# Supplementary Information (SI) for Chemical Communications.
# 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_IrCl_complex_1
_database_code_depnum_ccdc_archive 'CCDC 2389980'
loop_
_audit_author_name
_audit_author_address
'Takashi Komuro'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-10-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H24 Cl2 Ir2 Li, C2 F6 N O4 S2, C2 H2 Cl4'
_chemical_formula_sum            'C80 H26 Cl6 F6 Ir2 Li N O4 S2'
_chemical_formula_weight         1847.18

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'
Cl Cl 0.1484 0.1585 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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                   13.6564(2)
_cell_length_b                   14.5752(4)
_cell_length_c                   15.8044(4)
_cell_angle_alpha                115.334(3)
_cell_angle_beta                 98.0777(16)
_cell_angle_gamma                92.7062(16)
_cell_volume                     2794.71(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28925
_cell_measurement_theta_min      1.9870
_cell_measurement_theta_max      30.7370

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_F_000             1780
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.205
_shelx_estimated_absorpt_T_min   0.356
_shelx_estimated_absorpt_T_max   0.624
_exptl_absorpt_correction_T_min  0.57276
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_oxdiff_exptl_absorpt_empirical_full_min 0.814
_oxdiff_exptl_absorpt_empirical_full_max 1.626
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            50708
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.040
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994

_reflns_number_total             12686
_reflns_number_gt                10959
_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.
 
 _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       
;
'CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)'
;
_computing_cell_refinement       
;
'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
;
_computing_data_reduction        
;
'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
;
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
'Mercury 4.3.1', 'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;
_computing_publication_material  
;
'Yadokari-XG (Wakita, Nemoto et al., 2009)', 'Olex2 1.5 (Dolomanov et al., 2009)'
;

_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)+(0.0460P)²+20.6009P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12686
_refine_ls_number_parameters     1036
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0947
_refine_ls_wR_factor_gt          0.0909
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.163
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.168

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 0.38375(2) 0.29690(2) 0.65583(2) 0.01542(6) Uani 1 1 d . . . . .
Ir2 Ir 0.42455(2) 0.55261(2) 0.81580(2) 0.01468(6) Uani 1 1 d . . . . .
Cl1 Cl 0.39781(9) 0.39372(9) 0.82490(9) 0.0192(2) Uani 1 1 d . . . . .
Cl2 Cl 0.29471(9) 0.44968(9) 0.66684(9) 0.0197(2) Uani 1 1 d . . . . .
C1 C 0.5450(4) 0.3048(4) 0.6843(3) 0.0152(9) Uani 1 1 d . . . . .
C2 C 0.5146(3) 0.3836(4) 0.6521(3) 0.0134(9) Uani 1 1 d . . . . .
C3 C 0.5327(3) 0.4966(4) 0.7229(3) 0.0143(9) Uani 1 1 d . . . . .
C4 C 0.5805(4) 0.5283(4) 0.8246(3) 0.0156(9) Uani 1 1 d . . . . .
C5 C 0.6183(4) 0.4458(4) 0.8477(3) 0.0158(9) Uani 1 1 d . . . . .
C6 C 0.6016(4) 0.3430(4) 0.7833(3) 0.0157(9) Uani 1 1 d . . . . .
Li1A Li 0.687(3) 0.456(5) 0.724(4) 0.040(9) Uani 0.55(14) 1 d . U P A 1
Li1B Li 0.679(3) 0.418(7) 0.697(5) 0.044(11) Uani 0.45(14) 1 d . U P A 2
C7 C 0.2545(4) 0.2099(4) 0.6591(4) 0.0236(11) Uani 1 1 d . . . . .
H1 H 0.222508 0.245927 0.715889 0.028 Uiso 1 1 calc R U . . .
C8 C 0.3415(4) 0.1670(4) 0.6783(4) 0.0239(11) Uani 1 1 d . . . . .
H2 H 0.358908 0.178958 0.746072 0.029 Uiso 1 1 calc R U . . .
C9 C 0.3148(4) 0.2332(4) 0.5076(4) 0.0213(11) Uani 1 1 d . . . . .
H3 H 0.331258 0.276008 0.475023 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3887(4) 0.1730(4) 0.5159(4) 0.0211(11) Uani 1 1 d . . . . .
H4 H 0.448546 0.181877 0.489096 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3170(4) 0.6061(4) 0.9073(4) 0.0231(11) Uani 1 1 d . . . . .
H5 H 0.271447 0.550200 0.907053 0.028 Uiso 1 1 calc R U . . .
C12 C 0.4133(4) 0.6233(4) 0.9636(4) 0.0230(11) Uani 1 1 d . . . . .
H6 H 0.422102 0.576385 0.994602 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3850(4) 0.6793(4) 0.7866(4) 0.0211(11) Uani 1 1 d . . . . .
H7 H 0.393643 0.671132 0.721994 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4727(4) 0.7122(4) 0.8533(4) 0.0191(10) Uani 1 1 d . . . . .
H8 H 0.532651 0.721336 0.826582 0.023 Uiso 1 1 calc R U . . .
C15 C 0.1811(4) 0.1601(5) 0.5650(4) 0.0274(12) Uani 1 1 d . . . . .
H9 H 0.112533 0.171171 0.577288 0.033 Uiso 1 1 calc R U . . .
H10 H 0.184694 0.085450 0.534873 0.033 Uiso 1 1 calc R U . . .
C16 C 0.2044(4) 0.2047(5) 0.4971(4) 0.0274(12) Uani 1 1 d . . . . .
H11 H 0.178341 0.153919 0.430749 0.033 Uiso 1 1 calc R U . . .
H12 H 0.169919 0.266266 0.509705 0.033 Uiso 1 1 calc R U . . .
C17 C 0.3751(5) 0.0709(4) 0.6092(5) 0.0299(13) Uani 1 1 d . . . . .
H13 H 0.332881 0.010946 0.604061 0.036 Uiso 1 1 calc R U . . .
H14 H 0.444649 0.066509 0.633672 0.036 Uiso 1 1 calc R U . . .
C18 C 0.3691(4) 0.0674(4) 0.5116(4) 0.0259(12) Uani 1 1 d . . . . .
H15 H 0.302059 0.035372 0.473803 0.031 Uiso 1 1 calc R U . . .
H16 H 0.418476 0.024149 0.478761 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2641(4) 0.6912(4) 0.8978(4) 0.0273(12) Uani 1 1 d . . . . .
H17 H 0.287968 0.756248 0.955230 0.033 Uiso 1 1 calc R U . . .
H18 H 0.191670 0.676081 0.893552 0.033 Uiso 1 1 calc R U . . .
C20 C 0.2826(4) 0.7033(4) 0.8094(4) 0.0270(12) Uani 1 1 d . . . . .
H19 H 0.231654 0.657150 0.754284 0.032 Uiso 1 1 calc R U . . .
H20 H 0.275027 0.774352 0.819860 0.032 Uiso 1 1 calc R U . . .
C21 C 0.4753(5) 0.7253(5) 1.0189(4) 0.0281(12) Uani 1 1 d . . . . .
H21 H 0.543392 0.715093 1.041486 0.034 Uiso 1 1 calc R U . . .
H22 H 0.446097 0.766465 1.075407 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4810(4) 0.7840(4) 0.9583(4) 0.0237(11) Uani 1 1 d . . . . .
H23 H 0.426506 0.827829 0.966703 0.028 Uiso 1 1 calc R U . . .
H24 H 0.545037 0.828983 0.980945 0.028 Uiso 1 1 calc R U . . .
C23 C 0.6041(4) 0.2261(4) 0.6261(4) 0.0178(10) Uani 1 1 d . . . . .
C24 C 0.6245(4) 0.2186(4) 0.5407(4) 0.0184(10) Uani 1 1 d . . . . .
C25 C 0.5970(4) 0.2965(4) 0.5094(3) 0.0173(10) Uani 1 1 d . . . . .
C26 C 0.5500(3) 0.3773(4) 0.5658(3) 0.0148(9) Uani 1 1 d . . . . .
C27 C 0.5812(4) 0.4782(4) 0.5775(3) 0.0154(9) Uani 1 1 d . . . . .
C28 C 0.5772(4) 0.5502(4) 0.6736(4) 0.0156(9) Uani 1 1 d . . . . .
C29 C 0.6507(4) 0.6335(4) 0.7199(4) 0.0164(10) Uani 1 1 d . . . . .
C30 C 0.6964(4) 0.6646(4) 0.8196(4) 0.0172(10) Uani 1 1 d . . . . .
C31 C 0.6652(4) 0.6105(4) 0.8667(3) 0.0162(9) Uani 1 1 d . . . . .
C32 C 0.7400(4) 0.5870(4) 0.9263(3) 0.0176(10) Uani 1 1 d . . . . .
C33 C 0.7106(4) 0.4852(4) 0.9142(3) 0.0186(10) Uani 1 1 d . . . . .
C34 C 0.7824(4) 0.4208(4) 0.9162(4) 0.0195(10) Uani 1 1 d . . . . .
C35 C 0.7656(4) 0.3153(4) 0.8509(4) 0.0187(10) Uani 1 1 d . . . . .
C36 C 0.6772(4) 0.2778(4) 0.7847(4) 0.0182(10) Uani 1 1 d . . . . .
C37 C 0.6791(4) 0.2061(4) 0.6879(4) 0.0184(10) Uani 1 1 d . . . . .
C38 C 0.7692(4) 0.1747(4) 0.6597(4) 0.0197(10) Uani 1 1 d . . . . .
C39 C 0.7889(4) 0.1651(4) 0.5695(4) 0.0204(11) Uani 1 1 d . . . . .
C40 C 0.7184(4) 0.1881(4) 0.5115(4) 0.0197(10) Uani 1 1 d . . . . .
C41 C 0.7484(4) 0.2448(4) 0.4619(3) 0.0199(10) Uani 1 1 d . . . . .
C42 C 0.6737(4) 0.3123(4) 0.4610(3) 0.0188(10) Uani 1 1 d . . . . .
C43 C 0.7018(4) 0.4091(4) 0.4705(3) 0.0183(10) Uani 1 1 d . . . . .
C44 C 0.6551(4) 0.4941(4) 0.5300(4) 0.0172(10) Uani 1 1 d . . . . .
C45 C 0.7298(4) 0.5819(4) 0.5790(4) 0.0183(10) Uani 1 1 d . . . . .
C46 C 0.7275(4) 0.6496(4) 0.6722(4) 0.0175(10) Uani 1 1 d . . . . .
C47 C 0.8197(4) 0.6909(4) 0.7411(4) 0.0187(10) Uani 1 1 d . . . . .
C48 C 0.7999(4) 0.6992(4) 0.8315(4) 0.0181(10) Uani 1 1 d . . . . .
C49 C 0.8710(4) 0.6784(4) 0.8909(4) 0.0200(10) Uani 1 1 d . . . . .
C50 C 0.8405(4) 0.6207(4) 0.9384(3) 0.0193(10) Uani 1 1 d . . . . .
C51 C 0.9149(4) 0.5535(4) 0.9400(4) 0.0212(11) Uani 1 1 d . . . . .
C52 C 0.8862(4) 0.4563(4) 0.9291(4) 0.0198(10) Uani 1 1 d . . . . .
C53 C 0.9338(4) 0.3707(4) 0.8701(4) 0.0213(11) Uani 1 1 d . . . . .
C54 C 0.8593(4) 0.2828(4) 0.8214(4) 0.0207(11) Uani 1 1 d . . . . .
C55 C 0.8605(4) 0.2144(4) 0.7280(4) 0.0219(11) Uani 1 1 d . . . . .
C56 C 0.9374(4) 0.2302(4) 0.6799(4) 0.0213(11) Uani 1 1 d . . . . .
C57 C 0.8931(4) 0.2002(4) 0.5819(4) 0.0205(10) Uani 1 1 d . . . . .
C58 C 0.9221(4) 0.2560(4) 0.5345(4) 0.0213(11) Uani 1 1 d . . . . .
C59 C 0.8483(4) 0.2782(4) 0.4735(4) 0.0203(10) Uani 1 1 d . . . . .
C60 C 0.8777(4) 0.3796(4) 0.4842(4) 0.0201(10) Uani 1 1 d . . . . .
C61 C 0.8062(4) 0.4438(4) 0.4825(4) 0.0205(11) Uani 1 1 d . . . . .
C62 C 0.8230(4) 0.5510(4) 0.5496(4) 0.0197(10) Uani 1 1 d . . . . .
C63 C 0.9112(4) 0.5895(4) 0.6155(4) 0.0216(11) Uani 1 1 d . . . . .
C64 C 0.9097(4) 0.6607(4) 0.7131(4) 0.0204(10) Uani 1 1 d . . . . .
C65 C 0.9834(4) 0.6390(4) 0.7746(4) 0.0223(11) Uani 1 1 d . . . . .
C66 C 0.9650(4) 0.6473(4) 0.8619(4) 0.0199(10) Uani 1 1 d . . . . .
C67 C 0.9917(4) 0.5703(4) 0.8918(4) 0.0205(11) Uani 1 1 d . . . . .
C68 C 1.0374(4) 0.4884(4) 0.8353(4) 0.0207(10) Uani 1 1 d . . . . .
C69 C 1.0078(4) 0.3864(4) 0.8237(4) 0.0207(11) Uani 1 1 d . . . . .
C70 C 1.0098(4) 0.3148(4) 0.7268(4) 0.0218(11) Uani 1 1 d . . . . .
C71 C 1.0399(4) 0.3723(4) 0.6779(4) 0.0204(11) Uani 1 1 d . . . . .
C72 C 0.9971(4) 0.3436(4) 0.5836(4) 0.0207(11) Uani 1 1 d . . . . .
C73 C 0.9696(4) 0.4201(4) 0.5529(4) 0.0203(10) Uani 1 1 d . . . . .
C74 C 0.9861(4) 0.5226(4) 0.6171(4) 0.0200(10) Uani 1 1 d . . . . .
C75 C 1.0306(4) 0.5533(4) 0.7147(4) 0.0203(10) Uani 1 1 d . . . . .
C76 C 1.0572(4) 0.4796(4) 0.7449(4) 0.0204(10) Uani 1 1 d . . . . .
N1A N 0.6622(8) 0.9111(9) 0.8257(9) 0.153(8) Uani 0.522(5) 1 d D U P B 1
N1B N 0.7442(10) 0.9395(11) 0.8364(7) 0.153(8) Uani 0.478(5) 1 d D U P B 2
S1A S 0.5847(5) 0.9098(8) 0.7407(5) 0.109(3) Uani 0.522(5) 1 d D U P B 1
S1B S 0.6736(8) 0.9868(4) 0.7819(4) 0.126(4) Uani 0.478(5) 1 d D U P B 2
S2A S 0.7204(6) 1.0073(7) 0.9096(7) 0.222(8) Uani 0.522(5) 1 d D U P B 1
S2B S 0.7599(6) 0.9890(3) 0.9486(3) 0.079(2) Uani 0.478(5) 1 d D U P B 2
O1A O 0.541(2) 0.8046(13) 0.6746(18) 0.200(7) Uani 0.522(5) 1 d D U P B 1
O1B O 0.7143(14) 0.9585(11) 0.6968(9) 0.090(3) Uani 0.478(5) 1 d D . P B 2
O2A O 0.606(2) 0.9956(18) 0.723(2) 0.200(7) Uani 0.522(5) 1 d D U P B 1
O2B O 0.6706(17) 1.0935(7) 0.8370(10) 0.090(3) Uani 0.478(5) 1 d D . P B 2
O3A O 0.6968(13) 1.0939(11) 0.891(2) 0.200(7) Uani 0.522(5) 1 d D U P B 1
O3B O 0.7099(15) 1.0563(11) 1.0153(10) 0.090(3) Uani 0.478(5) 1 d D . P B 2
O4A O 0.7280(15) 1.028(2) 1.0050(8) 0.200(7) Uani 0.522(5) 1 d D U P B 1
O4B O 0.8004(15) 0.9146(10) 0.9761(10) 0.090(3) Uani 0.478(5) 1 d D . P B 2
C77A C 0.4753(6) 0.9536(7) 0.7926(7) 0.063(3) Uani 0.522(5) 1 d D . P B 1
C77B C 0.5579(9) 0.9006(8) 0.7406(10) 0.063(3) Uani 0.478(5) 1 d D . P B 2
C78A C 0.8476(7) 1.0059(8) 0.8952(10) 0.063(3) Uani 0.522(5) 1 d D . P B 1
C78B C 0.8760(8) 1.0759(8) 0.9825(9) 0.063(3) Uani 0.478(5) 1 d D . P B 2
F1A F 0.4631(9) 1.0500(5) 0.8238(5) 0.067(3) Uani 0.522(5) 1 d D . P B 1
F1B F 0.5065(17) 0.9345(11) 0.6858(9) 0.147(6) Uani 0.478(5) 1 d D . P B 2
F2A F 0.4699(10) 0.9275(8) 0.8621(8) 0.092(4) Uani 0.522(5) 1 d D . P B 1
F2B F 0.5167(16) 0.9207(11) 0.8173(9) 0.147(6) Uani 0.478(5) 1 d D . P B 2
F3A F 0.4016(9) 0.9010(8) 0.7211(8) 0.109(5) Uani 0.522(5) 1 d D . P B 1
F3B F 0.5676(19) 0.8051(10) 0.6979(10) 0.147(6) Uani 0.478(5) 1 d D . P B 2
F4A F 0.8975(15) 1.0955(10) 0.9390(15) 0.176(6) Uani 0.522(5) 1 d D . P B 1
F4B F 0.8626(10) 1.1423(13) 0.9487(10) 0.112(6) Uani 0.478(5) 1 d D . P B 2
F5A F 0.8843(13) 0.9400(13) 0.9223(15) 0.176(6) Uani 0.522(5) 1 d D . P B 1
F5B F 0.9108(13) 1.1238(12) 1.0744(8) 0.134(7) Uani 0.478(5) 1 d D . P B 2
F6A F 0.8394(13) 0.9700(13) 0.8026(11) 0.176(6) Uani 0.522(5) 1 d D . P B 1
F6B F 0.9449(14) 1.0186(17) 0.9420(11) 0.186(13) Uani 0.478(5) 1 d D . P B 2
Cl3A Cl 0.1187(5) 1.1757(3) 0.8433(3) 0.0698(16) Uani 0.544(6) 1 d D . P C 1
Cl3B Cl 0.0493(7) 1.1384(8) 0.8546(6) 0.111(3) Uani 0.456(6) 1 d D . P C 2
Cl4A Cl 0.2338(6) 0.9968(5) 0.7684(5) 0.116(3) Uani 0.544(6) 1 d D . P C 1
Cl4B Cl 0.2440(8) 1.1652(5) 0.8850(5) 0.118(4) Uani 0.456(6) 1 d D . P C 2
Cl5A Cl 0.0149(6) 0.8583(3) 0.7098(4) 0.080(2) Uani 0.544(6) 1 d D . P C 1
Cl5B Cl 0.0738(5) 0.8702(6) 0.7591(6) 0.084(2) Uani 0.456(6) 1 d D . P C 2
Cl6A Cl 0.0278(5) 1.0006(3) 0.6288(3) 0.0679(15) Uani 0.544(6) 1 d D . P C 1
Cl6B Cl 0.1246(11) 0.9987(5) 0.6706(5) 0.144(6) Uani 0.456(6) 1 d D U P C 2
C79A C 0.1187(9) 1.0408(8) 0.8046(11) 0.071(5) Uani 0.544(6) 1 d D U P C 1
H25 H 0.113543 1.028507 0.861539 0.085 Uiso 0.544(6) 1 calc R U P C 1
C79B C 0.1495(9) 1.0651(11) 0.8614(19) 0.118(12) Uani 0.456(6) 1 d D U P C 2
H26 H 0.151573 1.048020 0.916524 0.142 Uiso 0.456(6) 1 calc R U P C 2
C80A C 0.0232(12) 0.9903(7) 0.7356(7) 0.059(4) Uani 0.544(6) 1 d D U P C 1
H27 H -0.035112 1.021452 0.763794 0.071 Uiso 0.544(6) 1 calc R U P C 1
C80B C 0.1612(16) 0.9730(14) 0.7717(13) 0.123(11) Uani 0.456(6) 1 d D U P C 2
H28 H 0.230867 0.954889 0.775159 0.148 Uiso 0.456(6) 1 calc R U P C 2


