . . . . ?
C45 C46 C51 F19 45.4(11) . . . . ?
C45 C46 C51 F20 166.3(7) . . . . ?
C45 C46 C51 F21 -73.5(10) . . . . ?
C46 C47 C48 C49 -4.3(14) . . . . ?
C46 C47 C48 C50 -174.7(10) . . . . ?
C47 C46 C51 F19 -133.5(8) . . . . ?
C47 C46 C51 F20 -12.7(11) . . . . ?
C47 C46 C51 F21 107.5(9) . . . . ?
C47 C48 C49 C44 2.7(13) . . . . ?
C47 C48 C50 F22 -173.8(16) . . . . ?
C47 C48 C50 F23 -66.2(14) . . . . ?
C47 C48 C50 F24 30(2) . . . . ?
C49 C44 C45 C46 0.8(10) . . . . ?
C49 C44 B02K C36 43.9(8) . . . . ?
C49 C44 B02K C52 160.1(6) . . . . ?
C49 C44 B02K C60 -79.8(7) . . . . ?
C49 C48 C50 F22 16(2) . . . . ?
C49 C48 C50 F23 123.1(11) . . . . ?
C49 C48 C50 F24 -141.0(14) . . . . ?
C50 C48 C49 C44 173.4(10) . . . . ?
C51 C46 C47 C48 -176.8(8) . . . . ?
C52 C53 C54 C55 -1.7(10) . . . . ?
C52 C53 C54 C58 177.9(6) . . . . ?
C53 C52 C57 C56 -1.0(9) . . . . ?
C53 C52 B02K C36 -106.6(7) . . . . ?
C53 C52 B02K C44 132.9(6) . . . . ?
C53 C52 B02K C60 17.2(9) . . . . ?
C53 C54 C55 C56 0.2(10) . . . . ?
C53 C54 C58 F31 80.3(9) . . . . ?
C53 C54 C58 F32 -44.3(10) . . . . ?
C53 C54 C58 F33 -161.4(7) . . . . ?
C54 C55 C56 C57 0.8(11) . . . . ?
C54 C55 C56 C59 178.7(7) . . . . ?
C55 C54 C58 F31 -100.2(8) . . . . ?
C55 C54 C58 F32 135.3(8) . . . . ?
C55 C54 C58 F33 18.1(11) . . . . ?
C55 C56 C57 C52 -0.4(11) . . . . ?
C55 C56 C59 F34 -8.4(13) . . . . ?
C55 C56 C59 F35 109.8(9) . . . . ?
C55 C56 C59 F36 -130.9(9) . . . . ?
C57 C52 C53 C54 2.0(9) . . . . ?
C57 C52 B02K C36 70.4(7) . . . . ?
C57 C52 B02K C44 -50.2(8) . . . . ?
C57 C52 B02K C60 -165.8(5) . . . . ?
C57 C56 C59 F34 169.5(8) . . . . ?
C57 C56 C59 F35 -72.3(10) . . . . ?
C57 C56 C59 F36 47.0(12) . . . . ?
C58 C54 C55 C56 -179.4(7) . . . . ?
C59 C56 C57 C52 -178.3(7) . . . . ?
C60 C61 C62 C63 1.0(12) . . . . ?
C60 C61 C62 C66 -175.4(10) . . . . ?
C61 C60 C65 C64 -2.3(9) . . . . ?
C61 C60 B02K C36 164.5(6) . . . . ?
C61 C60 B02K C44 -73.4(7) . . . . ?
C61 C60 B02K C52 46.3(8) . . . . ?
C61 C62 C63 C64 -1.0(12) . . . . ?
C61 C62 C66 F16 -144.9(11) . . . . ?
C61 C62 C66 F17 -30(2) . . . . ?
C61 C62 C66 F18 121.5(16) . . . . ?
C62 C63 C64 C3 -179.0(7) . . . . ?
C62 C63 C64 C65 -0.6(11) . . . . ?
C63 C62 C66 F16 38.7(18) . . . . ?
C63 C62 C66 F17 153.6(16) . . . . ?
C63 C62 C66 F18 -55(2) . . . . ?
C63 C64 C65 C60 2.4(11) . . . . ?
C65 C60 C61 C62 0.6(10) . . . . ?
C65 C60 B02K C36 -21.4(9) . . . . ?
C65 C60 B02K C44 100.7(7) . . . . ?
C65 C60 B02K C52 -139.7(6) . . . . ?
C66 C62 C63 C64 175.2(11) . . . . ?
B02K C36 C37 C38 -175.6(6) . . . . ?
B02K C36 C41 C40 174.8(6) . . . . ?
B02K C44 C45 C46 -173.8(6) . . . . ?
B02K C44 C49 C48 173.8(7) . . . . ?
B02K C52 C53 C54 179.1(6) . . . . ?
B02K C52 C57 C56 -178.3(6) . . . . ?
B02K C60 C61 C62 175.1(7) . . . . ?
B02K C60 C65 C64 -176.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
