#------------------------------------------------------------------------------
#$Date: 2025-03-04 20:48:04 +0200 (Tue, 04 Mar 2025) $
#$Revision: 298070 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/41/7134109.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_7134109
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 Br2 Ir2 Li, C2 F6 N O4 S2, C2 H2 Cl4'
_chemical_formula_sum            'C80 H26 Br2 Cl4 F6 Ir2 Li N O4 S2'
_chemical_formula_weight         1936.10
_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                115.5674(19)
_cell_angle_beta                 97.7068(14)
_cell_angle_gamma                93.1991(13)
_cell_formula_units_Z            2
_cell_length_a                   13.6166(2)
_cell_length_b                   14.6678(3)
_cell_length_c                   15.8666(3)
_cell_measurement_reflns_used    20707
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.7190
_cell_measurement_theta_min      1.9630
_cell_volume                     2809.83(10)
_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 0.995
_diffrn_measured_fraction_theta_max 0.990
_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  0.0380
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            53901
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.030
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.504
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64856
_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    2.288
_exptl_crystal_description       plate
_exptl_crystal_F_000             1852
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: 1,1,2,2-tetrachloroethane/diethyl ether'
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.854
_refine_diff_density_min         -1.905
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     993
_refine_ls_number_reflns         12758
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0487P)²+18.2343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1020
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10224
_reflns_number_total             12758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc05485g2.cif
_cod_data_source_block           IrBr_complex_2
_cod_depositor_comments
'Adding full bibliography for 7134108--7134110.cif.'
_cod_database_code               7134109
_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   0.463
_shelx_estimated_absorpt_t_max   0.737
_oxdiff_exptl_absorpt_empirical_full_min 0.801
_oxdiff_exptl_absorpt_empirical_full_max 1.420
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.38016(2) 0.29627(2) 0.15755(2) 0.01677(7) Uani 1 1 d . . . . .
Ir2 Ir 0.42395(2) 0.55828(2) 0.31962(2) 0.01630(7) Uani 1 1 d . . . . .
Br1 Br 0.38930(5) 0.39551(5) 0.33466(5) 0.02219(14) Uani 1 1 d . . . . .
Br2 Br 0.28758(4) 0.45267(5) 0.16553(4) 0.01981(13) Uani 1 1 d . . . . .
C1 C 0.5419(4) 0.3068(4) 0.1880(4) 0.0166(12) Uani 1 1 d . . . . .
C2 C 0.5119(4) 0.3843(4) 0.1557(4) 0.0151(11) Uani 1 1 d . . . . .
C3 C 0.5312(4) 0.4985(4) 0.2264(4) 0.0144(11) Uani 1 1 d . . . . .
C4 C 0.5790(4) 0.5308(5) 0.3268(4) 0.0165(12) Uani 1 1 d . . . . .
C5 C 0.6161(4) 0.4482(5) 0.3503(4) 0.0166(12) Uani 1 1 d . . . . .
C6 C 0.5994(4) 0.3463(5) 0.2872(4) 0.0168(12) Uani 1 1 d . . . . .
Li1A Li 0.6785(19) 0.427(5) 0.207(3) 0.034(8) Uani 0.62(11) 1 d . U P A 1
Li1B Li 0.693(5) 0.471(7) 0.227(4) 0.035(12) Uani 0.38(11) 1 d . U P A 2
C7 C 0.2497(5) 0.2068(5) 0.1578(5) 0.0264(15) Uani 1 1 d . . . . .
H1 H 0.216155 0.242002 0.213677 0.032 Uiso 1 1 calc R U . . .
C66 C 0.9658(4) 0.6477(5) 0.3616(5) 0.0207(13) Uani 1 1 d . . . . .
C67 C 0.9921(5) 0.5722(5) 0.3928(4) 0.0235(14) Uani 1 1 d . . . . .
C68 C 1.0364(4) 0.4897(5) 0.3363(5) 0.0240(14) Uani 1 1 d . . . . .
C69 C 1.0068(5) 0.3880(5) 0.3248(5) 0.0242(14) Uani 1 1 d . . . . .
C70 C 1.0077(4) 0.3165(5) 0.2292(5) 0.0213(13) Uani 1 1 d . . . . .
C71 C 1.0388(4) 0.3726(5) 0.1793(5) 0.0226(13) Uani 1 1 d . . . . .
C72 C 0.9958(4) 0.3431(5) 0.0856(5) 0.0216(13) Uani 1 1 d . . . . .
C73 C 0.9695(5) 0.4187(5) 0.0544(4) 0.0228(14) Uani 1 1 d . . . . .
C74 C 0.9867(4) 0.5215(5) 0.1180(5) 0.0222(14) Uani 1 1 d . . . . .
C75 C 1.0314(4) 0.5525(5) 0.2148(5) 0.0227(14) Uani 1 1 d . . . . .
C76 C 1.0567(4) 0.4803(5) 0.2459(5) 0.0209(13) Uani 1 1 d . . . . .
N1A N 0.7465(14) 0.9436(16) 0.3375(7) 0.123(7) Uani 0.566(4) 1 d D U P B 1
N1B N 0.6755(8) 0.9634(13) 0.2978(9) 0.123(7) Uani 0.434(4) 1 d D U P B 2
S1A S 0.6785(7) 0.9868(4) 0.2801(4) 0.123(3) Uani 0.566(4) 1 d D U P B 1
S1B S 0.5801(6) 0.9017(6) 0.2322(5) 0.074(2) Uani 0.434(4) 1 d D U P B 2
S2A S 0.7654(4) 0.9874(3) 0.4488(3) 0.0573(13) Uani 0.566(4) 1 d D U P B 1
S2B S 0.7152(8) 0.9886(9) 0.4063(7) 0.195(8) Uani 0.434(4) 1 d D U P B 2
O1A O 0.7154(14) 0.9571(11) 0.1941(9) 0.099(2) Uani 0.566(4) 1 d D . P B 1
O2A O 0.6744(15) 1.0913(8) 0.3411(10) 0.099(2) Uani 0.566(4) 1 d D . P B 1
O1B O 0.5797(18) 0.7980(9) 0.1832(16) 0.099(2) Uani 0.434(4) 1 d D . P B 2
O2B O 0.5380(15) 0.9374(13) 0.1644(11) 0.099(2) Uani 0.434(4) 1 d D . P B 2
O3A O 0.8014(14) 0.9128(10) 0.4764(10) 0.099(2) Uani 0.566(4) 1 d D . P B 1
O4A O 0.6994(14) 1.0381(12) 0.5077(12) 0.099(2) Uani 0.566(4) 1 d D . P B 1
O3B O 0.6997(19) 0.8824(10) 0.3998(11) 0.099(2) Uani 0.434(4) 1 d D . P B 2
O4B O 0.728(2) 1.0627(11) 0.5044(10) 0.099(2) Uani 0.434(4) 1 d D . P B 2
C77A C 0.5569(10) 0.9090(13) 0.2491(13) 0.095(5) Uani 0.566(4) 1 d D U P B 1
C77B C 0.4778(9) 0.9525(15) 0.2921(14) 0.095(5) Uani 0.434(4) 1 d D U P B 2
C78A C 0.8793(8) 1.0748(9) 0.4760(10) 0.095(5) Uani 0.566(4) 1 d D U P B 1
C78B C 0.8518(8) 1.0006(12) 0.4084(11) 0.095(5) Uani 0.434(4) 1 d D U P B 2
F1A F 0.5166(12) 0.9213(12) 0.3243(12) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F2A F 0.5507(13) 0.8084(12) 0.1998(14) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F3A F 0.4866(13) 0.9337(12) 0.1980(12) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F1B F 0.3984(14) 0.8997(14) 0.2276(16) 0.132(4) Uani 0.434(4) 1 d D . P B 2
F2B F 0.4686(15) 1.0487(14) 0.3225(18) 0.132(4) Uani 0.434(4) 1 d D . P B 2
F3B F 0.4664(17) 0.9289(15) 0.3612(17) 0.132(4) Uani 0.434(4) 1 d D . P B 2
F4A F 0.8661(11) 1.1451(11) 0.4461(9) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F5A F 0.9525(11) 1.0252(10) 0.4363(9) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F6A F 0.9093(11) 1.1182(11) 0.5683(8) 0.111(2) Uani 0.566(4) 1 d D . P B 1
F4B F 0.8973(15) 0.9404(12) 0.4354(13) 0.132(4) Uani 0.434(4) 1 d D . P B 2
F5B F 0.8969(16) 1.0937(10) 0.4496(14) 0.132(4) Uani 0.434(4) 1 d D . P B 2
F6B F 0.8478(15) 0.9654(13) 0.3150(10) 0.132(4) Uani 0.434(4) 1 d D . P B 2
Cl1B Cl 0.0315(6) 0.9998(6) 0.1281(5) 0.0504(16) Uani 0.434(4) 1 d D . P B 2
Cl1A Cl 0.0834(14) 1.0018(8) 0.1590(7) 0.193(7) Uani 0.566(4) 1 d D U P B 1
Cl2B Cl 0.0121(6) 0.8585(4) 0.2076(4) 0.0532(16) Uani 0.434(4) 1 d D . P B 2
Cl2A Cl 0.0716(7) 0.8589(5) 0.2442(7) 0.110(3) Uani 0.566(4) 1 d D U P B 1
Cl3B Cl 0.2258(7) 1.0041(11) 0.2712(11) 0.085(3) Uani 0.434(4) 1 d D . P B 2
Cl3A Cl 0.2723(16) 0.9822(13) 0.2746(13) 0.204(7) Uani 0.566(4) 1 d D U P B 1
Cl4B Cl 0.1082(7) 1.1755(5) 0.3460(5) 0.065(2) Uani 0.434(4) 1 d D . P B 2
Cl4A Cl 0.1865(18) 1.1672(7) 0.3667(9) 0.289(11) Uani 0.566(4) 1 d D U P B 1
C8 C 0.3363(5) 0.1651(5) 0.1785(5) 0.0259(14) Uani 1 1 d . . . . .
H2 H 0.352021 0.176664 0.245996 0.031 Uiso 1 1 calc R U . . .
C9 C 0.3135(5) 0.2320(5) 0.0085(5) 0.0237(14) Uani 1 1 d . . . . .
H3 H 0.331185 0.274765 -0.023530 0.028 Uiso 1 1 calc R U . . .
C10 C 0.3867(5) 0.1734(5) 0.0178(4) 0.0205(13) Uani 1 1 d . . . . .
H4 H 0.447563 0.183350 -0.007727 0.025 Uiso 1 1 calc R U . . .
C11 C 0.3173(5) 0.6168(5) 0.4114(5) 0.0239(14) Uani 1 1 d . . . . .
H5 H 0.270302 0.562679 0.412676 0.029 Uiso 1 1 calc R U . . .
C12 C 0.4132(5) 0.6341(6) 0.4679(5) 0.0271(15) Uani 1 1 d . . . . .
H6 H 0.420494 0.589294 0.500670 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3880(5) 0.6839(5) 0.2879(5) 0.0220(13) Uani 1 1 d . . . . .
H7 H 0.397221 0.673872 0.223090 0.026 Uiso 1 1 calc R U . . .
C14 C 0.4757(5) 0.7174(5) 0.3547(5) 0.0234(14) Uani 1 1 d . . . . .
H8 H 0.536378 0.724728 0.327812 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1778(5) 0.1574(6) 0.0629(5) 0.0298(16) Uani 1 1 d . . . . .
H9 H 0.108659 0.167732 0.074245 0.036 Uiso 1 1 calc R U . . .
H10 H 0.181385 0.083143 0.032449 0.036 Uiso 1 1 calc R U . . .
C16 C 0.2022(5) 0.2019(5) -0.0043(5) 0.0286(15) Uani 1 1 d . . . . .
H11 H 0.177414 0.150879 -0.070712 0.034 Uiso 1 1 calc R U . . .
H12 H 0.167232 0.262569 0.007701 0.034 Uiso 1 1 calc R U . . .
C17 C 0.3715(6) 0.0702(5) 0.1093(5) 0.0325(16) Uani 1 1 d . . . . .