_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 C8 2.138(5) . ?
Ir1 C7 2.144(5) . ?
Ir1 C9 2.162(5) . ?
Ir1 C2 2.162(5) . ?
Ir1 C1 2.172(5) . ?
Ir1 C10 2.189(5) . ?
Ir1 Cl1 2.4024(12) . ?
Ir1 Cl2 2.5399(12) . ?
Ir2 C12 2.143(5) . ?
Ir2 C11 2.144(5) . ?
Ir2 C13 2.161(5) . ?
Ir2 C3 2.169(5) . ?
Ir2 C4 2.170(5) . ?
Ir2 C14 2.182(5) . ?
Ir2 Cl1 2.3953(12) . ?
Ir2 Cl2 2.5476(13) . ?
C1 C23 1.486(7) . ?
C1 C6 1.494(7) . ?
C1 C2 1.495(7) . ?
C1 Li1B 2.33(5) . ?
C1 Li1A 2.67(7) . ?
C2 C26 1.478(7) . ?
C2 C3 1.528(7) . ?
C2 Li1B 2.22(5) . ?
C2 Li1A 2.44(6) . ?
C3 C28 1.480(7) . ?
C3 C4 1.505(7) . ?
C3 Li1A 2.22(3) . ?
C3 Li1B 2.35(7) . ?
C4 C31 1.479(7) . ?
C4 C5 1.492(7) . ?
C4 Li1A 2.26(4) . ?
C4 Li1B 2.58(8) . ?
C5 C6 1.389(7) . ?
C5 C33 1.438(7) . ?
C5 Li1A 2.34(4) . ?
C5 Li1B 2.50(6) . ?
C6 C36 1.440(7) . ?
C6 Li1B 2.39(5) . ?
C6 Li1A 2.54(5) . ?
Li1A C28 2.35(3) . ?
Li1A C31 2.48(6) . ?
Li1A C26 2.67(6) . ?
Li1A C29 2.68(5) . ?
Li1A C27 2.70(4) . ?
Li1A C30 2.74(7) . ?
Li1B C26 2.37(5) . ?
Li1B C28 2.56(7) . ?
Li1B C23 2.61(8) . ?
Li1B C27 2.64(5) . ?
Li1B C25 2.75(7) . ?
C7 C8 1.423(8) . ?
C7 C15 1.527(8) . ?
C7 H1 1.0000 . ?
C8 C17 1.503(8) . ?
C8 H2 1.0000 . ?
C9 C10 1.397(7) . ?
C9 C16 1.511(7) . ?
C9 H3 1.0000 . ?
C10 C18 1.520(8) . ?
C10 H4 1.0000 . ?
C11 C12 1.426(8) . ?
C11 C19 1.515(8) . ?
C11 H5 1.0000 . ?
C12 C21 1.501(8) . ?
C12 H6 1.0000 . ?
C13 C14 1.391(8) . ?
C13 C20 1.513(8) . ?
C13 H7 1.0000 . ?
C14 C22 1.521(7) . ?
C14 H8 1.0000 . ?
C15 C16 1.533(9) . ?
C15 H9 0.9900 . ?
C15 H10 0.9900 . ?
C16 H11 0.9900 . ?
C16 H12 0.9900 . ?
C17 C18 1.511(9) . ?
C17 H13 0.9900 . ?
C17 H14 0.9900 . ?
C18 H15 0.9900 . ?
C18 H16 0.9900 . ?
C19 C20 1.533(9) . ?
C19 H17 0.9900 . ?
C19 H18 0.9900 . ?
C20 H19 0.9900 . ?
C20 H20 0.9900 . ?
C21 C22 1.539(8) . ?
C21 H21 0.9900 . ?
C21 H22 0.9900 . ?
C22 H23 0.9900 . ?
C22 H24 0.9900 . ?
C23 C24 1.375(7) . ?
C23 C37 1.443(7) . ?
C24 C40 1.450(7) . ?
C24 C25 1.463(7) . ?
C25 C26 1.388(7) . ?
C25 C42 1.445(7) . ?
C26 C27 1.437(7) . ?
C27 C44 1.405(7) . ?
C27 C28 1.441(7) . ?
C28 C29 1.391(7) . ?
C29 C46 1.440(7) . ?
C29 C30 1.471(7) . ?
C30 C31 1.385(7) . ?
C30 C48 1.436(7) . ?
C31 C32 1.445(7) . ?
C32 C50 1.394(7) . ?
C32 C33 1.441(7) . ?
C33 C34 1.396(7) . ?
C34 C35 1.422(8) . ?
C34 C52 1.443(7) . ?
C35 C36 1.393(7) . ?
C35 C54 1.454(7) . ?
C36 C37 1.442(7) . ?
C37 C38 1.398(7) . ?
C38 C39 1.437(8) . ?
C38 C55 1.440(8) . ?
C39 C40 1.387(7) . ?
C39 C57 1.446(7) . ?
C40 C41 1.441(8) . ?
C41 C59 1.387(7) . ?
C41 C42 1.452(7) . ?
C42 C43 1.383(8) . ?
C43 C44 1.440(7) . ?
C43 C61 1.448(7) . ?
C44 C45 1.443(7) . ?
C45 C46 1.385(7) . ?
C45 C62 1.442(7) . ?
C46 C47 1.455(7) . ?
C47 C64 1.391(7) . ?
C47 C48 1.448(7) . ?
C48 C49 1.389(7) . ?
C49 C50 1.429(8) . ?
C49 C66 1.451(7) . ?
C50 C51 1.449(7) . ?
C51 C52 1.381(8) . ?
C51 C67 1.450(7) . ?
C52 C53 1.448(7) . ?
C53 C69 1.394(8) . ?
C53 C54 1.443(8) . ?
C54 C55 1.387(8) . ?
C55 C56 1.445(8) . ?
C56 C70 1.394(8) . ?
C56 C57 1.446(8) . ?
C57 C58 1.398(8) . ?
C58 C59 1.441(7) . ?
C58 C72 1.444(8) . ?
C59 C60 1.444(8) . ?
C60 C61 1.389(8) . ?
C60 C73 1.450(7) . ?
C61 C62 1.448(8) . ?
C62 C63 1.391(8) . ?
C63 C64 1.448(8) . ?
C63 C74 1.451(7) . ?
C64 C65 1.442(8) . ?
C65 C66 1.392(8) . ?
C65 C75 1.452(7) . ?
C66 C67 1.435(8) . ?
C67 C68 1.388(8) . ?
C68 C76 1.445(7) . ?
C68 C69 1.448(8) . ?
C69 C70 1.444(7) . ?
C70 C71 1.441(8) . ?
C71 C72 1.392(8) . ?
C71 C76 1.449(8) . ?
C72 C73 1.438(8) . ?
C73 C74 1.385(8) . ?
C74 C75 1.438(7) . ?
C75 C76 1.393(8) . ?
N1A S2A 1.538(8) . ?
N1A S1A 1.581(8) . ?
N1B S1B 1.575(9) . ?
N1B S2B 1.580(9) . ?
S1A O2A 1.416(10) . ?
S1A O1A 1.471(10) . ?
S1A C77A 1.817(8) . ?
S1B O2B 1.427(9) . ?
S1B O1B 1.431(9) . ?
S1B C77B 1.823(9) . ?
S2A O4A 1.392(9) . ?
S2A O3A 1.457(10) . ?
S2A C78A 1.783(9) . ?
S2B O3B 1.385(9) . ?
S2B O4B 1.436(9) . ?
S2B C78B 1.843(9) . ?
C77A F1A 1.303(8) . ?
C77A F2A 1.317(9) . ?
C77A F3A 1.320(8) . ?
C77B F3B 1.284(9) . ?
C77B F1B 1.309(9) . ?
C77B F2B 1.331(10) . ?
C78A F4A 1.287(9) . ?
C78A F5A 1.301(9) . ?
C78A F6A 1.313(9) . ?
C78B F4B 1.299(9) . ?
C78B F5B 1.314(9) . ?
C78B F6B 1.334(9) . ?
Cl3A C79A 1.793(9) . ?
Cl3B C79B 1.794(10) . ?
Cl4A C79A 1.801(9) . ?
Cl4B C79B 1.776(10) . ?
Cl5A C80A 1.781(9) . ?
Cl5B C80B 1.794(10) . ?
Cl6A C80A 1.766(9) . ?
Cl6B C80B 1.803(10) . ?
C79A C80A 1.502(10) . ?
C79A H25 1.0000 . ?
C79B C80B 1.515(10) . ?
C79B H26 1.0000 . ?
C80A H27 1.0000 . ?
C80B H28 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 Ir1 C7 38.8(2) . . ?
C8 Ir1 C9 96.7(2) . . ?
C7 Ir1 C9 80.6(2) . . ?
C8 Ir1 C2 140.8(2) . . ?
C7 Ir1 C2 179.6(2) . . ?
C9 Ir1 C2 99.36(19) . . ?
C8 Ir1 C1 100.6(2) . . ?
C7 Ir1 C1 139.3(2) . . ?
C9 Ir1 C1 115.96(19) . . ?
C2 Ir1 C1 40.35(17) . . ?
C8 Ir1 C10 79.5(2) . . ?
C7 Ir1 C10 87.5(2) . . ?
C9 Ir1 C10 37.4(2) . . ?
C2 Ir1 C10 92.14(19) . . ?
C1 Ir1 C10 86.76(19) . . ?
C8 Ir1 Cl1 85.78(16) . . ?
C7 Ir1 Cl1 87.55(16) . . ?
C9 Ir1 Cl1 157.17(14) . . ?
C2 Ir1 Cl1 92.67(13) . . ?
C1 Ir1 Cl1 85.63(13) . . ?
C10 Ir1 Cl1 161.87(15) . . ?
C8 Ir1 Cl2 131.85(15) . . ?
C7 Ir1 Cl2 94.83(15) . . ?
C9 Ir1 Cl2 83.31(15) . . ?
C2 Ir1 Cl2 85.59(12) . . ?
C1 Ir1 Cl2 122.72(13) . . ?
C10 Ir1 Cl2 119.49(15) . . ?
Cl1 Ir1 Cl2 78.32(4) . . ?
C12 Ir2 C11 38.8(2) . . ?
C12 Ir2 C13 96.6(2) . . ?
C11 Ir2 C13 80.8(2) . . ?
C12 Ir2 C3 141.3(2) . . ?
C11 Ir2 C3 179.3(2) . . ?
C13 Ir2 C3 99.71(19) . . ?
C12 Ir2 C4 100.8(2) . . ?
C11 Ir2 C4 139.5(2) . . ?
C13 Ir2 C4 116.5(2) . . ?
C3 Ir2 C4 40.61(17) . . ?
C12 Ir2 C14 79.2(2) . . ?
C11 Ir2 C14 87.6(2) . . ?
C13 Ir2 C14 37.4(2) . . ?
C3 Ir2 C14 93.04(18) . . ?
C4 Ir2 C14 87.60(19) . . ?
C12 Ir2 Cl1 85.73(16) . . ?
C11 Ir2 Cl1 86.87(16) . . ?
C13 Ir2 Cl1 156.81(15) . . ?
C3 Ir2 Cl1 92.48(13) . . ?
C4 Ir2 Cl1 85.44(14) . . ?
C14 Ir2 Cl1 161.93(15) . . ?
C12 Ir2 Cl2 131.63(16) . . ?
C11 Ir2 Cl2 94.42(16) . . ?
C13 Ir2 Cl2 83.11(15) . . ?
C3 Ir2 Cl2 85.26(13) . . ?
C4 Ir2 Cl2 122.61(13) . . ?
C14 Ir2 Cl2 119.31(14) . . ?
Cl1 Ir2 Cl2 78.30(4) . . ?
Ir2 Cl1 Ir1 92.13(4) . . ?
Ir1 Cl2 Ir2 85.55(4) . . ?
C23 C1 C6 103.7(4) . . ?
C23 C1 C2 118.0(4) . . ?
C6 C1 C2 116.9(4) . . ?
C23 C1 Ir1 124.9(3) . . ?
C6 C1 Ir1 121.4(3) . . ?
C2 C1 Ir1 69.5(3) . . ?
C23 C1 Li1B 83(2) . . ?
C6 C1 Li1B 73.8(14) . . ?
C2 C1 Li1B 67.0(15) . . ?
Ir1 C1 Li1B 135.8(17) . . ?
C23 C1 Li1A 92.4(10) . . ?
C6 C1 Li1A 68.6(10) . . ?
C2 C1 Li1A 64.8(7) . . ?
Ir1 C1 Li1A 131.0(7) . . ?
C26 C2 C1 115.9(4) . . ?
C26 C2 C3 105.9(4) . . ?
C1 C2 C3 119.7(4) . . ?
C26 C2 Ir1 126.2(3) . . ?
C1 C2 Ir1 70.2(3) . . ?
C3 C2 Ir1 116.2(3) . . ?
C26 C2 Li1B 76.6(15) . . ?
C1 C2 Li1B 74.7(17) . . ?
C3 C2 Li1B 75(2) . . ?
Ir1 C2 Li1B 144.0(15) . . ?
C26 C2 Li1A 81.8(10) . . ?
C1 C2 Li1A 81.6(11) . . ?
C3 C2 Li1A 63.0(14) . . ?
Ir1 C2 Li1A 146.6(9) . . ?
C28 C3 C4 116.1(4) . . ?
C28 C3 C2 105.8(4) . . ?
C4 C3 C2 120.0(4) . . ?
C28 C3 Ir2 125.8(3) . . ?
C4 C3 Ir2 69.7(3) . . ?
C2 C3 Ir2 116.6(3) . . ?
C28 C3 Li1A 76.3(12) . . ?
C4 C3 Li1A 72.0(14) . . ?
C2 C3 Li1A 79(2) . . ?
Ir2 C3 Li1A 141.5(12) . . ?
C28 C3 Li1B 80.2(13) . . ?
C4 C3 Li1B 80.7(15) . . ?
C2 C3 Li1B 66.0(19) . . ?
Ir2 C3 Li1B 146.9(12) . . ?
C31 C4 C5 103.5(4) . . ?
C31 C4 C3 117.8(4) . . ?
C5 C4 C3 116.4(4) . . ?
C31 C4 Ir2 125.0(3) . . ?
C5 C4 Ir2 121.9(3) . . ?
C3 C4 Ir2 69.7(3) . . ?
C31 C4 Li1A 79.9(19) . . ?
C5 C4 Li1A 74.1(11) . . ?
C3 C4 Li1A 68.7(13) . . ?
Ir2 C4 Li1A 138.0(14) . . ?
C31 C4 Li1B 90.2(14) . . ?
C5 C4 Li1B 70.0(13) . . ?
C3 C4 Li1B 64.1(11) . . ?
Ir2 C4 Li1B 131.5(12) . . ?
C6 C5 C33 119.5(5) . . ?
C6 C5 C4 123.2(4) . . ?
C33 C5 C4 109.3(4) . . ?
C6 C5 Li1A 81.3(18) . . ?
C33 C5 Li1A 93.3(15) . . ?
C4 C5 Li1A 68.2(10) . . ?
C6 C5 Li1B 69.1(19) . . ?
C33 C5 Li1B 99.9(12) . . ?
C4 C5 Li1B 75.8(18) . . ?
C5 C6 C36 119.3(5) . . ?
C5 C6 C1 123.1(4) . . ?
C36 C6 C1 109.4(4) . . ?
C5 C6 Li1B 78(2) . . ?
C36 C6 Li1B 95.8(17) . . ?
C1 C6 Li1B 69.3(15) . . ?
C5 C6 Li1A 65.9(15) . . ?
C36 C6 Li1A 100.7(8) . . ?
C1 C6 Li1A 78.2(15) . . ?
C3 Li1A C4 39.3(6) . . ?
C3 Li1A C5 67.9(10) . . ?
C4 Li1A C5 37.8(6) . . ?
C3 Li1A C28 37.6(5) . . ?
C4 Li1A C28 66.5(9) . . ?
C5 Li1A C28 102.5(12) . . ?
C3 Li1A C2 37.9(8) . . ?
C4 Li1A C2 67.8(11) . . ?
C5 Li1A C2 75.8(14) . . ?
C28 Li1A C2 60.0(10) . . ?
C3 Li1A C31 65.7(12) . . ?
C4 Li1A C31 36.0(8) . . ?
C5 Li1A C31 57.8(11) . . ?
C28 Li1A C31 72.1(14) . . ?
C2 Li1A C31 101.4(12) . . ?
C3 Li1A C6 75.9(14) . . ?
C4 Li1A C6 63.5(10) . . ?
C5 Li1A C6 32.8(6) . . ?
C28 Li1A C6 113.1(17) . . ?
C2 Li1A C6 61.5(14) . . ?
C31 Li1A C6 90.4(12) . . ?
C3 Li1A C26 58.0(12) . . ?
C4 Li1A C26 96.0(15) . . ?
C5 Li1A C26 109(2) . . ?
C28 Li1A C26 55.0(10) . . ?
C2 Li1A C26 33.3(8) . . ?
C31 Li1A C26 121.8(12) . . ?
C6 Li1A C26 89(2) . . ?
C3 Li1A C1 63.9(15) . . ?
C4 Li1A C1 75.1(14) . . ?
C5 Li1A C1 60.4(13) . . ?
C28 Li1A C1 93.4(17) . . ?
C2 Li1A C1 33.7(9) . . ?
C31 Li1A C1 110.3(13) . . ?
C6 Li1A C1 33.2(8) . . ?
C26 Li1A C1 56.4(14) . . ?
C3 Li1A C29 61.3(10) . . ?
C4 Li1A C29 71.7(13) . . ?
C5 Li1A C29 108.4(18) . . ?
C28 Li1A C29 31.3(6) . . ?
C2 Li1A C29 90.9(10) . . ?
C31 Li1A C29 57.0(13) . . ?
C6 Li1A C29 133.5(13) . . ?
C26 Li1A C29 83.1(10) . . ?
C1 Li1A C29 123.5(14) . . ?
C3 Li1A C27 57.1(9) . . ?
C4 Li1A C27 94.5(11) . . ?
C5 Li1A C27 124.0(16) . . ?
C28 Li1A C27 32.2(5) . . ?
C2 Li1A C27 55.0(10) . . ?
C31 Li1A C27 104.2(14) . . ?
C6 Li1A C27 117(2) . . ?
C26 Li1A C27 31.1(6) . . ?
C1 Li1A C27 85.4(18) . . ?
C29 Li1A C27 53.8(7) . . ?
C3 Li1A C30 72.0(14) . . ?
C4 Li1A C30 59.6(14) . . ?
C5 Li1A C30 88.0(18) . . ?
C28 Li1A C30 57.7(12) . . ?
C2 Li1A C30 109.4(12) . . ?
C31 Li1A C30 30.3(8) . . ?
C6 Li1A C30 120.2(16) . . ?
C26 Li1A C30 112.6(12) . . ?
C1 Li1A C30 132.6(13) . . ?
C29 Li1A C30 31.5(7) . . ?
C27 Li1A C30 85.1(12) . . ?
C2 Li1B C1 38.3(8) . . ?
C2 Li1B C3 38.9(9) . . ?
C1 Li1B C3 68.0(13) . . ?
C2 Li1B C26 37.4(8) . . ?
C1 Li1B C26 65.0(14) . . ?
C3 Li1B C26 61.1(12) . . ?
C2 Li1B C6 67.0(13) . . ?
C1 Li1B C6 36.9(8) . . ?
C3 Li1B C6 76.5(16) . . ?
C26 Li1B C6 100.7(19) . . ?
C2 Li1B C5 76.8(16) . . ?
C1 Li1B C5 63.3(12) . . ?
C3 Li1B C5 63.3(17) . . ?
C26 Li1B C5 114.0(19) . . ?
C6 Li1B C5 32.9(7) . . ?
C2 Li1B C28 59.8(14) . . ?
C1 Li1B C28 97.1(18) . . ?
C3 Li1B C28 34.8(10) . . ?
C26 Li1B C28 56.5(12) . . ?
C6 Li1B C28 111(2) . . ?
C5 Li1B C28 93(3) . . ?
C2 Li1B C4 65.9(17) . . ?
C1 Li1B C4 75.9(15) . . ?
C3 Li1B C4 35.2(11) . . ?
C26 Li1B C4 96(2) . . ?
C6 Li1B C4 61.3(14) . . ?
C5 Li1B C4 34.1(10) . . ?
C28 Li1B C4 59.2(18) . . ?
C2 Li1B C23 63.2(17) . . ?
C1 Li1B C23 34.4(11) . . ?
C3 Li1B C23 100.0(17) . . ?
C26 Li1B C23 69.3(19) . . ?
C6 Li1B C23 55.7(14) . . ?
C5 Li1B C23 88.5(16) . . ?
C28 Li1B C23 120.9(19) . . ?
C4 Li1B C23 109.5(16) . . ?
C2 Li1B C27 58.0(11) . . ?
C1 Li1B C27 94.0(16) . . ?
C3 Li1B C27 56.8(13) . . ?
C26 Li1B C27 32.8(7) . . ?
C6 Li1B C27 124.5(19) . . ?
C5 Li1B C27 120(3) . . ?
C28 Li1B C27 32.1(7) . . ?
C4 Li1B C27 89(2) . . ?
C23 Li1B C27 102(2) . . ?
C2 Li1B C25 59.8(15) . . ?
C1 Li1B C25 69.1(18) . . ?
C3 Li1B C25 90.9(15) . . ?
C26 Li1B C25 30.3(9) . . ?
C6 Li1B C25 105(2) . . ?
C5 Li1B C25 131(2) . . ?
C28 Li1B C25 83.7(14) . . ?
C4 Li1B C25 124.5(18) . . ?
C23 Li1B C25 54.4(16) . . ?
C27 Li1B C25 53.4(10) . . ?
C8 C7 C15 123.1(5) . . ?
C8 C7 Ir1 70.4(3) . . ?
C15 C7 Ir1 114.1(4) . . ?
C8 C7 H1 114.0 . . ?
C15 C7 H1 114.0 . . ?
Ir1 C7 H1 114.0 . . ?
C7 C8 C17 125.3(5) . . ?
C7 C8 Ir1 70.8(3) . . ?
C17 C8 Ir1 112.3(4) . . ?
C7 C8 H2 113.6 . . ?
C17 C8 H2 113.6 . . ?
Ir1 C8 H2 113.6 . . ?
C10 C9 C16 124.9(5) . . ?
C10 C9 Ir1 72.3(3) . . ?
C16 C9 Ir1 109.9(4) . . ?
C10 C9 H3 114.0 . . ?
C16 C9 H3 114.0 . . ?
Ir1 C9 H3 114.0 . . ?
C9 C10 C18 124.7(5) . . ?
C9 C10 Ir1 70.2(3) . . ?
C18 C10 Ir1 113.1(4) . . ?
C9 C10 H4 113.7 . . ?
C18 C10 H4 113.7 . . ?
Ir1 C10 H4 113.7 . . ?
C12 C11 C19 123.1(5) . . ?
C12 C11 Ir2 70.6(3) . . ?
C19 C11 Ir2 114.0(4) . . ?
C12 C11 H5 114.0 . . ?
C19 C11 H5 114.0 . . ?
Ir2 C11 H5 114.0 . . ?
C11 C12 C21 125.2(5) . . ?
C11 C12 Ir2 70.6(3) . . ?
C21 C12 Ir2 113.5(4) . . ?
C11 C12 H6 113.4 . . ?
C21 C12 H6 113.4 . . ?
Ir2 C12 H6 113.4 . . ?
C14 C13 C20 124.8(5) . . ?
C14 C13 Ir2 72.1(3) . . ?
C20 C13 Ir2 109.3(4) . . ?
C14 C13 H7 114.2 . . ?
C20 C13 H7 114.2 . . ?
Ir2 C13 H7 114.2 . . ?
C13 C14 C22 125.1(5) . . ?
C13 C14 Ir2 70.5(3) . . ?
C22 C14 Ir2 114.3(3) . . ?
C13 C14 H8 113.2 . . ?
C22 C14 H8 113.2 . . ?
Ir2 C14 H8 113.2 . . ?
C7 C15 C16 111.1(5) . . ?
C7 C15 H9 109.4 . . ?
C16 C15 H9 109.4 . . ?
C7 C15 H10 109.4 . . ?
C16 C15 H10 109.4 . . ?
H9 C15 H10 108.0 . . ?
C9 C16 C15 112.4(5) . . ?
C9 C16 H11 109.1 . . ?
C15 C16 H11 109.1 . . ?
C9 C16 H12 109.1 . . ?
C15 C16 H12 109.1 . . ?
H11 C16 H12 107.9 . . ?
C8 C17 C18 112.0(5) . . ?
C8 C17 H13 109.2 . . ?
C18 C17 H13 109.2 . . ?
C8 C17 H14 109.2 . . ?
C18 C17 H14 109.2 . . ?
H13 C17 H14 107.9 . . ?
C17 C18 C10 112.4(5) . . ?
C17 C18 H15 109.1 . . ?
C10 C18 H15 109.1 . . ?
C17 C18 H16 109.1 . . ?
C10 C18 H16 109.1 . . ?
H15 C18 H16 107.8 . . ?
C11 C19 C20 111.5(4) . . ?
C11 C19 H17 109.3 . . ?
C20 C19 H17 109.3 . . ?
C11 C19 H18 109.3 . . ?
C20 C19 H18 109.3 . . ?
H17 C19 H18 108.0 . . ?
C13 C20 C19 112.7(5) . . ?
C13 C20 H19 109.0 . . ?
C19 C20 H19 109.0 . . ?
C13 C20 H20 109.0 . . ?
C19 C20 H20 109.0 . . ?
H19 C20 H20 107.8 . . ?
C12 C21 C22 111.7(5) . . ?
C12 C21 H21 109.3 . . ?
C22 C21 H21 109.3 . . ?
C12 C21 H22 109.3 . . ?
C22 C21 H22 109.3 . . ?
H21 C21 H22 107.9 . . ?
C14 C22 C21 112.0(4) . . ?
C14 C22 H23 109.2 . . ?
C21 C22 H23 109.2 . . ?
C14 C22 H24 109.2 . . ?
C21 C22 H24 109.2 . . ?
H23 C22 H24 107.9 . . ?
C24 C23 C37 118.9(5) . . ?
C24 C23 C1 122.4(5) . . ?
C37 C23 C1 109.5(4) . . ?
C24 C23 Li1B 86.2(13) . . ?
C37 C23 Li1B 91.8(11) . . ?
C1 C23 Li1B 62.2(14) . . ?
C23 C24 C40 120.9(5) . . ?
C23 C24 C25 119.8(5) . . ?
C40 C24 C25 107.5(4) . . ?
C26 C25 C42 121.1(5) . . ?
C26 C25 C24 119.9(5) . . ?
C42 C25 C24 107.8(4) . . ?
C26 C25 Li1B 59.2(15) . . ?
C42 C25 Li1B 102.0(10) . . ?
C24 C25 Li1B 79.3(16) . . ?
C25 C26 C27 118.6(4) . . ?
C25 C26 C2 123.2(5) . . ?
C27 C26 C2 109.9(4) . . ?
C25 C26 Li1B 91(2) . . ?
C27 C26 Li1B 84.3(18) . . ?
C2 C26 Li1B 65.9(13) . . ?
C25 C26 Li1A 99.5(10) . . ?
C27 C26 Li1A 75.8(12) . . ?
C2 C26 Li1A 64.9(9) . . ?
C44 C27 C26 120.7(4) . . ?
C44 C27 C28 120.8(5) . . ?
C26 C27 C28 108.4(4) . . ?
C44 C27 Li1B 103.3(11) . . ?
C26 C27 Li1B 63.0(16) . . ?
C28 C27 Li1B 71(2) . . ?
C44 C27 Li1A 103.1(9) . . ?
C26 C27 Li1A 73.2(16) . . ?
C28 C27 Li1A 60.6(12) . . ?
C29 C28 C27 118.5(4) . . ?
C29 C28 C3 123.1(5) . . ?
C27 C28 C3 109.7(4) . . ?
C29 C28 Li1A 87.3(18) . . ?
C27 C28 Li1A 87.2(15) . . ?
C3 C28 Li1A 66.1(11) . . ?
C29 C28 Li1B 97.3(15) . . ?
C27 C28 Li1B 77.3(17) . . ?
C3 C28 Li1B 65.0(11) . . ?
C28 C29 C46 121.0(5) . . ?
C28 C29 C30 120.1(4) . . ?
C46 C29 C30 107.4(4) . . ?
C28 C29 Li1A 61.5(13) . . ?
C46 C29 Li1A 102.0(8) . . ?
C30 C29 Li1A 76.5(13) . . ?
C31 C30 C48 121.2(5) . . ?
C31 C30 C29 119.3(4) . . ?
C48 C30 C29 108.2(4) . . ?
C31 C30 Li1A 64.4(8) . . ?
C48 C30 Li1A 103.5(9) . . ?
C29 C30 Li1A 72.0(9) . . ?
C30 C31 C32 118.2(4) . . ?
C30 C31 C4 122.9(5) . . ?
C32 C31 C4 109.8(4) . . ?
C30 C31 Li1A 85.3(11) . . ?
C32 C31 Li1A 91.2(9) . . ?
C4 C31 Li1A 64.1(13) . . ?
C50 C32 C33 119.9(5) . . ?
C50 C32 C31 120.8(5) . . ?
C33 C32 C31 107.7(4) . . ?
C34 C33 C5 120.7(5) . . ?
C34 C33 C32 120.3(5) . . ?
C5 C33 C32 108.4(4) . . ?
C33 C34 C35 120.1(5) . . ?
C33 C34 C52 119.5(5) . . ?
C35 C34 C52 108.4(5) . . ?
C36 C35 C34 119.2(5) . . ?
C36 C35 C54 119.7(5) . . ?
C34 C35 C54 108.6(5) . . ?
C35 C36 C6 121.3(5) . . ?
C35 C36 C37 119.8(5) . . ?
C6 C36 C37 108.2(4) . . ?
C38 C37 C36 120.4(5) . . ?
C38 C37 C23 120.6(5) . . ?
C36 C37 C23 108.2(4) . . ?
C37 C38 C39 119.9(5) . . ?
C37 C38 C55 119.6(5) . . ?
C39 C38 C55 108.5(5) . . ?
C40 C39 C38 119.5(5) . . ?
C40 C39 C57 119.7(5) . . ?
C38 C39 C57 107.8(5) . . ?
C39 C40 C41 120.6(5) . . ?
C39 C40 C24 120.0(5) . . ?
C41 C40 C24 108.4(5) . . ?
C59 C41 C40 119.8(5) . . ?
C59 C41 C42 119.8(5) . . ?
C40 C41 C42 108.1(4) . . ?
C43 C42 C25 120.2(5) . . ?
C43 C42 C41 120.2(5) . . ?
C25 C42 C41 108.1(5) . . ?
C42 C43 C44 119.5(5) . . ?
C42 C43 C61 119.9(5) . . ?
C44 C43 C61 108.0(5) . . ?
C27 C44 C43 119.9(5) . . ?
C27 C44 C45 119.7(5) . . ?
C43 C44 C45 108.3(4) . . ?
C46 C45 C62 120.5(5) . . ?
C46 C45 C44 119.5(5) . . ?
C62 C45 C44 107.9(5) . . ?
C45 C46 C29 120.5(5) . . ?
C45 C46 C47 120.0(5) . . ?
C29 C46 C47 108.3(4) . . ?
C64 C47 C48 119.9(5) . . ?
C64 C47 C46 119.6(5) . . ?
C48 C47 C46 108.0(4) . . ?
C49 C48 C30 120.2(5) . . ?
C49 C48 C47 120.1(5) . . ?
C30 C48 C47 108.2(4) . . ?
C48 C49 C50 119.4(5) . . ?
C48 C49 C66 120.1(5) . . ?
C50 C49 C66 107.9(5) . . ?
C32 C50 C49 120.1(5) . . ?
C32 C50 C51 119.7(5) . . ?
C49 C50 C51 108.6(5) . . ?
C52 C51 C50 120.1(5) . . ?
C52 C51 C67 120.4(5) . . ?
C50 C51 C67 107.3(5) . . ?
C51 C52 C34 120.5(5) . . ?
C51 C52 C53 120.0(5) . . ?
C34 C52 C53 107.7(5) . . ?
C69 C53 C54 120.1(5) . . ?
C69 C53 C52 119.9(5) . . ?
C54 C53 C52 108.1(5) . . ?
C55 C54 C53 120.1(5) . . ?
C55 C54 C35 120.1(5) . . ?
C53 C54 C35 107.2(5) . . ?
C54 C55 C38 120.4(5) . . ?
C54 C55 C56 119.9(5) . . ?
C38 C55 C56 107.8(5) . . ?
C70 C56 C55 120.2(5) . . ?
C70 C56 C57 119.6(5) . . ?
C55 C56 C57 107.9(5) . . ?
C58 C57 C56 120.2(5) . . ?
C58 C57 C39 119.7(5) . . ?
C56 C57 C39 107.9(5) . . ?
C57 C58 C59 120.0(5) . . ?
C57 C58 C72 119.8(5) . . ?
C59 C58 C72 108.3(5) . . ?
C41 C59 C58 120.2(5) . . ?
C41 C59 C60 120.0(5) . . ?
C58 C59 C60 107.9(5) . . ?
C61 C60 C59 120.2(5) . . ?
C61 C60 C73 119.9(5) . . ?
C59 C60 C73 107.8(5) . . ?
C60 C61 C62 120.2(5) . . ?
C60 C61 C43 119.9(5) . . ?
C62 C61 C43 107.6(4) . . ?
C63 C62 C45 119.7(5) . . ?
C63 C62 C61 119.8(5) . . ?
C45 C62 C61 108.2(4) . . ?
C62 C63 C64 120.2(5) . . ?
C62 C63 C74 120.1(5) . . ?
C64 C63 C74 107.6(5) . . ?
C47 C64 C65 120.0(5) . . ?
C47 C64 C63 120.0(5) . . ?
C65 C64 C63 108.5(5) . . ?
C66 C65 C64 120.5(5) . . ?
C66 C65 C75 120.0(5) . . ?
C64 C65 C75 107.5(5) . . ?
C65 C66 C67 119.8(5) . . ?
C65 C66 C49 119.5(5) . . ?
C67 C66 C49 108.1(5) . . ?
C68 C67 C66 120.7(5) . . ?
C68 C67 C51 119.6(5) . . ?
C66 C67 C51 108.2(5) . . ?
C67 C68 C76 119.8(5) . . ?
C67 C68 C69 120.3(5) . . ?
C76 C68 C69 107.6(5) . . ?
C53 C69 C70 120.0(5) . . ?
C53 C69 C68 119.8(5) . . ?
C70 C69 C68 108.4(5) . . ?
C56 C70 C71 120.2(5) . . ?
C56 C70 C69 119.7(5) . . ?
C71 C70 C69 107.8(5) . . ?
C72 C71 C70 120.3(5) . . ?
C72 C71 C76 119.7(5) . . ?
C70 C71 C76 108.2(5) . . ?
C71 C72 C73 120.2(5) . . ?
C71 C72 C58 119.9(5) . . ?
C73 C72 C58 107.8(5) . . ?
C74 C73 C72 120.1(5) . . ?
C74 C73 C60 120.1(5) . . ?
C72 C73 C60 108.2(5) . . ?
C73 C74 C75 120.3(5) . . ?
C73 C74 C63 120.0(5) . . ?
C75 C74 C63 108.0(5) . . ?
C76 C75 C74 119.9(5) . . ?
C76 C75 C65 119.7(5) . . ?
C74 C75 C65 108.4(5) . . ?
C75 C76 C68 120.0(5) . . ?
C75 C76 C71 119.9(5) . . ?
C68 C76 C71 108.0(5) . . ?
S2A N1A S1A 125.6(8) . . ?
S1B N1B S2B 118.9(9) . . ?
O2A S1A O1A 130.4(17) . . ?
O2A S1A N1A 111.6(9) . . ?
O1A S1A N1A 110.8(8) . . ?
O2A S1A C77A 95.4(15) . . ?
O1A S1A C77A 97.9(17) . . ?
N1A S1A C77A 104.3(6) . . ?
O2B S1B O1B 116.2(10) . . ?
O2B S1B N1B 112.6(10) . . ?
O1B S1B N1B 101.0(10) . . ?
O2B S1B C77B 118.8(11) . . ?
O1B S1B C77B 102.5(10) . . ?
N1B S1B C77B 103.4(6) . . ?
O4A S2A O3A 113.4(18) . . ?
O4A S2A N1A 125.0(11) . . ?
O3A S2A N1A 106.8(8) . . ?
O4A S2A C78A 102.0(7) . . ?
O3A S2A C78A 99.7(8) . . ?
N1A S2A C78A 106.7(6) . . ?
O3B S2B O4B 113.1(9) . . ?
O3B S2B N1B 133.7(10) . . ?
O4B S2B N1B 106.3(8) . . ?
O3B S2B C78B 96.4(10) . . ?
O4B S2B C78B 97.4(10) . . ?
N1B S2B C78B 101.9(6) . . ?
F1A C77A F2A 107.9(8) . . ?
F1A C77A F3A 107.7(8) . . ?
F2A C77A F3A 109.4(9) . . ?
F1A C77A S1A 119.0(9) . . ?
F2A C77A S1A 109.9(8) . . ?
F3A C77A S1A 102.5(9) . . ?
F3B C77B F1B 113.5(9) . . ?
F3B C77B F2B 110.8(10) . . ?
F1B C77B F2B 109.5(9) . . ?
F3B C77B S1B 115.1(14) . . ?
F1B C77B S1B 101.3(13) . . ?
F2B C77B S1B 105.9(13) . . ?
F4A C78A F5A 113.2(9) . . ?
F4A C78A F6A 111.7(10) . . ?
F5A C78A F6A 109.4(9) . . ?
F4A C78A S2A 112.5(12) . . ?
F5A C78A S2A 107.4(11) . . ?
F6A C78A S2A 101.9(10) . . ?
F4B C78B F5B 109.6(9) . . ?
F4B C78B F6B 108.9(10) . . ?
F5B C78B F6B 107.1(9) . . ?
F4B C78B S2B 109.2(10) . . ?
F5B C78B S2B 115.1(12) . . ?
F6B C78B S2B 106.7(13) . . ?
C80A C79A Cl3A 106.6(7) . . ?
C80A C79A Cl4A 118.3(11) . . ?
Cl3A C79A Cl4A 112.6(7) . . ?
C80A C79A H25 106.2 . . ?
Cl3A C79A H25 106.2 . . ?
Cl4A C79A H25 106.2 . . ?
C80B C79B Cl4B 108.7(10) . . ?
C80B C79B Cl3B 118.1(18) . . ?
Cl4B C79B Cl3B 94.1(8) . . ?
C80B C79B H26 111.5 . . ?
Cl4B C79B H26 111.5 . . ?
Cl3B C79B H26 111.5 . . ?
C79A C80A Cl6A 109.8(10) . . ?
C79A C80A Cl5A 106.7(8) . . ?
Cl6A C80A Cl5A 108.3(6) . . ?
C79A C80A H27 110.6 . . ?
Cl6A C80A H27 110.6 . . ?
Cl5A C80A H27 110.6 . . ?
C79B C80B Cl5B 106.7(12) . . ?
C79B C80B Cl6B 109.1(16) . . ?
Cl5B C80B Cl6B 106.8(8) . . ?
C79B C80B H28 111.3 . . ?
Cl5B C80B H28 111.3 . . ?
Cl6B C80B H28 111.3 . . ?

