#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:48:04 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134110.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_7134110
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 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
_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
_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)
;
_audit_update_record
;
2024-10-10 deposited with the CCDC.	2024-11-29 downloaded from the CCDC.
;
_cell_angle_alpha                115.704(2)
_cell_angle_beta                 97.1726(18)
_cell_angle_gamma                93.7882(18)
_cell_formula_units_Z            2
_cell_length_a                   13.6521(3)
_cell_length_b                   14.7289(3)
_cell_length_c                   16.0559(3)
_cell_measurement_reflns_used    18403
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.2810
_cell_measurement_theta_min      2.0670
_cell_volume                     2860.07(12)
_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)'
_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_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
_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_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.357
_exptl_crystal_description       plate
_exptl_crystal_F_000             1924
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,1,2,2-tetrachloroethane/diethyl ether'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.445
_refine_diff_density_min         -3.933
_refine_diff_density_rms         0.212
_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_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0432
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8590
_reflns_number_total             10156
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05485g2.cif
_cod_data_source_block           IrI_complex_3
_cod_depositor_comments
'Adding full bibliography for 7134108--7134110.cif.'
_cod_original_cell_volume        2860.07(11)
_cod_database_code               7134110
_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_max   0.751
_shelx_estimated_absorpt_t_min   0.463
_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)
;
_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
;
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 0.37902(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
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'
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_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_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) . . . . ?