H13 H 0.329064 0.009634 0.102671 0.039 Uiso 1 1 calc R U . . .
H14 H 0.440989 0.066590 0.134515 0.039 Uiso 1 1 calc R U . . .
C18 C 0.3676(5) 0.0680(5) 0.0123(5) 0.0289(15) Uani 1 1 d . . . . .
H15 H 0.418223 0.026276 -0.019754 0.035 Uiso 1 1 calc R U . . .
H16 H 0.301095 0.034977 -0.026663 0.035 Uiso 1 1 calc R U . . .
C19 C 0.2661(5) 0.7006(6) 0.3992(5) 0.0309(16) Uani 1 1 d . . . . .
H17 H 0.289807 0.766097 0.456136 0.037 Uiso 1 1 calc R U . . .
H18 H 0.193188 0.685932 0.394465 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2860(5) 0.7115(5) 0.3113(5) 0.0300(16) Uani 1 1 d . . . . .
H19 H 0.233861 0.666752 0.256540 0.036 Uiso 1 1 calc R U . . .
H20 H 0.281403 0.782670 0.322038 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4772(6) 0.7339(6) 0.5196(5) 0.0308(16) Uani 1 1 d . . . . .
H21 H 0.545066 0.722756 0.541308 0.037 Uiso 1 1 calc R U . . .
H22 H 0.449617 0.776952 0.576480 0.037 Uiso 1 1 calc R U . . .
C22 C 0.4846(5) 0.7902(5) 0.4589(5) 0.0283(15) Uani 1 1 d . . . . .
H23 H 0.430788 0.834435 0.466947 0.034 Uiso 1 1 calc R U . . .
H24 H 0.549432 0.834375 0.480920 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6016(4) 0.2286(5) 0.1303(5) 0.0197(13) Uani 1 1 d . . . . .
C24 C 0.6219(4) 0.2200(5) 0.0446(4) 0.0192(12) Uani 1 1 d . . . . .
C25 C 0.5946(4) 0.2961(5) 0.0132(4) 0.0176(12) Uani 1 1 d . . . . .
C26 C 0.5479(4) 0.3773(5) 0.0693(4) 0.0153(11) Uani 1 1 d . . . . .
C27 C 0.5810(4) 0.4776(5) 0.0807(4) 0.0180(12) Uani 1 1 d . . . . .
C28 C 0.5771(4) 0.5502(4) 0.1757(4) 0.0160(12) Uani 1 1 d . . . . .
C29 C 0.6517(4) 0.6333(5) 0.2222(4) 0.0178(12) Uani 1 1 d . . . . .
C30 C 0.6966(5) 0.6649(5) 0.3203(4) 0.0197(13) Uani 1 1 d . . . . .
C31 C 0.6655(4) 0.6128(4) 0.3686(4) 0.0174(12) Uani 1 1 d . . . . .
C32 C 0.7395(4) 0.5891(5) 0.4273(4) 0.0183(12) Uani 1 1 d . . . . .
C33 C 0.7091(5) 0.4889(5) 0.4160(4) 0.0206(13) Uani 1 1 d . . . . .
C34 C 0.7812(4) 0.4245(5) 0.4191(4) 0.0206(13) Uani 1 1 d . . . . .
C35 C 0.7630(5) 0.3189(5) 0.3542(5) 0.0209(13) Uani 1 1 d . . . . .
C36 C 0.6740(4) 0.2813(5) 0.2886(4) 0.0184(12) Uani 1 1 d . . . . .
C37 C 0.6764(5) 0.2088(5) 0.1921(5) 0.0193(13) Uani 1 1 d . . . . .
C38 C 0.7662(5) 0.1770(5) 0.1632(5) 0.0213(13) Uani 1 1 d . . . . .
C39 C 0.7857(5) 0.1667(5) 0.0740(4) 0.0197(13) Uani 1 1 d . . . . .
C40 C 0.7150(5) 0.1890(5) 0.0151(4) 0.0196(13) Uani 1 1 d . . . . .
C41 C 0.7460(5) 0.2441(5) -0.0352(4) 0.0206(13) Uani 1 1 d . . . . .
C42 C 0.6718(5) 0.3115(5) -0.0356(4) 0.0194(13) Uani 1 1 d . . . . .
C43 C 0.7010(5) 0.4075(5) -0.0264(4) 0.0219(13) Uani 1 1 d . . . . .
C44 C 0.6552(4) 0.4928(5) 0.0332(4) 0.0182(12) Uani 1 1 d . . . . .
C45 C 0.7299(5) 0.5800(5) 0.0803(4) 0.0185(12) Uani 1 1 d . . . . .
C46 C 0.7291(5) 0.6488(5) 0.1741(5) 0.0211(13) Uani 1 1 d . . . . .
C47 C 0.8213(5) 0.6902(5) 0.2415(5) 0.0212(13) Uani 1 1 d . . . . .
C48 C 0.8014(5) 0.6991(4) 0.3316(5) 0.0202(13) Uani 1 1 d . . . . .
C49 C 0.8724(5) 0.6796(5) 0.3910(4) 0.0219(13) Uani 1 1 d . . . . .
C50 C 0.8412(5) 0.6229(5) 0.4395(4) 0.0212(13) Uani 1 1 d . . . . .
C51 C 0.9143(5) 0.5552(5) 0.4403(4) 0.0232(14) Uani 1 1 d . . . . .
C52 C 0.8854(5) 0.4590(5) 0.4306(4) 0.0217(13) Uani 1 1 d . . . . .
C53 C 0.9321(5) 0.3728(5) 0.3717(5) 0.0231(13) Uani 1 1 d . . . . .
C54 C 0.8568(5) 0.2852(5) 0.3235(5) 0.0213(13) Uani 1 1 d . . . . .
C55 C 0.8581(4) 0.2171(5) 0.2312(5) 0.0218(13) Uani 1 1 d . . . . .
C56 C 0.9354(5) 0.2323(5) 0.1827(5) 0.0232(14) Uani 1 1 d . . . . .
C57 C 0.8902(5) 0.2011(5) 0.0846(5) 0.0230(14) Uani 1 1 d . . . . .
C58 C 0.9198(5) 0.2551(5) 0.0373(4) 0.0217(13) Uani 1 1 d . . . . .
C59 C 0.8451(5) 0.2780(5) -0.0238(4) 0.0232(14) Uani 1 1 d . . . . .
C60 C 0.8769(5) 0.3784(5) -0.0136(4) 0.0210(13) Uani 1 1 d . . . . .
C61 C 0.8059(5) 0.4421(5) -0.0151(4) 0.0205(13) Uani 1 1 d . . . . .
C62 C 0.8239(5) 0.5494(5) 0.0513(5) 0.0232(14) Uani 1 1 d . . . . .
C63 C 0.9126(5) 0.5879(5) 0.1166(5) 0.0218(13) Uani 1 1 d . . . . .
C64 C 0.9107(5) 0.6598(5) 0.2133(5) 0.0229(14) Uani 1 1 d . . . . .
C65 C 0.9842(4) 0.6379(5) 0.2740(5) 0.0219(13) Uani 1 1 d . . . . .
C79B C 0.0224(14) 0.9901(8) 0.2348(8) 0.044(5) Uani 0.434(4) 1 d D U P B 2
H25 H -0.038871 1.018661 0.258402 0.052 Uiso 0.434(4) 1 calc R U P B 2
C79A C 0.093(2) 0.9898(10) 0.2669(11) 0.133(10) Uani 0.566(4) 1 d D U P B 1
H26 H 0.034623 1.020678 0.295331 0.160 Uiso 0.566(4) 1 calc R U P B 1
C80B C 0.1129(10) 1.0443(8) 0.3122(13) 0.049(5) Uani 0.434(4) 1 d D U P B 2
H27 H 0.106519 1.029970 0.367520 0.059 Uiso 0.434(4) 1 calc R U P B 2
C80A C 0.1813(18) 1.0378(11) 0.3472(19) 0.165(12) Uani 0.566(4) 1 d D U P B 1
H28 H 0.179908 1.024286 0.403732 0.198 Uiso 0.566(4) 1 calc R U P B 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ir Ir -1.4442 7.9887 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C7 Ir1 C8 38.6(2) . . ?
C7 Ir1 C2 179.2(3) . . ?
C8 Ir1 C2 141.0(2) . . ?
C7 Ir1 C9 80.4(3) . . ?
C8 Ir1 C9 96.6(3) . . ?
C2 Ir1 C9 99.1(2) . . ?
C7 Ir1 C1 139.4(2) . . ?
C8 Ir1 C1 101.0(2) . . ?
C2 Ir1 C1 40.2(2) . . ?
C9 Ir1 C1 115.8(2) . . ?
C7 Ir1 C10 87.0(3) . . ?
C8 Ir1 C10 79.5(3) . . ?
C2 Ir1 C10 92.2(2) . . ?
C9 Ir1 C10 37.1(2) . . ?
C1 Ir1 C10 87.1(2) . . ?
C7 Ir1 Br1 86.9(2) . . ?
C8 Ir1 Br1 85.1(2) . . ?
C2 Ir1 Br1 93.76(16) . . ?
C9 Ir1 Br1 156.80(17) . . ?
C1 Ir1 Br1 86.37(16) . . ?
C10 Ir1 Br1 161.77(17) . . ?
C7 Ir1 Br2 95.43(18) . . ?
C8 Ir1 Br2 132.33(18) . . ?
C2 Ir1 Br2 85.16(15) . . ?
C9 Ir1 Br2 82.59(18) . . ?
C1 Ir1 Br2 122.37(15) . . ?
C10 Ir1 Br2 118.37(17) . . ?
Br1 Ir1 Br2 79.34(2) . . ?
C11 Ir2 C12 38.7(2) . . ?
C11 Ir2 C3 179.7(3) . . ?
C12 Ir2 C3 141.6(2) . . ?
C11 Ir2 C4 139.9(2) . . ?
C12 Ir2 C4 101.5(2) . . ?
C3 Ir2 C4 40.2(2) . . ?
C11 Ir2 C13 80.7(2) . . ?
C12 Ir2 C13 96.2(3) . . ?
C3 Ir2 C13 99.4(2) . . ?
C4 Ir2 C13 116.3(2) . . ?
C11 Ir2 C14 87.1(2) . . ?
C12 Ir2 C14 78.7(3) . . ?
C3 Ir2 C14 93.2(2) . . ?
C4 Ir2 C14 88.0(2) . . ?
C13 Ir2 C14 37.1(2) . . ?
C11 Ir2 Br1 86.14(18) . . ?
C12 Ir2 Br1 85.27(19) . . ?
C3 Ir2 Br1 93.68(15) . . ?
C4 Ir2 Br1 86.18(16) . . ?
C13 Ir2 Br1 156.42(18) . . ?
C14 Ir2 Br1 161.51(18) . . ?
C11 Ir2 Br2 94.69(18) . . ?
C12 Ir2 Br2 131.95(18) . . ?
C3 Ir2 Br2 85.05(15) . . ?
C4 Ir2 Br2 122.22(16) . . ?
C13 Ir2 Br2 82.44(18) . . ?
C14 Ir2 Br2 118.47(18) . . ?
Br1 Ir2 Br2 79.25(2) . . ?
Ir2 Br1 Ir1 89.00(2) . . ?
Ir1 Br2 Ir2 84.014(18) . . ?
C23 C1 C2 118.1(5) . . ?
C23 C1 C6 103.2(5) . . ?
C2 C1 C6 116.8(5) . . ?
C23 C1 Ir1 124.3(4) . . ?
C2 C1 Ir1 69.5(3) . . ?
C6 C1 Ir1 122.5(4) . . ?
C23 C1 Li1A 85.2(13) . . ?
C2 C1 Li1A 66.7(9) . . ?
C6 C1 Li1A 72.0(8) . . ?
Ir1 C1 Li1A 135.3(10) . . ?
C26 C2 C1 115.8(5) . . ?
C26 C2 C3 105.5(5) . . ?
C1 C2 C3 119.8(5) . . ?
C26 C2 Ir1 125.4(4) . . ?