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
C23 C1 C2 C26 -2.0(6) . . . . ?
C6 C1 C2 C26 122.7(5) . . . . ?
Ir1 C1 C2 C26 -121.6(4) . . . . ?
Li1B C1 C2 C26 66(2) . . . . ?
Li1A C1 C2 C26 76.6(12) . . . . ?
C23 C1 C2 C3 -130.9(5) . . . . ?
C6 C1 C2 C3 -6.1(6) . . . . ?
Ir1 C1 C2 C3 109.6(4) . . . . ?
Li1B C1 C2 C3 -62(2) . . . . ?
Li1A C1 C2 C3 -52.3(12) . . . . ?
C23 C1 C2 Ir1 119.5(4) . . . . ?
C6 C1 C2 Ir1 -115.7(4) . . . . ?
Li1B C1 C2 Ir1 -172(2) . . . . ?
Li1A C1 C2 Ir1 -161.9(12) . . . . ?
C23 C1 C2 Li1B -68(2) . . . . ?
C6 C1 C2 Li1B 56(2) . . . . ?
Ir1 C1 C2 Li1B 172(2) . . . . ?
C23 C1 C2 Li1A -78.6(12) . . . . ?
C6 C1 C2 Li1A 46.2(12) . . . . ?
Ir1 C1 C2 Li1A 161.9(12) . . . . ?
C26 C2 C3 C28 0.3(5) . . . . ?
C1 C2 C3 C28 133.6(4) . . . . ?
Ir1 C2 C3 C28 -145.3(3) . . . . ?
Li1B C2 C3 C28 71.4(13) . . . . ?
Li1A C2 C3 C28 72.2(10) . . . . ?
C26 C2 C3 C4 -133.5(4) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
Ir1 C2 C3 C4 80.9(5) . . . . ?
Li1B C2 C3 C4 -62.4(13) . . . . ?
Li1A C2 C3 C4 -61.6(10) . . . . ?
C26 C2 C3 Ir2 145.6(3) . . . . ?
C1 C2 C3 Ir2 -81.2(5) . . . . ?
Ir1 C2 C3 Ir2 -0.1(4) . . . . ?
Li1B C2 C3 Ir2 -143.3(13) . . . . ?
Li1A C2 C3 Ir2 -142.5(10) . . . . ?
C26 C2 C3 Li1A -71.9(10) . . . . ?
C1 C2 C3 Li1A 61.4(10) . . . . ?
Ir1 C2 C3 Li1A 142.5(10) . . . . ?
C26 C2 C3 Li1B -71.1(13) . . . . ?
C1 C2 C3 Li1B 62.2(13) . . . . ?
Ir1 C2 C3 Li1B 143.3(13) . . . . ?
C28 C3 C4 C31 1.2(6) . . . . ?
C2 C3 C4 C31 130.5(5) . . . . ?
Ir2 C3 C4 C31 -119.7(4) . . . . ?
Li1A C3 C4 C31 65.3(18) . . . . ?
Li1B C3 C4 C31 75.4(17) . . . . ?
C28 C3 C4 C5 -122.6(5) . . . . ?
C2 C3 C4 C5 6.8(6) . . . . ?
Ir2 C3 C4 C5 116.5(4) . . . . ?
Li1A C3 C4 C5 -58.5(18) . . . . ?
Li1B C3 C4 C5 -48.4(17) . . . . ?
C28 C3 C4 Ir2 120.9(4) . . . . ?
C2 C3 C4 Ir2 -109.7(4) . . . . ?
Li1A C3 C4 Ir2 -175.0(18) . . . . ?
Li1B C3 C4 Ir2 -164.9(17) . . . . ?
C28 C3 C4 Li1A -64.1(18) . . . . ?
C2 C3 C4 Li1A 65.2(18) . . . . ?
Ir2 C3 C4 Li1A 175.0(18) . . . . ?
C28 C3 C4 Li1B -74.2(17) . . . . ?
C2 C3 C4 Li1B 55.1(17) . . . . ?
Ir2 C3 C4 Li1B 164.9(17) . . . . ?
C31 C4 C5 C6 -138.0(5) . . . . ?
C3 C4 C5 C6 -7.2(7) . . . . ?
Ir2 C4 C5 C6 74.3(5) . . . . ?
Li1A C4 C5 C6 -62.8(19) . . . . ?
Li1B C4 C5 C6 -52.8(15) . . . . ?
C31 C4 C5 C33 10.6(5) . . . . ?
C3 C4 C5 C33 141.4(4) . . . . ?
Ir2 C4 C5 C33 -137.1(4) . . . . ?
Li1A C4 C5 C33 85.7(19) . . . . ?
Li1B C4 C5 C33 95.7(14) . . . . ?
C31 C4 C5 Li1A -75.2(19) . . . . ?
C3 C4 C5 Li1A 55.7(19) . . . . ?
Ir2 C4 C5 Li1A 137.2(19) . . . . ?
C31 C4 C5 Li1B -85.2(15) . . . . ?
C3 C4 C5 Li1B 45.7(15) . . . . ?
Ir2 C4 C5 Li1B 127.2(15) . . . . ?
C33 C5 C6 C36 0.1(7) . . . . ?
C4 C5 C6 C36 145.7(5) . . . . ?
Li1A C5 C6 C36 89.0(10) . . . . ?
Li1B C5 C6 C36 89.9(13) . . . . ?
C33 C5 C6 C1 -144.9(5) . . . . ?
C4 C5 C6 C1 0.6(7) . . . . ?
Li1A C5 C6 C1 -56.0(10) . . . . ?
Li1B C5 C6 C1 -55.1(13) . . . . ?
C33 C5 C6 Li1B -89.8(13) . . . . ?
C4 C5 C6 Li1B 55.8(13) . . . . ?
C33 C5 C6 Li1A -88.9(10) . . . . ?
C4 C5 C6 Li1A 56.7(10) . . . . ?
C23 C1 C6 C5 137.8(5) . . . . ?
C2 C1 C6 C5 6.2(7) . . . . ?
Ir1 C1 C6 C5 -75.2(5) . . . . ?
Li1B C1 C6 C5 59(2) . . . . ?
Li1A C1 C6 C5 50.7(10) . . . . ?
C23 C1 C6 C36 -10.1(5) . . . . ?
C2 C1 C6 C36 -141.8(4) . . . . ?
Ir1 C1 C6 C36 136.8(4) . . . . ?
Li1B C1 C6 C36 -89(2) . . . . ?
Li1A C1 C6 C36 -97.3(10) . . . . ?
C23 C1 C6 Li1B 79(2) . . . . ?
C2 C1 C6 Li1B -53(2) . . . . ?
Ir1 C1 C6 Li1B -134(2) . . . . ?
C23 C1 C6 Li1A 87.2(10) . . . . ?
C2 C1 C6 Li1A -44.5(10) . . . . ?
Ir1 C1 C6 Li1A -125.8(10) . . . . ?
C15 C7 C8 C17 2.3(9) . . . . ?
Ir1 C7 C8 C17 -104.3(5) . . . . ?
C15 C7 C8 Ir1 106.6(5) . . . . ?
C16 C9 C10 C18 2.6(9) . . . . ?
Ir1 C9 C10 C18 104.9(5) . . . . ?
C16 C9 C10 Ir1 -102.3(5) . . . . ?
C19 C11 C12 C21 -0.9(8) . . . . ?
Ir2 C11 C12 C21 105.6(5) . . . . ?
C19 C11 C12 Ir2 -106.6(5) . . . . ?
C20 C13 C14 C22 -5.0(8) . . . . ?
Ir2 C13 C14 C22 -106.5(5) . . . . ?
C20 C13 C14 Ir2 101.5(5) . . . . ?
C8 C7 C15 C16 -95.3(6) . . . . ?
Ir1 C7 C15 C16 -13.7(6) . . . . ?
C10 C9 C16 C15 43.9(8) . . . . ?
Ir1 C9 C16 C15 -38.0(6) . . . . ?
C7 C15 C16 C9 34.0(7) . . . . ?
C7 C8 C17 C18 45.5(8) . . . . ?
Ir1 C8 C17 C18 -36.2(6) . . . . ?
C8 C17 C18 C10 32.3(7) . . . . ?
C9 C10 C18 C17 -94.9(7) . . . . ?
Ir1 C10 C18 C17 -13.7(6) . . . . ?
C12 C11 C19 C20 94.5(6) . . . . ?
Ir2 C11 C19 C20 12.7(6) . . . . ?
C14 C13 C20 C19 -43.8(7) . . . . ?
Ir2 C13 C20 C19 37.5(6) . . . . ?
C11 C19 C20 C13 -33.2(7) . . . . ?
C11 C12 C21 C22 -48.1(7) . . . . ?
Ir2 C12 C21 C22 34.0(6) . . . . ?
C13 C14 C22 C21 94.8(6) . . . . ?
Ir2 C14 C22 C21 12.3(6) . . . . ?
C12 C21 C22 C14 -29.6(7) . . . . ?
C6 C1 C23 C24 -136.5(5) . . . . ?
C2 C1 C23 C24 -5.4(7) . . . . ?
Ir1 C1 C23 C24 78.1(6) . . . . ?
Li1B C1 C23 C24 -65.0(13) . . . . ?
Li1A C1 C23 C24 -67.9(10) . . . . ?
C6 C1 C23 C37 9.9(5) . . . . ?
C2 C1 C23 C37 141.0(4) . . . . ?
Ir1 C1 C23 C37 -135.5(4) . . . . ?
Li1B C1 C23 C37 81.4(12) . . . . ?
Li1A C1 C23 C37 78.4(9) . . . . ?
C6 C1 C23 Li1B -71.5(12) . . . . ?
C2 C1 C23 Li1B 59.6(12) . . . . ?
Ir1 C1 C23 Li1B 143.0(12) . . . . ?
C37 C23 C24 C40 1.8(7) . . . . ?
C1 C23 C24 C40 145.2(5) . . . . ?
Li1B C23 C24 C40 91.7(13) . . . . ?
C37 C23 C24 C25 -136.6(5) . . . . ?
C1 C23 C24 C25 6.8(7) . . . . ?
Li1B C23 C24 C25 -46.7(13) . . . . ?
C23 C24 C25 C26 -0.4(7) . . . . ?
C40 C24 C25 C26 -143.7(5) . . . . ?
C23 C24 C25 C42 143.7(5) . . . . ?
C40 C24 C25 C42 0.4(5) . . . . ?
C23 C24 C25 Li1B 44.5(11) . . . . ?
C40 C24 C25 Li1B -98.9(11) . . . . ?
C42 C25 C26 C27 -1.8(7) . . . . ?
C24 C25 C26 C27 137.5(5) . . . . ?
Li1B C25 C26 C27 83.8(13) . . . . ?
C42 C25 C26 C2 -146.8(5) . . . . ?
C24 C25 C26 C2 -7.5(7) . . . . ?
Li1B C25 C26 C2 -61.2(13) . . . . ?
C42 C25 C26 Li1B -85.6(14) . . . . ?
C24 C25 C26 Li1B 53.7(14) . . . . ?
C42 C25 C26 Li1A -80.7(12) . . . . ?
C24 C25 C26 Li1A 58.6(12) . . . . ?
C1 C2 C26 C25 8.4(7) . . . . ?
C3 C2 C26 C25 143.7(5) . . . . ?
Ir1 C2 C26 C25 -75.2(6) . . . . ?
Li1B C2 C26 C25 74(2) . . . . ?
Li1A C2 C26 C25 84.9(14) . . . . ?
C1 C2 C26 C27 -139.2(4) . . . . ?
C3 C2 C26 C27 -3.9(5) . . . . ?
Ir1 C2 C26 C27 137.2(4) . . . . ?
Li1B C2 C26 C27 -74(2) . . . . ?
Li1A C2 C26 C27 -62.8(13) . . . . ?
C1 C2 C26 Li1B -65(2) . . . . ?
C3 C2 C26 Li1B 70(2) . . . . ?
Ir1 C2 C26 Li1B -149(2) . . . . ?
C1 C2 C26 Li1A -76.4(13) . . . . ?
C3 C2 C26 Li1A 58.9(13) . . . . ?
Ir1 C2 C26 Li1A -160.0(13) . . . . ?
C25 C26 C27 C44 2.3(7) . . . . ?
C2 C26 C27 C44 151.7(4) . . . . ?
Li1B C26 C27 C44 89.8(17) . . . . ?
Li1A C26 C27 C44 95.5(9) . . . . ?
C25 C26 C27 C28 -143.2(4) . . . . ?
C2 C26 C27 C28 6.1(5) . . . . ?
Li1B C26 C27 C28 -55.7(17) . . . . ?
Li1A C26 C27 C28 -50.1(8) . . . . ?
C25 C26 C27 Li1B -87.5(17) . . . . ?
C2 C26 C27 Li1B 61.8(17) . . . . ?
C25 C26 C27 Li1A -93.1(9) . . . . ?
C2 C26 C27 Li1A 56.2(8) . . . . ?
C44 C27 C28 C29 -2.7(7) . . . . ?
C26 C27 C28 C29 142.8(5) . . . . ?
Li1B C27 C28 C29 91.5(12) . . . . ?
Li1A C27 C28 C29 85.4(15) . . . . ?
C44 C27 C28 C3 -151.4(4) . . . . ?
C26 C27 C28 C3 -5.9(5) . . . . ?
Li1B C27 C28 C3 -57.2(12) . . . . ?
Li1A C27 C28 C3 -63.3(15) . . . . ?
C44 C27 C28 Li1A -88.1(15) . . . . ?
C26 C27 C28 Li1A 57.4(15) . . . . ?
C44 C27 C28 Li1B -94.2(12) . . . . ?
C26 C27 C28 Li1B 51.3(12) . . . . ?
C4 C3 C28 C29 -7.7(7) . . . . ?
C2 C3 C28 C29 -143.6(5) . . . . ?
Ir2 C3 C28 C29 75.3(6) . . . . ?
Li1A C3 C28 C29 -69.5(19) . . . . ?
Li1B C3 C28 C29 -82.2(19) . . . . ?
C4 C3 C28 C27 139.3(4) . . . . ?
C2 C3 C28 C27 3.4(5) . . . . ?
Ir2 C3 C28 C27 -137.7(4) . . . . ?
Li1A C3 C28 C27 77.5(19) . . . . ?
Li1B C3 C28 C27 64.8(19) . . . . ?
C4 C3 C28 Li1A 61.8(19) . . . . ?
C2 C3 C28 Li1A -74.2(19) . . . . ?
Ir2 C3 C28 Li1A 144.8(19) . . . . ?
C4 C3 C28 Li1B 74.5(19) . . . . ?
C2 C3 C28 Li1B -61.4(19) . . . . ?
Ir2 C3 C28 Li1B 157.5(19) . . . . ?
C27 C28 C29 C46 1.8(7) . . . . ?
C3 C28 C29 C46 146.1(5) . . . . ?
Li1A C28 C29 C46 87.1(11) . . . . ?
Li1B C28 C29 C46 81.3(15) . . . . ?
C27 C28 C29 C30 -136.8(5) . . . . ?
C3 C28 C29 C30 7.5(7) . . . . ?
Li1A C28 C29 C30 -51.5(11) . . . . ?
Li1B C28 C29 C30 -57.3(15) . . . . ?
C27 C28 C29 Li1A -85.3(11) . . . . ?
C3 C28 C29 Li1A 59.0(11) . . . . ?
C28 C29 C30 C31 -0.4(7) . . . . ?
C46 C29 C30 C31 -143.9(5) . . . . ?
Li1A C29 C30 C31 -45.4(10) . . . . ?
C28 C29 C30 C48 143.7(5) . . . . ?
C46 C29 C30 C48 0.1(5) . . . . ?
Li1A C29 C30 C48 98.7(10) . . . . ?
C28 C29 C30 Li1A 45.0(10) . . . . ?
C46 C29 C30 Li1A -98.6(10) . . . . ?
C48 C30 C31 C32 -1.8(7) . . . . ?
C29 C30 C31 C32 137.5(5) . . . . ?
Li1A C30 C31 C32 88.9(11) . . . . ?
C48 C30 C31 C4 -145.5(5) . . . . ?
C29 C30 C31 C4 -6.2(7) . . . . ?
Li1A C30 C31 C4 -54.8(11) . . . . ?
C48 C30 C31 Li1A -90.7(11) . . . . ?
C29 C30 C31 Li1A 48.6(11) . . . . ?
C5 C4 C31 C30 135.7(5) . . . . ?
C3 C4 C31 C30 5.6(7) . . . . ?
Ir2 C4 C31 C30 -78.0(6) . . . . ?
Li1A C4 C31 C30 64.9(10) . . . . ?
Li1B C4 C31 C30 66.2(12) . . . . ?
C5 C4 C31 C32 -10.6(5) . . . . ?
C3 C4 C31 C32 -140.7(4) . . . . ?
Ir2 C4 C31 C32 135.7(4) . . . . ?
Li1A C4 C31 C32 -81.4(9) . . . . ?
Li1B C4 C31 C32 -80.1(12) . . . . ?
C5 C4 C31 Li1A 70.7(9) . . . . ?
C3 C4 C31 Li1A -59.3(9) . . . . ?
Ir2 C4 C31 Li1A -142.9(10) . . . . ?
C30 C31 C32 C50 2.0(7) . . . . ?
C4 C31 C32 C50 150.1(5) . . . . ?
Li1A C31 C32 C50 87.3(13) . . . . ?
C30 C31 C32 C33 -141.1(5) . . . . ?
C4 C31 C32 C33 7.0(5) . . . . ?
Li1A C31 C32 C33 -55.8(13) . . . . ?
C6 C5 C33 C34 -1.5(7) . . . . ?
C4 C5 C33 C34 -151.4(5) . . . . ?
Li1A C5 C33 C34 -83.4(14) . . . . ?
Li1B C5 C33 C34 -73(2) . . . . ?
C6 C5 C33 C32 143.1(4) . . . . ?
C4 C5 C33 C32 -6.8(5) . . . . ?
Li1A C5 C33 C32 61.2(14) . . . . ?
Li1B C5 C33 C32 72(2) . . . . ?
C50 C32 C33 C34 1.2(7) . . . . ?
C31 C32 C33 C34 144.7(5) . . . . ?
C50 C32 C33 C5 -143.6(5) . . . . ?
C31 C32 C33 C5 0.0(5) . . . . ?
C5 C33 C34 C35 1.3(7) . . . . ?
C32 C33 C34 C35 -139.2(5) . . . . ?
C5 C33 C34 C52 139.5(5) . . . . ?
C32 C33 C34 C52 -1.0(7) . . . . ?
C33 C34 C35 C36 0.5(7) . . . . ?
C52 C34 C35 C36 -141.9(5) . . . . ?
C33 C34 C35 C54 142.3(5) . . . . ?
C52 C34 C35 C54 0.0(6) . . . . ?
C34 C35 C36 C6 -1.9(7) . . . . ?
C54 C35 C36 C6 -139.5(5) . . . . ?
C34 C35 C36 C37 138.3(5) . . . . ?
C54 C35 C36 C37 0.7(7) . . . . ?
C5 C6 C36 C35 1.7(7) . . . . ?
C1 C6 C36 C35 151.1(5) . . . . ?
Li1B C6 C36 C35 81.0(19) . . . . ?
Li1A C6 C36 C35 69.9(16) . . . . ?
C5 C6 C36 C37 -142.6(5) . . . . ?
C1 C6 C36 C37 6.8(5) . . . . ?
Li1B C6 C36 C37 -63.3(19) . . . . ?
Li1A C6 C36 C37 -74.4(16) . . . . ?
C35 C36 C37 C38 -0.6(7) . . . . ?
C6 C36 C37 C38 144.3(5) . . . . ?
C35 C36 C37 C23 -145.2(5) . . . . ?
C6 C36 C37 C23 -0.3(6) . . . . ?
C24 C23 C37 C38 -3.0(7) . . . . ?
C1 C23 C37 C38 -150.8(5) . . . . ?
Li1B C23 C37 C38 -89.7(15) . . . . ?
C24 C23 C37 C36 141.5(5) . . . . ?
C1 C23 C37 C36 -6.3(6) . . . . ?
Li1B C23 C37 C36 54.8(14) . . . . ?
C36 C37 C38 C39 -138.4(5) . . . . ?
C23 C37 C38 C39 1.9(7) . . . . ?
C36 C37 C38 C55 0.1(7) . . . . ?
C23 C37 C38 C55 140.3(5) . . . . ?
C37 C38 C39 C40 0.6(7) . . . . ?
C55 C38 C39 C40 -142.0(5) . . . . ?
C37 C38 C39 C57 141.9(5) . . . . ?
C55 C38 C39 C57 -0.6(6) . . . . ?
C38 C39 C40 C41 138.1(5) . . . . ?
C57 C39 C40 C41 1.2(7) . . . . ?
C38 C39 C40 C24 -1.8(7) . . . . ?
C57 C39 C40 C24 -138.6(5) . . . . ?
C23 C24 C40 C39 0.6(7) . . . . ?
C25 C24 C40 C39 143.5(5) . . . . ?
C23 C24 C40 C41 -143.6(5) . . . . ?
C25 C24 C40 C41 -0.7(6) . . . . ?
C39 C40 C41 C59 -1.1(7) . . . . ?
C24 C40 C41 C59 142.9(5) . . . . ?
C39 C40 C41 C42 -143.2(5) . . . . ?
C24 C40 C41 C42 0.8(6) . . . . ?
C26 C25 C42 C43 0.2(7) . . . . ?
C24 C25 C42 C43 -143.4(5) . . . . ?
Li1B C25 C42 C43 -60.9(17) . . . . ?
C26 C25 C42 C41 143.6(5) . . . . ?
C24 C25 C42 C41 0.1(5) . . . . ?
Li1B C25 C42 C41 82.5(17) . . . . ?
C59 C41 C42 C43 0.8(7) . . . . ?
C40 C41 C42 C43 143.0(5) . . . . ?
C59 C41 C42 C25 -142.6(5) . . . . ?
C40 C41 C42 C25 -0.5(6) . . . . ?
C25 C42 C43 C44 1.0(7) . . . . ?
C41 C42 C43 C44 -138.1(5) . . . . ?
C25 C42 C43 C61 138.3(5) . . . . ?
C41 C42 C43 C61 -0.8(7) . . . . ?
C26 C27 C44 C43 -1.2(7) . . . . ?
C28 C27 C44 C43 140.1(5) . . . . ?
Li1B C27 C44 C43 65(2) . . . . ?
Li1A C27 C44 C43 76.8(16) . . . . ?
C26 C27 C44 C45 -139.4(5) . . . . ?
C28 C27 C44 C45 1.9(7) . . . . ?
Li1B C27 C44 C45 -73(2) . . . . ?
Li1A C27 C44 C45 -61.5(16) . . . . ?
C42 C43 C44 C27 -0.4(7) . . . . ?
C61 C43 C44 C27 -142.2(5) . . . . ?
C42 C43 C44 C45 142.0(5) . . . . ?
C61 C43 C44 C45 0.2(6) . . . . ?
C27 C44 C45 C46 -0.1(7) . . . . ?
C43 C44 C45 C46 -142.7(5) . . . . ?
C27 C44 C45 C62 142.5(5) . . . . ?
C43 C44 C45 C62 -0.1(6) . . . . ?
C62 C45 C46 C29 -138.7(5) . . . . ?
C44 C45 C46 C29 -0.8(7) . . . . ?
C62 C45 C46 C47 0.8(7) . . . . ?
C44 C45 C46 C47 138.7(5) . . . . ?
C28 C29 C46 C45 -0.1(7) . . . . ?
C30 C29 C46 C45 143.1(5) . . . . ?
Li1A C29 C46 C45 63.7(15) . . . . ?
C28 C29 C46 C47 -143.7(5) . . . . ?
C30 C29 C46 C47 -0.5(5) . . . . ?
Li1A C29 C46 C47 -79.9(15) . . . . ?
C45 C46 C47 C64 -1.1(7) . . . . ?
C29 C46 C47 C64 142.7(5) . . . . ?
C45 C46 C47 C48 -143.1(5) . . . . ?
C29 C46 C47 C48 0.8(6) . . . . ?
C31 C30 C48 C49 0.3(7) . . . . ?
C29 C30 C48 C49 -143.0(5) . . . . ?
Li1A C30 C48 C49 -67.8(10) . . . . ?
C31 C30 C48 C47 143.6(5) . . . . ?
C29 C30 C48 C47 0.3(6) . . . . ?
Li1A C30 C48 C47 75.6(9) . . . . ?
C64 C47 C48 C49 0.9(7) . . . . ?
C46 C47 C48 C49 142.7(5) . . . . ?
C64 C47 C48 C30 -142.5(5) . . . . ?
C46 C47 C48 C30 -0.7(6) . . . . ?
C30 C48 C49 C50 1.1(7) . . . . ?
C47 C48 C49 C50 -137.9(5) . . . . ?
C30 C48 C49 C66 138.4(5) . . . . ?
C47 C48 C49 C66 -0.6(7) . . . . ?
C33 C32 C50 C49 138.1(5) . . . . ?
C31 C32 C50 C49 -0.6(7) . . . . ?
C33 C32 C50 C51 -0.9(7) . . . . ?
C31 C32 C50 C51 -139.6(5) . . . . ?
C48 C49 C50 C32 -1.0(7) . . . . ?
C66 C49 C50 C32 -142.9(5) . . . . ?
C48 C49 C50 C51 142.1(5) . . . . ?
C66 C49 C50 C51 0.2(6) . . . . ?
C32 C50 C51 C52 0.4(7) . . . . ?
C49 C50 C51 C52 -142.8(5) . . . . ?
C32 C50 C51 C67 142.8(5) . . . . ?
C49 C50 C51 C67 -0.4(6) . . . . ?
C50 C51 C52 C34 -0.2(7) . . . . ?
C67 C51 C52 C34 -137.7(5) . . . . ?
C50 C51 C52 C53 138.3(5) . . . . ?
C67 C51 C52 C53 0.8(7) . . . . ?
C33 C34 C52 C51 0.5(7) . . . . ?
C35 C34 C52 C51 143.1(5) . . . . ?
C33 C34 C52 C53 -142.5(5) . . . . ?
C35 C34 C52 C53 0.1(6) . . . . ?
C51 C52 C53 C69 -0.6(7) . . . . ?
C34 C52 C53 C69 142.6(5) . . . . ?
C51 C52 C53 C54 -143.4(5) . . . . ?
C34 C52 C53 C54 -0.2(6) . . . . ?
C69 C53 C54 C55 -0.7(8) . . . . ?
C52 C53 C54 C55 142.0(5) . . . . ?
C69 C53 C54 C35 -142.5(5) . . . . ?
C52 C53 C54 C35 0.2(6) . . . . ?
C36 C35 C54 C55 -0.3(8) . . . . ?
C34 C35 C54 C55 -141.9(5) . . . . ?
C36 C35 C54 C53 141.5(5) . . . . ?
C34 C35 C54 C53 -0.1(6) . . . . ?
C53 C54 C55 C38 -137.2(5) . . . . ?
C35 C54 C55 C38 -0.3(8) . . . . ?
C53 C54 C55 C56 1.0(7) . . . . ?
C35 C54 C55 C56 138.0(5) . . . . ?
C37 C38 C55 C54 0.4(8) . . . . ?
C39 C38 C55 C54 143.1(5) . . . . ?
C37 C38 C55 C56 -142.3(5) . . . . ?
C39 C38 C55 C56 0.4(6) . . . . ?
C54 C55 C56 C70 -0.8(8) . . . . ?
C38 C55 C56 C70 142.1(5) . . . . ?
C54 C55 C56 C57 -142.9(5) . . . . ?
C38 C55 C56 C57 0.0(6) . . . . ?
C70 C56 C57 C58 -0.5(7) . . . . ?
C55 C56 C57 C58 141.9(5) . . . . ?
C70 C56 C57 C39 -142.8(5) . . . . ?
C55 C56 C57 C39 -0.4(6) . . . . ?
C40 C39 C57 C58 -0.6(7) . . . . ?
C38 C39 C57 C58 -141.9(5) . . . . ?
C40 C39 C57 C56 141.9(5) . . . . ?
C38 C39 C57 C56 0.6(6) . . . . ?
C56 C57 C58 C59 -138.1(5) . . . . ?
C39 C57 C58 C59 -0.2(7) . . . . ?
C56 C57 C58 C72 0.4(7) . . . . ?
C39 C57 C58 C72 138.3(5) . . . . ?
C40 C41 C59 C58 0.2(7) . . . . ?
C42 C41 C59 C58 138.0(5) . . . . ?
C40 C41 C59 C60 -138.0(5) . . . . ?
C42 C41 C59 C60 -0.3(7) . . . . ?
C57 C58 C59 C41 0.4(7) . . . . ?
C72 C58 C59 C41 -142.4(5) . . . . ?
C57 C58 C59 C60 143.1(5) . . . . ?
C72 C58 C59 C60 0.3(5) . . . . ?
C41 C59 C60 C61 -0.3(7) . . . . ?
C58 C59 C60 C61 -143.1(5) . . . . ?
C41 C59 C60 C73 142.3(5) . . . . ?
C58 C59 C60 C73 -0.5(5) . . . . ?
C59 C60 C61 C62 137.7(5) . . . . ?
C73 C60 C61 C62 -0.3(7) . . . . ?
C59 C60 C61 C43 0.2(7) . . . . ?
C73 C60 C61 C43 -137.8(5) . . . . ?
C42 C43 C61 C60 0.3(7) . . . . ?
C44 C43 C61 C60 141.9(5) . . . . ?
C42 C43 C61 C62 -141.9(5) . . . . ?
C44 C43 C61 C62 -0.3(6) . . . . ?
C46 C45 C62 C63 -0.1(8) . . . . ?
C44 C45 C62 C63 -142.2(5) . . . . ?
C46 C45 C62 C61 142.1(5) . . . . ?
C44 C45 C62 C61 -0.1(6) . . . . ?
C60 C61 C62 C63 0.3(7) . . . . ?
C43 C61 C62 C63 142.3(5) . . . . ?
C60 C61 C62 C45 -141.8(5) . . . . ?
C43 C61 C62 C45 0.2(6) . . . . ?
C45 C62 C63 C64 -0.2(8) . . . . ?
C61 C62 C63 C64 -138.0(5) . . . . ?
C45 C62 C63 C74 137.7(5) . . . . ?
C61 C62 C63 C74 -0.1(7) . . . . ?
C48 C47 C64 C65 -0.8(7) . . . . ?
C46 C47 C64 C65 -138.2(5) . . . . ?
C48 C47 C64 C63 138.3(5) . . . . ?
C46 C47 C64 C63 0.8(8) . . . . ?
C62 C63 C64 C47 -0.2(8) . . . . ?
C74 C63 C64 C47 -142.7(5) . . . . ?
C62 C63 C64 C65 143.1(5) . . . . ?
C74 C63 C64 C65 0.5(6) . . . . ?
C47 C64 C65 C66 0.4(8) . . . . ?
C63 C64 C65 C66 -142.8(5) . . . . ?
C47 C64 C65 C75 143.0(5) . . . . ?
C63 C64 C65 C75 -0.2(6) . . . . ?
C64 C65 C66 C67 137.1(5) . . . . ?
C75 C65 C66 C67 -0.9(7) . . . . ?
C64 C65 C66 C49 -0.1(8) . . . . ?
C75 C65 C66 C49 -138.1(5) . . . . ?
C48 C49 C66 C65 0.2(7) . . . . ?
C50 C49 C66 C65 141.8(5) . . . . ?
C48 C49 C66 C67 -141.5(5) . . . . ?
C50 C49 C66 C67 0.2(6) . . . . ?
C65 C66 C67 C68 1.2(8) . . . . ?
C49 C66 C67 C68 142.8(5) . . . . ?
C65 C66 C67 C51 -142.0(5) . . . . ?
C49 C66 C67 C51 -0.4(6) . . . . ?
C52 C51 C67 C68 -0.8(7) . . . . ?
C50 C51 C67 C68 -143.1(5) . . . . ?
C52 C51 C67 C66 142.8(5) . . . . ?
C50 C51 C67 C66 0.5(6) . . . . ?
C66 C67 C68 C76 -0.8(7) . . . . ?
C51 C67 C68 C76 138.3(5) . . . . ?
C66 C67 C68 C69 -138.4(5) . . . . ?
C51 C67 C68 C69 0.7(7) . . . . ?
C54 C53 C69 C70 0.1(8) . . . . ?
C52 C53 C69 C70 -138.2(5) . . . . ?
C54 C53 C69 C68 138.8(5) . . . . ?
C52 C53 C69 C68 0.5(7) . . . . ?
C67 C68 C69 C53 -0.6(7) . . . . ?
C76 C68 C69 C53 -142.6(5) . . . . ?
C67 C68 C69 C70 142.4(5) . . . . ?
C76 C68 C69 C70 0.3(6) . . . . ?
C55 C56 C70 C71 -137.4(5) . . . . ?
C57 C56 C70 C71 0.4(7) . . . . ?
C55 C56 C70 C69 0.2(8) . . . . ?
C57 C56 C70 C69 138.0(5) . . . . ?
C53 C69 C70 C56 0.1(8) . . . . ?
C68 C69 C70 C56 -142.8(5) . . . . ?
C53 C69 C70 C71 142.4(5) . . . . ?
C68 C69 C70 C71 -0.5(6) . . . . ?
C56 C70 C71 C72 -0.2(7) . . . . ?
C69 C70 C71 C72 -142.3(5) . . . . ?
C56 C70 C71 C76 142.5(5) . . . . ?
C69 C70 C71 C76 0.5(6) . . . . ?
C70 C71 C72 C73 138.1(5) . . . . ?
C76 C71 C72 C73 -0.4(7) . . . . ?
C70 C71 C72 C58 0.2(7) . . . . ?
C76 C71 C72 C58 -138.4(5) . . . . ?
C57 C58 C72 C71 -0.3(7) . . . . ?
C59 C58 C72 C71 142.6(5) . . . . ?
C57 C58 C72 C73 -142.8(5) . . . . ?
C59 C58 C72 C73 0.0(6) . . . . ?
C71 C72 C73 C74 0.3(7) . . . . ?
C58 C72 C73 C74 142.7(5) . . . . ?
C71 C72 C73 C60 -142.7(5) . . . . ?
C58 C72 C73 C60 -0.3(6) . . . . ?
C61 C60 C73 C74 0.2(7) . . . . ?
C59 C60 C73 C74 -142.5(5) . . . . ?
C61 C60 C73 C72 143.2(5) . . . . ?
C59 C60 C73 C72 0.5(5) . . . . ?
C72 C73 C74 C75 0.0(7) . . . . ?
C60 C73 C74 C75 138.7(5) . . . . ?
C72 C73 C74 C63 -138.7(5) . . . . ?
C60 C73 C74 C63 0.0(7) . . . . ?
C62 C63 C74 C73 0.0(7) . . . . ?
C64 C63 C74 C73 142.6(5) . . . . ?
C62 C63 C74 C75 -143.2(5) . . . . ?
C64 C63 C74 C75 -0.6(6) . . . . ?
C73 C74 C75 C76 -0.1(7) . . . . ?
C63 C74 C75 C76 142.9(5) . . . . ?
C73 C74 C75 C65 -142.6(5) . . . . ?
C63 C74 C75 C65 0.5(6) . . . . ?
C66 C65 C75 C76 0.2(7) . . . . ?
C64 C65 C75 C76 -142.6(5) . . . . ?
C66 C65 C75 C74 142.7(5) . . . . ?
C64 C65 C75 C74 -0.1(6) . . . . ?
C74 C75 C76 C68 -138.0(5) . . . . ?
C65 C75 C76 C68 0.3(7) . . . . ?
C74 C75 C76 C71 0.0(7) . . . . ?
C65 C75 C76 C71 138.2(5) . . . . ?
C67 C68 C76 C75 0.1(7) . . . . ?
C69 C68 C76 C75 142.3(5) . . . . ?
C67 C68 C76 C71 -142.3(5) . . . . ?
C69 C68 C76 C71 0.0(6) . . . . ?
C72 C71 C76 C75 0.3(7) . . . . ?
C70 C71 C76 C75 -142.7(5) . . . . ?
C72 C71 C76 C68 142.7(5) . . . . ?
C70 C71 C76 C68 -0.3(6) . . . . ?
S2A N1A S1A O2A 28(2) . . . . ?
S2A N1A S1A O1A -178(2) . . . . ?
S2A N1A S1A C77A -74.1(12) . . . . ?
S2B N1B S1B O2B 28.9(17) . . . . ?
S2B N1B S1B O1B 153.6(12) . . . . ?
S2B N1B S1B C77B -100.5(11) . . . . ?
S1A N1A S2A O4A 130.9(16) . . . . ?
S1A N1A S2A O3A -4.9(16) . . . . ?
S1A N1A S2A C78A -110.8(12) . . . . ?
S1B N1B S2B O3B 15(2) . . . . ?
S1B N1B S2B O4B 162.8(13) . . . . ?
S1B N1B S2B C78B -95.7(12) . . . . ?
O2A S1A C77A F1A -18.6(13) . . . . ?
O1A S1A C77A F1A -150.7(12) . . . . ?
N1A S1A C77A F1A 95.4(9) . . . . ?
O2A S1A C77A F2A -143.8(13) . . . . ?
O1A S1A C77A F2A 84.1(13) . . . . ?
N1A S1A C77A F2A -29.8(10) . . . . ?
O2A S1A C77A F3A 100.0(13) . . . . ?
O1A S1A C77A F3A -32.1(12) . . . . ?
N1A S1A C77A F3A -146.0(8) . . . . ?
O2B S1B C77B F3B -174.8(11) . . . . ?
O1B S1B C77B F3B 55.5(12) . . . . ?
N1B S1B C77B F3B -49.3(11) . . . . ?
O2B S1B C77B F1B 62.3(12) . . . . ?
O1B S1B C77B F1B -67.4(11) . . . . ?
N1B S1B C77B F1B -172.1(9) . . . . ?
O2B S1B C77B F2B -52.0(12) . . . . ?
O1B S1B C77B F2B 178.3(10) . . . . ?
N1B S1B C77B F2B 73.6(10) . . . . ?
O4A S2A C78A F4A -70.1(16) . . . . ?
O3A S2A C78A F4A 46.5(15) . . . . ?
N1A S2A C78A F4A 157.4(12) . . . . ?
O4A S2A C78A F5A 55.1(16) . . . . ?
O3A S2A C78A F5A 171.8(14) . . . . ?
N1A S2A C78A F5A -77.3(12) . . . . ?
O4A S2A C78A F6A 170.1(15) . . . . ?
O3A S2A C78A F6A -73.2(14) . . . . ?
N1A S2A C78A F6A 37.7(12) . . . . ?
O3B S2B C78B F4B -76.9(12) . . . . ?
O4B S2B C78B F4B 168.7(11) . . . . ?
N1B S2B C78B F4B 60.3(11) . . . . ?
O3B S2B C78B F5B 46.8(12) . . . . ?
O4B S2B C78B F5B -67.5(11) . . . . ?
N1B S2B C78B F5B -176.0(10) . . . . ?
O3B S2B C78B F6B 165.5(11) . . . . ?
O4B S2B C78B F6B 51.2(11) . . . . ?
N1B S2B C78B F6B -57.3(10) . . . . ?
Cl3A C79A C80A Cl6A 70.7(10) . . . . ?
Cl4A C79A C80A Cl6A -57.4(10) . . . . ?
Cl3A C79A C80A Cl5A -172.1(6) . . . . ?
Cl4A C79A C80A Cl5A 59.8(11) . . . . ?
Cl4B C79B C80B Cl5B 173.4(8) . . . . ?
Cl3B C79B C80B Cl5B -81.1(15) . . . . ?
Cl4B C79B C80B Cl6B -71.5(16) . . . . ?
Cl3B C79B C80B Cl6B 34.0(14) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,1,2,2-tetrachloroethane/diethyl ether'
####################################################################### 
# 
# 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_IrBr_complex_2
_database_code_depnum_ccdc_archive 'CCDC 2389981'
loop_
_audit_author_name
_audit_author_address
'Takashi Komuro'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-10-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C76 H24 Br2 Ir2 Li, C2 F6 N O4 S2, C2 H2 Cl4'
_chemical_formula_sum            'C80 H26 Br2 Cl4 F6 Ir2 Li N O4 S2'
_chemical_formula_weight         1936.10

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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
Cl Cl 0.1484 0.1585 '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                   13.6166(2)
_cell_length_b                   14.6678(3)
_cell_length_c                   15.8666(3)
_cell_angle_alpha                115.5674(19)
_cell_angle_beta                 97.7068(14)
_cell_angle_gamma                93.1991(13)
_cell_volume                     2809.83(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20707
_cell_measurement_theta_min      1.9630
_cell_measurement_theta_max      30.7190

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.288
_exptl_crystal_F_000             1852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    6.504
_shelx_estimated_absorpt_T_min   0.463
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_T_min  0.64856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_oxdiff_exptl_absorpt_empirical_full_min 0.801
_oxdiff_exptl_absorpt_empirical_full_max 1.420
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_number            53901
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.995

_reflns_number_total             12758
_reflns_number_gt                10224
_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.
 
 _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       
;
'CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)'
;
_computing_cell_refinement       
;
'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
;
_computing_data_reduction        
;
'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
;
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    
;
'Mercury 4.3.1', 'Yadokari-XG (Wakita, Nemoto et al., 2009)'
;
_computing_publication_material  
;
'Yadokari-XG (Wakita, Nemoto et al., 2009)', 'Olex2 1.5 (Dolomanov et al., 2009)'
;

_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)+(0.0487P)²+18.2343P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12758
_refine_ls_number_parameters     993
_refine_ls_number_restraints     202
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1020
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.854
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.180

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 0.38016(2) 0.29627(2) 0.15755(2) 0.01677(7) Uani 1 1 d . . . . .
Ir2 Ir 0.42395(2) 0.55828(2) 0.31962(2) 0.01630(7) Uani 1 1 d . . . . .
Br1 Br 0.38930(5) 0.39551(5) 0.33466(5) 0.02219(14) Uani 1 1 d . . . . .
Br2 Br 0.28758(4) 0.45267(5) 0.16553(4) 0.01981(13) Uani 1 1 d . . . . .
C1 C 0.5419(4) 0.3068(4) 0.1880(4) 0.0166(12) Uani 1 1 d . . . . .
C2 C 0.5119(4) 0.3843(4) 0.1557(4) 0.0151(11) Uani 1 1 d . . . . .
C3 C 0.5312(4) 0.4985(4) 0.2264(4) 0.0144(11) Uani 1 1 d . . . . .
C4 C 0.5790(4) 0.5308(5) 0.3268(4) 0.0165(12) Uani 1 1 d . . . . .
C5 C 0.6161(4) 0.4482(5) 0.3503(4) 0.0166(12) Uani 1 1 d . . . . .
C6 C 0.5994(4) 0.3463(5) 0.2872(4) 0.0168(12) Uani 1 1 d . . . . .
Li1A Li 0.6785(19) 0.427(5) 0.207(3) 0.034(8) Uani 0.62(11) 1 d . U P A 1
Li1B Li 0.693(5) 0.471(7) 0.227(4) 0.035(12) Uani 0.38(11) 1 d . U P A 2
C7 C 0.2497(5) 0.2068(5) 0.1578(5) 0.0264(15) Uani 1 1 d . . . . .
H1 H 0.216155 0.242002 0.213677 0.032 Uiso 1 1 calc R U . . .
C66 C 0.9658(4) 0.6477(5) 0.3616(5) 0.0207(13) Uani 1 1 d . . . . .
C67 C 0.9921(5) 0.5722(5) 0.3928(4) 0.0235(14) Uani 1 1 d . . . . .
C68 C 1.0364(4) 0.4897(5) 0.3363(5) 0.0240(14) Uani 1 1 d . . . . .
C69 C 1.0068(5) 0.3880(5) 0.3248(5) 0.0242(14) Uani 1 1 d . . . . .
C70 C 1.0077(4) 0.3165(5) 0.2292(5) 0.0213(13) Uani 1 1 d . . . . .
C71 C 1.0388(4) 0.3726(5) 0.1793(5) 0.0226(13) Uani 1 1 d . . . . .
C72 C 0.9958(4) 0.3431(5) 0.0856(5) 0.0216(13) Uani 1 1 d . . . . .
C73 C 0.9695(5) 0.4187(5) 0.0544(4) 0.0228(14) Uani 1 1 d . . . . .
C74 C 0.9867(4) 0.5215(5) 0.1180(5) 0.0222(14) Uani 1 1 d . . . . .
C75 C 1.0314(4) 0.5525(5) 0.2148(5) 0.0227(14) Uani 1 1 d . . . . .
C76 C 1.0567(4) 0.4803(5) 0.2459(5) 0.0209(13) Uani 1 1 d . . . . .
N1A N 0.7465(14) 0.9436(16) 0.3375(7) 0.123(7) Uani 0.566(4) 1 d D U P B 1
N1B N 0.6755(8) 0.9634(13) 0.2978(9) 0.123(7) Uani 0.434(4) 1 d D U P B 2
S1A S 0.6785(7) 0.9868(4) 0.2801(4) 0.123(3) Uani 0.566(4) 1 d D U P B 1
S1B S 0.5801(6) 0.9017(6) 0.2322(5) 0.074(2) Uani 0.434(4) 1 d D U P B 2
S2A S 0.7654(4) 0.9874(3) 0.4488(3) 0.0573(13) Uani 0.566(4) 1 d D U P B 1
S2B S 0.7152(8) 0.9886(9) 0.4063(7) 0.195(8) Uani 0.434(4) 1 d D U P B 2
O1A O 0.7154(14) 0.9571(11) 0.1941(9) 0.099(2) Uani 0.566(4) 1 d D . P B 1
O2A O 0.6744(15) 1.0913(8) 0.3411(10) 0.099(2) Uani 0.566(4) 1 d D . P B 1
O1B O 0.5797(18) 0.7980(9) 0.1832(16) 0.099(2) Uani 0.434(4) 1 d D . P B 2
O2B O 0.5380(15) 0.9374(13) 0.1644(11) 0.099(2) Uani 0.434(4) 1 d D . P B 2
O3A O 0.8014(14) 0.9128(10) 0.4764(10) 0.099(2) Uani 0.566(4) 1 d D . P B 1
O4A O 0.6994(14) 1.0381(12) 0.5077(12) 0.099(2) Uani 0.566(4) 1 d D . P B 1
O3B O 0.6997(19) 0.8824(10) 0.3998(11) 0.099(2) Uani 0.434(4) 1 d D . P B 2
O4B O 0.728(2) 1.0627(11) 0.5044(10) 0.099(2) Uani 0.434(4) 1 d D . P B 2
C77A C 0.5569(10) 0.9090(13) 0.2491(13) 0.095(5) Uani 0.566(4) 1 d D U P B 1
C77B C 0.4778(9) 0.9525(15) 0.2921(14) 0.095(5) Uani 0.434(4) 1 d D U P B 2
C78A C 0.8793(8) 1.0748(9) 0.4760(10) 0.095(5) Uani 0.566(4) 1 d D U P B 1
C78B C 0.8518(8) 1.0006(12) 0.4084(11) 0.095(5) Uani 0.434(4) 1 d D U P B 2
F1A F 0.5166(12) 0.9213(12) 0.3243(12) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F2A F 0.5507(13) 0.8084(12) 0.1998(14) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F3A F 0.4866(13) 0.9337(12) 0.1980(12) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F1B F 0.3984(14) 0.8997(14) 0.2276(16) 0.132(4) Uani 0.434(4) 1 d D . P B 2
F2B F 0.4686(15) 1.0487(14) 0.3225(18) 0.132(4) Uani 0.434(4) 1 d D . P B 2
F3B F 0.4664(17) 0.9289(15) 0.3612(17) 0.132(4) Uani 0.434(4) 1 d D . P B 2
F4A F 0.8661(11) 1.1451(11) 0.4461(9) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F5A F 0.9525(11) 1.0252(10) 0.4363(9) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F6A F 0.9093(11) 1.1182(11) 0.5683(8) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F4B F 0.8973(15) 0.9404(12) 0.4354(13) 0.132(4) Uani 0.434(4) 1 d D . P B 2
F5B F 0.8969(16) 1.0937(10) 0.4496(14) 0.132(4) Uani 0.434(4) 1 d D . P B 2
F6B F 0.8478(15) 0.9654(13) 0.3150(10) 0.132(4) Uani 0.434(4) 1 d D . P B 2
Cl1B Cl 0.0315(6) 0.9998(6) 0.1281(5) 0.0504(16) Uani 0.434(4) 1 d D . P B 2
Cl1A Cl 0.0834(14) 1.0018(8) 0.1590(7) 0.193(7) Uani 0.566(4) 1 d D U P B 1
Cl2B Cl 0.0121(6) 0.8585(4) 0.2076(4) 0.0532(16) Uani 0.434(4) 1 d D . P B 2
Cl2A Cl 0.0716(7) 0.8589(5) 0.2442(7) 0.110(3) Uani 0.566(4) 1 d D U P B 1
Cl3B Cl 0.2258(7) 1.0041(11) 0.2712(11) 0.085(3) Uani 0.434(4) 1 d D . P B 2
Cl3A Cl 0.2723(16) 0.9822(13) 0.2746(13) 0.204(7) Uani 0.566(4) 1 d D U P B 1
Cl4B Cl 0.1082(7) 1.1755(5) 0.3460(5) 0.065(2) Uani 0.434(4) 1 d D . P B 2
Cl4A Cl 0.1865(18) 1.1672(7) 0.3667(9) 0.289(11) Uani 0.566(4) 1 d D U P B 1
C8 C 0.3363(5) 0.1651(5) 0.1785(5) 0.0259(14) Uani 1 1 d . . . . .
H2 H 0.352021 0.176664 0.245996 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3135(5) 0.2320(5) 0.0085(5) 0.0237(14) Uani 1 1 d . . . . .
H3 H 0.331185 0.274765 -0.023530 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3867(5) 0.1734(5) 0.0178(4) 0.0205(13) Uani 1 1 d . . . . .
H4 H 0.447563 0.183350 -0.007727 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3173(5) 0.6168(5) 0.4114(5) 0.0239(14) Uani 1 1 d . . . . .
H5 H 0.270302 0.562679 0.412676 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4132(5) 0.6341(6) 0.4679(5) 0.0271(15) Uani 1 1 d . . . . .
H6 H 0.420494 0.589294 0.500670 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3880(5) 0.6839(5) 0.2879(5) 0.0220(13) Uani 1 1 d . . . . .
H7 H 0.397221 0.673872 0.223090 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4757(5) 0.7174(5) 0.3547(5) 0.0234(14) Uani 1 1 d . . . . .
H8 H 0.536378 0.724728 0.327812 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1778(5) 0.1574(6) 0.0629(5) 0.0298(16) Uani 1 1 d . . . . .
H9 H 0.108659 0.167732 0.074245 0.036 Uiso 1 1 calc R U . . .
H10 H 0.181385 0.083143 0.032449 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2022(5) 0.2019(5) -0.0043(5) 0.0286(15) Uani 1 1 d . . . . .
H11 H 0.177414 0.150879 -0.070712 0.034 Uiso 1 1 calc R U . . .
H12 H 0.167232 0.262569 0.007701 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3715(6) 0.0702(5) 0.1093(5) 0.0325(16) Uani 1 1 d . . . . .
H13 H 0.329064 0.009634 0.102671 0.039 Uiso 1 1 calc R U . . .
H14 H 0.440989 0.066590 0.134515 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3676(5) 0.0680(5) 0.0123(5) 0.0289(15) Uani 1 1 d . . . . .
H15 H 0.418223 0.026276 -0.019754 0.035 Uiso 1 1 calc R U . . .
H16 H 0.301095 0.034977 -0.026663 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2661(5) 0.7006(6) 0.3992(5) 0.0309(16) Uani 1 1 d . . . . .
H17 H 0.289807 0.766097 0.456136 0.037 Uiso 1 1 calc R U . . .
H18 H 0.193188 0.685932 0.394465 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2860(5) 0.7115(5) 0.3113(5) 0.0300(16) Uani 1 1 d . . . . .
H19 H 0.233861 0.666752 0.256540 0.036 Uiso 1 1 calc R U . . .
H20 H 0.281403 0.782670 0.322038 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4772(6) 0.7339(6) 0.5196(5) 0.0308(16) Uani 1 1 d . . . . .
H21 H 0.545066 0.722756 0.541308 0.037 Uiso 1 1 calc R U . . .
H22 H 0.449617 0.776952 0.576480 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4846(5) 0.7902(5) 0.4589(5) 0.0283(15) Uani 1 1 d . . . . .
H23 H 0.430788 0.834435 0.466947 0.034 Uiso 1 1 calc R U . . .
H24 H 0.549432 0.834375 0.480920 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6016(4) 0.2286(5) 0.1303(5) 0.0197(13) Uani 1 1 d . . . . .
C24 C 0.6219(4) 0.2200(5) 0.0446(4) 0.0192(12) Uani 1 1 d . . . . .
C25 C 0.5946(4) 0.2961(5) 0.0132(4) 0.0176(12) Uani 1 1 d . . . . .
C26 C 0.5479(4) 0.3773(5) 0.0693(4) 0.0153(11) Uani 1 1 d . . . . .
C27 C 0.5810(4) 0.4776(5) 0.0807(4) 0.0180(12) Uani 1 1 d . . . . .
C28 C 0.5771(4) 0.5502(4) 0.1757(4) 0.0160(12) Uani 1 1 d . . . . .
C29 C 0.6517(4) 0.6333(5) 0.2222(4) 0.0178(12) Uani 1 1 d . . . . .
C30 C 0.6966(5) 0.6649(5) 0.3203(4) 0.0197(13) Uani 1 1 d . . . . .
C31 C 0.6655(4) 0.6128(4) 0.3686(4) 0.0174(12) Uani 1 1 d . . . . .
C32 C 0.7395(4) 0.5891(5) 0.4273(4) 0.0183(12) Uani 1 1 d . . . . .
C33 C 0.7091(5) 0.4889(5) 0.4160(4) 0.0206(13) Uani 1 1 d . . . . .
C34 C 0.7812(4) 0.4245(5) 0.4191(4) 0.0206(13) Uani 1 1 d . . . . .
C35 C 0.7630(5) 0.3189(5) 0.3542(5) 0.0209(13) Uani 1 1 d . . . . .
C36 C 0.6740(4) 0.2813(5) 0.2886(4) 0.0184(12) Uani 1 1 d . . . . .
C37 C 0.6764(5) 0.2088(5) 0.1921(5) 0.0193(13) Uani 1 1 d . . . . .
C38 C 0.7662(5) 0.1770(5) 0.1632(5) 0.0213(13) Uani 1 1 d . . . . .
C39 C 0.7857(5) 0.1667(5) 0.0740(4) 0.0197(13) Uani 1 1 d . . . . .
C40 C 0.7150(5) 0.1890(5) 0.0151(4) 0.0196(13) Uani 1 1 d . . . . .
C41 C 0.7460(5) 0.2441(5) -0.0352(4) 0.0206(13) Uani 1 1 d . . . . .
C42 C 0.6718(5) 0.3115(5) -0.0356(4) 0.0194(13) Uani 1 1 d . . . . .
C43 C 0.7010(5) 0.4075(5) -0.0264(4) 0.0219(13) Uani 1 1 d . . . . .
C44 C 0.6552(4) 0.4928(5) 0.0332(4) 0.0182(12) Uani 1 1 d . . . . .
C45 C 0.7299(5) 0.5800(5) 0.0803(4) 0.0185(12) Uani 1 1 d . . . . .
C46 C 0.7291(5) 0.6488(5) 0.1741(5) 0.0211(13) Uani 1 1 d . . . . .
C47 C 0.8213(5) 0.6902(5) 0.2415(5) 0.0212(13) Uani 1 1 d . . . . .
C48 C 0.8014(5) 0.6991(4) 0.3316(5) 0.0202(13) Uani 1 1 d . . . . .
C49 C 0.8724(5) 0.6796(5) 0.3910(4) 0.0219(13) Uani 1 1 d . . . . .
C50 C 0.8412(5) 0.6229(5) 0.4395(4) 0.0212(13) Uani 1 1 d . . . . .
C51 C 0.9143(5) 0.5552(5) 0.4403(4) 0.0232(14) Uani 1 1 d . . . . .
C52 C 0.8854(5) 0.4590(5) 0.4306(4) 0.0217(13) Uani 1 1 d . . . . .
C53 C 0.9321(5) 0.3728(5) 0.3717(5) 0.0231(13) Uani 1 1 d . . . . .
C54 C 0.8568(5) 0.2852(5) 0.3235(5) 0.0213(13) Uani 1 1 d . . . . .
C55 C 0.8581(4) 0.2171(5) 0.2312(5) 0.0218(13) Uani 1 1 d . . . . .
C56 C 0.9354(5) 0.2323(5) 0.1827(5) 0.0232(14) Uani 1 1 d . . . . .
C57 C 0.8902(5) 0.2011(5) 0.0846(5) 0.0230(14) Uani 1 1 d . . . . .
C58 C 0.9198(5) 0.2551(5) 0.0373(4) 0.0217(13) Uani 1 1 d . . . . .
C59 C 0.8451(5) 0.2780(5) -0.0238(4) 0.0232(14) Uani 1 1 d . . . . .
C60 C 0.8769(5) 0.3784(5) -0.0136(4) 0.0210(13) Uani 1 1 d . . . . .
C61 C 0.8059(5) 0.4421(5) -0.0151(4) 0.0205(13) Uani 1 1 d . . . . .
C62 C 0.8239(5) 0.5494(5) 0.0513(5) 0.0232(14) Uani 1 1 d . . . . .
C63 C 0.9126(5) 0.5879(5) 0.1166(5) 0.0218(13) Uani 1 1 d . . . . .
C64 C 0.9107(5) 0.6598(5) 0.2133(5) 0.0229(14) Uani 1 1 d . . . . .
C65 C 0.9842(4) 0.6379(5) 0.2740(5) 0.0219(13) Uani 1 1 d . . . . .
C79B C 0.0224(14) 0.9901(8) 0.2348(8) 0.044(5) Uani 0.434(4) 1 d D U P B 2
H25 H -0.038871 1.018661 0.258402 0.052 Uiso 0.434(4) 1 calc R U P B 2
C79A C 0.093(2) 0.9898(10) 0.2669(11) 0.133(10) Uani 0.566(4) 1 d D U P B 1
H26 H 0.034623 1.020678 0.295331 0.160 Uiso 0.566(4) 1 calc R U P B 1
C80B C 0.1129(10) 1.0443(8) 0.3122(13) 0.049(5) Uani 0.434(4) 1 d D U P B 2
H27 H 0.106519 1.029970 0.367520 0.059 Uiso 0.434(4) 1 calc R U P B 2
C80A C 0.1813(18) 1.0378(11) 0.3472(19) 0.165(12) Uani 0.566(4) 1 d D U P B 1
H28 H 0.179908 1.024286 0.403732 0.198 Uiso 0.566(4) 1 calc R U P B 1


