#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:48:04 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134108.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134108
loop_
_publ_author_name
'Fukushi, Chinari'
'Komuro, Takashi'
'Hashimoto, Hisako'
_publ_section_title
;
 Dinuclear iridium complexes ligated by lithium-ion endohedral fullerene
 Li⁺@C₆₀.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              2273
_journal_page_last               2276
_journal_paper_doi               10.1039/d4cc05485g
_journal_volume                  61
_journal_year                    2025
_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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-10-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                115.334(3)
_cell_angle_beta                 98.0777(16)
_cell_angle_gamma                92.7062(16)
_cell_formula_units_Z            2
_cell_length_a                   13.6564(2)
_cell_length_b                   14.5752(4)
_cell_length_c                   15.8044(4)
_cell_measurement_reflns_used    28925
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.7370
_cell_measurement_theta_min      1.9870
_cell_volume                     2794.71(13)
_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
;
'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)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini II'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50708
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.040
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    5.205
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57276
_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_crystal_colour            black
_exptl_crystal_density_diffrn    2.195
_exptl_crystal_description       prism
_exptl_crystal_F_000             1780
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,1,2,2-tetrachloroethane/diethyl ether'
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.100
_refine_diff_density_max         3.163
_refine_diff_density_min         -2.026
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         12686
_refine_ls_number_restraints     182
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0362
_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)+(0.0460P)²+20.6009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10959
_reflns_number_total             12686
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05485g2.cif
_cod_data_source_block           IrCl_complex_1
_cod_depositor_comments
'Adding full bibliography for 7134108--7134110.cif.'
_cod_database_code               7134108
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.356
_shelx_estimated_absorpt_t_max   0.624
_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
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
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'
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_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_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) . . . . ?