C1 C2 Ir1 70.3(3) . . ?
C3 C2 Ir1 117.5(4) . . ?
C26 C2 Li1A 77.8(9) . . ?
C1 C2 Li1A 76.0(12) . . ?
C3 C2 Li1A 72.1(16) . . ?
Ir1 C2 Li1A 145.0(10) . . ?
C26 C2 Li1B 79.6(11) . . ?
C1 C2 Li1B 85.5(15) . . ?
C3 C2 Li1B 60.5(15) . . ?
Ir1 C2 Li1B 150.6(12) . . ?
C28 C3 C4 116.1(5) . . ?
C28 C3 C2 105.4(5) . . ?
C4 C3 C2 119.9(5) . . ?
C28 C3 Ir2 125.4(4) . . ?
C4 C3 Ir2 70.0(3) . . ?
C2 C3 Ir2 117.5(4) . . ?
C28 C3 Li1B 71.2(17) . . ?
C4 C3 Li1B 72.3(15) . . ?
C2 C3 Li1B 83(2) . . ?
Ir2 C3 Li1B 142.3(15) . . ?
C28 C3 Li1A 79.1(9) . . ?
C4 C3 Li1A 78.6(10) . . ?
C2 C3 Li1A 68.5(14) . . ?
Ir2 C3 Li1A 146.4(8) . . ?
C31 C4 C3 118.1(5) . . ?
C31 C4 C5 103.5(5) . . ?
C3 C4 C5 116.3(5) . . ?
C31 C4 Ir2 124.1(4) . . ?
C3 C4 Ir2 69.7(3) . . ?
C5 C4 Ir2 122.7(4) . . ?
C31 C4 Li1B 75(2) . . ?
C3 C4 Li1B 69.5(16) . . ?
C5 C4 Li1B 78.0(16) . . ?
Ir2 C4 Li1B 139.2(15) . . ?
C31 C4 Li1A 88.2(11) . . ?
C3 C4 Li1A 65.4(7) . . ?
C5 C4 Li1A 70.4(9) . . ?
Ir2 C4 Li1A 133.6(8) . . ?
C6 C5 C33 119.6(5) . . ?
C6 C5 C4 123.5(5) . . ?
C33 C5 C4 108.5(5) . . ?
C6 C5 Li1A 71.6(14) . . ?
C33 C5 Li1A 98.2(8) . . ?
C4 C5 Li1A 74.1(12) . . ?
C6 C5 Li1B 85(2) . . ?
C33 C5 Li1B 90.5(18) . . ?
C4 C5 Li1B 65.4(14) . . ?
C5 C6 C36 119.8(6) . . ?
C5 C6 C1 123.0(5) . . ?
C36 C6 C1 109.3(5) . . ?
C5 C6 Li1A 75.3(15) . . ?
C36 C6 Li1A 97.4(11) . . ?
C1 C6 Li1A 71.4(10) . . ?
C5 C6 Li1B 64.4(15) . . ?
C36 C6 Li1B 101.8(11) . . ?
C1 C6 Li1B 79.6(16) . . ?
C2 Li1A C3 39.5(5) . . ?
C2 Li1A C1 37.3(6) . . ?
C3 Li1A C1 67.9(7) . . ?
C2 Li1A C6 66.3(9) . . ?
C3 Li1A C6 77.2(9) . . ?
C1 Li1A C6 36.6(6) . . ?
C2 Li1A C26 36.6(5) . . ?
C3 Li1A C26 61.0(7) . . ?
C1 Li1A C26 63.1(10) . . ?
C6 Li1A C26 98.8(13) . . ?
C2 Li1A C5 77.1(8) . . ?
C3 Li1A C5 64.8(10) . . ?
C1 Li1A C5 63.3(7) . . ?
C6 Li1A C5 33.1(4) . . ?
C26 Li1A C5 113.7(10) . . ?
C2 Li1A C4 67.0(9) . . ?
C3 Li1A C4 35.9(7) . . ?
C1 Li1A C4 76.7(8) . . ?
C6 Li1A C4 62.6(8) . . ?
C26 Li1A C4 96.4(10) . . ?
C5 Li1A C4 35.5(6) . . ?
C2 Li1A C28 60.6(8) . . ?
C3 Li1A C28 35.8(7) . . ?
C1 Li1A C28 97.1(9) . . ?
C6 Li1A C28 113.0(12) . . ?
C26 Li1A C28 56.5(7) . . ?
C5 Li1A C28 95.8(16) . . ?
C4 Li1A C28 60.9(12) . . ?
C2 Li1A C27 57.9(6) . . ?
C3 Li1A C27 57.4(7) . . ?
C1 Li1A C27 92.6(10) . . ?
C6 Li1A C27 124.0(11) . . ?
C26 Li1A C27 32.7(4) . . ?
C5 Li1A C27 122.1(14) . . ?
C4 Li1A C27 90.4(13) . . ?
C28 Li1A C27 32.2(4) . . ?
C2 Li1A C23 61.1(12) . . ?
C3 Li1A C23 98.6(12) . . ?
C1 Li1A C23 33.2(8) . . ?
C6 Li1A C23 54.3(11) . . ?
C26 Li1A C23 66.8(13) . . ?
C5 Li1A C23 87.2(12) . . ?
C4 Li1A C23 109.1(11) . . ?
C28 Li1A C23 119.2(12) . . ?
C27 Li1A C23 99.2(14) . . ?
C3 Li1B C28 38.4(8) . . ?
C3 Li1B C4 38.2(8) . . ?
C28 Li1B C4 67.3(13) . . ?
C3 Li1B C31 66.4(14) . . ?
C28 Li1B C31 75.1(18) . . ?
C4 Li1B C31 36.9(9) . . ?
C3 Li1B C5 64.9(15) . . ?
C28 Li1B C5 101.3(19) . . ?
C4 Li1B C5 36.6(8) . . ?
C31 Li1B C5 57.7(11) . . ?
C3 Li1B C29 63.9(14) . . ?
C28 Li1B C29 33.6(9) . . ?
C4 Li1B C29 74.3(17) . . ?
C31 Li1B C29 60.0(18) . . ?
C5 Li1B C29 110(2) . . ?
C3 Li1B C30 74.6(17) . . ?
C28 Li1B C30 61.1(17) . . ?
C4 Li1B C30 61.9(16) . . ?
C31 Li1B C30 32.1(11) . . ?
C5 Li1B C30 89.5(18) . . ?
C29 Li1B C30 33.2(11) . . ?
C3 Li1B C2 36.5(12) . . ?
C28 Li1B C2 59.3(15) . . ?
C4 Li1B C2 64.9(17) . . ?
C31 Li1B C2 100.0(18) . . ?
C5 Li1B C2 71(2) . . ?
C29 Li1B C2 92.4(16) . . ?
C30 Li1B C2 110.7(18) . . ?
C3 Li1B C27 57.9(13) . . ?
C28 Li1B C27 32.8(7) . . ?
C4 Li1B C27 94.8(18) . . ?
C31 Li1B C27 108(2) . . ?
C5 Li1B C27 121(3) . . ?
C29 Li1B C27 56.5(11) . . ?
C30 Li1B C27 89.2(19) . . ?
C2 Li1B C27 54.6(14) . . ?
C3 Li1B C26 56.7(16) . . ?
C28 Li1B C26 54.7(14) . . ?
C4 Li1B C26 93(2) . . ?
C31 Li1B C26 122(2) . . ?
C5 Li1B C26 103(3) . . ?
C29 Li1B C26 85.4(15) . . ?
C30 Li1B C26 115.8(18) . . ?
C2 Li1B C26 32.2(10) . . ?
C27 Li1B C26 31.1(8) . . ?
C3 Li1B C6 71(2) . . ?
C28 Li1B C6 109(3) . . ?
C4 Li1B C6 59.9(16) . . ?
C31 Li1B C6 87.6(16) . . ?
C5 Li1B C6 30.2(9) . . ?
C29 Li1B C6 132(2) . . ?
C30 Li1B C6 119.1(18) . . ?
C2 Li1B C6 57.3(18) . . ?
C27 Li1B C6 112(3) . . ?
C26 Li1B C6 84(3) . . ?
C8 C7 C15 123.7(6) . . ?
C8 C7 Ir1 70.9(4) . . ?
C15 C7 Ir1 113.8(4) . . ?
C8 C7 H1 113.8 . . ?
C15 C7 H1 113.8 . . ?
Ir1 C7 H1 113.8 . . ?
C65 C66 C67 120.1(6) . . ?
C65 C66 C49 119.5(6) . . ?
C67 C66 C49 108.1(5) . . ?
C68 C67 C66 120.3(6) . . ?
C68 C67 C51 118.8(6) . . ?
C66 C67 C51 108.4(6) . . ?
C67 C68 C76 119.6(6) . . ?
C67 C68 C69 121.2(6) . . ?
C76 C68 C69 107.4(6) . . ?
C53 C69 C70 119.6(6) . . ?
C53 C69 C68 119.4(6) . . ?
C70 C69 C68 109.0(6) . . ?
C56 C70 C69 120.5(6) . . ?
C56 C70 C71 119.8(6) . . ?
C69 C70 C71 107.9(6) . . ?
C72 C71 C70 120.3(6) . . ?
C72 C71 C76 119.6(6) . . ?
C70 C71 C76 107.9(6) . . ?
C71 C72 C73 120.1(6) . . ?
C71 C72 C58 119.7(6) . . ?
C73 C72 C58 108.4(5) . . ?
C74 C73 C72 120.3(6) . . ?
C74 C73 C60 119.6(6) . . ?
C72 C73 C60 108.1(6) . . ?
C73 C74 C75 119.9(6) . . ?
C73 C74 C63 120.2(6) . . ?
C75 C74 C63 108.2(6) . . ?
C76 C75 C74 120.4(6) . . ?
C76 C75 C65 119.3(6) . . ?
C74 C75 C65 107.8(6) . . ?
C75 C76 C68 120.6(6) . . ?
C75 C76 C71 119.7(6) . . ?
C68 C76 C71 107.7(6) . . ?
S1A N1A S2A 124.8(9) . . ?
S1B N1B S2B 130.1(9) . . ?
O1A S1A O2A 121.4(10) . . ?
O1A S1A N1A 104.7(10) . . ?
O2A S1A N1A 107.7(10) . . ?
O1A S1A C77A 105.8(11) . . ?
O2A S1A C77A 112.0(11) . . ?
N1A S1A C77A 103.8(11) . . ?
O1B S1B O2B 107.4(13) . . ?
O1B S1B N1B 117.5(9) . . ?
O2B S1B N1B 115.5(8) . . ?
O1B S1B C77B 120.3(13) . . ?
O2B S1B C77B 84.9(12) . . ?
N1B S1B C77B 107.2(6) . . ?
O4A S2A O3A 108.4(10) . . ?
O4A S2A N1A 125.5(11) . . ?
O3A S2A N1A 110.2(9) . . ?
O4A S2A C78A 109.1(9) . . ?
O3A S2A C78A 102.2(10) . . ?
N1A S2A C78A 98.6(10) . . ?
O4B S2B O3B 109.3(9) . . ?
O4B S2B N1B 146.6(13) . . ?
O3B S2B N1B 99.8(6) . . ?
O4B S2B C78B 91.4(14) . . ?
O3B S2B C78B 99.2(13) . . ?
N1B S2B C78B 100.0(5) . . ?
F1A C77A F2A 103.8(15) . . ?
F1A C77A F3A 102.6(15) . . ?
F2A C77A F3A 103.0(14) . . ?
F1A C77A S1A 113.0(13) . . ?
F2A C77A S1A 119.1(14) . . ?
F3A C77A S1A 113.4(13) . . ?
F2B C77B F3B 107.0(19) . . ?
F2B C77B F1B 108.2(18) . . ?
F3B C77B F1B 102(2) . . ?
F2B C77B S1B 120.0(15) . . ?
F3B C77B S1B 114.9(16) . . ?
F1B C77B S1B 103.0(14) . . ?
F6A C78A F4A 109.9(9) . . ?
F6A C78A F5A 107.6(9) . . ?