_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 C7 2.151(6) . ?
Ir1 C8 2.155(6) . ?
Ir1 C2 2.163(5) . ?
Ir1 C9 2.171(7) . ?
Ir1 C1 2.173(6) . ?
Ir1 C10 2.189(6) . ?
Ir1 Br1 2.5272(7) . ?
Ir1 Br2 2.6425(6) . ?
Ir2 C11 2.143(6) . ?
Ir2 C12 2.156(6) . ?
Ir2 C3 2.166(5) . ?
Ir2 C4 2.169(6) . ?
Ir2 C13 2.173(6) . ?
Ir2 C14 2.200(6) . ?
Ir2 Br1 2.5251(7) . ?
Ir2 Br2 2.6490(7) . ?
C1 C23 1.488(8) . ?
C1 C2 1.490(8) . ?
C1 C6 1.503(8) . ?
C1 Li1A 2.39(4) . ?
C2 C26 1.480(8) . ?
C2 C3 1.544(8) . ?
C2 Li1A 2.26(3) . ?
C2 Li1B 2.58(8) . ?
C3 C28 1.490(8) . ?
C3 C4 1.491(8) . ?
C3 Li1B 2.26(5) . ?
C3 Li1A 2.31(4) . ?
C4 C31 1.490(8) . ?
C4 C5 1.506(8) . ?
C4 Li1B 2.30(5) . ?
C4 Li1A 2.49(5) . ?
C5 C6 1.378(9) . ?
C5 C33 1.439(8) . ?
C5 Li1A 2.44(3) . ?
C5 Li1B 2.47(6) . ?
C6 C36 1.435(8) . ?
C6 Li1A 2.39(3) . ?
C6 Li1B 2.73(8) . ?
Li1A C26 2.43(3) . ?
Li1A C28 2.50(4) . ?
Li1A C27 2.64(3) . ?
Li1A C23 2.70(6) . ?
Li1B C28 2.27(5) . ?
Li1B C31 2.40(7) . ?
Li1B C29 2.50(7) . ?
Li1B C30 2.57(9) . ?
Li1B C27 2.64(5) . ?
Li1B C26 2.73(8) . ?
C7 C8 1.422(9) . ?
C7 C15 1.529(10) . ?
C7 H1 1.0000 . ?
C66 C65 1.393(9) . ?
C66 C67 1.437(9) . ?
C66 C49 1.446(9) . ?
C67 C68 1.387(9) . ?
C67 C51 1.449(9) . ?
C68 C76 1.446(9) . ?
C68 C69 1.449(10) . ?
C69 C53 1.400(9) . ?
C69 C70 1.426(9) . ?
C70 C56 1.387(9) . ?
C70 C71 1.447(9) . ?
C71 C72 1.388(9) . ?
C71 C76 1.455(9) . ?
C72 C73 1.440(9) . ?
C72 C58 1.452(9) . ?
C73 C74 1.390(10) . ?
C73 C60 1.451(9) . ?
C74 C75 1.432(9) . ?
C74 C63 1.445(9) . ?
C75 C76 1.390(9) . ?
C75 C65 1.449(9) . ?
N1A S1A 1.556(9) . ?
N1A S2A 1.575(9) . ?
N1B S1B 1.511(8) . ?
N1B S2B 1.605(9) . ?
S1A O1A 1.415(9) . ?
S1A O2A 1.426(9) . ?
S1A C77A 1.837(10) . ?
S1B O1B 1.376(9) . ?
S1B O2B 1.454(9) . ?
S1B C77B 1.805(9) . ?
S2A O4A 1.390(9) . ?
S2A O3A 1.429(9) . ?
S2A C78A 1.832(9) . ?
S2B O4B 1.442(9) . ?
S2B O3B 1.516(9) . ?
S2B C78B 1.853(9) . ?
C77A F1A 1.325(10) . ?
C77A F2A 1.329(10) . ?
C77A F3A 1.337(10) . ?
C77B F2B 1.299(10) . ?
C77B F3B 1.309(10) . ?
C77B F1B 1.320(10) . ?
C78A F6A 1.311(9) . ?
C78A F4A 1.320(9) . ?
C78A F5A 1.331(9) . ?
C78B F4B 1.291(9) . ?
C78B F5B 1.302(9) . ?
C78B F6B 1.334(10) . ?
Cl1B C79B 1.778(9) . ?
Cl1A C79A 1.784(10) . ?
Cl2B C79B 1.780(9) . ?
Cl2A C79A 1.792(10) . ?
Cl3B C80B 1.781(10) . ?
Cl3A C80A 1.791(10) . ?
Cl4B C80B 1.768(9) . ?
Cl4A C80A 1.784(10) . ?
C8 C17 1.507(10) . ?
C8 H2 1.0000 . ?
C9 C10 1.385(9) . ?
C9 C16 1.516(9) . ?
C9 H3 1.0000 . ?
C10 C18 1.516(9) . ?
C10 H4 1.0000 . ?
C11 C12 1.423(9) . ?
C11 C19 1.517(10) . ?
C11 H5 1.0000 . ?
C12 C21 1.484(10) . ?
C12 H6 1.0000 . ?
C13 C14 1.393(9) . ?
C13 C20 1.518(9) . ?
C13 H7 1.0000 . ?
C14 C22 1.515(9) . ?
C14 H8 1.0000 . ?
C15 C16 1.531(10) . ?
C15 H9 0.9900 . ?
C15 H10 0.9900 . ?
C16 H11 0.9900 . ?
C16 H12 0.9900 . ?
C17 C18 1.518(10) . ?
C17 H13 0.9900 . ?
C17 H14 0.9900 . ?
C18 H15 0.9900 . ?
C18 H16 0.9900 . ?
C19 C20 1.527(10) . ?
C19 H17 0.9900 . ?
C19 H18 0.9900 . ?
C20 H19 0.9900 . ?
C20 H20 0.9900 . ?
C21 C22 1.524(10) . ?
C21 H21 0.9900 . ?
C21 H22 0.9900 . ?
C22 H23 0.9900 . ?
C22 H24 0.9900 . ?
C23 C24 1.377(9) . ?
C23 C37 1.448(9) . ?
C24 C40 1.439(8) . ?
C24 C25 1.452(9) . ?
C25 C26 1.392(8) . ?
C25 C42 1.449(8) . ?
C26 C27 1.441(8) . ?
C27 C44 1.400(8) . ?
C27 C28 1.433(8) . ?
C28 C29 1.396(8) . ?
C29 C46 1.443(8) . ?
C29 C30 1.450(9) . ?
C30 C31 1.381(9) . ?
C30 C48 1.447(8) . ?
C31 C32 1.439(8) . ?
C32 C50 1.404(8) . ?
C32 C33 1.432(9) . ?
C33 C34 1.409(9) . ?
C34 C35 1.426(9) . ?
C34 C52 1.440(9) . ?
C35 C36 1.395(9) . ?
C35 C54 1.463(9) . ?
C36 C37 1.446(9) . ?
C37 C38 1.397(8) . ?
C38 C39 1.420(9) . ?
C38 C55 1.444(9) . ?
C39 C40 1.403(9) . ?
C39 C57 1.445(9) . ?
C40 C41 1.441(9) . ?
C41 C59 1.372(9) . ?
C41 C42 1.454(9) . ?
C42 C43 1.381(9) . ?
C43 C44 1.439(9) . ?
C43 C61 1.450(9) . ?
C44 C45 1.434(9) . ?
C45 C46 1.394(9) . ?
C45 C62 1.448(9) . ?
C46 C47 1.442(9) . ?
C47 C64 1.384(9) . ?
C47 C48 1.442(9) . ?
C48 C49 1.387(9) . ?
C49 C50 1.438(9) . ?
C50 C51 1.446(9) . ?
C51 C52 1.380(9) . ?
C52 C53 1.451(9) . ?
C53 C54 1.443(9) . ?
C54 C55 1.374(9) . ?
C55 C56 1.445(9) . ?
C56 C57 1.452(9) . ?
C57 C58 1.382(9) . ?
C58 C59 1.463(9) . ?
C59 C60 1.445(9) . ?
C60 C61 1.386(9) . ?
C61 C62 1.451(9) . ?
C62 C63 1.390(9) . ?
C63 C64 1.443(9) . ?
C64 C65 1.441(9) . ?
C79B C80B 1.517(10) . ?
C79B H25 1.0000 . ?
C79A C80A 1.513(10) . ?
C79A H26 1.0000 . ?
C80B H27 1.0000 . ?
C80A H28 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Ir1 C8 38.6(2) . . ?
C7 Ir1 C2 179.2(3) . . ?
C8 Ir1 C2 141.0(2) . . ?
C7 Ir1 C9 80.4(3) . . ?
C8 Ir1 C9 96.6(3) . . ?
C2 Ir1 C9 99.1(2) . . ?
C7 Ir1 C1 139.4(2) . . ?
C8 Ir1 C1 101.0(2) . . ?
C2 Ir1 C1 40.2(2) . . ?
C9 Ir1 C1 115.8(2) . . ?
C7 Ir1 C10 87.0(3) . . ?
C8 Ir1 C10 79.5(3) . . ?
C2 Ir1 C10 92.2(2) . . ?
C9 Ir1 C10 37.1(2) . . ?
C1 Ir1 C10 87.1(2) . . ?
C7 Ir1 Br1 86.9(2) . . ?
C8 Ir1 Br1 85.1(2) . . ?
C2 Ir1 Br1 93.76(16) . . ?
C9 Ir1 Br1 156.80(17) . . ?
C1 Ir1 Br1 86.37(16) . . ?
C10 Ir1 Br1 161.77(17) . . ?
C7 Ir1 Br2 95.43(18) . . ?
C8 Ir1 Br2 132.33(18) . . ?
C2 Ir1 Br2 85.16(15) . . ?
C9 Ir1 Br2 82.59(18) . . ?
C1 Ir1 Br2 122.37(15) . . ?
C10 Ir1 Br2 118.37(17) . . ?
Br1 Ir1 Br2 79.34(2) . . ?
C11 Ir2 C12 38.7(2) . . ?
C11 Ir2 C3 179.7(3) . . ?
C12 Ir2 C3 141.6(2) . . ?
C11 Ir2 C4 139.9(2) . . ?
C12 Ir2 C4 101.5(2) . . ?
C3 Ir2 C4 40.2(2) . . ?
C11 Ir2 C13 80.7(2) . . ?
C12 Ir2 C13 96.2(3) . . ?
C3 Ir2 C13 99.4(2) . . ?
C4 Ir2 C13 116.3(2) . . ?
C11 Ir2 C14 87.1(2) . . ?
C12 Ir2 C14 78.7(3) . . ?
C3 Ir2 C14 93.2(2) . . ?
C4 Ir2 C14 88.0(2) . . ?
C13 Ir2 C14 37.1(2) . . ?
C11 Ir2 Br1 86.14(18) . . ?
C12 Ir2 Br1 85.27(19) . . ?
C3 Ir2 Br1 93.68(15) . . ?
C4 Ir2 Br1 86.18(16) . . ?
C13 Ir2 Br1 156.42(18) . . ?
C14 Ir2 Br1 161.51(18) . . ?
C11 Ir2 Br2 94.69(18) . . ?
C12 Ir2 Br2 131.95(18) . . ?
C3 Ir2 Br2 85.05(15) . . ?
C4 Ir2 Br2 122.22(16) . . ?
C13 Ir2 Br2 82.44(18) . . ?
C14 Ir2 Br2 118.47(18) . . ?
Br1 Ir2 Br2 79.25(2) . . ?
Ir2 Br1 Ir1 89.00(2) . . ?
Ir1 Br2 Ir2 84.014(18) . . ?
C23 C1 C2 118.1(5) . . ?
C23 C1 C6 103.2(5) . . ?
C2 C1 C6 116.8(5) . . ?
C23 C1 Ir1 124.3(4) . . ?
C2 C1 Ir1 69.5(3) . . ?
C6 C1 Ir1 122.5(4) . . ?
C23 C1 Li1A 85.2(13) . . ?
C2 C1 Li1A 66.7(9) . . ?
C6 C1 Li1A 72.0(8) . . ?
Ir1 C1 Li1A 135.3(10) . . ?
C26 C2 C1 115.8(5) . . ?
C26 C2 C3 105.5(5) . . ?
C1 C2 C3 119.8(5) . . ?
C26 C2 Ir1 125.4(4) . . ?
C1 C2 Ir1 70.3(3) . . ?
C3 C2 Ir1 117.5(4) . . ?
C26 C2 Li1A 77.8(9) . . ?
C1 C2 Li1A 76.0(12) . . ?
C3 C2 Li1A 72.1(16) . . ?
Ir1 C2 Li1A 145.0(10) . . ?
C26 C2 Li1B 79.6(11) . . ?
C1 C2 Li1B 85.5(15) . . ?
C3 C2 Li1B 60.5(15) . . ?
Ir1 C2 Li1B 150.6(12) . . ?
C28 C3 C4 116.1(5) . . ?
C28 C3 C2 105.4(5) . . ?
C4 C3 C2 119.9(5) . . ?
C28 C3 Ir2 125.4(4) . . ?
C4 C3 Ir2 70.0(3) . . ?
C2 C3 Ir2 117.5(4) . . ?
C28 C3 Li1B 71.2(17) . . ?
C4 C3 Li1B 72.3(15) . . ?
C2 C3 Li1B 83(2) . . ?
Ir2 C3 Li1B 142.3(15) . . ?
C28 C3 Li1A 79.1(9) . . ?
C4 C3 Li1A 78.6(10) . . ?
C2 C3 Li1A 68.5(14) . . ?
Ir2 C3 Li1A 146.4(8) . . ?
C31 C4 C3 118.1(5) . . ?
C31 C4 C5 103.5(5) . . ?
C3 C4 C5 116.3(5) . . ?
C31 C4 Ir2 124.1(4) . . ?
C3 C4 Ir2 69.7(3) . . ?
C5 C4 Ir2 122.7(4) . . ?
C31 C4 Li1B 75(2) . . ?
C3 C4 Li1B 69.5(16) . . ?
C5 C4 Li1B 78.0(16) . . ?
Ir2 C4 Li1B 139.2(15) . . ?
C31 C4 Li1A 88.2(11) . . ?
C3 C4 Li1A 65.4(7) . . ?
C5 C4 Li1A 70.4(9) . . ?
Ir2 C4 Li1A 133.6(8) . . ?
C6 C5 C33 119.6(5) . . ?
C6 C5 C4 123.5(5) . . ?
C33 C5 C4 108.5(5) . . ?
C6 C5 Li1A 71.6(14) . . ?
C33 C5 Li1A 98.2(8) . . ?
C4 C5 Li1A 74.1(12) . . ?
C6 C5 Li1B 85(2) . . ?
C33 C5 Li1B 90.5(18) . . ?
C4 C5 Li1B 65.4(14) . . ?
C5 C6 C36 119.8(6) . . ?
C5 C6 C1 123.0(5) . . ?
C36 C6 C1 109.3(5) . . ?
C5 C6 Li1A 75.3(15) . . ?
C36 C6 Li1A 97.4(11) . . ?
C1 C6 Li1A 71.4(10) . . ?
C5 C6 Li1B 64.4(15) . . ?
C36 C6 Li1B 101.8(11) . . ?
C1 C6 Li1B 79.6(16) . . ?
C2 Li1A C3 39.5(5) . . ?
C2 Li1A C1 37.3(6) . . ?
C3 Li1A C1 67.9(7) . . ?
C2 Li1A C6 66.3(9) . . ?
C3 Li1A C6 77.2(9) . . ?
C1 Li1A C6 36.6(6) . . ?
C2 Li1A C26 36.6(5) . . ?
C3 Li1A C26 61.0(7) . . ?
C1 Li1A C26 63.1(10) . . ?
C6 Li1A C26 98.8(13) . . ?
C2 Li1A C5 77.1(8) . . ?
C3 Li1A C5 64.8(10) . . ?
C1 Li1A C5 63.3(7) . . ?
C6 Li1A C5 33.1(4) . . ?
C26 Li1A C5 113.7(10) . . ?
C2 Li1A C4 67.0(9) . . ?
C3 Li1A C4 35.9(7) . . ?
C1 Li1A C4 76.7(8) . . ?
C6 Li1A C4 62.6(8) . . ?
C26 Li1A C4 96.4(10) . . ?
C5 Li1A C4 35.5(6) . . ?
C2 Li1A C28 60.6(8) . . ?
C3 Li1A C28 35.8(7) . . ?
C1 Li1A C28 97.1(9) . . ?
C6 Li1A C28 113.0(12) . . ?
C26 Li1A C28 56.5(7) . . ?
C5 Li1A C28 95.8(16) . . ?
C4 Li1A C28 60.9(12) . . ?
C2 Li1A C27 57.9(6) . . ?
C3 Li1A C27 57.4(7) . . ?
C1 Li1A C27 92.6(10) . . ?
C6 Li1A C27 124.0(11) . . ?
C26 Li1A C27 32.7(4) . . ?
C5 Li1A C27 122.1(14) . . ?
C4 Li1A C27 90.4(13) . . ?
C28 Li1A C27 32.2(4) . . ?
C2 Li1A C23 61.1(12) . . ?
C3 Li1A C23 98.6(12) . . ?
C1 Li1A C23 33.2(8) . . ?
C6 Li1A C23 54.3(11) . . ?
C26 Li1A C23 66.8(13) . . ?
C5 Li1A C23 87.2(12) . . ?
C4 Li1A C23 109.1(11) . . ?
C28 Li1A C23 119.2(12) . . ?
C27 Li1A C23 99.2(14) . . ?
C3 Li1B C28 38.4(8) . . ?
C3 Li1B C4 38.2(8) . . ?
C28 Li1B C4 67.3(13) . . ?
C3 Li1B C31 66.4(14) . . ?
C28 Li1B C31 75.1(18) . . ?
C4 Li1B C31 36.9(9) . . ?
C3 Li1B C5 64.9(15) . . ?
C28 Li1B C5 101.3(19) . . ?
C4 Li1B C5 36.6(8) . . ?
C31 Li1B C5 57.7(11) . . ?
C3 Li1B C29 63.9(14) . . ?
C28 Li1B C29 33.6(9) . . ?
C4 Li1B C29 74.3(17) . . ?
C31 Li1B C29 60.0(18) . . ?
C5 Li1B C29 110(2) . . ?
C3 Li1B C30 74.6(17) . . ?
C28 Li1B C30 61.1(17) . . ?
C4 Li1B C30 61.9(16) . . ?
C31 Li1B C30 32.1(11) . . ?
C5 Li1B C30 89.5(18) . . ?
C29 Li1B C30 33.2(11) . . ?
C3 Li1B C2 36.5(12) . . ?
C28 Li1B C2 59.3(15) . . ?
C4 Li1B C2 64.9(17) . . ?
C31 Li1B C2 100.0(18) . . ?
C5 Li1B C2 71(2) . . ?
C29 Li1B C2 92.4(16) . . ?
C30 Li1B C2 110.7(18) . . ?
C3 Li1B C27 57.9(13) . . ?
C28 Li1B C27 32.8(7) . . ?
C4 Li1B C27 94.8(18) . . ?
C31 Li1B C27 108(2) . . ?
C5 Li1B C27 121(3) . . ?
C29 Li1B C27 56.5(11) . . ?
C30 Li1B C27 89.2(19) . . ?
C2 Li1B C27 54.6(14) . . ?
C3 Li1B C26 56.7(16) . . ?
C28 Li1B C26 54.7(14) . . ?
C4 Li1B C26 93(2) . . ?
C31 Li1B C26 122(2) . . ?
C5 Li1B C26 103(3) . . ?
C29 Li1B C26 85.4(15) . . ?
C30 Li1B C26 115.8(18) . . ?
C2 Li1B C26 32.2(10) . . ?
C27 Li1B C26 31.1(8) . . ?
C3 Li1B C6 71(2) . . ?
C28 Li1B C6 109(3) . . ?
C4 Li1B C6 59.9(16) . . ?
C31 Li1B C6 87.6(16) . . ?
C5 Li1B C6 30.2(9) . . ?
C29 Li1B C6 132(2) . . ?
C30 Li1B C6 119.1(18) . . ?
C2 Li1B C6 57.3(18) . . ?
C27 Li1B C6 112(3) . . ?
C26 Li1B C6 84(3) . . ?
C8 C7 C15 123.7(6) . . ?
C8 C7 Ir1 70.9(4) . . ?
C15 C7 Ir1 113.8(4) . . ?
C8 C7 H1 113.8 . . ?
C15 C7 H1 113.8 . . ?
Ir1 C7 H1 113.8 . . ?
C65 C66 C67 120.1(6) . . ?
C65 C66 C49 119.5(6) . . ?
C67 C66 C49 108.1(5) . . ?
C68 C67 C66 120.3(6) . . ?
C68 C67 C51 118.8(6) . . ?
C66 C67 C51 108.4(6) . . ?
C67 C68 C76 119.6(6) . . ?
C67 C68 C69 121.2(6) . . ?
C76 C68 C69 107.4(6) . . ?
C53 C69 C70 119.6(6) . . ?
C53 C69 C68 119.4(6) . . ?
C70 C69 C68 109.0(6) . . ?
C56 C70 C69 120.5(6) . . ?
C56 C70 C71 119.8(6) . . ?
C69 C70 C71 107.9(6) . . ?
C72 C71 C70 120.3(6) . . ?
C72 C71 C76 119.6(6) . . ?
C70 C71 C76 107.9(6) . . ?
C71 C72 C73 120.1(6) . . ?
C71 C72 C58 119.7(6) . . ?
C73 C72 C58 108.4(5) . . ?
C74 C73 C72 120.3(6) . . ?
C74 C73 C60 119.6(6) . . ?
C72 C73 C60 108.1(6) . . ?
C73 C74 C75 119.9(6) . . ?
C73 C74 C63 120.2(6) . . ?
C75 C74 C63 108.2(6) . . ?
C76 C75 C74 120.4(6) . . ?
C76 C75 C65 119.3(6) . . ?
C74 C75 C65 107.8(6) . . ?
C75 C76 C68 120.6(6) . . ?
C75 C76 C71 119.7(6) . . ?
C68 C76 C71 107.7(6) . . ?
S1A N1A S2A 124.8(9) . . ?
S1B N1B S2B 130.1(9) . . ?
O1A S1A O2A 121.4(10) . . ?
O1A S1A N1A 104.7(10) . . ?
O2A S1A N1A 107.7(10) . . ?
O1A S1A C77A 105.8(11) . . ?
O2A S1A C77A 112.0(11) . . ?
N1A S1A C77A 103.8(11) . . ?
O1B S1B O2B 107.4(13) . . ?
O1B S1B N1B 117.5(9) . . ?
O2B S1B N1B 115.5(8) . . ?
O1B S1B C77B 120.3(13) . . ?
O2B S1B C77B 84.9(12) . . ?
N1B S1B C77B 107.2(6) . . ?
O4A S2A O3A 108.4(10) . . ?
O4A S2A N1A 125.5(11) . . ?
O3A S2A N1A 110.2(9) . . ?
O4A S2A C78A 109.1(9) . . ?
O3A S2A C78A 102.2(10) . . ?
N1A S2A C78A 98.6(10) . . ?
O4B S2B O3B 109.3(9) . . ?
O4B S2B N1B 146.6(13) . . ?
O3B S2B N1B 99.8(6) . . ?
O4B S2B C78B 91.4(14) . . ?
O3B S2B C78B 99.2(13) . . ?
N1B S2B C78B 100.0(5) . . ?
F1A C77A F2A 103.8(15) . . ?
F1A C77A F3A 102.6(15) . . ?
F2A C77A F3A 103.0(14) . . ?
F1A C77A S1A 113.0(13) . . ?
F2A C77A S1A 119.1(14) . . ?
F3A C77A S1A 113.4(13) . . ?
F2B C77B F3B 107.0(19) . . ?
F2B C77B F1B 108.2(18) . . ?
F3B C77B F1B 102(2) . . ?
F2B C77B S1B 120.0(15) . . ?
F3B C77B S1B 114.9(16) . . ?
F1B C77B S1B 103.0(14) . . ?
F6A C78A F4A 109.9(9) . . ?
F6A C78A F5A 107.6(9) . . ?
F4A C78A F5A 107.1(9) . . ?
F6A C78A S2A 107.9(10) . . ?
F4A C78A S2A 112.9(11) . . ?
F5A C78A S2A 111.4(11) . . ?
F4B C78B F5B 112.9(9) . . ?
F4B C78B F6B 108.3(10) . . ?
F5B C78B F6B 108.1(10) . . ?
F4B C78B S2B 113.9(14) . . ?
F5B C78B S2B 115.1(14) . . ?
F6B C78B S2B 97.1(10) . . ?
C7 C8 C17 124.9(7) . . ?
C7 C8 Ir1 70.6(4) . . ?
C17 C8 Ir1 111.9(5) . . ?
C7 C8 H2 113.9 . . ?
C17 C8 H2 113.9 . . ?
Ir1 C8 H2 113.9 . . ?
C10 C9 C16 124.8(6) . . ?
C10 C9 Ir1 72.2(4) . . ?
C16 C9 Ir1 110.1(4) . . ?
C10 C9 H3 114.0 . . ?
C16 C9 H3 114.0 . . ?
Ir1 C9 H3 114.0 . . ?
C9 C10 C18 125.3(6) . . ?
C9 C10 Ir1 70.7(4) . . ?
C18 C10 Ir1 113.4(4) . . ?
C9 C10 H4 113.4 . . ?
C18 C10 H4 113.4 . . ?
Ir1 C10 H4 113.4 . . ?
C12 C11 C19 123.4(6) . . ?
C12 C11 Ir2 71.1(4) . . ?
C19 C11 Ir2 113.9(4) . . ?
C12 C11 H5 113.8 . . ?
C19 C11 H5 113.8 . . ?
Ir2 C11 H5 113.8 . . ?
C11 C12 C21 125.3(7) . . ?
C11 C12 Ir2 70.2(4) . . ?
C21 C12 Ir2 113.0(4) . . ?
C11 C12 H6 113.6 . . ?
C21 C12 H6 113.6 . . ?
Ir2 C12 H6 113.6 . . ?
C14 C13 C20 124.0(6) . . ?
C14 C13 Ir2 72.5(4) . . ?
C20 C13 Ir2 109.8(4) . . ?
C14 C13 H7 114.3 . . ?
C20 C13 H7 114.3 . . ?
Ir2 C13 H7 114.3 . . ?
C13 C14 C22 125.5(6) . . ?
C13 C14 Ir2 70.4(4) . . ?
C22 C14 Ir2 114.0(4) . . ?
C13 C14 H8 113.2 . . ?
C22 C14 H8 113.2 . . ?
Ir2 C14 H8 113.2 . . ?
C7 C15 C16 112.0(5) . . ?
C7 C15 H9 109.2 . . ?
C16 C15 H9 109.2 . . ?
C7 C15 H10 109.2 . . ?
C16 C15 H10 109.2 . . ?
H9 C15 H10 107.9 . . ?
C9 C16 C15 111.9(6) . . ?
C9 C16 H11 109.2 . . ?
C15 C16 H11 109.2 . . ?
C9 C16 H12 109.2 . . ?
C15 C16 H12 109.2 . . ?
H11 C16 H12 107.9 . . ?
C8 C17 C18 112.0(6) . . ?
C8 C17 H13 109.2 . . ?
C18 C17 H13 109.2 . . ?
C8 C17 H14 109.2 . . ?
C18 C17 H14 109.2 . . ?
H13 C17 H14 107.9 . . ?
C10 C18 C17 112.7(6) . . ?
C10 C18 H15 109.0 . . ?
C17 C18 H15 109.0 . . ?
C10 C18 H16 109.0 . . ?
C17 C18 H16 109.0 . . ?
H15 C18 H16 107.8 . . ?
C11 C19 C20 112.7(5) . . ?
C11 C19 H17 109.1 . . ?
C20 C19 H17 109.1 . . ?
C11 C19 H18 109.1 . . ?
C20 C19 H18 109.1 . . ?
H17 C19 H18 107.8 . . ?
C13 C20 C19 112.3(6) . . ?
C13 C20 H19 109.1 . . ?
C19 C20 H19 109.1 . . ?
C13 C20 H20 109.1 . . ?
C19 C20 H20 109.1 . . ?
H19 C20 H20 107.9 . . ?
C12 C21 C22 112.8(6) . . ?
C12 C21 H21 109.0 . . ?
C22 C21 H21 109.0 . . ?
C12 C21 H22 109.0 . . ?
C22 C21 H22 109.0 . . ?
H21 C21 H22 107.8 . . ?
C14 C22 C21 111.9(6) . . ?
C14 C22 H23 109.2 . . ?
C21 C22 H23 109.2 . . ?
C14 C22 H24 109.2 . . ?
C21 C22 H24 109.2 . . ?
H23 C22 H24 107.9 . . ?
C24 C23 C37 119.1(6) . . ?
C24 C23 C1 122.4(6) . . ?
C37 C23 C1 109.8(5) . . ?
C24 C23 Li1A 87.6(8) . . ?
C37 C23 Li1A 91.8(7) . . ?
C1 C23 Li1A 61.6(8) . . ?
C23 C24 C40 120.9(6) . . ?
C23 C24 C25 119.7(6) . . ?
C40 C24 C25 108.0(5) . . ?
C26 C25 C42 120.7(6) . . ?
C26 C25 C24 120.2(5) . . ?
C42 C25 C24 107.6(5) . . ?
C25 C26 C27 118.3(5) . . ?
C25 C26 C2 122.9(5) . . ?
C27 C26 C2 110.2(5) . . ?
C25 C26 Li1A 92.7(13) . . ?
C27 C26 Li1A 81.9(13) . . ?
C2 C26 Li1A 65.6(7) . . ?
C25 C26 Li1B 100.5(12) . . ?
C27 C26 Li1B 71.0(17) . . ?
C2 C26 Li1B 68.1(13) . . ?
C44 C27 C28 120.6(6) . . ?
C44 C27 C26 121.1(6) . . ?
C28 C27 C26 108.6(5) . . ?
C44 C27 Li1B 100.3(15) . . ?
C28 C27 Li1B 59.2(14) . . ?
C26 C27 Li1B 78(2) . . ?
C44 C27 Li1A 103.7(7) . . ?
C28 C27 Li1A 68.5(13) . . ?
C26 C27 Li1A 65.4(12) . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 C3 122.3(5) . . ?
C27 C28 C3 110.0(5) . . ?
C29 C28 Li1B 82(3) . . ?
C27 C28 Li1B 88.0(17) . . ?
C3 C28 Li1B 70.4(18) . . ?
C29 C28 Li1A 95.2(11) . . ?
C27 C28 Li1A 79.2(11) . . ?
C3 C28 Li1A 65.1(7) . . ?
C28 C29 C46 120.8(6) . . ?
C28 C29 C30 120.5(5) . . ?
C46 C29 C30 107.5(5) . . ?
C28 C29 Li1B 64.1(19) . . ?
C46 C29 Li1B 99.9(14) . . ?
C30 C29 Li1B 75.9(16) . . ?
C31 C30 C48 120.7(6) . . ?
C31 C30 C29 120.1(5) . . ?
C48 C30 C29 107.9(5) . . ?
C31 C30 Li1B 67.4(13) . . ?
C48 C30 Li1B 101.0(16) . . ?
C29 C30 Li1B 70.9(12) . . ?
C30 C31 C32 118.9(5) . . ?
C30 C31 C4 122.2(5) . . ?
C32 C31 C4 109.6(5) . . ?
C30 C31 Li1B 80.5(18) . . ?
C32 C31 Li1B 91.9(12) . . ?
C4 C31 Li1B 68(2) . . ?
C50 C32 C33 120.0(6) . . ?
C50 C32 C31 120.8(6) . . ?
C33 C32 C31 108.2(5) . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 C5 120.5(6) . . ?
C32 C33 C5 109.1(5) . . ?
C33 C34 C35 119.5(6) . . ?
C33 C34 C52 119.5(6) . . ?
C35 C34 C52 108.3(5) . . ?
C36 C35 C34 119.2(5) . . ?
C36 C35 C54 119.4(6) . . ?
C34 C35 C54 108.7(5) . . ?
C35 C36 C6 121.3(6) . . ?
C35 C36 C37 119.1(5) . . ?
C6 C36 C37 108.6(5) . . ?
C38 C37 C36 121.2(6) . . ?
C38 C37 C23 120.3(6) . . ?
C36 C37 C23 107.7(5) . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 C55 119.3(6) . . ?
C39 C38 C55 108.6(6) . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 C57 118.9(6) . . ?
C38 C39 C57 108.5(6) . . ?
C39 C40 C24 119.6(6) . . ?
C39 C40 C41 120.6(6) . . ?
C24 C40 C41 108.7(5) . . ?
C59 C41 C40 120.2(6) . . ?
C59 C41 C42 119.1(6) . . ?
C40 C41 C42 107.6(5) . . ?
C43 C42 C25 120.4(6) . . ?
C43 C42 C41 120.2(6) . . ?
C25 C42 C41 108.1(5) . . ?
C42 C43 C44 119.6(6) . . ?
C42 C43 C61 120.2(6) . . ?
C44 C43 C61 107.9(6) . . ?
C27 C44 C45 120.2(6) . . ?
C27 C44 C43 119.8(6) . . ?
C45 C44 C43 108.4(5) . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 C62 119.4(6) . . ?
C44 C45 C62 108.3(6) . . ?
C45 C46 C47 120.4(6) . . ?
C45 C46 C29 119.8(6) . . ?
C47 C46 C29 108.6(6) . . ?
C64 C47 C48 119.8(6) . . ?
C64 C47 C46 119.8(6) . . ?
C48 C47 C46 107.7(5) . . ?
C49 C48 C47 120.3(6) . . ?
C49 C48 C30 120.4(6) . . ?
C47 C48 C30 108.2(5) . . ?
C48 C49 C50 119.4(6) . . ?
C48 C49 C66 120.0(6) . . ?
C50 C49 C66 107.6(6) . . ?
C32 C50 C49 119.7(6) . . ?
C32 C50 C51 119.2(6) . . ?
C49 C50 C51 108.7(6) . . ?
C52 C51 C50 120.9(6) . . ?
C52 C51 C67 120.8(6) . . ?
C50 C51 C67 107.1(6) . . ?
C51 C52 C34 120.0(6) . . ?
C51 C52 C53 120.4(6) . . ?
C34 C52 C53 107.8(6) . . ?
C69 C53 C54 120.0(6) . . ?
C69 C53 C52 119.4(6) . . ?
C54 C53 C52 108.4(6) . . ?
C55 C54 C53 119.9(6) . . ?
C55 C54 C35 120.8(6) . . ?
C53 C54 C35 106.8(6) . . ?
C54 C55 C38 120.1(6) . . ?
C54 C55 C56 120.2(6) . . ?
C38 C55 C56 107.7(6) . . ?
C70 C56 C55 119.7(6) . . ?
C70 C56 C57 120.1(6) . . ?
C55 C56 C57 107.7(6) . . ?
C58 C57 C39 120.5(6) . . ?
C58 C57 C56 119.9(6) . . ?
C39 C57 C56 107.5(6) . . ?
C57 C58 C72 120.2(6) . . ?
C57 C58 C59 120.0(6) . . ?
C72 C58 C59 107.5(6) . . ?
C41 C59 C60 121.4(6) . . ?
C41 C59 C58 119.8(6) . . ?
C60 C59 C58 107.7(6) . . ?
C61 C60 C59 119.3(6) . . ?
C61 C60 C73 120.2(6) . . ?
C59 C60 C73 108.2(6) . . ?
C60 C61 C43 119.8(6) . . ?
C60 C61 C62 120.1(6) . . ?
C43 C61 C62 107.9(5) . . ?
C63 C62 C45 120.3(6) . . ?
C63 C62 C61 119.7(6) . . ?
C45 C62 C61 107.5(5) . . ?
C62 C63 C64 119.7(6) . . ?
C62 C63 C74 120.2(6) . . ?
C64 C63 C74 108.2(6) . . ?
C47 C64 C65 120.2(6) . . ?
C47 C64 C63 120.5(6) . . ?
C65 C64 C63 107.5(6) . . ?
C66 C65 C64 120.1(6) . . ?
C66 C65 C75 120.0(6) . . ?
C64 C65 C75 108.3(6) . . ?
C80B C79B Cl1B 113.3(12) . . ?
C80B C79B Cl2B 108.0(9) . . ?
Cl1B C79B Cl2B 107.5(7) . . ?
C80B C79B H25 109.3 . . ?
Cl1B C79B H25 109.3 . . ?
Cl2B C79B H25 109.3 . . ?
C80A C79A Cl1A 123.8(18) . . ?
C80A C79A Cl2A 106.0(12) . . ?
Cl1A C79A Cl2A 111.2(9) . . ?
C80A C79A H26 104.7 . . ?
Cl1A C79A H26 104.7 . . ?
Cl2A C79A H26 104.7 . . ?
C79B C80B Cl4B 105.1(8) . . ?
C79B C80B Cl3B 111.4(13) . . ?
Cl4B C80B Cl3B 112.2(9) . . ?
C79B C80B H27 109.3 . . ?
Cl4B C80B H27 109.3 . . ?
Cl3B C80B H27 109.3 . . ?
C79A C80A Cl4A 100.3(12) . . ?
C79A C80A Cl3A 95(2) . . ?
Cl4A C80A Cl3A 106.9(13) . . ?
C79A C80A H28 117.2 . . ?
Cl4A C80A H28 117.2 . . ?
Cl3A C80A H28 117.2 . . ?