F4A C78A F5A 107.1(9) . . ?
F6A C78A S2A 107.9(10) . . ?
F4A C78A S2A 112.9(11) . . ?
F5A C78A S2A 111.4(11) . . ?
F4B C78B F5B 112.9(9) . . ?
F4B C78B F6B 108.3(10) . . ?
F5B C78B F6B 108.1(10) . . ?
F4B C78B S2B 113.9(14) . . ?
F5B C78B S2B 115.1(14) . . ?
F6B C78B S2B 97.1(10) . . ?
C7 C8 C17 124.9(7) . . ?
C7 C8 Ir1 70.6(4) . . ?
C17 C8 Ir1 111.9(5) . . ?
C7 C8 H2 113.9 . . ?
C17 C8 H2 113.9 . . ?
Ir1 C8 H2 113.9 . . ?
C10 C9 C16 124.8(6) . . ?
C10 C9 Ir1 72.2(4) . . ?
C16 C9 Ir1 110.1(4) . . ?
C10 C9 H3 114.0 . . ?
C16 C9 H3 114.0 . . ?
Ir1 C9 H3 114.0 . . ?
C9 C10 C18 125.3(6) . . ?
C9 C10 Ir1 70.7(4) . . ?
C18 C10 Ir1 113.4(4) . . ?
C9 C10 H4 113.4 . . ?
C18 C10 H4 113.4 . . ?
Ir1 C10 H4 113.4 . . ?
C12 C11 C19 123.4(6) . . ?
C12 C11 Ir2 71.1(4) . . ?
C19 C11 Ir2 113.9(4) . . ?
C12 C11 H5 113.8 . . ?
C19 C11 H5 113.8 . . ?
Ir2 C11 H5 113.8 . . ?
C11 C12 C21 125.3(7) . . ?
C11 C12 Ir2 70.2(4) . . ?
C21 C12 Ir2 113.0(4) . . ?
C11 C12 H6 113.6 . . ?
C21 C12 H6 113.6 . . ?
Ir2 C12 H6 113.6 . . ?
C14 C13 C20 124.0(6) . . ?
C14 C13 Ir2 72.5(4) . . ?
C20 C13 Ir2 109.8(4) . . ?
C14 C13 H7 114.3 . . ?
C20 C13 H7 114.3 . . ?
Ir2 C13 H7 114.3 . . ?
C13 C14 C22 125.5(6) . . ?
C13 C14 Ir2 70.4(4) . . ?
C22 C14 Ir2 114.0(4) . . ?
C13 C14 H8 113.2 . . ?
C22 C14 H8 113.2 . . ?
Ir2 C14 H8 113.2 . . ?
C7 C15 C16 112.0(5) . . ?
C7 C15 H9 109.2 . . ?
C16 C15 H9 109.2 . . ?
C7 C15 H10 109.2 . . ?
C16 C15 H10 109.2 . . ?
H9 C15 H10 107.9 . . ?
C9 C16 C15 111.9(6) . . ?
C9 C16 H11 109.2 . . ?
C15 C16 H11 109.2 . . ?
C9 C16 H12 109.2 . . ?
C15 C16 H12 109.2 . . ?
H11 C16 H12 107.9 . . ?
C8 C17 C18 112.0(6) . . ?
C8 C17 H13 109.2 . . ?
C18 C17 H13 109.2 . . ?
C8 C17 H14 109.2 . . ?
C18 C17 H14 109.2 . . ?
H13 C17 H14 107.9 . . ?
C10 C18 C17 112.7(6) . . ?
C10 C18 H15 109.0 . . ?
C17 C18 H15 109.0 . . ?
C10 C18 H16 109.0 . . ?
C17 C18 H16 109.0 . . ?
H15 C18 H16 107.8 . . ?
C11 C19 C20 112.7(5) . . ?
C11 C19 H17 109.1 . . ?
C20 C19 H17 109.1 . . ?
C11 C19 H18 109.1 . . ?
C20 C19 H18 109.1 . . ?
H17 C19 H18 107.8 . . ?
C13 C20 C19 112.3(6) . . ?
C13 C20 H19 109.1 . . ?
C19 C20 H19 109.1 . . ?
C13 C20 H20 109.1 . . ?
C19 C20 H20 109.1 . . ?
H19 C20 H20 107.9 . . ?
C12 C21 C22 112.8(6) . . ?
C12 C21 H21 109.0 . . ?
C22 C21 H21 109.0 . . ?
C12 C21 H22 109.0 . . ?
C22 C21 H22 109.0 . . ?
H21 C21 H22 107.8 . . ?
C14 C22 C21 111.9(6) . . ?
C14 C22 H23 109.2 . . ?
C21 C22 H23 109.2 . . ?
C14 C22 H24 109.2 . . ?
C21 C22 H24 109.2 . . ?
H23 C22 H24 107.9 . . ?
C24 C23 C37 119.1(6) . . ?
C24 C23 C1 122.4(6) . . ?
C37 C23 C1 109.8(5) . . ?
C24 C23 Li1A 87.6(8) . . ?
C37 C23 Li1A 91.8(7) . . ?
C1 C23 Li1A 61.6(8) . . ?
C23 C24 C40 120.9(6) . . ?
C23 C24 C25 119.7(6) . . ?
C40 C24 C25 108.0(5) . . ?
C26 C25 C42 120.7(6) . . ?
C26 C25 C24 120.2(5) . . ?
C42 C25 C24 107.6(5) . . ?
C25 C26 C27 118.3(5) . . ?
C25 C26 C2 122.9(5) . . ?
C27 C26 C2 110.2(5) . . ?
C25 C26 Li1A 92.7(13) . . ?
C27 C26 Li1A 81.9(13) . . ?
C2 C26 Li1A 65.6(7) . . ?
C25 C26 Li1B 100.5(12) . . ?
C27 C26 Li1B 71.0(17) . . ?
C2 C26 Li1B 68.1(13) . . ?
C44 C27 C28 120.6(6) . . ?
C44 C27 C26 121.1(6) . . ?
C28 C27 C26 108.6(5) . . ?
C44 C27 Li1B 100.3(15) . . ?
C28 C27 Li1B 59.2(14) . . ?
C26 C27 Li1B 78(2) . . ?
C44 C27 Li1A 103.7(7) . . ?
C28 C27 Li1A 68.5(13) . . ?
C26 C27 Li1A 65.4(12) . . ?
C29 C28 C27 118.9(5) . . ?
C29 C28 C3 122.3(5) . . ?
C27 C28 C3 110.0(5) . . ?
C29 C28 Li1B 82(3) . . ?
C27 C28 Li1B 88.0(17) . . ?
C3 C28 Li1B 70.4(18) . . ?
C29 C28 Li1A 95.2(11) . . ?
C27 C28 Li1A 79.2(11) . . ?
C3 C28 Li1A 65.1(7) . . ?
C28 C29 C46 120.8(6) . . ?
C28 C29 C30 120.5(5) . . ?
C46 C29 C30 107.5(5) . . ?
C28 C29 Li1B 64.1(19) . . ?
C46 C29 Li1B 99.9(14) . . ?
C30 C29 Li1B 75.9(16) . . ?
C31 C30 C48 120.7(6) . . ?
C31 C30 C29 120.1(5) . . ?
C48 C30 C29 107.9(5) . . ?
C31 C30 Li1B 67.4(13) . . ?
C48 C30 Li1B 101.0(16) . . ?
C29 C30 Li1B 70.9(12) . . ?
C30 C31 C32 118.9(5) . . ?
C30 C31 C4 122.2(5) . . ?
C32 C31 C4 109.6(5) . . ?
C30 C31 Li1B 80.5(18) . . ?
C32 C31 Li1B 91.9(12) . . ?
C4 C31 Li1B 68(2) . . ?
C50 C32 C33 120.0(6) . . ?
C50 C32 C31 120.8(6) . . ?
C33 C32 C31 108.2(5) . . ?
C34 C33 C32 120.3(6) . . ?
C34 C33 C5 120.5(6) . . ?
C32 C33 C5 109.1(5) . . ?
C33 C34 C35 119.5(6) . . ?
C33 C34 C52 119.5(6) . . ?
C35 C34 C52 108.3(5) . . ?
C36 C35 C34 119.2(5) . . ?
C36 C35 C54 119.4(6) . . ?
C34 C35 C54 108.7(5) . . ?
C35 C36 C6 121.3(6) . . ?
C35 C36 C37 119.1(5) . . ?
C6 C36 C37 108.6(5) . . ?
C38 C37 C36 121.2(6) . . ?
C38 C37 C23 120.3(6) . . ?
C36 C37 C23 107.7(5) . . ?
C37 C38 C39 120.1(6) . . ?
C37 C38 C55 119.3(6) . . ?
C39 C38 C55 108.6(6) . . ?
C40 C39 C38 120.0(5) . . ?
C40 C39 C57 118.9(6) . . ?
C38 C39 C57 108.5(6) . . ?
C39 C40 C24 119.6(6) . . ?
C39 C40 C41 120.6(6) . . ?
C24 C40 C41 108.7(5) . . ?
C59 C41 C40 120.2(6) . . ?
C59 C41 C42 119.1(6) . . ?
C40 C41 C42 107.6(5) . . ?
C43 C42 C25 120.4(6) . . ?
C43 C42 C41 120.2(6) . . ?
C25 C42 C41 108.1(5) . . ?
C42 C43 C44 119.6(6) . . ?
C42 C43 C61 120.2(6) . . ?
C44 C43 C61 107.9(6) . . ?
C27 C44 C45 120.2(6) . . ?
C27 C44 C43 119.8(6) . . ?
C45 C44 C43 108.4(5) . . ?
C46 C45 C44 119.6(5) . . ?
C46 C45 C62 119.4(6) . . ?
C44 C45 C62 108.3(6) . . ?
C45 C46 C47 120.4(6) . . ?
C45 C46 C29 119.8(6) . . ?
C47 C46 C29 108.6(6) . . ?
C64 C47 C48 119.8(6) . . ?
C64 C47 C46 119.8(6) . . ?
C48 C47 C46 107.7(5) . . ?
C49 C48 C47 120.3(6) . . ?
C49 C48 C30 120.4(6) . . ?
C47 C48 C30 108.2(5) . . ?
C48 C49 C50 119.4(6) . . ?
C48 C49 C66 120.0(6) . . ?
C50 C49 C66 107.6(6) . . ?
C32 C50 C49 119.7(6) . . ?
C32 C50 C51 119.2(6) . . ?
C49 C50 C51 108.7(6) . . ?
C52 C51 C50 120.9(6) . . ?
C52 C51 C67 120.8(6) . . ?
C50 C51 C67 107.1(6) . . ?
C51 C52 C34 120.0(6) . . ?
C51 C52 C53 120.4(6) . . ?
C34 C52 C53 107.8(6) . . ?
C69 C53 C54 120.0(6) . . ?
C69 C53 C52 119.4(6) . . ?
C54 C53 C52 108.4(6) . . ?
C55 C54 C53 119.9(6) . . ?
C55 C54 C35 120.8(6) . . ?
C53 C54 C35 106.8(6) . . ?
C54 C55 C38 120.1(6) . . ?
C54 C55 C56 120.2(6) . . ?
C38 C55 C56 107.7(6) . . ?
C70 C56 C55 119.7(6) . . ?
C70 C56 C57 120.1(6) . . ?
C55 C56 C57 107.7(6) . . ?
C58 C57 C39 120.5(6) . . ?
C58 C57 C56 119.9(6) . . ?
C39 C57 C56 107.5(6) . . ?
C57 C58 C72 120.2(6) . . ?
C57 C58 C59 120.0(6) . . ?
C72 C58 C59 107.5(6) . . ?
C41 C59 C60 121.4(6) . . ?
C41 C59 C58 119.8(6) . . ?
C60 C59 C58 107.7(6) . . ?
C61 C60 C59 119.3(6) . . ?
C61 C60 C73 120.2(6) . . ?
C59 C60 C73 108.2(6) . . ?
C60 C61 C43 119.8(6) . . ?
C60 C61 C62 120.1(6) . . ?
C43 C61 C62 107.9(5) . . ?
C63 C62 C45 120.3(6) . . ?
C63 C62 C61 119.7(6) . . ?
C45 C62 C61 107.5(5) . . ?
C62 C63 C64 119.7(6) . . ?
C62 C63 C74 120.2(6) . . ?
C64 C63 C74 108.2(6) . . ?
C47 C64 C65 120.2(6) . . ?
C47 C64 C63 120.5(6) . . ?
C65 C64 C63 107.5(6) . . ?
C66 C65 C64 120.1(6) . . ?
C66 C65 C75 120.0(6) . . ?
C64 C65 C75 108.3(6) . . ?
C80B C79B Cl1B 113.3(12) . . ?
C80B C79B Cl2B 108.0(9) . . ?
Cl1B C79B Cl2B 107.5(7) . . ?
C80B C79B H25 109.3 . . ?
Cl1B C79B H25 109.3 . . ?
Cl2B C79B H25 109.3 . . ?
C80A C79A Cl1A 123.8(18) . . ?
C80A C79A Cl2A 106.0(12) . . ?
Cl1A C79A Cl2A 111.2(9) . . ?
C80A C79A H26 104.7 . . ?
Cl1A C79A H26 104.7 . . ?
Cl2A C79A H26 104.7 . . ?
C79B C80B Cl4B 105.1(8) . . ?
C79B C80B Cl3B 111.4(13) . . ?
Cl4B C80B Cl3B 112.2(9) . . ?
C79B C80B H27 109.3 . . ?
Cl4B C80B H27 109.3 . . ?
Cl3B C80B H27 109.3 . . ?
C79A C80A Cl4A 100.3(12) . . ?
C79A C80A Cl3A 95(2) . . ?
Cl4A C80A Cl3A 106.9(13) . . ?
C79A C80A H28 117.2 . . ?
Cl4A C80A H28 117.2 . . ?
Cl3A C80A H28 117.2 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ir1 C7 2.151(6) . ?
Ir1 C8 2.155(6) . ?
Ir1 C2 2.163(5) . ?
Ir1 C9 2.171(7) . ?
Ir1 C1 2.173(6) . ?
Ir1 C10 2.189(6) . ?
Ir1 Br1 2.5272(7) . ?
Ir1 Br2 2.6425(6) . ?
Ir2 C11 2.143(6) . ?
Ir2 C12 2.156(6) . ?
Ir2 C3 2.166(5) . ?
Ir2 C4 2.169(6) . ?
Ir2 C13 2.173(6) . ?
Ir2 C14 2.200(6) . ?
Ir2 Br1 2.5251(7) . ?
Ir2 Br2 2.6490(7) . ?
C1 C23 1.488(8) . ?
C1 C2 1.490(8) . ?
C1 C6 1.503(8) . ?
C1 Li1A 2.39(4) . ?
C2 C26 1.480(8) . ?
C2 C3 1.544(8) . ?
C2 Li1A 2.26(3) . ?
C2 Li1B 2.58(8) . ?
C3 C28 1.490(8) . ?
C3 C4 1.491(8) . ?
C3 Li1B 2.26(5) . ?
C3 Li1A 2.31(4) . ?
C4 C31 1.490(8) . ?
C4 C5 1.506(8) . ?
C4 Li1B 2.30(5) . ?
C4 Li1A 2.49(5) . ?
C5 C6 1.378(9) . ?
C5 C33 1.439(8) . ?
C5 Li1A 2.44(3) . ?
C5 Li1B 2.47(6) . ?
C6 C36 1.435(8) . ?
C6 Li1A 2.39(3) . ?
C6 Li1B 2.73(8) . ?
Li1A C26 2.43(3) . ?
Li1A C28 2.50(4) . ?
Li1A C27 2.64(3) . ?
Li1A C23 2.70(6) . ?
Li1B C28 2.27(5) . ?
Li1B C31 2.40(7) . ?
Li1B C29 2.50(7) . ?
Li1B C30 2.57(9) . ?
Li1B C27 2.64(5) . ?
Li1B C26 2.73(8) . ?
C7 C8 1.422(9) . ?
C7 C15 1.529(10) . ?
C7 H1 1.0000 . ?
C66 C65 1.393(9) . ?
C66 C67 1.437(9) . ?
C66 C49 1.446(9) . ?
C67 C68 1.387(9) . ?
C67 C51 1.449(9) . ?
C68 C76 1.446(9) . ?
C68 C69 1.449(10) . ?
C69 C53 1.400(9) . ?
C69 C70 1.426(9) . ?
C70 C56 1.387(9) . ?
C70 C71 1.447(9) . ?
C71 C72 1.388(9) . ?
C71 C76 1.455(9) . ?
C72 C73 1.440(9) . ?
C72 C58 1.452(9) . ?
C73 C74 1.390(10) . ?
C73 C60 1.451(9) . ?
C74 C75 1.432(9) . ?
C74 C63 1.445(9) . ?
C75 C76 1.390(9) . ?
C75 C65 1.449(9) . ?
N1A S1A 1.556(9) . ?
N1A S2A 1.575(9) . ?
N1B S1B 1.511(8) . ?
N1B S2B 1.605(9) . ?
S1A O1A 1.415(9) . ?
S1A O2A 1.426(9) . ?
S1A C77A 1.837(10) . ?
S1B O1B 1.376(9) . ?
S1B O2B 1.454(9) . ?
S1B C77B 1.805(9) . ?
S2A O4A 1.390(9) . ?
S2A O3A 1.429(9) . ?
S2A C78A 1.832(9) . ?
S2B O4B 1.442(9) . ?
S2B O3B 1.516(9) . ?
S2B C78B 1.853(9) . ?
C77A F1A 1.325(10) . ?
C77A F2A 1.329(10) . ?
C77A F3A 1.337(10) . ?
C77B F2B 1.299(10) . ?
C77B F3B 1.309(10) . ?
C77B F1B 1.320(10) . ?
C78A F6A 1.311(9) . ?
C78A F4A 1.320(9) . ?
C78A F5A 1.331(9) . ?
C78B F4B 1.291(9) . ?
C78B F5B 1.302(9) . ?
C78B F6B 1.334(10) . ?
Cl1B C79B 1.778(9) . ?
Cl1A C79A 1.784(10) . ?
Cl2B C79B 1.780(9) . ?
Cl2A C79A 1.792(10) . ?
Cl3B C80B 1.781(10) . ?
Cl3A C80A 1.791(10) . ?
Cl4B C80B 1.768(9) . ?
Cl4A C80A 1.784(10) . ?
C8 C17 1.507(10) . ?
C8 H2 1.0000 . ?
C9 C10 1.385(9) . ?
C9 C16 1.516(9) . ?
C9 H3 1.0000 . ?
C10 C18 1.516(9) . ?
C10 H4 1.0000 . ?
C11 C12 1.423(9) . ?
C11 C19 1.517(10) . ?
C11 H5 1.0000 . ?
C12 C21 1.484(10) . ?
C12 H6 1.0000 . ?
C13 C14 1.393(9) . ?
C13 C20 1.518(9) . ?
C13 H7 1.0000 . ?
C14 C22 1.515(9) . ?
C14 H8 1.0000 . ?
C15 C16 1.531(10) . ?
C15 H9 0.9900 . ?
C15 H10 0.9900 . ?
C16 H11 0.9900 . ?
C16 H12 0.9900 . ?
C17 C18 1.518(10) . ?
C17 H13 0.9900 . ?
C17 H14 0.9900 . ?
C18 H15 0.9900 . ?
C18 H16 0.9900 . ?
C19 C20 1.527(10) . ?
C19 H17 0.9900 . ?
C19 H18 0.9900 . ?
C20 H19 0.9900 . ?
C20 H20 0.9900 . ?
C21 C22 1.524(10) . ?
C21 H21 0.9900 . ?
C21 H22 0.9900 . ?
C22 H23 0.9900 . ?
C22 H24 0.9900 . ?
C23 C24 1.377(9) . ?
C23 C37 1.448(9) . ?
C24 C40 1.439(8) . ?
C24 C25 1.452(9) . ?
C25 C26 1.392(8) . ?
C25 C42 1.449(8) . ?
C26 C27 1.441(8) . ?
C27 C44 1.400(8) . ?
C27 C28 1.433(8) . ?
C28 C29 1.396(8) . ?
C29 C46 1.443(8) . ?
C29 C30 1.450(9) . ?
C30 C31 1.381(9) . ?
C30 C48 1.447(8) . ?
C31 C32 1.439(8) . ?
C32 C50 1.404(8) . ?
C32 C33 1.432(9) . ?
C33 C34 1.409(9) . ?
C34 C35 1.426(9) . ?
C34 C52 1.440(9) . ?
C35 C36 1.395(9) . ?
C35 C54 1.463(9) . ?
C36 C37 1.446(9) . ?
C37 C38 1.397(8) . ?
C38 C39 1.420(9) . ?
C38 C55 1.444(9) . ?
C39 C40 1.403(9) . ?
C39 C57 1.445(9) . ?
C40 C41 1.441(9) . ?
C41 C59 1.372(9) . ?
C41 C42 1.454(9) . ?
C42 C43 1.381(9) . ?
C43 C44 1.439(9) . ?
C43 C61 1.450(9) . ?
C44 C45 1.434(9) . ?
C45 C46 1.394(9) . ?
C45 C62 1.448(9) . ?
C46 C47 1.442(9) . ?
C47 C64 1.384(9) . ?
C47 C48 1.442(9) . ?
C48 C49 1.387(9) . ?
C49 C50 1.438(9) . ?
C50 C51 1.446(9) . ?
C51 C52 1.380(9) . ?
C52 C53 1.451(9) . ?
C53 C54 1.443(9) . ?
C54 C55 1.374(9) . ?
C55 C56 1.445(9) . ?
C56 C57 1.452(9) . ?
C57 C58 1.382(9) . ?
C58 C59 1.463(9) . ?
C59 C60 1.445(9) . ?
C60 C61 1.386(9) . ?
C61 C62 1.451(9) . ?
C62 C63 1.390(9) . ?
C63 C64 1.443(9) . ?
C64 C65 1.441(9) . ?
C79B C80B 1.517(10) . ?
C79B H25 1.0000 . ?
C79A C80A 1.513(10) . ?
C79A H26 1.0000 . ?
C80B H27 1.0000 . ?
C80A H28 1.0000 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C23 C1 C2 C26 -1.8(8) . . . . ?
C6 C1 C2 C26 122.3(6) . . . . ?
Ir1 C1 C2 C26 -120.7(5) . . . . ?
Li1A C1 C2 C26 68.8(14) . . . . ?
C23 C1 C2 C3 -130.1(6) . . . . ?
C6 C1 C2 C3 -6.0(7) . . . . ?
Ir1 C1 C2 C3 111.1(5) . . . . ?
Li1A C1 C2 C3 -59.5(14) . . . . ?
C23 C1 C2 Ir1 118.9(5) . . . . ?
C6 C1 C2 Ir1 -117.0(5) . . . . ?
Li1A C1 C2 Ir1 -170.5(13) . . . . ?
C23 C1 C2 Li1A -70.6(14) . . . . ?
C6 C1 C2 Li1A 53.5(14) . . . . ?
Ir1 C1 C2 Li1A 170.5(13) . . . . ?
C23 C1 C2 Li1B -78.0(13) . . . . ?
C6 C1 C2 Li1B 46.1(13) . . . . ?
Ir1 C1 C2 Li1B 163.1(12) . . . . ?
C26 C2 C3 C28 0.1(6) . . . . ?
C1 C2 C3 C28 132.9(5) . . . . ?
Ir1 C2 C3 C28 -145.2(4) . . . . ?
Li1A C2 C3 C28 71.4(9) . . . . ?
Li1B C2 C3 C28 68.3(14) . . . . ?
C26 C2 C3 C4 -133.2(5) . . . . ?
C1 C2 C3 C4 -0.4(8) . . . . ?
Ir1 C2 C3 C4 81.5(6) . . . . ?
Li1A C2 C3 C4 -61.8(9) . . . . ?