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
C23 C1 C2 C26 -1.8(8) . . . . ?
C6 C1 C2 C26 122.3(6) . . . . ?
Ir1 C1 C2 C26 -120.7(5) . . . . ?
Li1A C1 C2 C26 68.8(14) . . . . ?
C23 C1 C2 C3 -130.1(6) . . . . ?
C6 C1 C2 C3 -6.0(7) . . . . ?
Ir1 C1 C2 C3 111.1(5) . . . . ?
Li1A C1 C2 C3 -59.5(14) . . . . ?
C23 C1 C2 Ir1 118.9(5) . . . . ?
C6 C1 C2 Ir1 -117.0(5) . . . . ?
Li1A C1 C2 Ir1 -170.5(13) . . . . ?
C23 C1 C2 Li1A -70.6(14) . . . . ?
C6 C1 C2 Li1A 53.5(14) . . . . ?
Ir1 C1 C2 Li1A 170.5(13) . . . . ?
C23 C1 C2 Li1B -78.0(13) . . . . ?
C6 C1 C2 Li1B 46.1(13) . . . . ?
Ir1 C1 C2 Li1B 163.1(12) . . . . ?
C26 C2 C3 C28 0.1(6) . . . . ?
C1 C2 C3 C28 132.9(5) . . . . ?
Ir1 C2 C3 C28 -145.2(4) . . . . ?
Li1A C2 C3 C28 71.4(9) . . . . ?
Li1B C2 C3 C28 68.3(14) . . . . ?
C26 C2 C3 C4 -133.2(5) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
Ir1 C2 C3 C4 81.5(6) . . . . ?
Li1A C2 C3 C4 -61.8(9) . . . . ?
Li1B C2 C3 C4 -65.0(14) . . . . ?
C26 C2 C3 Ir2 145.1(4) . . . . ?
C1 C2 C3 Ir2 -82.0(6) . . . . ?
Ir1 C2 C3 Ir2 -0.2(5) . . . . ?
Li1A C2 C3 Ir2 -143.5(9) . . . . ?
Li1B C2 C3 Ir2 -146.7(14) . . . . ?
C26 C2 C3 Li1B -68.2(14) . . . . ?
C1 C2 C3 Li1B 64.6(14) . . . . ?
Ir1 C2 C3 Li1B 146.5(14) . . . . ?
C26 C2 C3 Li1A -71.4(9) . . . . ?
C1 C2 C3 Li1A 61.5(9) . . . . ?
Ir1 C2 C3 Li1A 143.3(9) . . . . ?
C28 C3 C4 C31 1.8(7) . . . . ?
C2 C3 C4 C31 130.3(6) . . . . ?
Ir2 C3 C4 C31 -118.7(5) . . . . ?
Li1B C3 C4 C31 60(2) . . . . ?
Li1A C3 C4 C31 73.6(13) . . . . ?
C28 C3 C4 C5 -122.1(6) . . . . ?
C2 C3 C4 C5 6.4(7) . . . . ?
Ir2 C3 C4 C5 117.3(5) . . . . ?
Li1B C3 C4 C5 -64(2) . . . . ?
Li1A C3 C4 C5 -50.4(13) . . . . ?
C28 C3 C4 Ir2 120.5(5) . . . . ?
C2 C3 C4 Ir2 -111.0(5) . . . . ?
Li1B C3 C4 Ir2 178(2) . . . . ?
Li1A C3 C4 Ir2 -167.7(13) . . . . ?
C28 C3 C4 Li1B -58(2) . . . . ?
C2 C3 C4 Li1B 71(2) . . . . ?
Ir2 C3 C4 Li1B -178(2) . . . . ?
C28 C3 C4 Li1A -71.8(13) . . . . ?
C2 C3 C4 Li1A 56.8(13) . . . . ?
Ir2 C3 C4 Li1A 167.7(13) . . . . ?
C31 C4 C5 C6 -137.6(6) . . . . ?
C3 C4 C5 C6 -6.4(8) . . . . ?
Ir2 C4 C5 C6 75.5(7) . . . . ?
Li1B C4 C5 C6 -66(2) . . . . ?
Li1A C4 C5 C6 -54.4(11) . . . . ?
C31 C4 C5 C33 10.3(6) . . . . ?
C3 C4 C5 C33 141.5(5) . . . . ?
Ir2 C4 C5 C33 -136.7(4) . . . . ?
Li1B C4 C5 C33 82(2) . . . . ?
Li1A C4 C5 C33 93.4(11) . . . . ?
C31 C4 C5 Li1A -83.2(11) . . . . ?
C3 C4 C5 Li1A 48.0(11) . . . . ?
Ir2 C4 C5 Li1A 129.9(11) . . . . ?
C31 C4 C5 Li1B -72(2) . . . . ?
C3 C4 C5 Li1B 60(2) . . . . ?
Ir2 C4 C5 Li1B 142(2) . . . . ?
C33 C5 C6 C36 1.1(8) . . . . ?
C4 C5 C6 C36 145.6(6) . . . . ?
Li1A C5 C6 C36 90.2(8) . . . . ?
Li1B C5 C6 C36 89.2(14) . . . . ?
C33 C5 C6 C1 -144.7(6) . . . . ?
C4 C5 C6 C1 -0.2(9) . . . . ?
Li1A C5 C6 C1 -55.6(8) . . . . ?
Li1B C5 C6 C1 -56.6(14) . . . . ?
C33 C5 C6 Li1A -89.1(8) . . . . ?
C4 C5 C6 Li1A 55.5(8) . . . . ?
C33 C5 C6 Li1B -88.1(14) . . . . ?
C4 C5 C6 Li1B 56.5(13) . . . . ?
C23 C1 C6 C5 137.8(6) . . . . ?
C2 C1 C6 C5 6.5(8) . . . . ?
Ir1 C1 C6 C5 -75.4(7) . . . . ?
Li1A C1 C6 C5 57.4(14) . . . . ?
C23 C1 C6 C36 -11.1(6) . . . . ?
C2 C1 C6 C36 -142.4(5) . . . . ?
Ir1 C1 C6 C36 135.8(4) . . . . ?
Li1A C1 C6 C36 -91.5(14) . . . . ?
C23 C1 C6 Li1A 80.4(14) . . . . ?
C2 C1 C6 Li1A -50.9(14) . . . . ?
Ir1 C1 C6 Li1A -132.8(14) . . . . ?
C23 C1 C6 Li1B 87.9(12) . . . . ?
C2 C1 C6 Li1B -43.5(12) . . . . ?
Ir1 C1 C6 Li1B -125.3(12) . . . . ?
C65 C66 C67 C68 0.4(9) . . . . ?
C49 C66 C67 C68 142.5(6) . . . . ?
C65 C66 C67 C51 -141.1(6) . . . . ?
C49 C66 C67 C51 1.0(7) . . . . ?
C66 C67 C68 C76 0.4(9) . . . . ?
C51 C67 C68 C76 138.0(6) . . . . ?
C66 C67 C68 C69 -138.0(6) . . . . ?
C51 C67 C68 C69 -0.4(9) . . . . ?
C67 C68 C69 C53 -0.2(9) . . . . ?
C76 C68 C69 C53 -142.9(6) . . . . ?
C67 C68 C69 C70 142.3(6) . . . . ?
C76 C68 C69 C70 -0.5(7) . . . . ?
C53 C69 C70 C56 -0.1(9) . . . . ?
C68 C69 C70 C56 -142.4(6) . . . . ?
C53 C69 C70 C71 142.8(6) . . . . ?
C68 C69 C70 C71 0.4(7) . . . . ?
C56 C70 C71 C72 0.7(9) . . . . ?
C69 C70 C71 C72 -142.5(6) . . . . ?
C56 C70 C71 C76 143.0(6) . . . . ?
C69 C70 C71 C76 -0.2(7) . . . . ?
C70 C71 C72 C73 138.1(6) . . . . ?
C76 C71 C72 C73 0.2(9) . . . . ?
C70 C71 C72 C58 -0.4(9) . . . . ?
C76 C71 C72 C58 -138.3(6) . . . . ?
C71 C72 C73 C74 -0.2(9) . . . . ?
C58 C72 C73 C74 142.5(6) . . . . ?
C71 C72 C73 C60 -142.7(6) . . . . ?
C58 C72 C73 C60 -0.1(7) . . . . ?
C72 C73 C74 C75 0.5(8) . . . . ?
C60 C73 C74 C75 138.8(6) . . . . ?
C72 C73 C74 C63 -138.2(6) . . . . ?
C60 C73 C74 C63 0.1(9) . . . . ?
C73 C74 C75 C76 -0.7(9) . . . . ?
C63 C74 C75 C76 142.3(6) . . . . ?
C73 C74 C75 C65 -142.5(6) . . . . ?
C63 C74 C75 C65 0.6(7) . . . . ?
C74 C75 C76 C68 -137.5(6) . . . . ?
C65 C75 C76 C68 0.0(9) . . . . ?
C74 C75 C76 C71 0.7(9) . . . . ?
C65 C75 C76 C71 138.2(6) . . . . ?
C67 C68 C76 C75 -0.6(9) . . . . ?
C69 C68 C76 C75 142.9(6) . . . . ?
C67 C68 C76 C71 -143.1(6) . . . . ?
C69 C68 C76 C71 0.3(6) . . . . ?
C72 C71 C76 C75 -0.4(9) . . . . ?
C70 C71 C76 C75 -143.0(6) . . . . ?
C72 C71 C76 C68 142.5(6) . . . . ?
C70 C71 C76 C68 -0.1(6) . . . . ?
S2A N1A S1A O1A 155.7(17) . . . . ?
S2A N1A S1A O2A 25(2) . . . . ?
S2A N1A S1A C77A -93.6(19) . . . . ?
S2B N1B S1B O1B -85.7(19) . . . . ?
S2B N1B S1B O2B 145.9(16) . . . . ?
S2B N1B S1B C77B 53.4(17) . . . . ?
S1A N1A S2A O4A 28(3) . . . . ?
S1A N1A S2A O3A 160.3(18) . . . . ?
S1A N1A S2A C78A -93.3(19) . . . . ?
S1B N1B S2B O4B -102(3) . . . . ?
S1B N1B S2B O3B 49.0(19) . . . . ?
S1B N1B S2B C78B 150.3(14) . . . . ?
O1A S1A C77A F1A 174.1(13) . . . . ?
O2A S1A C77A F1A -51.6(16) . . . . ?
N1A S1A C77A F1A 64.2(15) . . . . ?
O1A S1A C77A F2A 51.9(18) . . . . ?
O2A S1A C77A F2A -173.8(16) . . . . ?
N1A S1A C77A F2A -58.0(17) . . . . ?
O1A S1A C77A F3A -69.7(16) . . . . ?
O2A S1A C77A F3A 64.6(17) . . . . ?
N1A S1A C77A F3A -179.5(14) . . . . ?
O1B S1B C77B F2B -167(2) . . . . ?
O2B S1B C77B F2B -60(2) . . . . ?
N1B S1B C77B F2B 55(2) . . . . ?
O1B S1B C77B F3B 63(2) . . . . ?
O2B S1B C77B F3B 170.5(17) . . . . ?
N1B S1B C77B F3B -74.4(17) . . . . ?
O1B S1B C77B F1B -47(2) . . . . ?
O2B S1B C77B F1B 60.4(18) . . . . ?
N1B S1B C77B F1B 175.5(16) . . . . ?
O4A S2A C78A F6A 49.2(13) . . . . ?
O3A S2A C78A F6A -65.5(11) . . . . ?
N1A S2A C78A F6A -178.4(9) . . . . ?
O4A S2A C78A F4A -72.5(13) . . . . ?
O3A S2A C78A F4A 172.9(10) . . . . ?
N1A S2A C78A F4A 59.9(11) . . . . ?
O4A S2A C78A F5A 167.0(11) . . . . ?
O3A S2A C78A F5A 52.4(11) . . . . ?
N1A S2A C78A F5A -60.6(10) . . . . ?
O4B S2B C78B F4B 88.0(13) . . . . ?
O3B S2B C78B F4B -21.8(12) . . . . ?
N1B S2B C78B F4B -123.6(12) . . . . ?
O4B S2B C78B F5B -44.6(14) . . . . ?
O3B S2B C78B F5B -154.4(12) . . . . ?
N1B S2B C78B F5B 103.8(13) . . . . ?
O4B S2B C78B F6B -158.4(12) . . . . ?
O3B S2B C78B F6B 91.8(11) . . . . ?
N1B S2B C78B F6B -9.9(12) . . . . ?
C15 C7 C8 C17 2.7(10) . . . . ?
Ir1 C7 C8 C17 -103.7(6) . . . . ?
C15 C7 C8 Ir1 106.4(6) . . . . ?
C16 C9 C10 C18 3.0(11) . . . . ?
Ir1 C9 C10 C18 105.5(6) . . . . ?
C16 C9 C10 Ir1 -102.5(7) . . . . ?
C19 C11 C12 C21 -2.1(10) . . . . ?
Ir2 C11 C12 C21 104.6(6) . . . . ?
C19 C11 C12 Ir2 -106.7(6) . . . . ?
C20 C13 C14 C22 -3.6(10) . . . . ?
Ir2 C13 C14 C22 -106.0(6) . . . . ?
C20 C13 C14 Ir2 102.4(6) . . . . ?
C8 C7 C15 C16 -95.3(8) . . . . ?
Ir1 C7 C15 C16 -13.1(7) . . . . ?
C10 C9 C16 C15 44.0(9) . . . . ?
Ir1 C9 C16 C15 -37.8(7) . . . . ?
C7 C15 C16 C9 33.5(8) . . . . ?
C7 C8 C17 C18 44.9(9) . . . . ?
Ir1 C8 C17 C18 -36.1(7) . . . . ?
C9 C10 C18 C17 -95.3(8) . . . . ?
Ir1 C10 C18 C17 -13.1(7) . . . . ?
C8 C17 C18 C10 31.9(8) . . . . ?
C12 C11 C19 C20 93.7(8) . . . . ?
Ir2 C11 C19 C20 11.3(7) . . . . ?
C14 C13 C20 C19 -45.7(9) . . . . ?
Ir2 C13 C20 C19 36.1(7) . . . . ?
C11 C19 C20 C13 -31.4(8) . . . . ?
C11 C12 C21 C22 -46.3(9) . . . . ?
Ir2 C12 C21 C22 35.0(7) . . . . ?
C13 C14 C22 C21 94.6(8) . . . . ?
Ir2 C14 C22 C21 12.3(7) . . . . ?
C12 C21 C22 C14 -30.5(8) . . . . ?
C2 C1 C23 C24 -6.0(8) . . . . ?
C6 C1 C23 C24 -136.6(6) . . . . ?
Ir1 C1 C23 C24 77.4(7) . . . . ?
Li1A C1 C23 C24 -66.4(9) . . . . ?
C2 C1 C23 C37 141.3(5) . . . . ?
C6 C1 C23 C37 10.7(6) . . . . ?
Ir1 C1 C23 C37 -135.3(5) . . . . ?
Li1A C1 C23 C37 80.9(8) . . . . ?
C2 C1 C23 Li1A 60.4(8) . . . . ?
C6 C1 C23 Li1A -70.2(8) . . . . ?
Ir1 C1 C23 Li1A 143.7(8) . . . . ?
C37 C23 C24 C40 1.7(9) . . . . ?
C1 C23 C24 C40 146.1(6) . . . . ?
Li1A C23 C24 C40 92.4(8) . . . . ?
C37 C23 C24 C25 -137.3(6) . . . . ?
C1 C23 C24 C25 7.1(9) . . . . ?
Li1A C23 C24 C25 -46.6(8) . . . . ?
C23 C24 C25 C26 -0.1(9) . . . . ?
C40 C24 C25 C26 -143.8(6) . . . . ?
C23 C24 C25 C42 143.6(6) . . . . ?
C40 C24 C25 C42 -0.1(7) . . . . ?
C42 C25 C26 C27 -2.4(8) . . . . ?
C24 C25 C26 C27 136.6(6) . . . . ?
C42 C25 C26 C2 -147.1(6) . . . . ?
C24 C25 C26 C2 -8.1(9) . . . . ?
C42 C25 C26 Li1A -84.7(10) . . . . ?
C24 C25 C26 Li1A 54.3(10) . . . . ?
C42 C25 C26 Li1B -76.4(17) . . . . ?
C24 C25 C26 Li1B 62.6(17) . . . . ?
C1 C2 C26 C25 8.8(8) . . . . ?
C3 C2 C26 C25 143.8(5) . . . . ?
Ir1 C2 C26 C25 -74.5(7) . . . . ?
Li1A C2 C26 C25 76.5(16) . . . . ?
Li1B C2 C26 C25 88.6(17) . . . . ?
C1 C2 C26 C27 -138.4(5) . . . . ?
C3 C2 C26 C27 -3.4(6) . . . . ?
Ir1 C2 C26 C27 138.3(4) . . . . ?
Li1A C2 C26 C27 -70.7(16) . . . . ?
Li1B C2 C26 C27 -58.6(16) . . . . ?
C1 C2 C26 Li1A -67.7(16) . . . . ?
C3 C2 C26 Li1A 67.3(16) . . . . ?
Ir1 C2 C26 Li1A -151.0(16) . . . . ?
C1 C2 C26 Li1B -79.8(16) . . . . ?
C3 C2 C26 Li1B 55.2(16) . . . . ?
Ir1 C2 C26 Li1B -163.1(17) . . . . ?
C25 C26 C27 C44 2.9(8) . . . . ?
C2 C26 C27 C44 151.7(5) . . . . ?
Li1A C26 C27 C44 91.6(11) . . . . ?
Li1B C26 C27 C44 94.8(12) . . . . ?
C25 C26 C27 C28 -143.3(5) . . . . ?
C2 C26 C27 C28 5.6(6) . . . . ?
Li1A C26 C27 C28 -54.6(10) . . . . ?
Li1B C26 C27 C28 -51.4(11) . . . . ?
C25 C26 C27 Li1B -92.0(12) . . . . ?
C2 C26 C27 Li1B 56.9(11) . . . . ?
C25 C26 C27 Li1A -88.7(11) . . . . ?
C2 C26 C27 Li1A 60.2(10) . . . . ?
C44 C27 C28 C29 -3.5(9) . . . . ?
C26 C27 C28 C29 142.8(5) . . . . ?
Li1B C27 C28 C29 80(2) . . . . ?
Li1A C27 C28 C29 90.0(10) . . . . ?
C44 C27 C28 C3 -151.9(5) . . . . ?
C26 C27 C28 C3 -5.5(6) . . . . ?
Li1B C27 C28 C3 -68(2) . . . . ?
Li1A C27 C28 C3 -58.3(9) . . . . ?
C44 C27 C28 Li1B -84(2) . . . . ?
C26 C27 C28 Li1B 63(2) . . . . ?
C44 C27 C28 Li1A -93.6(10) . . . . ?
C26 C27 C28 Li1A 52.8(9) . . . . ?
C4 C3 C28 C29 -8.4(8) . . . . ?
C2 C3 C28 C29 -143.7(5) . . . . ?
Ir2 C3 C28 C29 74.8(7) . . . . ?
Li1B C3 C28 C29 -67(2) . . . . ?
Li1A C3 C28 C29 -79.9(14) . . . . ?
C4 C3 C28 C27 138.6(5) . . . . ?
C2 C3 C28 C27 3.3(6) . . . . ?
Ir2 C3 C28 C27 -138.2(4) . . . . ?
Li1B C3 C28 C27 80(2) . . . . ?
Li1A C3 C28 C27 67.1(14) . . . . ?
C4 C3 C28 Li1B 58(2) . . . . ?
C2 C3 C28 Li1B -77(2) . . . . ?
Ir2 C3 C28 Li1B 142(2) . . . . ?
C4 C3 C28 Li1A 71.5(14) . . . . ?
C2 C3 C28 Li1A -63.9(14) . . . . ?
Ir2 C3 C28 Li1A 154.7(14) . . . . ?
C27 C28 C29 C46 2.8(9) . . . . ?
C3 C28 C29 C46 147.1(6) . . . . ?
Li1B C28 C29 C46 86.2(13) . . . . ?
Li1A C28 C29 C46 83.4(10) . . . . ?
C27 C28 C29 C30 -136.4(6) . . . . ?
C3 C28 C29 C30 7.8(9) . . . . ?
Li1B C28 C29 C30 -53.1(13) . . . . ?
Li1A C28 C29 C30 -55.9(10) . . . . ?
C27 C28 C29 Li1B -83.4(13) . . . . ?
C3 C28 C29 Li1B 60.9(13) . . . . ?
C28 C29 C30 C31 -0.1(9) . . . . ?
C46 C29 C30 C31 -144.1(6) . . . . ?
Li1B C29 C30 C31 -48.0(17) . . . . ?
C28 C29 C30 C48 143.7(6) . . . . ?
C46 C29 C30 C48 -0.3(7) . . . . ?
Li1B C29 C30 C48 95.8(16) . . . . ?
C28 C29 C30 Li1B 47.9(16) . . . . ?
C46 C29 C30 Li1B -96.1(16) . . . . ?
C48 C30 C31 C32 -2.7(9) . . . . ?
C29 C30 C31 C32 136.5(6) . . . . ?
Li1B C30 C31 C32 87.0(16) . . . . ?
C48 C30 C31 C4 -145.7(6) . . . . ?
C29 C30 C31 C4 -6.6(9) . . . . ?
Li1B C30 C31 C4 -56.1(16) . . . . ?
C48 C30 C31 Li1B -89.7(16) . . . . ?
C29 C30 C31 Li1B 49.5(16) . . . . ?
C3 C4 C31 C30 5.5(8) . . . . ?
C5 C4 C31 C30 135.7(6) . . . . ?
Ir2 C4 C31 C30 -78.0(7) . . . . ?
Li1B C4 C31 C30 62.1(14) . . . . ?
Li1A C4 C31 C30 66.3(9) . . . . ?
C3 C4 C31 C32 -140.5(5) . . . . ?
C5 C4 C31 C32 -10.4(6) . . . . ?
Ir2 C4 C31 C32 136.0(5) . . . . ?
Li1B C4 C31 C32 -83.9(14) . . . . ?
Li1A C4 C31 C32 -79.7(9) . . . . ?
C3 C4 C31 Li1B -56.6(14) . . . . ?
C5 C4 C31 Li1B 73.5(14) . . . . ?
Ir2 C4 C31 Li1B -140.1(14) . . . . ?
C30 C31 C32 C50 3.3(9) . . . . ?
C4 C31 C32 C50 150.6(6) . . . . ?
Li1B C31 C32 C50 84(2) . . . . ?
C30 C31 C32 C33 -140.5(6) . . . . ?
C4 C31 C32 C33 6.8(6) . . . . ?
Li1B C31 C32 C33 -60(2) . . . . ?
C50 C32 C33 C34 1.3(9) . . . . ?
C31 C32 C33 C34 145.6(6) . . . . ?
C50 C32 C33 C5 -144.2(6) . . . . ?
C31 C32 C33 C5 0.0(7) . . . . ?
C6 C5 C33 C34 -2.8(9) . . . . ?
C4 C5 C33 C34 -152.1(5) . . . . ?
Li1A C5 C33 C34 -76.3(15) . . . . ?
Li1B C5 C33 C34 -87.9(18) . . . . ?
C6 C5 C33 C32 142.6(6) . . . . ?
C4 C5 C33 C32 -6.7(7) . . . . ?
Li1A C5 C33 C32 69.2(14) . . . . ?
Li1B C5 C33 C32 57.5(17) . . . . ?
C32 C33 C34 C35 -139.4(6) . . . . ?
C5 C33 C34 C35 2.2(9) . . . . ?
C32 C33 C34 C52 -2.0(9) . . . . ?
C5 C33 C34 C52 139.6(6) . . . . ?
C33 C34 C35 C36 0.0(9) . . . . ?
C52 C34 C35 C36 -141.6(6) . . . . ?
C33 C34 C35 C54 141.6(6) . . . . ?
C52 C34 C35 C54 -0.1(7) . . . . ?
C34 C35 C36 C6 -1.7(9) . . . . ?
C54 C35 C36 C6 -139.2(6) . . . . ?
C34 C35 C36 C37 138.2(6) . . . . ?
C54 C35 C36 C37 0.8(9) . . . . ?
C5 C6 C36 C35 1.1(9) . . . . ?
C1 C6 C36 C35 151.2(5) . . . . ?
Li1A C6 C36 C35 78.4(14) . . . . ?
Li1B C6 C36 C35 68.2(17) . . . . ?
C5 C6 C36 C37 -142.5(6) . . . . ?
C1 C6 C36 C37 7.6(6) . . . . ?
Li1A C6 C36 C37 -65.2(13) . . . . ?
Li1B C6 C36 C37 -75.4(17) . . . . ?
C35 C36 C37 C38 -0.9(9) . . . . ?
C6 C36 C37 C38 143.7(6) . . . . ?
C35 C36 C37 C23 -145.2(6) . . . . ?
C6 C36 C37 C23 -0.6(7) . . . . ?
C24 C23 C37 C38 -2.8(9) . . . . ?
C1 C23 C37 C38 -151.3(6) . . . . ?
Li1A C23 C37 C38 -91.0(9) . . . . ?
C24 C23 C37 C36 141.9(6) . . . . ?
C1 C23 C37 C36 -6.6(7) . . . . ?
Li1A C23 C37 C36 53.7(9) . . . . ?
C36 C37 C38 C39 -138.1(6) . . . . ?
C23 C37 C38 C39 1.8(9) . . . . ?
C36 C37 C38 C55 0.2(9) . . . . ?
C23 C37 C38 C55 140.2(6) . . . . ?
C37 C38 C39 C40 0.4(9) . . . . ?
C55 C38 C39 C40 -141.9(6) . . . . ?
C37 C38 C39 C57 141.8(6) . . . . ?
C55 C38 C39 C57 -0.5(7) . . . . ?
C38 C39 C40 C24 -1.5(9) . . . . ?
C57 C39 C40 C24 -139.0(6) . . . . ?
C38 C39 C40 C41 138.4(6) . . . . ?
C57 C39 C40 C41 0.9(9) . . . . ?
C23 C24 C40 C39 0.4(9) . . . . ?
C25 C24 C40 C39 143.6(6) . . . . ?
C23 C24 C40 C41 -143.7(6) . . . . ?
C25 C24 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 C59 -2.0(9) . . . . ?
C24 C40 C41 C59 141.7(6) . . . . ?
C39 C40 C41 C42 -142.8(6) . . . . ?
C24 C40 C41 C42 1.0(7) . . . . ?
C26 C25 C42 C43 0.6(9) . . . . ?
C24 C25 C42 C43 -142.9(6) . . . . ?
C26 C25 C42 C41 144.2(6) . . . . ?
C24 C25 C42 C41 0.7(7) . . . . ?
C59 C41 C42 C43 1.3(9) . . . . ?
C40 C41 C42 C43 142.7(6) . . . . ?
C59 C41 C42 C25 -142.3(6) . . . . ?
C40 C41 C42 C25 -1.0(7) . . . . ?
C25 C42 C43 C44 0.9(9) . . . . ?
C41 C42 C43 C44 -138.4(6) . . . . ?
C25 C42 C43 C61 138.4(6) . . . . ?
C41 C42 C43 C61 -0.8(9) . . . . ?
C28 C27 C44 C45 1.7(9) . . . . ?
C26 C27 C44 C45 -140.5(6) . . . . ?
Li1B C27 C44 C45 -58(2) . . . . ?
Li1A C27 C44 C45 -71.2(15) . . . . ?
C28 C27 C44 C43 140.8(6) . . . . ?
C26 C27 C44 C43 -1.4(9) . . . . ?
Li1B C27 C44 C43 81(2) . . . . ?
Li1A C27 C44 C43 67.8(15) . . . . ?
C42 C43 C44 C27 -0.4(9) . . . . ?
C61 C43 C44 C27 -142.7(6) . . . . ?
C42 C43 C44 C45 142.9(6) . . . . ?
C61 C43 C44 C45 0.7(7) . . . . ?
C27 C44 C45 C46 0.9(9) . . . . ?
C43 C44 C45 C46 -142.3(6) . . . . ?
C27 C44 C45 C62 142.4(6) . . . . ?
C43 C44 C45 C62 -0.7(7) . . . . ?
C44 C45 C46 C47 138.0(6) . . . . ?
C62 C45 C46 C47 0.7(9) . . . . ?
C44 C45 C46 C29 -1.6(9) . . . . ?
C62 C45 C46 C29 -139.0(6) . . . . ?
C28 C29 C46 C45 -0.2(9) . . . . ?
C30 C29 C46 C45 143.6(6) . . . . ?
Li1B C29 C46 C45 65.4(19) . . . . ?
C28 C29 C46 C47 -144.1(6) . . . . ?
C30 C29 C46 C47 -0.3(7) . . . . ?
Li1B C29 C46 C47 -78.5(19) . . . . ?
C45 C46 C47 C64 -1.3(9) . . . . ?
C29 C46 C47 C64 142.4(6) . . . . ?
C45 C46 C47 C48 -142.9(6) . . . . ?
C29 C46 C47 C48 0.8(7) . . . . ?
C64 C47 C48 C49 1.4(9) . . . . ?
C46 C47 C48 C49 143.0(6) . . . . ?
C64 C47 C48 C30 -142.6(6) . . . . ?
C46 C47 C48 C30 -0.9(7) . . . . ?
C31 C30 C48 C49 0.3(9) . . . . ?
C29 C30 C48 C49 -143.2(6) . . . . ?
Li1B C30 C48 C49 -69.9(13) . . . . ?
C31 C30 C48 C47 144.3(6) . . . . ?
C29 C30 C48 C47 0.8(7) . . . . ?
Li1B C30 C48 C47 74.1(12) . . . . ?
C47 C48 C49 C50 -138.2(6) . . . . ?
C30 C48 C49 C50 1.5(9) . . . . ?
C47 C48 C49 C66 -1.5(9) . . . . ?
C30 C48 C49 C66 138.2(6) . . . . ?
C65 C66 C49 C48 0.7(9) . . . . ?
C67 C66 C49 C48 -141.6(6) . . . . ?
C65 C66 C49 C50 141.9(6) . . . . ?
C67 C66 C49 C50 -0.4(7) . . . . ?
C33 C32 C50 C49 138.2(6) . . . . ?
C31 C32 C50 C49 -1.6(9) . . . . ?
C33 C32 C50 C51 0.1(9) . . . . ?
C31 C32 C50 C51 -139.6(6) . . . . ?
C48 C49 C50 C32 -0.8(9) . . . . ?
C66 C49 C50 C32 -142.3(6) . . . . ?
C48 C49 C50 C51 141.1(6) . . . . ?
C66 C49 C50 C51 -0.3(7) . . . . ?
C32 C50 C51 C52 -0.9(9) . . . . ?
C49 C50 C51 C52 -143.1(6) . . . . ?
C32 C50 C51 C67 143.1(6) . . . . ?
C49 C50 C51 C67 0.9(7) . . . . ?
C68 C67 C51 C52 0.7(9) . . . . ?
C66 C67 C51 C52 142.9(6) . . . . ?
C68 C67 C51 C50 -143.4(6) . . . . ?
C66 C67 C51 C50 -1.2(7) . . . . ?
C50 C51 C52 C34 0.2(9) . . . . ?
C67 C51 C52 C34 -138.9(6) . . . . ?
C50 C51 C52 C53 138.7(6) . . . . ?
C67 C51 C52 C53 -0.5(9) . . . . ?
C33 C34 C52 C51 1.2(9) . . . . ?
C35 C34 C52 C51 142.9(6) . . . . ?
C33 C34 C52 C53 -141.8(6) . . . . ?
C35 C34 C52 C53 -0.2(7) . . . . ?
C70 C69 C53 C54 0.1(9) . . . . ?
C68 C69 C53 C54 138.6(6) . . . . ?
C70 C69 C53 C52 -138.1(6) . . . . ?
C68 C69 C53 C52 0.4(9) . . . . ?
C51 C52 C53 C69 -0.1(9) . . . . ?
C34 C52 C53 C69 142.8(6) . . . . ?
C51 C52 C53 C54 -142.6(6) . . . . ?
C34 C52 C53 C54 0.3(7) . . . . ?
C69 C53 C54 C55 -0.4(9) . . . . ?
C52 C53 C54 C55 141.9(6) . . . . ?
C69 C53 C54 C35 -142.6(6) . . . . ?
C52 C53 C54 C35 -0.3(7) . . . . ?
C36 C35 C54 C55 -0.1(9) . . . . ?
C34 C35 C54 C55 -141.5(6) . . . . ?
C36 C35 C54 C53 141.7(6) . . . . ?
C34 C35 C54 C53 0.2(7) . . . . ?
C53 C54 C55 C38 -137.5(6) . . . . ?
C35 C54 C55 C38 -0.6(9) . . . . ?
C53 C54 C55 C56 0.7(9) . . . . ?
C35 C54 C55 C56 137.6(6) . . . . ?
C37 C38 C55 C54 0.5(9) . . . . ?
C39 C38 C55 C54 143.2(6) . . . . ?
C37 C38 C55 C56 -142.3(6) . . . . ?
C39 C38 C55 C56 0.3(7) . . . . ?
C69 C70 C56 C55 0.4(9) . . . . ?
C71 C70 C56 C55 -138.1(6) . . . . ?
C69 C70 C56 C57 137.8(6) . . . . ?
C71 C70 C56 C57 -0.7(9) . . . . ?
C54 C55 C56 C70 -0.8(9) . . . . ?
C38 C55 C56 C70 142.0(6) . . . . ?
C54 C55 C56 C57 -142.8(6) . . . . ?
C38 C55 C56 C57 0.0(7) . . . . ?
C40 C39 C57 C58 0.0(9) . . . . ?
C38 C39 C57 C58 -141.9(6) . . . . ?
C40 C39 C57 C56 142.4(6) . . . . ?
C38 C39 C57 C56 0.5(7) . . . . ?
C70 C56 C57 C58 0.4(9) . . . . ?
C55 C56 C57 C58 142.3(6) . . . . ?
C70 C56 C57 C39 -142.2(6) . . . . ?
C55 C56 C57 C39 -0.3(7) . . . . ?
C39 C57 C58 C72 137.7(6) . . . . ?
C56 C57 C58 C72 -0.1(9) . . . . ?
C39 C57 C58 C59 0.2(9) . . . . ?
C56 C57 C58 C59 -137.7(6) . . . . ?
C71 C72 C58 C57 0.1(9) . . . . ?
C73 C72 C58 C57 -142.7(6) . . . . ?
C71 C72 C58 C59 142.3(6) . . . . ?
C73 C72 C58 C59 -0.6(7) . . . . ?
C40 C41 C59 C60 -137.5(6) . . . . ?
C42 C41 C59 C60 -1.0(9) . . . . ?
C40 C41 C59 C58 2.1(9) . . . . ?
C42 C41 C59 C58 138.5(6) . . . . ?
C57 C58 C59 C41 -1.2(9) . . . . ?
C72 C58 C59 C41 -143.5(6) . . . . ?
C57 C58 C59 C60 143.2(6) . . . . ?
C72 C58 C59 C60 1.0(7) . . . . ?
C41 C59 C60 C61 0.2(9) . . . . ?
C58 C59 C60 C61 -143.5(6) . . . . ?
C41 C59 C60 C73 142.7(6) . . . . ?
C58 C59 C60 C73 -1.0(7) . . . . ?
C74 C73 C60 C61 -0.1(9) . . . . ?
C72 C73 C60 C61 142.8(6) . . . . ?
C74 C73 C60 C59 -142.1(6) . . . . ?
C72 C73 C60 C59 0.7(7) . . . . ?
C59 C60 C61 C43 0.3(9) . . . . ?
C73 C60 C61 C43 -137.6(6) . . . . ?
C59 C60 C61 C62 138.0(6) . . . . ?
C73 C60 C61 C62 0.1(9) . . . . ?
C42 C43 C61 C60 0.0(9) . . . . ?
C44 C43 C61 C60 141.9(6) . . . . ?
C42 C43 C61 C62 -142.3(6) . . . . ?
C44 C43 C61 C62 -0.4(7) . . . . ?
C46 C45 C62 C63 0.3(9) . . . . ?
C44 C45 C62 C63 -141.3(6) . . . . ?
C46 C45 C62 C61 142.2(6) . . . . ?
C44 C45 C62 C61 0.5(7) . . . . ?
C60 C61 C62 C63 -0.2(8) . . . . ?
C43 C61 C62 C63 142.0(6) . . . . ?
C60 C61 C62 C45 -142.3(6) . . . . ?
C43 C61 C62 C45 -0.1(7) . . . . ?
C45 C62 C63 C64 -0.8(9) . . . . ?
C61 C62 C63 C64 -138.0(6) . . . . ?
C45 C62 C63 C74 137.5(6) . . . . ?
C61 C62 C63 C74 0.3(9) . . . . ?
C73 C74 C63 C62 -0.3(9) . . . . ?
C75 C74 C63 C62 -143.2(6) . . . . ?
C73 C74 C63 C64 142.3(6) . . . . ?
C75 C74 C63 C64 -0.6(7) . . . . ?
C48 C47 C64 C65 -0.5(9) . . . . ?
C46 C47 C64 C65 -137.5(6) . . . . ?
C48 C47 C64 C63 137.9(6) . . . . ?
C46 C47 C64 C63 0.8(9) . . . . ?
C62 C63 C64 C47 0.2(9) . . . . ?
C74 C63 C64 C47 -142.6(6) . . . . ?
C62 C63 C64 C65 143.2(6) . . . . ?
C74 C63 C64 C65 0.4(7) . . . . ?
C67 C66 C65 C64 138.0(6) . . . . ?
C49 C66 C65 C64 0.2(9) . . . . ?
C67 C66 C65 C75 -1.0(9) . . . . ?
C49 C66 C65 C75 -138.8(6) . . . . ?
C47 C64 C65 C66 -0.2(9) . . . . ?
C63 C64 C65 C66 -143.3(6) . . . . ?
C47 C64 C65 C75 143.0(6) . . . . ?
C63 C64 C65 C75 -0.1(7) . . . . ?
C76 C75 C65 C66 0.7(9) . . . . ?
C74 C75 C65 C66 143.0(6) . . . . ?
C76 C75 C65 C64 -142.5(6) . . . . ?
C74 C75 C65 C64 -0.3(7) . . . . ?
Cl1B C79B C80B Cl4B 68.7(13) . . . . ?
Cl2B C79B C80B Cl4B -172.3(8) . . . . ?
Cl1B C79B C80B Cl3B -53.1(12) . . . . ?
Cl2B C79B C80B Cl3B 65.9(13) . . . . ?
Cl1A C79A C80A Cl4A 54(2) . . . . ?
Cl2A C79A C80A Cl4A -175.9(12) . . . . ?
Cl1A C79A C80A Cl3A -54.2(18) . . . . ?
Cl2A C79A C80A Cl3A 76.0(16) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,1,2,2-tetrachloroethane/diethyl ether'
####################################################################### 
# 
# 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_IrI_complex_3
_database_code_depnum_ccdc_archive 'CCDC 2389982'
loop_
_audit_author_name
_audit_author_address
'Takashi Komuro'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-10-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;

_audit_creation_date             2024-10-04
_audit_creation_method           
;
Olex2 1.5-ac7-002
(compiled 2024.05.10 svn.r6303ca7c for Rigaku Oxford Diffraction, GUI svn.r6967)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H24 I2 Ir2 Li, C2 F6 N O4 S2, C2 H2 Cl4'
_chemical_formula_sum            'C80 H26 Cl4 F6 I2 Ir2 Li N O4 S2'
_chemical_formula_weight         2030.08
_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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

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

_cell_length_a                   13.6521(3)
_cell_length_b                   14.7289(3)
_cell_length_c                   16.0559(3)
_cell_angle_alpha                115.704(2)
_cell_angle_beta                 97.1726(18)
_cell_angle_gamma                93.7882(18)
_cell_volume                     2860.07(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18403
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.2810
_cell_measurement_theta_min      2.0670
_shelx_estimated_absorpt_T_max   0.751
_shelx_estimated_absorpt_T_min   0.463
_exptl_absorpt_coefficient_mu    6.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.137a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0407
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38933
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.123
_diffrn_reflns_theta_max         25.123
_diffrn_reflns_theta_min         2.158
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8590
_reflns_number_total             10156
_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       
;
'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
;
_computing_data_collection       
;
'CrysAlisPro 1.171.42.67a (Rigaku Oxford Diffraction, 2022)'
;
_computing_data_reduction        
;
'CrysAlisPro 1.171.43.137a (Rigaku OD, 2024)'
;
_computing_molecular_graphics    'Olex2 1.5-ac7-002 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac7-002 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.445
_refine_diff_density_min         -3.933
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         10156
_refine_ls_number_restraints     161
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0432
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0676P)²+29.4811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1209
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 S1A-N1A = S2A-N1A
 1.56 with sigma of 0.01
 S1B-N1B = S2B-N1B
 1.56 with sigma of 0.01
 C77A-F1A = C77A-F2A = C77A-F3A
 1.32 with sigma of 0.01
 C78A-F4A = C78A-F5A = C78A-F6A
 1.32 with sigma of 0.01
 C77B-F1B = C77B-F2B = C77B-F3B
 1.32 with sigma of 0.01
 C78B-F4B = C78B-F5B = C78B-F6B
 1.32 with sigma of 0.01
 S1A-C77A = S2A-C78A
 1.83 with sigma of 0.01
 S1A-O1A = S1A-O2A = S2A-O3A = S2A-O4A
 1.43 with sigma of 0.01
 S1B-C77B = S2B-C78B
 1.83 with sigma of 0.01
 S1B-O1B = S1B-O2B = S2B-O3B = S2B-O4B
 1.43 with sigma of 0.01
 S1A-S2A = S1B-S2B
 2.8 with sigma of 0.01
 O2B-N1B = O4B-N1B
 2.44 with sigma of 0.01
 F1B-F2B = F1B-F3B = F2B-F3B
 2.14 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Li1A \\sim Li1B: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 1.7A
S1B \\sim S2B: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
Cl1A \\sim Cl2A \\sim Cl3A \\sim Cl4A: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Cl1B \\sim Cl2B \\sim Cl3B \\sim Cl4B: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 1.7A
Cl1A \\sim C79A \\sim Cl2A \\sim H79A \\sim C80A \\sim Cl3A \\sim Cl4A \\sim
H80A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
Uanis(Li1A) \\sim Ueq, Uanis(Li1B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C77B) \\sim Ueq, Uanis(C78B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(S1B) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C79B) \\sim Ueq, Uanis(C80B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(C77A) = Uanis(C78A)
Uanis(C77B) = Uanis(C78B)
Uanis(N1A) = Uanis(N1B)
Uanis(O1A) = Uanis(O2A) = Uanis(O3A) = Uanis(O4A) = Uanis(O1B) = Uanis(O2B) =
Uanis(O3B) = Uanis(O4B)
Uanis(F1B) = Uanis(F2B) = Uanis(F3B) = Uanis(F4B) = Uanis(F5B) = Uanis(F6B)
Uanis(C79B) = Uanis(C80B)
4. Rigid body (RIGU) restrains
 S1B, S2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1A, Cl2A, Cl3A, Cl4A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl1B, Cl2B, Cl3B, Cl4B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73, C72, C71, C76, C75, C74
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(Li1B)=1-FVAR(1)
 Sof(Li1A)=FVAR(1)
 Sof(N1B)=Sof(S1B)=Sof(S2B)=Sof(O1B)=Sof(O2B)=Sof(O3B)=Sof(O4B)=Sof(C77B)=
 Sof(C78B)=Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(Cl1A)=
 Sof(Cl2A)=Sof(Cl3A)=Sof(Cl4A)=Sof(C79A)=Sof(H79A)=Sof(C80A)=Sof(H80A)=1-FVAR(2)
 Sof(N1A)=Sof(S1A)=Sof(S2A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(O4A)=Sof(C77A)=
 Sof(C78A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(Cl1B)=
 Sof(Cl2B)=Sof(Cl3B)=Sof(Cl4B)=Sof(C79B)=Sof(H79B)=Sof(C80B)=Sof(H80B)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14),
 C79A(H79A), C79B(H79B), C80A(H80A), C80B(H80B)
6.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B)
;
_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 0.37902(2) 0.29509(2) 0.15882(2) 0.01619(10) Uani 1 1 d . . . . .
Ir2 Ir 0.42672(2) 0.56457(2) 0.32348(2) 0.01719(10) Uani 1 1 d . . . . .
I1 I 0.38021(5) 0.39714(5) 0.34422(5) 0.03504(17) Uani 1 1 d . . . . .
I2 I 0.28480(4) 0.45696(4) 0.16329(4) 0.01983(13) Uani 1 1 d . . . . .
C1 C 0.5412(6) 0.3083(6) 0.1922(6) 0.0190(18) Uani 1 1 d . . . . .
C2 C 0.5127(6) 0.3865(6) 0.1609(6) 0.0161(17) Uani 1 1 d . . . . .
C3 C 0.5325(6) 0.5001(6) 0.2300(5) 0.0153(16) Uani 1 1 d . . . . .
C4 C 0.5805(6) 0.5320(6) 0.3297(6) 0.0171(17) Uani 1 1 d . . . . .
C5 C 0.6155(6) 0.4502(6) 0.3534(6) 0.0171(17) Uani 1 1 d . . . . .
C6 C 0.5978(6) 0.3478(6) 0.2906(6) 0.0155(16) Uani 1 1 d . . . . .
Li1A Li 0.677(3) 0.429(5) 0.210(4) 0.033(10) Uani 0.60(10) 1 d . U P A 1
Li1B Li 0.692(6) 0.470(7) 0.240(6) 0.039(12) Uani 0.40(10) 1 d . U P A 2
C7 C 0.2472(7) 0.2044(7) 0.1565(7) 0.027(2) Uani 1 1 d . . . . .
H7 H 0.212488 0.239297 0.211014 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3322(6) 0.1621(7) 0.1783(7) 0.026(2) Uani 1 1 d . . . . .
H8 H 0.345862 0.172921 0.244815 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3142(6) 0.2301(7) 0.0095(6) 0.0235(19) Uani 1 1 d . . . . .
H9 H 0.332928 0.272733 -0.021972 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3866(6) 0.1722(6) 0.0199(6) 0.0210(18) Uani 1 1 d . . . . .
H10 H 0.448028 0.183063 -0.004422 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3191(8) 0.6275(8) 0.4126(7) 0.033(2) Uani 1 1 d . . . . .
H11 H 0.270436 0.574835 0.414430 0.040 Uiso 1 1 calc R U . . .
C12 C 0.4164(7) 0.6455(8) 0.4723(6) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.421131 0.602243 0.505962 0.034 Uiso 1 1 calc R U . . .
C13 C 0.3960(7) 0.6905(7) 0.2903(7) 0.027(2) Uani 1 1 d . . . . .
H13 H 0.406434 0.679625 0.226318 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4823(7) 0.7235(6) 0.3572(7) 0.025(2) Uani 1 1 d . . . . .
H14 H 0.543858 0.729346 0.330944 0.030 Uiso 1 1 calc R U . . .
C15 C 0.1766(7) 0.1535(7) 0.0617(7) 0.029(2) Uani 1 1 d . . . . .
H15A H 0.107418 0.163682 0.072168 0.035 Uiso 1 1 calc R U . . .
H15B H 0.180057 0.079500 0.032467 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2029(7) 0.1969(8) -0.0061(7) 0.030(2) Uani 1 1 d . . . . .
H16A H 0.180745 0.144322 -0.071650 0.037 Uiso 1 1 calc R U . . .
H16B H 0.166750 0.255770 0.003303 0.037 Uiso 1 1 calc R U . . .
C17 C 0.3687(8) 0.0698(7) 0.1104(7) 0.033(2) Uani 1 1 d . . . . .
H17A H 0.326048 0.008535 0.102355 0.039 Uiso 1 1 calc R U . . .
H17B H 0.437356 0.066877 0.136757 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3687(7) 0.0679(7) 0.0141(7) 0.026(2) Uani 1 1 d . . . . .
H18A H 0.421006 0.028177 -0.015691 0.031 Uiso 1 1 calc R U . . .
H18B H 0.303641 0.033083 -0.026403 0.031 Uiso 1 1 calc R U . . .
C19 C 0.2713(7) 0.7104(8) 0.3999(7) 0.036(2) Uani 1 1 d . . . . .
H19A H 0.294616 0.775529 0.456609 0.043 Uiso 1 1 calc R U . . .
H19B H 0.198256 0.695993 0.394176 0.043 Uiso 1 1 calc R U . . .
C20 C 0.2937(8) 0.7221(8) 0.3146(8) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.292686 0.793877 0.326692 0.045 Uiso 1 1 calc R U . . .
H20B H 0.241025 0.679714 0.260196 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4811(8) 0.7433(8) 0.5212(7) 0.038(2) Uani 1 1 d . . . . .
H21A H 0.548180 0.731805 0.542909 0.046 Uiso 1 1 calc R U . . .
H21B H 0.454038 0.787914 0.577164 0.046 Uiso 1 1 calc R U . . .
C22 C 0.4907(7) 0.7971(7) 0.4592(7) 0.032(2) Uani 1 1 d . . . . .
H22A H 0.437816 0.841527 0.466319 0.039 Uiso 1 1 calc R U . . .
H22B H 0.555838 0.840801 0.480677 0.039 Uiso 1 1 calc R U . . .
C23 C 0.5994(6) 0.2300(6) 0.1350(6) 0.0170(17) Uani 1 1 d . . . . .
C24 C 0.6206(6) 0.2205(6) 0.0504(6) 0.0180(17) Uani 1 1 d . . . . .
C25 C 0.5951(6) 0.2967(6) 0.0190(6) 0.0166(17) Uani 1 1 d . . . . .
C26 C 0.5494(6) 0.3785(6) 0.0743(6) 0.0160(17) Uani 1 1 d . . . . .
C27 C 0.5836(6) 0.4781(6) 0.0857(6) 0.0182(17) Uani 1 1 d . . . . .
C28 C 0.5805(6) 0.5503(6) 0.1805(6) 0.0157(16) Uani 1 1 d . . . . .
C29 C 0.6552(6) 0.6341(6) 0.2250(6) 0.0187(17) Uani 1 1 d . . . . .
C30 C 0.6996(6) 0.6646(6) 0.3231(6) 0.0203(18) Uani 1 1 d . . . . .
C31 C 0.6672(6) 0.6132(6) 0.3708(6) 0.0190(17) Uani 1 1 d . . . . .
C32 C 0.7410(6) 0.5895(6) 0.4291(6) 0.0204(18) Uani 1 1 d . . . . .
C33 C 0.7087(6) 0.4889(6) 0.4178(5) 0.0177(17) Uani 1 1 d . . . . .
C34 C 0.7787(6) 0.4249(7) 0.4202(6) 0.0198(18) Uani 1 1 d . . . . .
C35 C 0.7593(6) 0.3186(6) 0.3555(6) 0.0209(18) Uani 1 1 d . . . . .
C36 C 0.6717(6) 0.2822(6) 0.2909(6) 0.0178(17) Uani 1 1 d . . . . .
C37 C 0.6726(6) 0.2093(6) 0.1958(6) 0.0179(17) Uani 1 1 d . . . . .
C38 C 0.7616(6) 0.1776(6) 0.1680(6) 0.0217(18) Uani 1 1 d . . . . .
C39 C 0.7831(6) 0.1667(6) 0.0785(6) 0.0201(18) Uani 1 1 d . . . . .
C40 C 0.7135(6) 0.1890(6) 0.0212(6) 0.0210(18) Uani 1 1 d . . . . .
C41 C 0.7457(6) 0.2438(6) -0.0283(6) 0.0212(18) Uani 1 1 d . . . . .
C42 C 0.6727(6) 0.3117(6) -0.0295(5) 0.0183(17) Uani 1 1 d . . . . .
C43 C 0.7039(6) 0.4067(7) -0.0204(6) 0.0214(18) Uani 1 1 d . . . . .
C44 C 0.6578(6) 0.4919(6) 0.0382(6) 0.0169(17) Uani 1 1 d . . . . .
C45 C 0.7340(6) 0.5789(7) 0.0855(6) 0.0225(19) Uani 1 1 d . . . . .
C46 C 0.7330(6) 0.6482(6) 0.1775(6) 0.0199(18) Uani 1 1 d . . . . .
C47 C 0.8261(6) 0.6888(6) 0.2447(6) 0.0202(18) Uani 1 1 d . . . . .
C48 C 0.8050(6) 0.6992(6) 0.3332(6) 0.0213(18) Uani 1 1 d . . . . .
C49 C 0.8744(6) 0.6793(6) 0.3927(6) 0.0208(18) Uani 1 1 d . . . . .
C50 C 0.8420(6) 0.6231(7) 0.4406(6) 0.0232(19) Uani 1 1 d . . . . .
C51 C 0.9145(6) 0.5553(7) 0.4414(5) 0.0198(18) Uani 1 1 d . . . . .
C52 C 0.8843(6) 0.4590(7) 0.4314(6) 0.0224(19) Uani 1 1 d . . . . .
C53 C 0.9293(6) 0.3730(7) 0.3735(6) 0.0207(18) Uani 1 1 d . . . . .
C54 C 0.8526(6) 0.2866(6) 0.3262(6) 0.0218(18) Uani 1 1 d . . . . .
C55 C 0.8539(6) 0.2179(6) 0.2348(7) 0.0226(19) Uani 1 1 d . . . . .
C56 C 0.9313(6) 0.2313(6) 0.1856(6) 0.0215(18) Uani 1 1 d . . . . .
C57 C 0.8873(6) 0.2000(6) 0.0894(6) 0.0229(19) Uani 1 1 d . . . . .
C58 C 0.9185(6) 0.2541(6) 0.0426(6) 0.0205(18) Uani 1 1 d . . . . .
C59 C 0.8458(6) 0.2761(6) -0.0185(6) 0.0199(18) Uani 1 1 d . . . . .
C60 C 0.8784(6) 0.3768(7) -0.0085(6) 0.0233(19) Uani 1 1 d . . . . .
C61 C 0.8079(7) 0.4415(7) -0.0093(6) 0.025(2) Uani 1 1 d . . . . .
C62 C 0.8275(6) 0.5477(7) 0.0556(6) 0.0218(18) Uani 1 1 d . . . . .
C63 C 0.9160(6) 0.5877(7) 0.1215(7) 0.0231(19) Uani 1 1 d . . . . .
C64 C 0.9148(6) 0.6584(6) 0.2150(6) 0.0223(19) Uani 1 1 d . . . . .
C65 C 0.9877(6) 0.6367(6) 0.2774(6) 0.0223(19) Uani 1 1 d . . . . .
C66 C 0.9689(6) 0.6463(6) 0.3635(6) 0.0232(19) Uani 1 1 d . . . . .
C67 C 0.9924(6) 0.5712(7) 0.3934(6) 0.0240(19) Uani 1 1 d . . . . .
C68 C 1.0359(6) 0.4882(7) 0.3374(6) 0.0239(19) Uani 1 1 d . . . . .
C69 C 1.0040(6) 0.3875(7) 0.3271(6) 0.0238(19) Uani 1 1 d . . . . .
C70 C 1.0056(6) 0.3153(7) 0.2321(6) 0.0230(19) Uani 1 1 d . . . . .
C71 C 1.0374(6) 0.3712(7) 0.1821(6) 0.0218(17) Uani 1 1 d . . . . .
C72 C 0.9953(6) 0.3414(7) 0.0898(6) 0.0211(17) Uani 1 1 d . . . . .
C73 C 0.9705(6) 0.4165(7) 0.0581(6) 0.0223(17) Uani 1 1 d . . . . .
C74 C 0.9891(6) 0.5197(7) 0.1215(6) 0.0238(18) Uani 1 1 d . . . . .
C75 C 1.0330(6) 0.5512(7) 0.2186(6) 0.0230(17) Uani 1 1 d . . . . .
C76 C 1.0569(6) 0.4783(7) 0.2478(6) 0.0232(18) Uani 1 1 d . . . . .
N1A N 0.7449(14) 0.9373(12) 0.3354(7) 0.076(5) Uani 0.682(5) 1 d D . P B 1
N1B N 0.669(2) 0.9053(13) 0.3074(15) 0.076(5) Uani 0.318(5) 1 d D . P B 2
S1A S 0.7667(4) 0.9834(3) 0.4449(3) 0.0483(12) Uani 0.682(5) 1 d D . P B 1
S1B S 0.7218(12) 1.0050(15) 0.3934(12) 0.210(16) Uani 0.318(5) 1 d D U P B 2
S2A S 0.6828(4) 0.9845(4) 0.2787(3) 0.0603(15) Uani 0.682(5) 1 d D . P B 1
S2B S 0.5868(10) 0.8940(10) 0.2259(8) 0.065(4) Uani 0.318(5) 1 d D . P B 2
O1A O 0.8007(13) 0.9081(9) 0.4709(9) 0.076(2) Uani 0.682(5) 1 d D . P B 1
O1B O 0.734(3) 1.028(3) 0.4911(17) 0.076(2) Uani 0.318(5) 1 d D . P B 2
O2A O 0.6968(13) 1.0440(13) 0.4962(10) 0.076(2) Uani 0.682(5) 1 d D . P B 1
O2B O 0.695(3) 1.0904(14) 0.3776(19) 0.076(2) Uani 0.318(5) 1 d D . P B 2
O3A O 0.7188(13) 0.9579(11) 0.1933(8) 0.076(2) Uani 0.682(5) 1 d D . P B 1
O3B O 0.558(6) 0.7862(16) 0.181(5) 0.076(2) Uani 0.318(5) 1 d D . P B 2
O4A O 0.6659(13) 1.0869(8) 0.3278(10) 0.076(2) Uani 0.682(5) 1 d D . P B 1
O4B O 0.618(2) 0.9594(19) 0.1865(18) 0.076(2) Uani 0.318(5) 1 d D . P B 2
C77A C 0.8787(8) 1.0743(8) 0.4740(8) 0.050(4) Uani 0.682(5) 1 d D . P B 1
C77B C 0.8482(16) 1.0105(19) 0.370(2) 0.119(17) Uani 0.318(5) 1 d D U P B 2
C78A C 0.5597(8) 0.9074(10) 0.2419(10) 0.050(4) Uani 0.682(5) 1 d D . P B 1
C78B C 0.481(2) 0.946(3) 0.281(3) 0.119(17) Uani 0.318(5) 1 d D U P B 2
F1A F 0.9504(10) 1.0252(13) 0.4337(10) 0.101(5) Uani 0.682(5) 1 d D . P B 1
F2A F 0.9076(10) 1.1182(9) 0.5656(7) 0.078(4) Uani 0.682(5) 1 d D . P B 1
F3A F 0.8651(9) 1.1453(9) 0.4468(9) 0.070(3) Uani 0.682(5) 1 d D . P B 1
F1B F 0.882(3) 0.933(2) 0.377(3) 0.141(8) Uani 0.318(5) 1 d D . P B 2
F2B F 0.903(3) 1.0951(19) 0.430(2) 0.141(8) Uani 0.318(5) 1 d D . P B 2
F3B F 0.844(3) 1.001(2) 0.285(2) 0.141(8) Uani 0.318(5) 1 d D . P B 2
F4A F 0.565(2) 0.8089(8) 0.1936(18) 0.094(5) Uani 0.682(5) 1 d D . P B 1
F5A F 0.5012(12) 0.9320(9) 0.1846(9) 0.092(5) Uani 0.682(5) 1 d D . P B 1
F6A F 0.5178(11) 0.9195(12) 0.3154(11) 0.093(5) Uani 0.682(5) 1 d D . P B 1
F4B F 0.399(3) 0.895(3) 0.221(3) 0.141(8) Uani 0.318(5) 1 d D . P B 2
F5B F 0.476(3) 1.043(2) 0.310(3) 0.141(8) Uani 0.318(5) 1 d D . P B 2
F6B F 0.474(3) 0.927(3) 0.354(3) 0.141(8) Uani 0.318(5) 1 d D . P B 2
Cl1A Cl 0.0356(14) 1.0006(14) 0.1312(10) 0.038(3) Uani 0.318(5) 1 d . U P B 2
Cl1B Cl 0.0645(14) 0.9997(11) 0.1477(10) 0.148(7) Uani 0.682(5) 1 d . . P B 1
Cl2A Cl 0.0081(9) 0.8600(10) 0.2089(9) 0.042(3) Uani 0.318(5) 1 d . U P B 2
Cl2B Cl 0.0621(11) 0.8526(7) 0.2292(9) 0.151(6) Uani 0.682(5) 1 d . . P B 1
Cl3A Cl 0.1163(12) 1.1748(9) 0.3462(9) 0.048(3) Uani 0.318(5) 1 d . U P B 2
Cl3B Cl 0.1614(19) 1.1696(8) 0.3587(10) 0.274(13) Uani 0.682(5) 1 d . . P B 1
Cl4A Cl 0.2298(10) 1.0045(18) 0.2777(17) 0.064(4) Uani 0.318(5) 1 d . U P B 2
Cl4B Cl 0.2647(15) 0.9908(13) 0.2753(13) 0.185(8) Uani 0.682(5) 1 d . . P B 1
C79A C 0.022(3) 0.982(3) 0.232(3) 0.036(4) Uani 0.318(5) 1 d . U P B 2
H79A H -0.039990 1.009621 0.253832 0.043 Uiso 0.318(5) 1 calc R U P B 2
C79B C 0.065(4) 0.989(3) 0.251(3) 0.148(13) Uani 0.682(5) 1 d . U P B 1
H79B H 0.005698 1.016644 0.279080 0.178 Uiso 0.682(5) 1 calc R U P B 1
C80A C 0.110(3) 1.044(4) 0.312(3) 0.038(4) Uani 0.318(5) 1 d . U P B 2
H80A H 0.101034 1.031584 0.367666 0.045 Uiso 0.318(5) 1 calc R U P B 2
C80B C 0.152(4) 1.036(3) 0.320(3) 0.148(13) Uani 0.682(5) 1 d . U P B 1
H80B H 0.145796 1.021545 0.374235 0.178 Uiso 0.682(5) 1 calc R U P B 1