Li1B C2 C3 C4 -65.0(14) . . . . ?
C26 C2 C3 Ir2 145.1(4) . . . . ?
C1 C2 C3 Ir2 -82.0(6) . . . . ?
Ir1 C2 C3 Ir2 -0.2(5) . . . . ?
Li1A C2 C3 Ir2 -143.5(9) . . . . ?
Li1B C2 C3 Ir2 -146.7(14) . . . . ?
C26 C2 C3 Li1B -68.2(14) . . . . ?
C1 C2 C3 Li1B 64.6(14) . . . . ?
Ir1 C2 C3 Li1B 146.5(14) . . . . ?
C26 C2 C3 Li1A -71.4(9) . . . . ?
C1 C2 C3 Li1A 61.5(9) . . . . ?
Ir1 C2 C3 Li1A 143.3(9) . . . . ?
C28 C3 C4 C31 1.8(7) . . . . ?
C2 C3 C4 C31 130.3(6) . . . . ?
Ir2 C3 C4 C31 -118.7(5) . . . . ?
Li1B C3 C4 C31 60(2) . . . . ?
Li1A C3 C4 C31 73.6(13) . . . . ?
C28 C3 C4 C5 -122.1(6) . . . . ?
C2 C3 C4 C5 6.4(7) . . . . ?
Ir2 C3 C4 C5 117.3(5) . . . . ?
Li1B C3 C4 C5 -64(2) . . . . ?
Li1A C3 C4 C5 -50.4(13) . . . . ?
C28 C3 C4 Ir2 120.5(5) . . . . ?
C2 C3 C4 Ir2 -111.0(5) . . . . ?
Li1B C3 C4 Ir2 178(2) . . . . ?
Li1A C3 C4 Ir2 -167.7(13) . . . . ?
C28 C3 C4 Li1B -58(2) . . . . ?
C2 C3 C4 Li1B 71(2) . . . . ?
Ir2 C3 C4 Li1B -178(2) . . . . ?
C28 C3 C4 Li1A -71.8(13) . . . . ?
C2 C3 C4 Li1A 56.8(13) . . . . ?
Ir2 C3 C4 Li1A 167.7(13) . . . . ?
C31 C4 C5 C6 -137.6(6) . . . . ?
C3 C4 C5 C6 -6.4(8) . . . . ?
Ir2 C4 C5 C6 75.5(7) . . . . ?
Li1B C4 C5 C6 -66(2) . . . . ?
Li1A C4 C5 C6 -54.4(11) . . . . ?
C31 C4 C5 C33 10.3(6) . . . . ?
C3 C4 C5 C33 141.5(5) . . . . ?
Ir2 C4 C5 C33 -136.7(4) . . . . ?
Li1B C4 C5 C33 82(2) . . . . ?
Li1A C4 C5 C33 93.4(11) . . . . ?
C31 C4 C5 Li1A -83.2(11) . . . . ?
C3 C4 C5 Li1A 48.0(11) . . . . ?
Ir2 C4 C5 Li1A 129.9(11) . . . . ?
C31 C4 C5 Li1B -72(2) . . . . ?
C3 C4 C5 Li1B 60(2) . . . . ?
Ir2 C4 C5 Li1B 142(2) . . . . ?
C33 C5 C6 C36 1.1(8) . . . . ?
C4 C5 C6 C36 145.6(6) . . . . ?
Li1A C5 C6 C36 90.2(8) . . . . ?
Li1B C5 C6 C36 89.2(14) . . . . ?
C33 C5 C6 C1 -144.7(6) . . . . ?
C4 C5 C6 C1 -0.2(9) . . . . ?
Li1A C5 C6 C1 -55.6(8) . . . . ?
Li1B C5 C6 C1 -56.6(14) . . . . ?
C33 C5 C6 Li1A -89.1(8) . . . . ?
C4 C5 C6 Li1A 55.5(8) . . . . ?
C33 C5 C6 Li1B -88.1(14) . . . . ?
C4 C5 C6 Li1B 56.5(13) . . . . ?
C23 C1 C6 C5 137.8(6) . . . . ?
C2 C1 C6 C5 6.5(8) . . . . ?
Ir1 C1 C6 C5 -75.4(7) . . . . ?
Li1A C1 C6 C5 57.4(14) . . . . ?
C23 C1 C6 C36 -11.1(6) . . . . ?
C2 C1 C6 C36 -142.4(5) . . . . ?
Ir1 C1 C6 C36 135.8(4) . . . . ?
Li1A C1 C6 C36 -91.5(14) . . . . ?
C23 C1 C6 Li1A 80.4(14) . . . . ?
C2 C1 C6 Li1A -50.9(14) . . . . ?
Ir1 C1 C6 Li1A -132.8(14) . . . . ?
C23 C1 C6 Li1B 87.9(12) . . . . ?
C2 C1 C6 Li1B -43.5(12) . . . . ?
Ir1 C1 C6 Li1B -125.3(12) . . . . ?
C65 C66 C67 C68 0.4(9) . . . . ?
C49 C66 C67 C68 142.5(6) . . . . ?
C65 C66 C67 C51 -141.1(6) . . . . ?
C49 C66 C67 C51 1.0(7) . . . . ?
C66 C67 C68 C76 0.4(9) . . . . ?
C51 C67 C68 C76 138.0(6) . . . . ?
C66 C67 C68 C69 -138.0(6) . . . . ?
C51 C67 C68 C69 -0.4(9) . . . . ?
C67 C68 C69 C53 -0.2(9) . . . . ?
C76 C68 C69 C53 -142.9(6) . . . . ?
C67 C68 C69 C70 142.3(6) . . . . ?
C76 C68 C69 C70 -0.5(7) . . . . ?
C53 C69 C70 C56 -0.1(9) . . . . ?
C68 C69 C70 C56 -142.4(6) . . . . ?
C53 C69 C70 C71 142.8(6) . . . . ?
C68 C69 C70 C71 0.4(7) . . . . ?
C56 C70 C71 C72 0.7(9) . . . . ?
C69 C70 C71 C72 -142.5(6) . . . . ?
C56 C70 C71 C76 143.0(6) . . . . ?
C69 C70 C71 C76 -0.2(7) . . . . ?
C70 C71 C72 C73 138.1(6) . . . . ?
C76 C71 C72 C73 0.2(9) . . . . ?
C70 C71 C72 C58 -0.4(9) . . . . ?
C76 C71 C72 C58 -138.3(6) . . . . ?
C71 C72 C73 C74 -0.2(9) . . . . ?
C58 C72 C73 C74 142.5(6) . . . . ?
C71 C72 C73 C60 -142.7(6) . . . . ?
C58 C72 C73 C60 -0.1(7) . . . . ?
C72 C73 C74 C75 0.5(8) . . . . ?
C60 C73 C74 C75 138.8(6) . . . . ?
C72 C73 C74 C63 -138.2(6) . . . . ?
C60 C73 C74 C63 0.1(9) . . . . ?
C73 C74 C75 C76 -0.7(9) . . . . ?
C63 C74 C75 C76 142.3(6) . . . . ?
C73 C74 C75 C65 -142.5(6) . . . . ?
C63 C74 C75 C65 0.6(7) . . . . ?
C74 C75 C76 C68 -137.5(6) . . . . ?
C65 C75 C76 C68 0.0(9) . . . . ?
C74 C75 C76 C71 0.7(9) . . . . ?
C65 C75 C76 C71 138.2(6) . . . . ?
C67 C68 C76 C75 -0.6(9) . . . . ?
C69 C68 C76 C75 142.9(6) . . . . ?
C67 C68 C76 C71 -143.1(6) . . . . ?
C69 C68 C76 C71 0.3(6) . . . . ?
C72 C71 C76 C75 -0.4(9) . . . . ?
C70 C71 C76 C75 -143.0(6) . . . . ?
C72 C71 C76 C68 142.5(6) . . . . ?
C70 C71 C76 C68 -0.1(6) . . . . ?
S2A N1A S1A O1A 155.7(17) . . . . ?
S2A N1A S1A O2A 25(2) . . . . ?
S2A N1A S1A C77A -93.6(19) . . . . ?
S2B N1B S1B O1B -85.7(19) . . . . ?
S2B N1B S1B O2B 145.9(16) . . . . ?
S2B N1B S1B C77B 53.4(17) . . . . ?
S1A N1A S2A O4A 28(3) . . . . ?
S1A N1A S2A O3A 160.3(18) . . . . ?
S1A N1A S2A C78A -93.3(19) . . . . ?
S1B N1B S2B O4B -102(3) . . . . ?
S1B N1B S2B O3B 49.0(19) . . . . ?
S1B N1B S2B C78B 150.3(14) . . . . ?
O1A S1A C77A F1A 174.1(13) . . . . ?
O2A S1A C77A F1A -51.6(16) . . . . ?
N1A S1A C77A F1A 64.2(15) . . . . ?
O1A S1A C77A F2A 51.9(18) . . . . ?
O2A S1A C77A F2A -173.8(16) . . . . ?
N1A S1A C77A F2A -58.0(17) . . . . ?
O1A S1A C77A F3A -69.7(16) . . . . ?
O2A S1A C77A F3A 64.6(17) . . . . ?
N1A S1A C77A F3A -179.5(14) . . . . ?
O1B S1B C77B F2B -167(2) . . . . ?
O2B S1B C77B F2B -60(2) . . . . ?
N1B S1B C77B F2B 55(2) . . . . ?
O1B S1B C77B F3B 63(2) . . . . ?
O2B S1B C77B F3B 170.5(17) . . . . ?
N1B S1B C77B F3B -74.4(17) . . . . ?
O1B S1B C77B F1B -47(2) . . . . ?
O2B S1B C77B F1B 60.4(18) . . . . ?
N1B S1B C77B F1B 175.5(16) . . . . ?
O4A S2A C78A F6A 49.2(13) . . . . ?
O3A S2A C78A F6A -65.5(11) . . . . ?
N1A S2A C78A F6A -178.4(9) . . . . ?
O4A S2A C78A F4A -72.5(13) . . . . ?
O3A S2A C78A F4A 172.9(10) . . . . ?
N1A S2A C78A F4A 59.9(11) . . . . ?
O4A S2A C78A F5A 167.0(11) . . . . ?
O3A S2A C78A F5A 52.4(11) . . . . ?
N1A S2A C78A F5A -60.6(10) . . . . ?
O4B S2B C78B F4B 88.0(13) . . . . ?
O3B S2B C78B F4B -21.8(12) . . . . ?
N1B S2B C78B F4B -123.6(12) . . . . ?
O4B S2B C78B F5B -44.6(14) . . . . ?
O3B S2B C78B F5B -154.4(12) . . . . ?
N1B S2B C78B F5B 103.8(13) . . . . ?
O4B S2B C78B F6B -158.4(12) . . . . ?
O3B S2B C78B F6B 91.8(11) . . . . ?
N1B S2B C78B F6B -9.9(12) . . . . ?
C15 C7 C8 C17 2.7(10) . . . . ?
Ir1 C7 C8 C17 -103.7(6) . . . . ?
C15 C7 C8 Ir1 106.4(6) . . . . ?
C16 C9 C10 C18 3.0(11) . . . . ?
Ir1 C9 C10 C18 105.5(6) . . . . ?
C16 C9 C10 Ir1 -102.5(7) . . . . ?
C19 C11 C12 C21 -2.1(10) . . . . ?
Ir2 C11 C12 C21 104.6(6) . . . . ?
C19 C11 C12 Ir2 -106.7(6) . . . . ?
C20 C13 C14 C22 -3.6(10) . . . . ?
Ir2 C13 C14 C22 -106.0(6) . . . . ?
C20 C13 C14 Ir2 102.4(6) . . . . ?
C8 C7 C15 C16 -95.3(8) . . . . ?
Ir1 C7 C15 C16 -13.1(7) . . . . ?
C10 C9 C16 C15 44.0(9) . . . . ?
Ir1 C9 C16 C15 -37.8(7) . . . . ?
C7 C15 C16 C9 33.5(8) . . . . ?
C7 C8 C17 C18 44.9(9) . . . . ?
Ir1 C8 C17 C18 -36.1(7) . . . . ?
C9 C10 C18 C17 -95.3(8) . . . . ?
Ir1 C10 C18 C17 -13.1(7) . . . . ?
C8 C17 C18 C10 31.9(8) . . . . ?
C12 C11 C19 C20 93.7(8) . . . . ?
Ir2 C11 C19 C20 11.3(7) . . . . ?
C14 C13 C20 C19 -45.7(9) . . . . ?
Ir2 C13 C20 C19 36.1(7) . . . . ?
C11 C19 C20 C13 -31.4(8) . . . . ?
C11 C12 C21 C22 -46.3(9) . . . . ?
Ir2 C12 C21 C22 35.0(7) . . . . ?
C13 C14 C22 C21 94.6(8) . . . . ?
Ir2 C14 C22 C21 12.3(7) . . . . ?
C12 C21 C22 C14 -30.5(8) . . . . ?
C2 C1 C23 C24 -6.0(8) . . . . ?
C6 C1 C23 C24 -136.6(6) . . . . ?
Ir1 C1 C23 C24 77.4(7) . . . . ?
Li1A C1 C23 C24 -66.4(9) . . . . ?
C2 C1 C23 C37 141.3(5) . . . . ?
C6 C1 C23 C37 10.7(6) . . . . ?
Ir1 C1 C23 C37 -135.3(5) . . . . ?
Li1A C1 C23 C37 80.9(8) . . . . ?
C2 C1 C23 Li1A 60.4(8) . . . . ?
C6 C1 C23 Li1A -70.2(8) . . . . ?
Ir1 C1 C23 Li1A 143.7(8) . . . . ?
C37 C23 C24 C40 1.7(9) . . . . ?
C1 C23 C24 C40 146.1(6) . . . . ?
Li1A C23 C24 C40 92.4(8) . . . . ?
C37 C23 C24 C25 -137.3(6) . . . . ?
C1 C23 C24 C25 7.1(9) . . . . ?
Li1A C23 C24 C25 -46.6(8) . . . . ?
C23 C24 C25 C26 -0.1(9) . . . . ?
C40 C24 C25 C26 -143.8(6) . . . . ?
C23 C24 C25 C42 143.6(6) . . . . ?
C40 C24 C25 C42 -0.1(7) . . . . ?
C42 C25 C26 C27 -2.4(8) . . . . ?
C24 C25 C26 C27 136.6(6) . . . . ?
C42 C25 C26 C2 -147.1(6) . . . . ?
C24 C25 C26 C2 -8.1(9) . . . . ?
C42 C25 C26 Li1A -84.7(10) . . . . ?
C24 C25 C26 Li1A 54.3(10) . . . . ?
C42 C25 C26 Li1B -76.4(17) . . . . ?
C24 C25 C26 Li1B 62.6(17) . . . . ?
C1 C2 C26 C25 8.8(8) . . . . ?
C3 C2 C26 C25 143.8(5) . . . . ?
Ir1 C2 C26 C25 -74.5(7) . . . . ?
Li1A C2 C26 C25 76.5(16) . . . . ?
Li1B C2 C26 C25 88.6(17) . . . . ?
C1 C2 C26 C27 -138.4(5) . . . . ?
C3 C2 C26 C27 -3.4(6) . . . . ?
Ir1 C2 C26 C27 138.3(4) . . . . ?
Li1A C2 C26 C27 -70.7(16) . . . . ?
Li1B C2 C26 C27 -58.6(16) . . . . ?
C1 C2 C26 Li1A -67.7(16) . . . . ?
C3 C2 C26 Li1A 67.3(16) . . . . ?
Ir1 C2 C26 Li1A -151.0(16) . . . . ?
C1 C2 C26 Li1B -79.8(16) . . . . ?
C3 C2 C26 Li1B 55.2(16) . . . . ?
Ir1 C2 C26 Li1B -163.1(17) . . . . ?
C25 C26 C27 C44 2.9(8) . . . . ?
C2 C26 C27 C44 151.7(5) . . . . ?
Li1A C26 C27 C44 91.6(11) . . . . ?
Li1B C26 C27 C44 94.8(12) . . . . ?
C25 C26 C27 C28 -143.3(5) . . . . ?
C2 C26 C27 C28 5.6(6) . . . . ?
Li1A C26 C27 C28 -54.6(10) . . . . ?
Li1B C26 C27 C28 -51.4(11) . . . . ?
C25 C26 C27 Li1B -92.0(12) . . . . ?
C2 C26 C27 Li1B 56.9(11) . . . . ?
C25 C26 C27 Li1A -88.7(11) . . . . ?
C2 C26 C27 Li1A 60.2(10) . . . . ?
C44 C27 C28 C29 -3.5(9) . . . . ?
C26 C27 C28 C29 142.8(5) . . . . ?
Li1B C27 C28 C29 80(2) . . . . ?
Li1A C27 C28 C29 90.0(10) . . . . ?
C44 C27 C28 C3 -151.9(5) . . . . ?
C26 C27 C28 C3 -5.5(6) . . . . ?
Li1B C27 C28 C3 -68(2) . . . . ?
Li1A C27 C28 C3 -58.3(9) . . . . ?
C44 C27 C28 Li1B -84(2) . . . . ?
C26 C27 C28 Li1B 63(2) . . . . ?
C44 C27 C28 Li1A -93.6(10) . . . . ?
C26 C27 C28 Li1A 52.8(9) . . . . ?
C4 C3 C28 C29 -8.4(8) . . . . ?
C2 C3 C28 C29 -143.7(5) . . . . ?
Ir2 C3 C28 C29 74.8(7) . . . . ?
Li1B C3 C28 C29 -67(2) . . . . ?
Li1A C3 C28 C29 -79.9(14) . . . . ?
C4 C3 C28 C27 138.6(5) . . . . ?
C2 C3 C28 C27 3.3(6) . . . . ?
Ir2 C3 C28 C27 -138.2(4) . . . . ?
Li1B C3 C28 C27 80(2) . . . . ?
Li1A C3 C28 C27 67.1(14) . . . . ?
C4 C3 C28 Li1B 58(2) . . . . ?
C2 C3 C28 Li1B -77(2) . . . . ?
Ir2 C3 C28 Li1B 142(2) . . . . ?
C4 C3 C28 Li1A 71.5(14) . . . . ?
C2 C3 C28 Li1A -63.9(14) . . . . ?
Ir2 C3 C28 Li1A 154.7(14) . . . . ?
C27 C28 C29 C46 2.8(9) . . . . ?
C3 C28 C29 C46 147.1(6) . . . . ?
Li1B C28 C29 C46 86.2(13) . . . . ?
Li1A C28 C29 C46 83.4(10) . . . . ?
C27 C28 C29 C30 -136.4(6) . . . . ?
C3 C28 C29 C30 7.8(9) . . . . ?
Li1B C28 C29 C30 -53.1(13) . . . . ?
Li1A C28 C29 C30 -55.9(10) . . . . ?
C27 C28 C29 Li1B -83.4(13) . . . . ?
C3 C28 C29 Li1B 60.9(13) . . . . ?
C28 C29 C30 C31 -0.1(9) . . . . ?
C46 C29 C30 C31 -144.1(6) . . . . ?
Li1B C29 C30 C31 -48.0(17) . . . . ?
C28 C29 C30 C48 143.7(6) . . . . ?
C46 C29 C30 C48 -0.3(7) . . . . ?
Li1B C29 C30 C48 95.8(16) . . . . ?
C28 C29 C30 Li1B 47.9(16) . . . . ?
C46 C29 C30 Li1B -96.1(16) . . . . ?
C48 C30 C31 C32 -2.7(9) . . . . ?
C29 C30 C31 C32 136.5(6) . . . . ?
Li1B C30 C31 C32 87.0(16) . . . . ?
C48 C30 C31 C4 -145.7(6) . . . . ?
C29 C30 C31 C4 -6.6(9) . . . . ?
Li1B C30 C31 C4 -56.1(16) . . . . ?
C48 C30 C31 Li1B -89.7(16) . . . . ?
C29 C30 C31 Li1B 49.5(16) . . . . ?
C3 C4 C31 C30 5.5(8) . . . . ?
C5 C4 C31 C30 135.7(6) . . . . ?
Ir2 C4 C31 C30 -78.0(7) . . . . ?
Li1B C4 C31 C30 62.1(14) . . . . ?
Li1A C4 C31 C30 66.3(9) . . . . ?
C3 C4 C31 C32 -140.5(5) . . . . ?
C5 C4 C31 C32 -10.4(6) . . . . ?
Ir2 C4 C31 C32 136.0(5) . . . . ?
Li1B C4 C31 C32 -83.9(14) . . . . ?
Li1A C4 C31 C32 -79.7(9) . . . . ?
C3 C4 C31 Li1B -56.6(14) . . . . ?
C5 C4 C31 Li1B 73.5(14) . . . . ?
Ir2 C4 C31 Li1B -140.1(14) . . . . ?
C30 C31 C32 C50 3.3(9) . . . . ?
C4 C31 C32 C50 150.6(6) . . . . ?
Li1B C31 C32 C50 84(2) . . . . ?
C30 C31 C32 C33 -140.5(6) . . . . ?
C4 C31 C32 C33 6.8(6) . . . . ?
Li1B C31 C32 C33 -60(2) . . . . ?
C50 C32 C33 C34 1.3(9) . . . . ?
C31 C32 C33 C34 145.6(6) . . . . ?
C50 C32 C33 C5 -144.2(6) . . . . ?
C31 C32 C33 C5 0.0(7) . . . . ?
C6 C5 C33 C34 -2.8(9) . . . . ?
C4 C5 C33 C34 -152.1(5) . . . . ?
Li1A C5 C33 C34 -76.3(15) . . . . ?
Li1B C5 C33 C34 -87.9(18) . . . . ?
C6 C5 C33 C32 142.6(6) . . . . ?
C4 C5 C33 C32 -6.7(7) . . . . ?
Li1A C5 C33 C32 69.2(14) . . . . ?
Li1B C5 C33 C32 57.5(17) . . . . ?
C32 C33 C34 C35 -139.4(6) . . . . ?
C5 C33 C34 C35 2.2(9) . . . . ?
C32 C33 C34 C52 -2.0(9) . . . . ?
C5 C33 C34 C52 139.6(6) . . . . ?
C33 C34 C35 C36 0.0(9) . . . . ?
C52 C34 C35 C36 -141.6(6) . . . . ?
C33 C34 C35 C54 141.6(6) . . . . ?
C52 C34 C35 C54 -0.1(7) . . . . ?
C34 C35 C36 C6 -1.7(9) . . . . ?
C54 C35 C36 C6 -139.2(6) . . . . ?
C34 C35 C36 C37 138.2(6) . . . . ?
C54 C35 C36 C37 0.8(9) . . . . ?
C5 C6 C36 C35 1.1(9) . . . . ?
C1 C6 C36 C35 151.2(5) . . . . ?
Li1A C6 C36 C35 78.4(14) . . . . ?
Li1B C6 C36 C35 68.2(17) . . . . ?
C5 C6 C36 C37 -142.5(6) . . . . ?
C1 C6 C36 C37 7.6(6) . . . . ?
Li1A C6 C36 C37 -65.2(13) . . . . ?
Li1B C6 C36 C37 -75.4(17) . . . . ?
C35 C36 C37 C38 -0.9(9) . . . . ?
C6 C36 C37 C38 143.7(6) . . . . ?
C35 C36 C37 C23 -145.2(6) . . . . ?
C6 C36 C37 C23 -0.6(7) . . . . ?
C24 C23 C37 C38 -2.8(9) . . . . ?
C1 C23 C37 C38 -151.3(6) . . . . ?
Li1A C23 C37 C38 -91.0(9) . . . . ?
C24 C23 C37 C36 141.9(6) . . . . ?
C1 C23 C37 C36 -6.6(7) . . . . ?
Li1A C23 C37 C36 53.7(9) . . . . ?
C36 C37 C38 C39 -138.1(6) . . . . ?