_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 I1 2.6877(8) . ?
Ir1 I2 2.7611(6) . ?
Ir1 C1 2.187(8) . ?
Ir1 C2 2.184(8) . ?
Ir1 C7 2.156(8) . ?
Ir1 C8 2.182(9) . ?
Ir1 C9 2.195(8) . ?
Ir1 C10 2.200(8) . ?
Ir2 I1 2.6747(7) . ?
Ir2 I2 2.7740(6) . ?
Ir2 C3 2.175(8) . ?
Ir2 C4 2.185(8) . ?
Ir2 C11 2.150(9) . ?
Ir2 C12 2.187(9) . ?
Ir2 C13 2.191(9) . ?
Ir2 C14 2.216(8) . ?
C1 C2 1.497(11) . ?
C1 C6 1.506(11) . ?
C1 Li1A 2.38(5) . ?
C1 C23 1.480(12) . ?
C2 C3 1.535(11) . ?
C2 Li1A 2.24(5) . ?
C2 Li1B 2.57(8) . ?
C2 C26 1.495(11) . ?
C3 C4 1.502(11) . ?
C3 Li1A 2.29(5) . ?
C3 Li1B 2.25(7) . ?
C3 C28 1.478(11) . ?
C4 C5 1.501(11) . ?
C4 Li1A 2.47(6) . ?
C4 Li1B 2.20(7) . ?
C4 C31 1.483(11) . ?
C5 C6 1.387(11) . ?
C5 Li1A 2.45(5) . ?
C5 Li1B 2.32(8) . ?
C5 C33 1.442(11) . ?
C6 Li1A 2.40(4) . ?
C6 Li1B 2.60(9) . ?
C6 C36 1.444(11) . ?
Li1A C23 2.71(6) . ?
Li1A C26 2.41(5) . ?
Li1A C27 2.63(4) . ?
Li1A C28 2.46(5) . ?
Li1B C27 2.77(8) . ?
Li1B C28 2.34(8) . ?
Li1B C29 2.60(9) . ?
Li1B C30 2.57(9) . ?
Li1B C31 2.33(9) . ?
Li1B C32 2.73(8) . ?
Li1B C33 2.73(8) . ?
C7 H7 1.0000 . ?
C7 C8 1.429(13) . ?
C7 C15 1.535(13) . ?
C8 H8 1.0000 . ?
C8 C17 1.491(14) . ?
C9 H9 1.0000 . ?
C9 C10 1.387(12) . ?
C9 C16 1.521(12) . ?
C10 H10 1.0000 . ?
C10 C18 1.499(12) . ?
C11 H11 1.0000 . ?
C11 C12 1.472(14) . ?
C11 C19 1.498(14) . ?
C12 H12 1.0000 . ?
C12 C21 1.466(14) . ?
C13 H13 1.0000 . ?
C13 C14 1.391(13) . ?
C13 C20 1.543(13) . ?
C14 H14 1.0000 . ?
C14 C22 1.507(13) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.546(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.535(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.518(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.528(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.373(12) . ?
C23 C37 1.449(11) . ?
C24 C25 1.461(11) . ?
C24 C40 1.442(12) . ?
C25 C26 1.393(11) . ?
C25 C42 1.450(11) . ?
C26 C27 1.436(11) . ?
C27 C28 1.437(12) . ?
C27 C44 1.396(12) . ?
C28 C29 1.400(11) . ?
C29 C30 1.469(12) . ?
C29 C46 1.436(12) . ?
C30 C31 1.379(12) . ?
C30 C48 1.460(12) . ?
C31 C32 1.452(12) . ?
C32 C33 1.443(12) . ?
C32 C50 1.395(12) . ?
C33 C34 1.394(12) . ?
C34 C35 1.437(12) . ?
C34 C52 1.458(12) . ?
C35 C36 1.384(12) . ?
C35 C54 1.451(12) . ?
C36 C37 1.438(12) . ?
C37 C38 1.387(12) . ?
C38 C39 1.445(12) . ?
C38 C55 1.449(12) . ?
C39 C40 1.395(12) . ?
C39 C57 1.438(12) . ?
C40 C41 1.440(12) . ?
C41 C42 1.461(12) . ?
C41 C59 1.383(12) . ?
C42 C43 1.374(12) . ?
C43 C44 1.444(12) . ?
C43 C61 1.440(12) . ?
C44 C45 1.444(12) . ?
C45 C46 1.387(13) . ?
C45 C62 1.452(12) . ?
C46 C47 1.461(12) . ?
C47 C48 1.430(12) . ?
C47 C64 1.387(12) . ?
C48 C49 1.396(12) . ?
C49 C50 1.435(12) . ?
C49 C66 1.469(12) . ?
C50 C51 1.455(12) . ?
C51 C52 1.383(12) . ?
C51 C67 1.454(12) . ?
C52 C53 1.439(13) . ?
C53 C54 1.441(12) . ?
C53 C69 1.393(12) . ?
C54 C55 1.378(13) . ?
C55 C56 1.447(12) . ?
C56 C57 1.440(12) . ?
C56 C70 1.400(12) . ?
C57 C58 1.390(12) . ?
C58 C59 1.460(12) . ?
C58 C72 1.450(12) . ?
C59 C60 1.453(12) . ?
C60 C61 1.401(13) . ?
C60 C73 1.445(12) . ?
C61 C62 1.438(13) . ?
C62 C63 1.404(12) . ?
C63 C64 1.412(13) . ?
C63 C74 1.459(12) . ?
C64 C65 1.472(12) . ?
C65 C66 1.386(13) . ?
C65 C75 1.441(13) . ?
C66 C67 1.423(13) . ?
C67 C68 1.390(13) . ?
C68 C69 1.449(13) . ?
C68 C76 1.448(13) . ?
C69 C70 1.436(13) . ?
C70 C71 1.456(12) . ?
C71 C72 1.381(12) . ?
C71 C76 1.450(12) . ?
C72 C73 1.448(13) . ?
C73 C74 1.398(13) . ?
C74 C75 1.452(12) . ?
C75 C76 1.387(13) . ?
N1A S1A 1.565(9) . ?
N1A S2A 1.570(9) . ?
N1B S1B 1.560(9) . ?
N1B S2B 1.557(10) . ?
S1A O1A 1.428(9) . ?
S1A O2A 1.434(9) . ?
S1A C77A 1.832(9) . ?
S1B O1B 1.440(10) . ?
S1B O2B 1.446(10) . ?
S1B C77B 1.816(10) . ?
S2A O3A 1.414(9) . ?
S2A O4A 1.417(9) . ?
S2A C78A 1.839(10) . ?
S2B O3B 1.432(10) . ?
S2B O4B 1.434(10) . ?
S2B C78B 1.826(10) . ?
C77A F1A 1.321(9) . ?
C77A F2A 1.318(9) . ?
C77A F3A 1.311(9) . ?
C77B F1B 1.304(10) . ?
C77B F2B 1.304(10) . ?
C77B F3B 1.306(10) . ?
C78A F4A 1.326(10) . ?
C78A F5A 1.326(10) . ?
C78A F6A 1.323(10) . ?
C78B F4B 1.315(10) . ?
C78B F5B 1.314(10) . ?
C78B F6B 1.317(10) . ?
Cl1A C79A 1.79(5) . ?
Cl1B C79B 1.73(4) . ?
Cl2A C79A 1.66(4) . ?
Cl2B C79B 1.88(4) . ?
Cl3A C80A 1.76(5) . ?
Cl3B C80B 1.77(4) . ?
Cl4A C80A 1.84(5) . ?
Cl4B C80B 1.82(4) . ?
C79A H79A 1.0000 . ?
C79A C80A 1.54(5) . ?
C79B H79B 1.0000 . ?
C79B C80B 1.42(6) . ?
C80A H80A 1.0000 . ?
C80B H80B 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I1 Ir1 I2 80.27(2) . . ?
C1 Ir1 I1 87.3(2) . . ?
C1 Ir1 I2 121.7(2) . . ?
C1 Ir1 C9 116.4(3) . . ?
C1 Ir1 C10 88.1(3) . . ?
C2 Ir1 I1 94.6(2) . . ?
C2 Ir1 I2 84.3(2) . . ?
C2 Ir1 C1 40.1(3) . . ?
C2 Ir1 C9 99.9(3) . . ?
C2 Ir1 C10 93.3(3) . . ?
C7 Ir1 I1 85.5(3) . . ?
C7 Ir1 I2 95.9(3) . . ?
C7 Ir1 C1 139.8(3) . . ?
C7 Ir1 C2 179.8(4) . . ?
C7 Ir1 C8 38.5(3) . . ?
C7 Ir1 C9 80.0(3) . . ?
C7 Ir1 C10 86.5(3) . . ?
C8 Ir1 I1 84.1(3) . . ?
C8 Ir1 I2 132.9(2) . . ?
C8 Ir1 C1 101.5(3) . . ?
C8 Ir1 C2 141.4(3) . . ?
C8 Ir1 C9 96.3(3) . . ?
C8 Ir1 C10 79.3(3) . . ?
C9 Ir1 I1 155.6(2) . . ?
C9 Ir1 I2 81.7(2) . . ?
C9 Ir1 C10 36.8(3) . . ?
C10 Ir1 I1 161.5(2) . . ?
C10 Ir1 I2 117.2(2) . . ?
I1 Ir2 I2 80.26(2) . . ?
C3 Ir2 I1 95.2(2) . . ?
C3 Ir2 I2 84.2(2) . . ?
C3 Ir2 C4 40.3(3) . . ?
C3 Ir2 C12 141.9(3) . . ?
C3 Ir2 C13 99.3(3) . . ?
C3 Ir2 C14 93.8(3) . . ?
C4 Ir2 I1 87.0(2) . . ?
C4 Ir2 I2 121.6(2) . . ?
C4 Ir2 C12 101.8(3) . . ?
C4 Ir2 C13 116.6(3) . . ?
C4 Ir2 C14 89.0(3) . . ?
C11 Ir2 I1 85.1(3) . . ?
C11 Ir2 I2 94.3(3) . . ?
C11 Ir2 C3 178.4(3) . . ?
C11 Ir2 C4 141.3(3) . . ?
C11 Ir2 C12 39.7(4) . . ?
C11 Ir2 C13 80.0(4) . . ?
C11 Ir2 C14 86.4(4) . . ?
C12 Ir2 I1 84.6(3) . . ?
C12 Ir2 I2 132.7(2) . . ?
C12 Ir2 C13 95.8(4) . . ?
C12 Ir2 C14 77.9(4) . . ?
C13 Ir2 I1 155.6(2) . . ?
C13 Ir2 I2 81.7(2) . . ?
C13 Ir2 C14 36.8(3) . . ?
C14 Ir2 I1 160.9(2) . . ?
C14 Ir2 I2 117.5(2) . . ?
Ir2 I1 Ir1 85.68(2) . . ?
Ir1 I2 Ir2 82.402(17) . . ?
Ir1 C1 Li1A 135.1(11) . . ?
C2 C1 Ir1 69.9(4) . . ?
C2 C1 C6 116.4(7) . . ?
C2 C1 Li1A 65.9(11) . . ?
C6 C1 Ir1 123.5(6) . . ?
C6 C1 Li1A 72.5(12) . . ?
C23 C1 Ir1 122.7(5) . . ?
C23 C1 C2 118.4(7) . . ?
C23 C1 C6 103.6(7) . . ?
C23 C1 Li1A 86.0(15) . . ?
Ir1 C2 Li1A 145.6(12) . . ?
Ir1 C2 Li1B 147.8(18) . . ?
C1 C2 Ir1 70.1(4) . . ?
C1 C2 C3 120.5(7) . . ?
C1 C2 Li1A 76.4(13) . . ?
C1 C2 Li1B 83(2) . . ?
C3 C2 Ir1 119.1(5) . . ?
C3 C2 Li1A 72.0(17) . . ?
C3 C2 Li1B 60.5(19) . . ?
C26 C2 Ir1 123.6(5) . . ?
C26 C2 C1 115.4(7) . . ?
C26 C2 C3 105.5(6) . . ?
C26 C2 Li1A 77.9(13) . . ?
C26 C2 Li1B 83.3(18) . . ?
Ir2 C3 Li1A 146.7(12) . . ?
Ir2 C3 Li1B 138(2) . . ?
C2 C3 Ir2 118.8(5) . . ?
C2 C3 Li1A 68.3(17) . . ?
C2 C3 Li1B 83(2) . . ?
C4 C3 Ir2 70.2(4) . . ?
C4 C3 C2 119.2(7) . . ?
C4 C3 Li1A 78.2(14) . . ?
C4 C3 Li1B 68(2) . . ?
C28 C3 Ir2 124.6(6) . . ?
C28 C3 C2 105.4(6) . . ?
C28 C3 C4 115.8(7) . . ?
C28 C3 Li1A 78.4(12) . . ?
C28 C3 Li1B 75(2) . . ?
Ir2 C4 Li1A 133.5(12) . . ?
Ir2 C4 Li1B 142(2) . . ?
C3 C4 Ir2 69.5(4) . . ?
C3 C4 Li1A 65.2(11) . . ?
C3 C4 Li1B 72(2) . . ?
C5 C4 Ir2 123.8(6) . . ?
C5 C4 C3 117.0(7) . . ?
C5 C4 Li1A 71.4(11) . . ?
C5 C4 Li1B 75(2) . . ?
C31 C4 Ir2 122.6(6) . . ?
C31 C4 C3 118.2(7) . . ?
C31 C4 C5 103.4(6) . . ?
C31 C4 Li1A 88.5(14) . . ?
C31 C4 Li1B 76(2) . . ?
C4 C5 Li1A 73.0(13) . . ?
C4 C5 Li1B 66(2) . . ?
C6 C5 C4 123.2(7) . . ?
C6 C5 Li1A 71.7(16) . . ?
C6 C5 Li1B 85(2) . . ?
C6 C5 C33 118.7(7) . . ?
C33 C5 C4 109.5(7) . . ?
C33 C5 Li1A 98.6(13) . . ?
C33 C5 Li1B 90(2) . . ?
C1 C6 Li1A 70.8(14) . . ?
C1 C6 Li1B 81.4(19) . . ?
C5 C6 C1 123.0(7) . . ?
C5 C6 Li1A 75.0(17) . . ?
C5 C6 Li1B 62.7(19) . . ?
C5 C6 C36 120.0(7) . . ?
C36 C6 C1 108.7(7) . . ?
C36 C6 Li1A 97.6(12) . . ?
C36 C6 Li1B 101.1(17) . . ?
C1 Li1A C4 77.3(13) . . ?
C1 Li1A C5 63.6(11) . . ?
C1 Li1A C6 36.7(8) . . ?
C1 Li1A C23 33.0(9) . . ?
C1 Li1A C26 63.6(14) . . ?
C1 Li1A C27 93.3(16) . . ?
C1 Li1A C28 98.1(15) . . ?
C2 Li1A C1 37.7(9) . . ?
C2 Li1A C3 39.6(8) . . ?
C2 Li1A C4 67.5(13) . . ?
C2 Li1A C5 77.6(14) . . ?
C2 Li1A C6 66.7(13) . . ?
C2 Li1A C23 61.3(15) . . ?
C2 Li1A C26 37.3(8) . . ?
C2 Li1A C27 58.4(10) . . ?
C2 Li1A C28 61.2(11) . . ?
C3 Li1A C1 68.6(12) . . ?
C3 Li1A C4 36.6(9) . . ?
C3 Li1A C5 65.4(13) . . ?
C3 Li1A C6 77.9(14) . . ?
C3 Li1A C23 99.0(18) . . ?
C3 Li1A C26 61.7(11) . . ?
C3 Li1A C27 57.9(10) . . ?
C3 Li1A C28 36.0(7) . . ?
C4 Li1A C23 109.4(16) . . ?
C4 Li1A C27 91.5(15) . . ?
C5 Li1A C4 35.6(8) . . ?
C5 Li1A C23 87.3(15) . . ?
C5 Li1A C27 123.3(19) . . ?
C5 Li1A C28 96.6(19) . . ?
C6 Li1A C4 62.9(12) . . ?
C6 Li1A C5 33.2(6) . . ?
C6 Li1A C23 54.2(12) . . ?
C6 Li1A C26 99.5(19) . . ?
C6 Li1A C27 124.9(18) . . ?
C6 Li1A C28 113.9(18) . . ?
C26 Li1A C4 97.6(15) . . ?
C26 Li1A C5 114.8(17) . . ?
C26 Li1A C23 67.0(16) . . ?
C26 Li1A C27 32.8(6) . . ?
C26 Li1A C28 57.0(9) . . ?
C27 Li1A C23 99.4(19) . . ?
C28 Li1A C4 61.6(13) . . ?
C28 Li1A C23 119.8(19) . . ?
C28 Li1A C27 32.6(6) . . ?
C2 Li1B C6 59.2(19) . . ?
C2 Li1B C27 53.2(15) . . ?
C2 Li1B C29 90(2) . . ?
C2 Li1B C30 110(3) . . ?
C2 Li1B C32 122(3) . . ?
C2 Li1B C33 106(3) . . ?
C3 Li1B C2 36.4(12) . . ?
C3 Li1B C5 68(2) . . ?
C3 Li1B C6 74(2) . . ?
C3 Li1B C27 55.8(17) . . ?
C3 Li1B C28 37.5(12) . . ?
C3 Li1B C29 63(2) . . ?
C3 Li1B C30 74(2) . . ?
C3 Li1B C31 68(2) . . ?
C3 Li1B C32 95(3) . . ?
C3 Li1B C33 95(3) . . ?
C4 Li1B C2 66(2) . . ?
C4 Li1B C3 39.5(13) . . ?
C4 Li1B C5 38.7(13) . . ?
C4 Li1B C6 63(2) . . ?
C4 Li1B C27 94(3) . . ?
C4 Li1B C28 68(2) . . ?
C4 Li1B C29 74(2) . . ?
C4 Li1B C30 63(2) . . ?
C4 Li1B C31 38.1(14) . . ?
C4 Li1B C32 57.1(19) . . ?
C4 Li1B C33 57.3(18) . . ?
C5 Li1B C2 74(2) . . ?
C5 Li1B C6 32.0(11) . . ?
C5 Li1B C27 122(3) . . ?
C5 Li1B C28 104(3) . . ?
C5 Li1B C29 113(3) . . ?
C5 Li1B C30 92(3) . . ?
C5 Li1B C31 60.5(19) . . ?
C5 Li1B C32 54.4(17) . . ?
C5 Li1B C33 31.9(10) . . ?
C6 Li1B C27 112(3) . . ?
C6 Li1B C29 135(3) . . ?
C6 Li1B C32 83(2) . . ?
C6 Li1B C33 54.3(16) . . ?
C28 Li1B C2 58.3(17) . . ?
C28 Li1B C6 111(3) . . ?
C28 Li1B C27 31.2(10) . . ?
C28 Li1B C29 32.3(11) . . ?
C28 Li1B C30 60(2) . . ?
C28 Li1B C32 107(3) . . ?
C28 Li1B C33 123(3) . . ?
C29 Li1B C27 53.7(15) . . ?
C29 Li1B C32 87(3) . . ?
C29 Li1B C33 114(3) . . ?
C30 Li1B C6 124(3) . . ?
C30 Li1B C27 86(2) . . ?
C30 Li1B C29 33.0(12) . . ?
C30 Li1B C32 54.5(18) . . ?
C30 Li1B C33 83(2) . . ?
C31 Li1B C2 102(3) . . ?
C31 Li1B C6 92(3) . . ?
C31 Li1B C27 106(3) . . ?
C31 Li1B C28 75(2) . . ?
C31 Li1B C29 60(2) . . ?
C31 Li1B C30 32.2(12) . . ?
C31 Li1B C32 32.1(11) . . ?
C31 Li1B C33 54.5(17) . . ?
C32 Li1B C27 138(3) . . ?
C33 Li1B C27 151(3) . . ?
C33 Li1B C32 30.7(9) . . ?
Ir1 C7 H7 113.6 . . ?
C8 C7 Ir1 71.7(5) . . ?
C8 C7 H7 113.6 . . ?
C8 C7 C15 123.2(9) . . ?
C15 C7 Ir1 114.6(6) . . ?
C15 C7 H7 113.6 . . ?
Ir1 C8 H8 114.3 . . ?
C7 C8 Ir1 69.8(5) . . ?
C7 C8 H8 114.3 . . ?
C7 C8 C17 124.9(9) . . ?
C17 C8 Ir1 111.0(6) . . ?
C17 C8 H8 114.3 . . ?
Ir1 C9 H9 114.2 . . ?
C10 C9 Ir1 71.8(5) . . ?
C10 C9 H9 114.2 . . ?
C10 C9 C16 123.8(8) . . ?
C16 C9 Ir1 110.9(6) . . ?
C16 C9 H9 114.2 . . ?
Ir1 C10 H10 112.8 . . ?
C9 C10 Ir1 71.4(5) . . ?
C9 C10 H10 112.8 . . ?
C9 C10 C18 126.3(8) . . ?
C18 C10 Ir1 113.5(6) . . ?
C18 C10 H10 112.8 . . ?
Ir2 C11 H11 113.5 . . ?
C12 C11 Ir2 71.5(5) . . ?
C12 C11 H11 113.5 . . ?
C12 C11 C19 123.1(9) . . ?
C19 C11 Ir2 115.0(7) . . ?
C19 C11 H11 113.5 . . ?
Ir2 C12 H12 113.8 . . ?
C11 C12 Ir2 68.8(5) . . ?
C11 C12 H12 113.8 . . ?
C21 C12 Ir2 113.2(6) . . ?
C21 C12 C11 125.2(9) . . ?
C21 C12 H12 113.8 . . ?
Ir2 C13 H13 114.7 . . ?
C14 C13 Ir2 72.6(5) . . ?
C14 C13 H13 114.7 . . ?
C14 C13 C20 122.8(9) . . ?
C20 C13 Ir2 109.9(6) . . ?
C20 C13 H13 114.7 . . ?
Ir2 C14 H14 113.1 . . ?
C13 C14 Ir2 70.6(5) . . ?
C13 C14 H14 113.1 . . ?
C13 C14 C22 125.8(8) . . ?
C22 C14 Ir2 114.0(6) . . ?
C22 C14 H14 113.1 . . ?
C7 C15 H15A 109.2 . . ?
C7 C15 H15B 109.2 . . ?
C7 C15 C16 112.2(7) . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C9 C16 C15 111.6(8) . . ?
C9 C16 H16A 109.3 . . ?
C9 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C8 C17 H17A 109.0 . . ?
C8 C17 H17B 109.0 . . ?
C8 C17 C18 113.0(8) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
C10 C18 C17 112.8(7) . . ?
C10 C18 H18A 109.0 . . ?
C10 C18 H18B 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
C11 C19 H19A 108.8 . . ?
C11 C19 H19B 108.8 . . ?
C11 C19 C20 113.6(8) . . ?
H19A C19 H19B 107.7 . . ?
C20 C19 H19A 108.8 . . ?
C20 C19 H19B 108.8 . . ?
C13 C20 H20A 109.2 . . ?
C13 C20 H20B 109.2 . . ?
C19 C20 C13 112.0(8) . . ?
C19 C20 H20A 109.2 . . ?
C19 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C12 C21 H21A 109.1 . . ?
C12 C21 H21B 109.1 . . ?
C12 C21 C22 112.7(8) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.1 . . ?
C22 C21 H21B 109.1 . . ?
C14 C22 C21 112.4(8) . . ?
C14 C22 H22A 109.1 . . ?
C14 C22 H22B 109.1 . . ?
C21 C22 H22A 109.1 . . ?
C21 C22 H22B 109.1 . . ?
H22A C22 H22B 107.8 . . ?
C1 C23 Li1A 61.0(11) . . ?
C24 C23 C1 122.8(7) . . ?
C24 C23 Li1A 87.8(11) . . ?
C24 C23 C37 119.0(8) . . ?
C37 C23 C1 109.8(7) . . ?
C37 C23 Li1A 92.7(10) . . ?
C23 C24 C25 119.7(7) . . ?
C23 C24 C40 121.0(8) . . ?
C40 C24 C25 107.8(7) . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 C42 120.4(7) . . ?
C42 C25 C24 108.1(7) . . ?
C2 C26 Li1A 64.8(11) . . ?
C25 C26 C2 122.8(7) . . ?
C25 C26 Li1A 93.2(15) . . ?
C25 C26 C27 118.8(7) . . ?
C27 C26 C2 109.7(7) . . ?
C27 C26 Li1A 81.7(14) . . ?
C26 C27 Li1A 65.5(14) . . ?
C26 C27 Li1B 77(2) . . ?
C26 C27 C28 108.4(7) . . ?
C28 C27 Li1A 67.4(15) . . ?
C28 C27 Li1B 57.5(18) . . ?
C44 C27 Li1A 104.1(11) . . ?
C44 C27 Li1B 102.7(16) . . ?
C44 C27 C26 120.5(8) . . ?
C44 C27 C28 121.1(7) . . ?
C3 C28 Li1A 65.6(11) . . ?
C3 C28 Li1B 68(2) . . ?
C27 C28 C3 110.5(7) . . ?
C27 C28 Li1A 80.0(15) . . ?
C27 C28 Li1B 91(2) . . ?
C29 C28 C3 123.7(7) . . ?
C29 C28 Li1A 96.4(14) . . ?
C29 C28 Li1B 84(2) . . ?
C29 C28 C27 118.3(7) . . ?
C28 C29 Li1B 63.5(19) . . ?
C28 C29 C30 118.5(7) . . ?
C28 C29 C46 121.1(8) . . ?
C30 C29 Li1B 72.3(19) . . ?
C46 C29 Li1B 102.2(17) . . ?
C46 C29 C30 107.9(7) . . ?
C29 C30 Li1B 74.7(17) . . ?
C31 C30 Li1B 64.0(18) . . ?
C31 C30 C29 120.8(7) . . ?
C31 C30 C48 121.6(8) . . ?
C48 C30 Li1B 102.4(17) . . ?
C48 C30 C29 106.8(7) . . ?
C4 C31 Li1B 66(2) . . ?
C30 C31 C4 122.1(7) . . ?
C30 C31 Li1B 84(2) . . ?
C30 C31 C32 118.5(8) . . ?
C32 C31 C4 109.9(7) . . ?
C32 C31 Li1B 89.6(19) . . ?
C31 C32 Li1B 58.3(17) . . ?
C33 C32 Li1B 74.4(19) . . ?
C33 C32 C31 107.8(7) . . ?
C50 C32 Li1B 102.7(17) . . ?
C50 C32 C31 120.6(8) . . ?
C50 C32 C33 120.6(8) . . ?
C5 C33 Li1B 58.4(17) . . ?
C5 C33 C32 108.4(7) . . ?
C32 C33 Li1B 75(2) . . ?
C34 C33 C5 121.3(8) . . ?
C34 C33 Li1B 103.4(17) . . ?
C34 C33 C32 120.1(8) . . ?
C33 C34 C35 119.7(8) . . ?
C33 C34 C52 119.7(8) . . ?
C35 C34 C52 108.2(7) . . ?
C34 C35 C54 107.6(7) . . ?
C36 C35 C34 119.0(8) . . ?
C36 C35 C54 119.9(8) . . ?
C35 C36 C6 121.2(8) . . ?
C35 C36 C37 120.0(8) . . ?
C37 C36 C6 108.8(7) . . ?
C36 C37 C23 107.8(7) . . ?
C38 C37 C23 120.6(8) . . ?
C38 C37 C36 120.1(7) . . ?
C37 C38 C39 120.2(8) . . ?
C37 C38 C55 120.0(8) . . ?
C39 C38 C55 107.6(8) . . ?
C40 C39 C38 119.1(8) . . ?
C40 C39 C57 119.8(8) . . ?
C57 C39 C38 108.5(7) . . ?
C39 C40 C24 120.1(8) . . ?
C39 C40 C41 120.3(8) . . ?
C41 C40 C24 108.5(7) . . ?
C40 C41 C42 108.3(7) . . ?
C59 C41 C40 120.4(8) . . ?
C59 C41 C42 119.3(8) . . ?
C25 C42 C41 107.3(7) . . ?
C43 C42 C25 120.8(8) . . ?
C43 C42 C41 120.0(8) . . ?
C42 C43 C44 119.0(8) . . ?
C42 C43 C61 121.2(8) . . ?
C61 C43 C44 107.8(8) . . ?
C27 C44 C43 120.5(7) . . ?
C27 C44 C45 119.6(8) . . ?
C45 C44 C43 107.8(7) . . ?
C44 C45 C62 108.3(8) . . ?
C46 C45 C44 119.9(8) . . ?
C46 C45 C62 120.1(8) . . ?
C29 C46 C47 108.7(7) . . ?
C45 C46 C29 119.9(8) . . ?
C45 C46 C47 119.8(8) . . ?
C48 C47 C46 107.5(7) . . ?
C64 C47 C46 119.3(8) . . ?
C64 C47 C48 121.5(8) . . ?
C47 C48 C30 109.1(7) . . ?
C49 C48 C30 118.9(8) . . ?
C49 C48 C47 120.4(8) . . ?
C48 C49 C50 120.1(8) . . ?
C48 C49 C66 119.6(8) . . ?
C50 C49 C66 107.4(7) . . ?
C32 C50 C49 120.2(8) . . ?
C32 C50 C51 118.9(8) . . ?
C49 C50 C51 108.7(8) . . ?
C52 C51 C50 120.9(8) . . ?
C52 C51 C67 120.4(8) . . ?
C67 C51 C50 107.0(8) . . ?
C51 C52 C34 119.8(8) . . ?
C51 C52 C53 120.9(8) . . ?
C53 C52 C34 107.7(7) . . ?
C52 C53 C54 108.1(7) . . ?
C69 C53 C52 119.2(8) . . ?
C69 C53 C54 120.3(8) . . ?
C53 C54 C35 108.4(7) . . ?
C55 C54 C35 120.2(8) . . ?
C55 C54 C53 119.6(8) . . ?
C54 C55 C38 119.8(8) . . ?
C54 C55 C56 120.8(8) . . ?
C56 C55 C38 107.7(8) . . ?
C57 C56 C55 108.3(7) . . ?
C70 C56 C55 119.2(8) . . ?
C70 C56 C57 120.4(8) . . ?
C39 C57 C56 107.9(8) . . ?
C58 C57 C39 120.0(8) . . ?
C58 C57 C56 119.7(8) . . ?
C57 C58 C59 120.2(8) . . ?
C57 C58 C72 120.5(8) . . ?
C72 C58 C59 107.7(7) . . ?
C41 C59 C58 119.3(8) . . ?
C41 C59 C60 120.5(8) . . ?
C60 C59 C58 107.9(7) . . ?
C61 C60 C59 119.7(8) . . ?
C61 C60 C73 120.1(8) . . ?
C73 C60 C59 107.9(8) . . ?
C60 C61 C43 119.2(8) . . ?
C60 C61 C62 120.0(8) . . ?
C62 C61 C43 108.9(8) . . ?
C61 C62 C45 107.2(7) . . ?
C63 C62 C45 119.0(8) . . ?
C63 C62 C61 120.9(8) . . ?
C62 C63 C64 120.7(8) . . ?
C62 C63 C74 118.7(8) . . ?
C64 C63 C74 108.8(8) . . ?
C47 C64 C63 121.0(8) . . ?
C47 C64 C65 118.2(8) . . ?
C63 C64 C65 108.4(8) . . ?
C66 C65 C64 121.3(8) . . ?
C66 C65 C75 119.8(8) . . ?
C75 C65 C64 107.2(8) . . ?
C65 C66 C49 119.0(8) . . ?
C65 C66 C67 120.4(8) . . ?
C67 C66 C49 108.1(8) . . ?
C66 C67 C51 108.8(8) . . ?
C68 C67 C51 118.8(8) . . ?
C68 C67 C66 120.5(8) . . ?
C67 C68 C69 120.6(8) . . ?
C67 C68 C76 119.4(8) . . ?
C76 C68 C69 108.2(8) . . ?
C53 C69 C68 120.2(8) . . ?
C53 C69 C70 119.9(8) . . ?
C70 C69 C68 108.2(8) . . ?
C56 C70 C69 120.1(8) . . ?
C56 C70 C71 119.2(8) . . ?
C69 C70 C71 108.0(8) . . ?
C72 C71 C70 120.5(8) . . ?
C72 C71 C76 120.0(8) . . ?
C76 C71 C70 107.9(8) . . ?
C71 C72 C58 119.7(8) . . ?
C71 C72 C73 120.4(8) . . ?
C73 C72 C58 108.1(7) . . ?
C60 C73 C72 108.4(8) . . ?
C74 C73 C60 119.8(8) . . ?
C74 C73 C72 119.6(8) . . ?
C73 C74 C63 120.6(8) . . ?
C73 C74 C75 120.1(8) . . ?
C75 C74 C63 107.2(8) . . ?
C65 C75 C74 108.4(8) . . ?
C76 C75 C65 120.1(8) . . ?
C76 C75 C74 119.6(8) . . ?
C68 C76 C71 107.6(8) . . ?
C75 C76 C68 119.8(8) . . ?
C75 C76 C71 120.3(8) . . ?
S1A N1A S2A 124.7(8) . . ?
S2B N1B S1B 128.1(10) . . ?
N1A S1A C77A 101.6(9) . . ?
O1A S1A N1A 108.9(8) . . ?
O1A S1A O2A 117.6(9) . . ?
O1A S1A C77A 104.0(9) . . ?
O2A S1A N1A 117.9(9) . . ?
O2A S1A C77A 104.2(10) . . ?
N1B S1B C77B 102.1(19) . . ?
O1B S1B N1B 128(3) . . ?
O1B S1B O2B 112(2) . . ?
O1B S1B C77B 104(2) . . ?
O2B S1B N1B 108.2(9) . . ?
O2B S1B C77B 97(2) . . ?
N1A S2A C78A 103.3(9) . . ?
O3A S2A N1A 107.9(9) . . ?
O3A S2A O4A 116.6(9) . . ?
O3A S2A C78A 103.4(9) . . ?
O4A S2A N1A 117.8(8) . . ?
O4A S2A C78A 106.0(9) . . ?
N1B S2B C78B 106(2) . . ?
O3B S2B N1B 101(4) . . ?
O3B S2B O4B 129(3) . . ?
O3B S2B C78B 104(3) . . ?
O4B S2B N1B 109.4(10) . . ?
O4B S2B C78B 106(2) . . ?
F1A C77A S1A 109.3(10) . . ?
F2A C77A S1A 108.5(9) . . ?
F2A C77A F1A 108.8(12) . . ?
F3A C77A S1A 113.5(9) . . ?
F3A C77A F1A 108.2(13) . . ?
F3A C77A F2A 108.5(11) . . ?
F1B C77B S1B 105(2) . . ?
F1B C77B F2B 110.6(11) . . ?
F1B C77B F3B 110.7(12) . . ?
F2B C77B S1B 112(2) . . ?
F2B C77B F3B 110.6(11) . . ?
F3B C77B S1B 108(2) . . ?
F4A C78A S2A 112.3(14) . . ?
F4A C78A F5A 105.6(16) . . ?
F5A C78A S2A 110.2(11) . . ?
F6A C78A S2A 111.0(10) . . ?
F6A C78A F4A 107.6(18) . . ?
F6A C78A F5A 110.1(14) . . ?
F4B C78B S2B 108(2) . . ?
F4B C78B F6B 104(4) . . ?
F5B C78B S2B 118(3) . . ?
F5B C78B F4B 108(3) . . ?
F5B C78B F6B 106(4) . . ?
F6B C78B S2B 112(3) . . ?
Cl1A C79A H79A 107.3 . . ?
Cl2A C79A Cl1A 113(3) . . ?
Cl2A C79A H79A 107.3 . . ?
C80A C79A Cl1A 110(3) . . ?
C80A C79A Cl2A 112(2) . . ?
C80A C79A H79A 107.3 . . ?
Cl1B C79B Cl2B 111(2) . . ?
Cl1B C79B H79B 109.3 . . ?
Cl2B C79B H79B 109.3 . . ?
C80B C79B Cl1B 116(3) . . ?
C80B C79B Cl2B 102(4) . . ?
C80B C79B H79B 109.3 . . ?
Cl3A C80A Cl4A 108(3) . . ?
Cl3A C80A H80A 108.6 . . ?
Cl4A C80A H80A 108.6 . . ?
C79A C80A Cl3A 112(2) . . ?
C79A C80A Cl4A 111(3) . . ?
C79A C80A H80A 108.6 . . ?
Cl3B C80B Cl4B 110(2) . . ?
Cl3B C80B H80B 108.7 . . ?
Cl4B C80B H80B 108.7 . . ?
C79B C80B Cl3B 109(4) . . ?
C79B C80B Cl4B 113(3) . . ?
C79B C80B H80B 108.7 . . ?

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 C1 C2 C3 112.8(7) . . . . ?
Ir1 C1 C2 Li1A 172.1(16) . . . . ?
Ir1 C1 C2 Li1B 162.3(18) . . . . ?
Ir1 C1 C2 C26 -118.6(6) . . . . ?
Ir1 C1 C6 C5 -76.4(9) . . . . ?
Ir1 C1 C6 Li1A -132.9(15) . . . . ?
Ir1 C1 C6 Li1B -125.8(18) . . . . ?
Ir1 C1 C6 C36 135.3(6) . . . . ?
Ir1 C1 C23 Li1A 143.0(12) . . . . ?
Ir1 C1 C23 C24 77.1(9) . . . . ?
Ir1 C1 C23 C37 -135.2(6) . . . . ?
Ir1 C2 C3 Ir2 0.4(8) . . . . ?
Ir1 C2 C3 C4 82.7(8) . . . . ?
Ir1 C2 C3 Li1A 144.3(12) . . . . ?
Ir1 C2 C3 Li1B 143(2) . . . . ?
Ir1 C2 C3 C28 -145.2(5) . . . . ?
Ir1 C2 C26 Li1A -150.5(17) . . . . ?
Ir1 C2 C26 C25 -73.8(9) . . . . ?
Ir1 C2 C26 C27 139.2(6) . . . . ?
Ir1 C7 C8 C17 -102.0(9) . . . . ?
Ir1 C7 C15 C16 -12.7(10) . . . . ?
Ir1 C8 C17 C18 -35.9(9) . . . . ?
Ir1 C9 C10 C18 106.0(9) . . . . ?
Ir1 C9 C16 C15 -35.8(9) . . . . ?
Ir1 C10 C18 C17 -11.0(9) . . . . ?
Ir2 C3 C4 C5 118.5(7) . . . . ?
Ir2 C3 C4 Li1A 169.4(14) . . . . ?
Ir2 C3 C4 Li1B -179(3) . . . . ?
Ir2 C3 C4 C31 -116.9(7) . . . . ?
Ir2 C3 C28 Li1A 153.6(17) . . . . ?
Ir2 C3 C28 Li1B 139(2) . . . . ?
Ir2 C3 C28 C27 -138.4(6) . . . . ?
Ir2 C3 C28 C29 72.6(9) . . . . ?
Ir2 C4 C5 C6 76.7(9) . . . . ?
Ir2 C4 C5 Li1A 130.5(15) . . . . ?
Ir2 C4 C5 Li1B 143(2) . . . . ?
Ir2 C4 C5 C33 -136.2(6) . . . . ?
Ir2 C4 C31 Li1B -143(2) . . . . ?
Ir2 C4 C31 C30 -77.7(10) . . . . ?
Ir2 C4 C31 C32 136.7(6) . . . . ?
Ir2 C11 C12 C21 104.1(9) . . . . ?
Ir2 C11 C19 C20 10.4(11) . . . . ?
Ir2 C12 C21 C22 34.9(11) . . . . ?
Ir2 C13 C14 C22 -106.1(9) . . . . ?
Ir2 C13 C20 C19 34.0(10) . . . . ?
Ir2 C14 C22 C21 12.7(10) . . . . ?
C1 C2 C3 Ir2 -82.4(8) . . . . ?
C1 C2 C3 C4 -0.2(11) . . . . ?
C1 C2 C3 Li1A 61.5(13) . . . . ?
C1 C2 C3 Li1B 60(2) . . . . ?
C1 C2 C3 C28 132.0(7) . . . . ?
C1 C2 C26 Li1A -68.5(17) . . . . ?
C1 C2 C26 C25 8.3(11) . . . . ?
C1 C2 C26 C27 -138.8(7) . . . . ?
C1 C6 C36 C35 151.9(7) . . . . ?
C1 C6 C36 C37 6.3(9) . . . . ?
C1 C23 C24 C25 7.1(12) . . . . ?
C1 C23 C24 C40 145.8(8) . . . . ?
C1 C23 C37 C36 -7.6(9) . . . . ?
C1 C23 C37 C38 -150.9(7) . . . . ?
C2 C1 C6 C5 6.0(11) . . . . ?
C2 C1 C6 Li1A -50.5(15) . . . . ?
C2 C1 C6 Li1B -43.3(18) . . . . ?
C2 C1 C6 C36 -142.2(7) . . . . ?
C2 C1 C23 Li1A 59.8(12) . . . . ?
C2 C1 C23 C24 -6.1(11) . . . . ?
C2 C1 C23 C37 141.6(7) . . . . ?
C2 C3 C4 Ir2 -112.7(7) . . . . ?
C2 C3 C4 C5 5.8(11) . . . . ?
C2 C3 C4 Li1A 56.7(15) . . . . ?
C2 C3 C4 Li1B 68(3) . . . . ?
C2 C3 C4 C31 130.4(8) . . . . ?
C2 C3 C28 Li1A -63.4(17) . . . . ?
C2 C3 C28 Li1B -78(2) . . . . ?
C2 C3 C28 C27 4.6(8) . . . . ?
C2 C3 C28 C29 -144.4(8) . . . . ?
C2 C26 C27 Li1A 59.4(13) . . . . ?
C2 C26 C27 Li1B 54.8(16) . . . . ?
C2 C26 C27 C28 6.0(9) . . . . ?
C2 C26 C27 C44 151.9(7) . . . . ?
C3 C2 C26 Li1A 67.2(17) . . . . ?
C3 C2 C26 C25 144.0(7) . . . . ?
C3 C2 C26 C27 -3.1(9) . . . . ?
C3 C4 C5 C6 -5.7(11) . . . . ?
C3 C4 C5 Li1A 48.0(15) . . . . ?
C3 C4 C5 Li1B 61(2) . . . . ?
C3 C4 C5 C33 141.3(7) . . . . ?
C3 C4 C31 Li1B -60(2) . . . . ?
C3 C4 C31 C30 4.9(12) . . . . ?
C3 C4 C31 C32 -140.8(7) . . . . ?
C3 C28 C29 Li1B 59(2) . . . . ?
C3 C28 C29 C30 9.6(12) . . . . ?
C3 C28 C29 C46 147.1(8) . . . . ?
C4 C3 C28 Li1A 70.7(17) . . . . ?
C4 C3 C28 Li1B 56(2) . . . . ?
C4 C3 C28 C27 138.7(7) . . . . ?
C4 C3 C28 C29 -10.3(11) . . . . ?
C4 C5 C6 C1 -0.3(12) . . . . ?
C4 C5 C6 Li1A 54.3(12) . . . . ?
C4 C5 C6 Li1B 57.3(19) . . . . ?
C4 C5 C6 C36 144.6(8) . . . . ?
C4 C5 C33 Li1B -64(2) . . . . ?
C4 C5 C33 C32 -6.1(9) . . . . ?
C4 C5 C33 C34 -151.2(7) . . . . ?
C4 C31 C32 Li1B 64(2) . . . . ?
C4 C31 C32 C33 6.4(9) . . . . ?
C4 C31 C32 C50 150.6(8) . . . . ?
C5 C4 C31 Li1B 71(2) . . . . ?
C5 C4 C31 C30 136.0(8) . . . . ?
C5 C4 C31 C32 -9.6(9) . . . . ?
C5 C6 C36 C35 2.5(12) . . . . ?
C5 C6 C36 C37 -143.0(7) . . . . ?
C5 C33 C34 C35 1.7(12) . . . . ?
C5 C33 C34 C52 139.5(8) . . . . ?
C6 C1 C2 Ir1 -118.3(7) . . . . ?
C6 C1 C2 C3 -5.6(11) . . . . ?
C6 C1 C2 Li1A 53.7(17) . . . . ?
C6 C1 C2 Li1B 43.9(19) . . . . ?
C6 C1 C2 C26 123.1(8) . . . . ?
C6 C1 C23 Li1A -70.9(11) . . . . ?
C6 C1 C23 C24 -136.7(8) . . . . ?
C6 C1 C23 C37 11.0(8) . . . . ?
C6 C5 C33 Li1B 84(2) . . . . ?
C6 C5 C33 C32 142.7(8) . . . . ?
C6 C5 C33 C34 -2.4(12) . . . . ?
C6 C36 C37 C23 0.7(9) . . . . ?
C6 C36 C37 C38 144.2(8) . . . . ?
Li1A C1 C2 Ir1 -172.1(16) . . . . ?
Li1A C1 C2 C3 -59.3(17) . . . . ?
Li1A C1 C2 C26 69.3(17) . . . . ?
Li1A C1 C6 C5 56.5(16) . . . . ?
Li1A C1 C6 C36 -91.7(15) . . . . ?
Li1A C1 C23 C24 -65.8(13) . . . . ?
Li1A C1 C23 C37 81.8(12) . . . . ?
Li1A C2 C3 Ir2 -143.9(12) . . . . ?
Li1A C2 C3 C4 -61.7(13) . . . . ?
Li1A C2 C3 C28 70.5(12) . . . . ?
Li1A C2 C26 C25 76.8(17) . . . . ?
Li1A C2 C26 C27 -70.3(17) . . . . ?
Li1A C3 C4 Ir2 -169.4(14) . . . . ?
Li1A C3 C4 C5 -50.9(15) . . . . ?
Li1A C3 C4 C31 73.7(16) . . . . ?
Li1A C3 C28 C27 68.0(17) . . . . ?
Li1A C3 C28 C29 -81.0(18) . . . . ?
Li1A C4 C5 C6 -53.8(15) . . . . ?
Li1A C4 C5 C33 93.3(15) . . . . ?
Li1A C4 C31 C30 65.6(12) . . . . ?
Li1A C4 C31 C32 -80.1(11) . . . . ?
Li1A C5 C6 C1 -54.6(12) . . . . ?
Li1A C5 C6 C36 90.2(12) . . . . ?
Li1A C5 C33 C32 68.9(15) . . . . ?
Li1A C5 C33 C34 -76.2(16) . . . . ?
Li1A C6 C36 C35 79.6(17) . . . . ?
Li1A C6 C36 C37 -66.0(16) . . . . ?
Li1A C23 C24 C25 -46.0(11) . . . . ?
Li1A C23 C24 C40 92.8(11) . . . . ?
Li1A C23 C37 C36 52.5(12) . . . . ?
Li1A C23 C37 C38 -90.8(13) . . . . ?
Li1A C26 C27 C28 -53.4(14) . . . . ?
Li1A C26 C27 C44 92.4(14) . . . . ?
Li1A C27 C28 C3 -59.0(13) . . . . ?
Li1A C27 C28 C29 91.9(13) . . . . ?
Li1A C27 C44 C43 67.3(17) . . . . ?
Li1A C27 C44 C45 -70.6(17) . . . . ?
Li1A C28 C29 C30 -55.2(14) . . . . ?
Li1A C28 C29 C46 82.3(14) . . . . ?
Li1B C2 C3 Ir2 -143(2) . . . . ?
Li1B C2 C3 C4 -60(2) . . . . ?
Li1B C2 C3 C28 72(2) . . . . ?
Li1B C2 C26 C25 87(2) . . . . ?
Li1B C2 C26 C27 -60(2) . . . . ?
Li1B C3 C4 Ir2 179(3) . . . . ?
Li1B C3 C4 C5 -62(3) . . . . ?
Li1B C3 C4 C31 62(3) . . . . ?
Li1B C3 C28 C27 83(2) . . . . ?
Li1B C3 C28 C29 -66(2) . . . . ?
Li1B C4 C5 C6 -67(2) . . . . ?
Li1B C4 C5 C33 81(2) . . . . ?
Li1B C4 C31 C30 65(2) . . . . ?
Li1B C4 C31 C32 -80(2) . . . . ?
Li1B C5 C6 C1 -58(2) . . . . ?
Li1B C5 C6 C36 87.3(19) . . . . ?
Li1B C5 C33 C32 58(2) . . . . ?
Li1B C5 C33 C34 -87(2) . . . . ?
Li1B C6 C36 C35 67(2) . . . . ?
Li1B C6 C36 C37 -78(2) . . . . ?
Li1B C27 C28 C3 -67(2) . . . . ?
Li1B C27 C28 C29 84(2) . . . . ?
Li1B C27 C44 C43 80(2) . . . . ?
Li1B C27 C44 C45 -58(2) . . . . ?
Li1B C28 C29 C30 -49(2) . . . . ?
Li1B C28 C29 C46 89(2) . . . . ?
Li1B C29 C30 C31 -46.2(19) . . . . ?
Li1B C29 C30 C48 98.7(18) . . . . ?
Li1B C29 C46 C45 67(2) . . . . ?
Li1B C29 C46 C47 -76(2) . . . . ?
Li1B C30 C31 C4 -57(2) . . . . ?
Li1B C30 C31 C32 86(2) . . . . ?
Li1B C30 C48 C47 76.5(19) . . . . ?
Li1B C30 C48 C49 -66.9(19) . . . . ?
Li1B C31 C32 C33 -58(2) . . . . ?
Li1B C31 C32 C50 86(2) . . . . ?
Li1B C32 C33 C5 -48.7(17) . . . . ?
Li1B C32 C33 C34 97.0(17) . . . . ?
Li1B C32 C50 C49 59(2) . . . . ?
Li1B C32 C50 C51 -79(2) . . . . ?
Li1B C33 C34 C35 -59(2) . . . . ?
Li1B C33 C34 C52 79(2) . . . . ?
C7 C8 C17 C18 43.5(12) . . . . ?
C7 C15 C16 C9 31.8(11) . . . . ?
C8 C7 C15 C16 -96.3(10) . . . . ?
C8 C17 C18 C10 31.0(11) . . . . ?
C9 C10 C18 C17 -94.5(11) . . . . ?
C10 C9 C16 C15 45.8(12) . . . . ?
C11 C12 C21 C22 -44.7(13) . . . . ?
C11 C19 C20 C13 -29.4(12) . . . . ?
C12 C11 C19 C20 93.9(11) . . . . ?
C12 C21 C22 C14 -31.0(12) . . . . ?
C13 C14 C22 C21 95.4(11) . . . . ?
C14 C13 C20 C19 -47.6(12) . . . . ?
C15 C7 C8 Ir1 107.9(8) . . . . ?
C15 C7 C8 C17 5.9(14) . . . . ?
C16 C9 C10 Ir1 -103.5(9) . . . . ?
C16 C9 C10 C18 2.5(14) . . . . ?
C19 C11 C12 Ir2 -108.3(9) . . . . ?
C19 C11 C12 C21 -4.2(14) . . . . ?
C20 C13 C14 Ir2 102.8(9) . . . . ?
C20 C13 C14 C22 -3.3(15) . . . . ?
C23 C1 C2 Ir1 117.1(7) . . . . ?
C23 C1 C2 C3 -130.1(8) . . . . ?
C23 C1 C2 Li1A -70.8(17) . . . . ?
C23 C1 C2 Li1B -80.6(19) . . . . ?
C23 C1 C2 C26 -1.5(10) . . . . ?
C23 C1 C6 C5 137.8(8) . . . . ?
C23 C1 C6 Li1A 81.3(15) . . . . ?
C23 C1 C6 Li1B 88.4(18) . . . . ?
C23 C1 C6 C36 -10.5(8) . . . . ?
C23 C24 C25 C26 -0.2(12) . . . . ?
C23 C24 C25 C42 143.6(8) . . . . ?
C23 C24 C40 C39 0.6(12) . . . . ?
C23 C24 C40 C41 -143.4(8) . . . . ?
C23 C37 C38 C39 1.1(12) . . . . ?
C23 C37 C38 C55 138.9(8) . . . . ?
C24 C23 C37 C36 141.5(7) . . . . ?
C24 C23 C37 C38 -1.8(11) . . . . ?
C24 C25 C26 C2 -7.7(11) . . . . ?
C24 C25 C26 Li1A 54.2(13) . . . . ?
C24 C25 C26 C27 136.5(8) . . . . ?
C24 C25 C42 C41 0.4(9) . . . . ?
C24 C25 C42 C43 -142.4(8) . . . . ?
C24 C40 C41 C42 0.6(9) . . . . ?
C24 C40 C41 C59 143.0(8) . . . . ?
C25 C24 C40 C39 143.6(8) . . . . ?
C25 C24 C40 C41 -0.4(9) . . . . ?
C25 C26 C27 Li1A -89.1(14) . . . . ?
C25 C26 C27 Li1B -93.8(17) . . . . ?
C25 C26 C27 C28 -142.5(7) . . . . ?
C25 C26 C27 C44 3.3(11) . . . . ?
C25 C42 C43 C44 -0.2(11) . . . . ?
C25 C42 C43 C61 138.0(8) . . . . ?
C26 C2 C3 Ir2 144.7(5) . . . . ?
C26 C2 C3 C4 -133.1(7) . . . . ?
C26 C2 C3 Li1A -71.4(12) . . . . ?
C26 C2 C3 Li1B -73(2) . . . . ?
C26 C2 C3 C28 -0.9(8) . . . . ?
C26 C25 C42 C41 144.1(7) . . . . ?
C26 C25 C42 C43 1.3(12) . . . . ?
C26 C27 C28 C3 -6.7(9) . . . . ?
C26 C27 C28 Li1A 52.3(13) . . . . ?
C26 C27 C28 Li1B 60(2) . . . . ?
C26 C27 C28 C29 144.2(7) . . . . ?
C26 C27 C44 C43 -2.3(11) . . . . ?
C26 C27 C44 C45 -140.2(8) . . . . ?
C27 C28 C29 Li1B -88(2) . . . . ?
C27 C28 C29 C30 -137.2(8) . . . . ?
C27 C28 C29 C46 0.2(11) . . . . ?
C27 C44 C45 C46 -0.1(12) . . . . ?
C27 C44 C45 C62 143.0(8) . . . . ?
C28 C3 C4 Ir2 119.8(7) . . . . ?
C28 C3 C4 C5 -121.7(8) . . . . ?
C28 C3 C4 Li1A -70.8(15) . . . . ?
C28 C3 C4 Li1B -59(3) . . . . ?
C28 C3 C4 C31 2.9(11) . . . . ?
C28 C27 C44 C43 139.2(8) . . . . ?
C28 C27 C44 C45 1.3(11) . . . . ?
C28 C29 C30 Li1B 45.0(18) . . . . ?
C28 C29 C30 C31 -1.1(12) . . . . ?
C28 C29 C30 C48 143.7(8) . . . . ?
C28 C29 C46 C45 0.9(12) . . . . ?
C28 C29 C46 C47 -142.2(8) . . . . ?
C29 C30 C31 C4 -6.0(13) . . . . ?
C29 C30 C31 Li1B 51(2) . . . . ?
C29 C30 C31 C32 136.9(8) . . . . ?
C29 C30 C48 C47 -1.0(9) . . . . ?
C29 C30 C48 C49 -144.4(8) . . . . ?
C29 C46 C47 C48 0.2(9) . . . . ?
C29 C46 C47 C64 144.0(8) . . . . ?
C30 C29 C46 C45 142.3(8) . . . . ?
C30 C29 C46 C47 -0.8(9) . . . . ?
C30 C31 C32 Li1B -83(2) . . . . ?
C30 C31 C32 C33 -140.7(8) . . . . ?
C30 C31 C32 C50 3.6(12) . . . . ?
C30 C48 C49 C50 1.9(12) . . . . ?
C30 C48 C49 C66 138.4(8) . . . . ?
C31 C4 C5 C6 -137.5(8) . . . . ?
C31 C4 C5 Li1A -83.8(15) . . . . ?
C31 C4 C5 Li1B -71(2) . . . . ?
C31 C4 C5 C33 9.5(9) . . . . ?
C31 C30 C48 C47 143.5(8) . . . . ?
C31 C30 C48 C49 0.1(12) . . . . ?
C31 C32 C33 C5 -0.1(9) . . . . ?
C31 C32 C33 Li1B 48.5(17) . . . . ?
C31 C32 C33 C34 145.5(8) . . . . ?
C31 C32 C50 C49 -1.7(12) . . . . ?
C31 C32 C50 C51 -140.0(8) . . . . ?
C32 C33 C34 C35 -139.4(8) . . . . ?
C32 C33 C34 C52 -1.7(12) . . . . ?
C32 C50 C51 C52 -0.2(12) . . . . ?
C32 C50 C51 C67 142.8(8) . . . . ?
C33 C5 C6 C1 -144.5(8) . . . . ?
C33 C5 C6 Li1A -89.9(12) . . . . ?
C33 C5 C6 Li1B -87.0(19) . . . . ?
C33 C5 C6 C36 0.3(11) . . . . ?
C33 C32 C50 C49 138.0(8) . . . . ?
C33 C32 C50 C51 -0.2(12) . . . . ?
C33 C34 C35 C36 1.1(12) . . . . ?
C33 C34 C35 C54 141.8(8) . . . . ?
C33 C34 C52 C51 1.2(12) . . . . ?
C33 C34 C52 C53 -142.2(8) . . . . ?
C34 C35 C36 C6 -3.2(12) . . . . ?
C34 C35 C36 C37 138.6(8) . . . . ?
C34 C35 C54 C53 0.6(9) . . . . ?
C34 C35 C54 C55 -142.1(8) . . . . ?
C34 C52 C53 C54 0.5(9) . . . . ?
C34 C52 C53 C69 142.8(8) . . . . ?
C35 C34 C52 C51 143.3(8) . . . . ?
C35 C34 C52 C53 -0.1(9) . . . . ?
C35 C36 C37 C23 -145.4(7) . . . . ?
C35 C36 C37 C38 -1.9(12) . . . . ?
C35 C54 C55 C38 0.0(12) . . . . ?
C35 C54 C55 C56 138.5(8) . . . . ?
C36 C35 C54 C53 140.9(8) . . . . ?
C36 C35 C54 C55 -1.8(12) . . . . ?
C36 C37 C38 C39 -137.7(8) . . . . ?
C36 C37 C38 C55 0.0(12) . . . . ?
C37 C23 C24 C25 -137.8(8) . . . . ?
C37 C23 C24 C40 0.9(12) . . . . ?
C37 C38 C39 C40 0.4(12) . . . . ?
C37 C38 C39 C57 142.2(8) . . . . ?
C37 C38 C55 C54 0.9(12) . . . . ?
C37 C38 C55 C56 -142.4(8) . . . . ?
C38 C39 C40 C24 -1.2(12) . . . . ?
C38 C39 C40 C41 138.5(8) . . . . ?
C38 C39 C57 C56 0.3(9) . . . . ?
C38 C39 C57 C58 -141.7(8) . . . . ?
C38 C55 C56 C57 0.2(9) . . . . ?
C38 C55 C56 C70 143.0(8) . . . . ?
C39 C38 C55 C54 143.3(8) . . . . ?
C39 C38 C55 C56 0.0(9) . . . . ?
C39 C40 C41 C42 -143.3(8) . . . . ?
C39 C40 C41 C59 -0.9(12) . . . . ?
C39 C57 C58 C59 -0.7(12) . . . . ?
C39 C57 C58 C72 137.9(8) . . . . ?
C40 C24 C25 C26 -143.7(7) . . . . ?
C40 C24 C25 C42 0.0(9) . . . . ?
C40 C39 C57 C56 141.8(8) . . . . ?
C40 C39 C57 C58 -0.2(12) . . . . ?
C40 C41 C42 C25 -0.6(9) . . . . ?
C40 C41 C42 C43 142.5(8) . . . . ?
C40 C41 C59 C58 0.0(12) . . . . ?
C40 C41 C59 C60 -137.8(8) . . . . ?
C41 C42 C43 C44 -138.4(8) . . . . ?
C41 C42 C43 C61 -0.2(12) . . . . ?
C41 C59 C60 C61 -0.3(12) . . . . ?
C41 C59 C60 C73 142.1(8) . . . . ?
C42 C25 C26 C2 -147.1(7) . . . . ?
C42 C25 C26 Li1A -85.1(13) . . . . ?
C42 C25 C26 C27 -2.8(11) . . . . ?
C42 C41 C59 C58 138.3(8) . . . . ?
C42 C41 C59 C60 0.6(12) . . . . ?
C42 C43 C44 C27 0.7(11) . . . . ?
C42 C43 C44 C45 143.0(8) . . . . ?
C42 C43 C61 C60 0.5(12) . . . . ?
C42 C43 C61 C62 -142.2(8) . . . . ?
C43 C44 C45 C46 -142.8(8) . . . . ?
C43 C44 C45 C62 0.4(9) . . . . ?
C43 C61 C62 C45 0.3(9) . . . . ?
C43 C61 C62 C63 141.2(8) . . . . ?
C44 C27 C28 C3 -152.3(7) . . . . ?
C44 C27 C28 Li1A -93.3(13) . . . . ?
C44 C27 C28 Li1B -85(2) . . . . ?
C44 C27 C28 C29 -1.4(11) . . . . ?
C44 C43 C61 C60 142.6(8) . . . . ?
C44 C43 C61 C62 -0.1(9) . . . . ?
C44 C45 C46 C29 -1.0(12) . . . . ?
C44 C45 C46 C47 138.1(8) . . . . ?
C44 C45 C62 C61 -0.4(9) . . . . ?
C44 C45 C62 C63 -142.2(8) . . . . ?
C45 C46 C47 C48 -143.0(8) . . . . ?
C45 C46 C47 C64 0.8(12) . . . . ?
C45 C62 C63 C64 -1.0(12) . . . . ?
C45 C62 C63 C74 137.8(8) . . . . ?
C46 C29 C30 Li1B -97.5(18) . . . . ?
C46 C29 C30 C31 -143.7(8) . . . . ?
C46 C29 C30 C48 1.1(9) . . . . ?
C46 C45 C62 C61 142.6(8) . . . . ?
C46 C45 C62 C63 0.8(12) . . . . ?
C46 C47 C48 C30 0.5(9) . . . . ?
C46 C47 C48 C49 143.3(8) . . . . ?
C46 C47 C64 C63 -1.0(12) . . . . ?
C46 C47 C64 C65 -138.6(8) . . . . ?
C47 C48 C49 C50 -137.4(8) . . . . ?
C47 C48 C49 C66 -0.8(12) . . . . ?
C47 C64 C65 C66 -0.1(12) . . . . ?
C47 C64 C65 C75 142.7(8) . . . . ?
C48 C30 C31 C4 -145.7(8) . . . . ?
C48 C30 C31 Li1B -89(2) . . . . ?
C48 C30 C31 C32 -2.7(12) . . . . ?
C48 C47 C64 C63 137.7(8) . . . . ?
C48 C47 C64 C65 0.0(12) . . . . ?
C48 C49 C50 C32 -1.0(13) . . . . ?
C48 C49 C50 C51 141.0(8) . . . . ?
C48 C49 C66 C65 0.7(12) . . . . ?
C48 C49 C66 C67 -141.3(8) . . . . ?
C49 C50 C51 C52 -142.8(8) . . . . ?
C49 C50 C51 C67 0.2(9) . . . . ?
C49 C66 C67 C51 0.0(10) . . . . ?
C49 C66 C67 C68 142.4(8) . . . . ?
C50 C32 C33 C5 -144.4(8) . . . . ?
C50 C32 C33 Li1B -95.8(17) . . . . ?
C50 C32 C33 C34 1.2(12) . . . . ?
C50 C49 C66 C65 142.2(8) . . . . ?
C50 C49 C66 C67 0.1(9) . . . . ?
C50 C51 C52 C34 -0.3(12) . . . . ?
C50 C51 C52 C53 138.3(8) . . . . ?
C50 C51 C67 C66 -0.2(9) . . . . ?
C50 C51 C67 C68 -143.3(8) . . . . ?
C51 C52 C53 C54 -142.4(8) . . . . ?
C51 C52 C53 C69 -0.1(12) . . . . ?
C51 C67 C68 C69 0.1(12) . . . . ?
C51 C67 C68 C76 138.6(8) . . . . ?
C52 C34 C35 C36 -141.0(8) . . . . ?
C52 C34 C35 C54 -0.3(9) . . . . ?
C52 C51 C67 C66 143.1(8) . . . . ?
C52 C51 C67 C68 0.0(12) . . . . ?
C52 C53 C54 C35 -0.6(9) . . . . ?
C52 C53 C54 C55 142.3(8) . . . . ?
C52 C53 C69 C68 0.2(12) . . . . ?
C52 C53 C69 C70 -138.7(8) . . . . ?
C53 C54 C55 C38 -138.6(8) . . . . ?
C53 C54 C55 C56 0.0(12) . . . . ?
C53 C69 C70 C56 1.1(12) . . . . ?
C53 C69 C70 C71 142.4(8) . . . . ?
C54 C35 C36 C6 -139.0(8) . . . . ?
C54 C35 C36 C37 2.8(12) . . . . ?
C54 C53 C69 C68 137.8(8) . . . . ?
C54 C53 C69 C70 -1.0(12) . . . . ?
C54 C55 C56 C57 -142.7(8) . . . . ?
C54 C55 C56 C70 0.1(12) . . . . ?
C55 C38 C39 C40 -142.0(8) . . . . ?
C55 C38 C39 C57 -0.2(9) . . . . ?
C55 C56 C57 C39 -0.3(9) . . . . ?
C55 C56 C57 C58 141.8(8) . . . . ?
C55 C56 C70 C69 -0.6(12) . . . . ?
C55 C56 C70 C71 -137.7(8) . . . . ?
C56 C57 C58 C59 -138.3(8) . . . . ?
C56 C57 C58 C72 0.3(12) . . . . ?
C56 C70 C71 C72 -0.4(12) . . . . ?
C56 C70 C71 C76 142.7(8) . . . . ?
C57 C39 C40 C24 -138.7(8) . . . . ?
C57 C39 C40 C41 1.0(12) . . . . ?
C57 C56 C70 C69 137.6(9) . . . . ?
C57 C56 C70 C71 0.5(12) . . . . ?
C57 C58 C59 C41 0.8(12) . . . . ?
C57 C58 C59 C60 143.3(8) . . . . ?
C57 C58 C72 C71 -0.3(12) . . . . ?
C57 C58 C72 C73 -143.3(8) . . . . ?
C58 C59 C60 C61 -142.3(8) . . . . ?
C58 C59 C60 C73 0.1(9) . . . . ?
C58 C72 C73 C60 0.2(9) . . . . ?
C58 C72 C73 C74 142.5(8) . . . . ?
C59 C41 C42 C25 -143.5(8) . . . . ?
C59 C41 C42 C43 -0.3(12) . . . . ?
C59 C58 C72 C71 142.9(8) . . . . ?
C59 C58 C72 C73 -0.2(9) . . . . ?
C59 C60 C61 C43 -0.2(12) . . . . ?
C59 C60 C61 C62 138.4(8) . . . . ?
C59 C60 C73 C72 -0.2(9) . . . . ?
C59 C60 C73 C74 -142.4(8) . . . . ?
C60 C61 C62 C45 -142.1(8) . . . . ?
C60 C61 C62 C63 -1.2(12) . . . . ?
C60 C73 C74 C63 0.3(12) . . . . ?
C60 C73 C74 C75 138.0(8) . . . . ?
C61 C43 C44 C27 -142.5(8) . . . . ?
C61 C43 C44 C45 -0.2(9) . . . . ?
C61 C60 C73 C72 142.0(8) . . . . ?
C61 C60 C73 C74 -0.1(12) . . . . ?
C61 C62 C63 C64 -137.5(8) . . . . ?
C61 C62 C63 C74 1.3(12) . . . . ?
C62 C45 C46 C29 -139.8(8) . . . . ?
C62 C45 C46 C47 -0.8(12) . . . . ?
C62 C63 C64 C47 1.1(12) . . . . ?
C62 C63 C64 C65 142.4(8) . . . . ?
C62 C63 C74 C73 -0.9(12) . . . . ?
C62 C63 C74 C75 -143.4(8) . . . . ?
C63 C64 C65 C66 -142.6(8) . . . . ?
C63 C64 C65 C75 0.2(9) . . . . ?
C63 C74 C75 C65 0.2(9) . . . . ?
C63 C74 C75 C76 143.0(8) . . . . ?
C64 C47 C48 C30 -142.3(8) . . . . ?
C64 C47 C48 C49 0.5(12) . . . . ?
C64 C63 C74 C73 142.3(8) . . . . ?
C64 C63 C74 C75 -0.1(9) . . . . ?
C64 C65 C66 C49 -0.3(12) . . . . ?
C64 C65 C66 C67 137.1(8) . . . . ?
C64 C65 C75 C74 -0.2(9) . . . . ?
C64 C65 C75 C76 -142.9(8) . . . . ?
C65 C66 C67 C51 -141.4(8) . . . . ?
C65 C66 C67 C68 1.0(12) . . . . ?
C65 C75 C76 C68 0.2(12) . . . . ?
C65 C75 C76 C71 137.9(8) . . . . ?
C66 C49 C50 C32 -142.3(8) . . . . ?
C66 C49 C50 C51 -0.2(9) . . . . ?
C66 C65 C75 C74 143.2(8) . . . . ?
C66 C65 C75 C76 0.5(12) . . . . ?
C66 C67 C68 C69 -138.7(8) . . . . ?
C66 C67 C68 C76 -0.2(12) . . . . ?
C67 C51 C52 C34 -138.5(8) . . . . ?
C67 C51 C52 C53 0.1(12) . . . . ?
C67 C68 C69 C53 -0.2(12) . . . . ?
C67 C68 C69 C70 142.9(8) . . . . ?
C67 C68 C76 C71 -142.8(8) . . . . ?
C67 C68 C76 C75 -0.4(12) . . . . ?
C68 C69 C70 C56 -142.2(8) . . . . ?
C68 C69 C70 C71 -0.8(9) . . . . ?
C69 C53 C54 C35 -142.4(8) . . . . ?
C69 C53 C54 C55 0.5(12) . . . . ?
C69 C68 C76 C71 0.3(9) . . . . ?
C69 C68 C76 C75 142.7(8) . . . . ?
C69 C70 C71 C72 -142.2(8) . . . . ?
C69 C70 C71 C76 1.0(9) . . . . ?
C70 C56 C57 C39 -142.6(8) . . . . ?
C70 C56 C57 C58 -0.4(12) . . . . ?
C70 C71 C72 C58 0.3(12) . . . . ?
C70 C71 C72 C73 138.8(8) . . . . ?
C70 C71 C76 C68 -0.8(9) . . . . ?
C70 C71 C76 C75 -142.9(8) . . . . ?
C71 C72 C73 C60 -142.5(8) . . . . ?
C71 C72 C73 C74 -0.2(12) . . . . ?
C72 C58 C59 C41 -142.5(8) . . . . ?
C72 C58 C59 C60 0.0(9) . . . . ?
C72 C71 C76 C68 142.6(8) . . . . ?
C72 C71 C76 C75 0.4(12) . . . . ?
C72 C73 C74 C63 -137.6(8) . . . . ?
C72 C73 C74 C75 0.0(12) . . . . ?
C73 C60 C61 C43 -138.1(8) . . . . ?
C73 C60 C61 C62 0.5(12) . . . . ?
C73 C74 C75 C65 -142.4(8) . . . . ?
C73 C74 C75 C76 0.4(12) . . . . ?
C74 C63 C64 C47 -141.3(8) . . . . ?
C74 C63 C64 C65 0.0(9) . . . . ?
C74 C75 C76 C68 -138.3(8) . . . . ?
C74 C75 C76 C71 -0.6(12) . . . . ?
C75 C65 C66 C49 -138.5(8) . . . . ?
C75 C65 C66 C67 -1.1(12) . . . . ?
C76 C68 C69 C53 -142.7(8) . . . . ?
C76 C68 C69 C70 0.3(9) . . . . ?
C76 C71 C72 C58 -138.5(8) . . . . ?
C76 C71 C72 C73 0.0(12) . . . . ?
N1A S1A C77A F1A -60.1(11) . . . . ?
N1A S1A C77A F2A -178.6(10) . . . . ?
N1A S1A C77A F3A 60.7(11) . . . . ?
N1A S2A C78A F4A -56.4(16) . . . . ?
N1A S2A C78A F5A -173.7(11) . . . . ?
N1A S2A C78A F6A 64.1(12) . . . . ?
N1B S1B C77B F1B -66.4(19) . . . . ?
N1B S1B C77B F2B 173.8(17) . . . . ?
N1B S1B C77B F3B 52(2) . . . . ?
N1B S2B C78B F4B -148(3) . . . . ?
N1B S2B C78B F5B 89(4) . . . . ?
N1B S2B C78B F6B -34(3) . . . . ?
S1A N1A S2A O3A 150.7(15) . . . . ?
S1A N1A S2A O4A 16(2) . . . . ?
S1A N1A S2A C78A -100.1(16) . . . . ?
S1B N1B S2B O3B -170(4) . . . . ?
S1B N1B S2B O4B 52(4) . . . . ?
S1B N1B S2B C78B -62(3) . . . . ?
S2A N1A S1A O1A 164.4(15) . . . . ?
S2A N1A S1A O2A 27(2) . . . . ?
S2A N1A S1A C77A -86.1(16) . . . . ?
S2B N1B S1B O1B 129(3) . . . . ?
S2B N1B S1B O2B -11(4) . . . . ?
S2B N1B S1B C77B -112(3) . . . . ?
O1A S1A C77A F1A 53.1(12) . . . . ?
O1A S1A C77A F2A -65.5(12) . . . . ?
O1A S1A C77A F3A 173.9(11) . . . . ?
O1B S1B C77B F1B 68(3) . . . . ?
O1B S1B C77B F2B -52(3) . . . . ?
O1B S1B C77B F3B -174(2) . . . . ?
O2A S1A C77A F1A 176.8(12) . . . . ?
O2A S1A C77A F2A 58.3(12) . . . . ?
O2A S1A C77A F3A -62.3(12) . . . . ?
O2B S1B C77B F1B -176.8(17) . . . . ?
O2B S1B C77B F2B 63.4(19) . . . . ?
O2B S1B C77B F3B -58.6(19) . . . . ?
O3A S2A C78A F4A 56.1(17) . . . . ?
O3A S2A C78A F5A -61.3(13) . . . . ?
O3A S2A C78A F6A 176.5(12) . . . . ?
O3B S2B C78B F4B -43(5) . . . . ?
O3B S2B C78B F5B -165(5) . . . . ?
O3B S2B C78B F6B 71(4) . . . . ?
O4A S2A C78A F4A 179.2(16) . . . . ?
O4A S2A C78A F5A 61.9(14) . . . . ?
O4A S2A C78A F6A -60.3(13) . . . . ?
O4B S2B C78B F4B 96(3) . . . . ?
O4B S2B C78B F5B -27(4) . . . . ?
O4B S2B C78B F6B -150(3) . . . . ?
Cl1A C79A C80A Cl3A 61(4) . . . . ?
Cl1A C79A C80A Cl4A -60(3) . . . . ?
Cl1B C79B C80B Cl3B 65(4) . . . . ?
Cl1B C79B C80B Cl4B -56(5) . . . . ?
Cl2A C79A C80A Cl3A -173(3) . . . . ?
Cl2A C79A C80A Cl4A 66(3) . . . . ?
Cl2B C79B C80B Cl3B -174.2(18) . . . . ?
Cl2B C79B C80B Cl4B 64(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
# start Validation Reply Form
_vrf_PLAT972_IrI_complex_3       
;
PROBLEM: Check Calcd Resid. Dens.  0.79Ang From I1             -3.85 eA-3  
RESPONSE: These level A and B alerts are possibly caused by insufficient
absorption correction of the heavy iodine atom I1, which produces artificial
density minima close to I1.
;
# end Validation Reply Form

#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,1,2,2-tetrachloroethane/diethyl ether'