C23 C37 C38 C39 1.8(9) . . . . ?
C36 C37 C38 C55 0.2(9) . . . . ?
C23 C37 C38 C55 140.2(6) . . . . ?
C37 C38 C39 C40 0.4(9) . . . . ?
C55 C38 C39 C40 -141.9(6) . . . . ?
C37 C38 C39 C57 141.8(6) . . . . ?
C55 C38 C39 C57 -0.5(7) . . . . ?
C38 C39 C40 C24 -1.5(9) . . . . ?
C57 C39 C40 C24 -139.0(6) . . . . ?
C38 C39 C40 C41 138.4(6) . . . . ?
C57 C39 C40 C41 0.9(9) . . . . ?
C23 C24 C40 C39 0.4(9) . . . . ?
C25 C24 C40 C39 143.6(6) . . . . ?
C23 C24 C40 C41 -143.7(6) . . . . ?
C25 C24 C40 C41 -0.5(7) . . . . ?
C39 C40 C41 C59 -2.0(9) . . . . ?
C24 C40 C41 C59 141.7(6) . . . . ?
C39 C40 C41 C42 -142.8(6) . . . . ?
C24 C40 C41 C42 1.0(7) . . . . ?
C26 C25 C42 C43 0.6(9) . . . . ?
C24 C25 C42 C43 -142.9(6) . . . . ?
C26 C25 C42 C41 144.2(6) . . . . ?
C24 C25 C42 C41 0.7(7) . . . . ?
C59 C41 C42 C43 1.3(9) . . . . ?
C40 C41 C42 C43 142.7(6) . . . . ?
C59 C41 C42 C25 -142.3(6) . . . . ?
C40 C41 C42 C25 -1.0(7) . . . . ?
C25 C42 C43 C44 0.9(9) . . . . ?
C41 C42 C43 C44 -138.4(6) . . . . ?
C25 C42 C43 C61 138.4(6) . . . . ?
C41 C42 C43 C61 -0.8(9) . . . . ?
C28 C27 C44 C45 1.7(9) . . . . ?
C26 C27 C44 C45 -140.5(6) . . . . ?
Li1B C27 C44 C45 -58(2) . . . . ?
Li1A C27 C44 C45 -71.2(15) . . . . ?
C28 C27 C44 C43 140.8(6) . . . . ?
C26 C27 C44 C43 -1.4(9) . . . . ?
Li1B C27 C44 C43 81(2) . . . . ?
Li1A C27 C44 C43 67.8(15) . . . . ?
C42 C43 C44 C27 -0.4(9) . . . . ?
C61 C43 C44 C27 -142.7(6) . . . . ?
C42 C43 C44 C45 142.9(6) . . . . ?
C61 C43 C44 C45 0.7(7) . . . . ?
C27 C44 C45 C46 0.9(9) . . . . ?
C43 C44 C45 C46 -142.3(6) . . . . ?
C27 C44 C45 C62 142.4(6) . . . . ?
C43 C44 C45 C62 -0.7(7) . . . . ?
C44 C45 C46 C47 138.0(6) . . . . ?
C62 C45 C46 C47 0.7(9) . . . . ?
C44 C45 C46 C29 -1.6(9) . . . . ?
C62 C45 C46 C29 -139.0(6) . . . . ?
C28 C29 C46 C45 -0.2(9) . . . . ?
C30 C29 C46 C45 143.6(6) . . . . ?
Li1B C29 C46 C45 65.4(19) . . . . ?
C28 C29 C46 C47 -144.1(6) . . . . ?
C30 C29 C46 C47 -0.3(7) . . . . ?
Li1B C29 C46 C47 -78.5(19) . . . . ?
C45 C46 C47 C64 -1.3(9) . . . . ?
C29 C46 C47 C64 142.4(6) . . . . ?
C45 C46 C47 C48 -142.9(6) . . . . ?
C29 C46 C47 C48 0.8(7) . . . . ?
C64 C47 C48 C49 1.4(9) . . . . ?
C46 C47 C48 C49 143.0(6) . . . . ?
C64 C47 C48 C30 -142.6(6) . . . . ?
C46 C47 C48 C30 -0.9(7) . . . . ?
C31 C30 C48 C49 0.3(9) . . . . ?
C29 C30 C48 C49 -143.2(6) . . . . ?
Li1B C30 C48 C49 -69.9(13) . . . . ?
C31 C30 C48 C47 144.3(6) . . . . ?
C29 C30 C48 C47 0.8(7) . . . . ?
Li1B C30 C48 C47 74.1(12) . . . . ?
C47 C48 C49 C50 -138.2(6) . . . . ?
C30 C48 C49 C50 1.5(9) . . . . ?
C47 C48 C49 C66 -1.5(9) . . . . ?
C30 C48 C49 C66 138.2(6) . . . . ?
C65 C66 C49 C48 0.7(9) . . . . ?
C67 C66 C49 C48 -141.6(6) . . . . ?
C65 C66 C49 C50 141.9(6) . . . . ?
C67 C66 C49 C50 -0.4(7) . . . . ?
C33 C32 C50 C49 138.2(6) . . . . ?
C31 C32 C50 C49 -1.6(9) . . . . ?
C33 C32 C50 C51 0.1(9) . . . . ?
C31 C32 C50 C51 -139.6(6) . . . . ?
C48 C49 C50 C32 -0.8(9) . . . . ?
C66 C49 C50 C32 -142.3(6) . . . . ?
C48 C49 C50 C51 141.1(6) . . . . ?
C66 C49 C50 C51 -0.3(7) . . . . ?
C32 C50 C51 C52 -0.9(9) . . . . ?
C49 C50 C51 C52 -143.1(6) . . . . ?
C32 C50 C51 C67 143.1(6) . . . . ?
C49 C50 C51 C67 0.9(7) . . . . ?
C68 C67 C51 C52 0.7(9) . . . . ?
C66 C67 C51 C52 142.9(6) . . . . ?
C68 C67 C51 C50 -143.4(6) . . . . ?
C66 C67 C51 C50 -1.2(7) . . . . ?
C50 C51 C52 C34 0.2(9) . . . . ?
C67 C51 C52 C34 -138.9(6) . . . . ?
C50 C51 C52 C53 138.7(6) . . . . ?
C67 C51 C52 C53 -0.5(9) . . . . ?
C33 C34 C52 C51 1.2(9) . . . . ?
C35 C34 C52 C51 142.9(6) . . . . ?
C33 C34 C52 C53 -141.8(6) . . . . ?
C35 C34 C52 C53 -0.2(7) . . . . ?
C70 C69 C53 C54 0.1(9) . . . . ?
C68 C69 C53 C54 138.6(6) . . . . ?
C70 C69 C53 C52 -138.1(6) . . . . ?
C68 C69 C53 C52 0.4(9) . . . . ?
C51 C52 C53 C69 -0.1(9) . . . . ?
C34 C52 C53 C69 142.8(6) . . . . ?
C51 C52 C53 C54 -142.6(6) . . . . ?
C34 C52 C53 C54 0.3(7) . . . . ?
C69 C53 C54 C55 -0.4(9) . . . . ?
C52 C53 C54 C55 141.9(6) . . . . ?
C69 C53 C54 C35 -142.6(6) . . . . ?
C52 C53 C54 C35 -0.3(7) . . . . ?
C36 C35 C54 C55 -0.1(9) . . . . ?
C34 C35 C54 C55 -141.5(6) . . . . ?
C36 C35 C54 C53 141.7(6) . . . . ?
C34 C35 C54 C53 0.2(7) . . . . ?
C53 C54 C55 C38 -137.5(6) . . . . ?
C35 C54 C55 C38 -0.6(9) . . . . ?
C53 C54 C55 C56 0.7(9) . . . . ?
C35 C54 C55 C56 137.6(6) . . . . ?
C37 C38 C55 C54 0.5(9) . . . . ?
C39 C38 C55 C54 143.2(6) . . . . ?
C37 C38 C55 C56 -142.3(6) . . . . ?
C39 C38 C55 C56 0.3(7) . . . . ?
C69 C70 C56 C55 0.4(9) . . . . ?
C71 C70 C56 C55 -138.1(6) . . . . ?
C69 C70 C56 C57 137.8(6) . . . . ?
C71 C70 C56 C57 -0.7(9) . . . . ?
C54 C55 C56 C70 -0.8(9) . . . . ?
C38 C55 C56 C70 142.0(6) . . . . ?
C54 C55 C56 C57 -142.8(6) . . . . ?
C38 C55 C56 C57 0.0(7) . . . . ?
C40 C39 C57 C58 0.0(9) . . . . ?
C38 C39 C57 C58 -141.9(6) . . . . ?
C40 C39 C57 C56 142.4(6) . . . . ?
C38 C39 C57 C56 0.5(7) . . . . ?
C70 C56 C57 C58 0.4(9) . . . . ?
C55 C56 C57 C58 142.3(6) . . . . ?
C70 C56 C57 C39 -142.2(6) . . . . ?
C55 C56 C57 C39 -0.3(7) . . . . ?
C39 C57 C58 C72 137.7(6) . . . . ?
C56 C57 C58 C72 -0.1(9) . . . . ?
C39 C57 C58 C59 0.2(9) . . . . ?
C56 C57 C58 C59 -137.7(6) . . . . ?
C71 C72 C58 C57 0.1(9) . . . . ?
C73 C72 C58 C57 -142.7(6) . . . . ?
C71 C72 C58 C59 142.3(6) . . . . ?
C73 C72 C58 C59 -0.6(7) . . . . ?
C40 C41 C59 C60 -137.5(6) . . . . ?
C42 C41 C59 C60 -1.0(9) . . . . ?
C40 C41 C59 C58 2.1(9) . . . . ?
C42 C41 C59 C58 138.5(6) . . . . ?
C57 C58 C59 C41 -1.2(9) . . . . ?
C72 C58 C59 C41 -143.5(6) . . . . ?
C57 C58 C59 C60 143.2(6) . . . . ?
C72 C58 C59 C60 1.0(7) . . . . ?
C41 C59 C60 C61 0.2(9) . . . . ?
C58 C59 C60 C61 -143.5(6) . . . . ?
C41 C59 C60 C73 142.7(6) . . . . ?
C58 C59 C60 C73 -1.0(7) . . . . ?
C74 C73 C60 C61 -0.1(9) . . . . ?
C72 C73 C60 C61 142.8(6) . . . . ?
C74 C73 C60 C59 -142.1(6) . . . . ?
C72 C73 C60 C59 0.7(7) . . . . ?
C59 C60 C61 C43 0.3(9) . . . . ?
C73 C60 C61 C43 -137.6(6) . . . . ?
C59 C60 C61 C62 138.0(6) . . . . ?
C73 C60 C61 C62 0.1(9) . . . . ?
C42 C43 C61 C60 0.0(9) . . . . ?
C44 C43 C61 C60 141.9(6) . . . . ?
C42 C43 C61 C62 -142.3(6) . . . . ?
C44 C43 C61 C62 -0.4(7) . . . . ?
C46 C45 C62 C63 0.3(9) . . . . ?
C44 C45 C62 C63 -141.3(6) . . . . ?
C46 C45 C62 C61 142.2(6) . . . . ?
C44 C45 C62 C61 0.5(7) . . . . ?
C60 C61 C62 C63 -0.2(8) . . . . ?
C43 C61 C62 C63 142.0(6) . . . . ?
C60 C61 C62 C45 -142.3(6) . . . . ?
C43 C61 C62 C45 -0.1(7) . . . . ?
C45 C62 C63 C64 -0.8(9) . . . . ?
C61 C62 C63 C64 -138.0(6) . . . . ?
C45 C62 C63 C74 137.5(6) . . . . ?
C61 C62 C63 C74 0.3(9) . . . . ?
C73 C74 C63 C62 -0.3(9) . . . . ?
C75 C74 C63 C62 -143.2(6) . . . . ?
C73 C74 C63 C64 142.3(6) . . . . ?
C75 C74 C63 C64 -0.6(7) . . . . ?
C48 C47 C64 C65 -0.5(9) . . . . ?
C46 C47 C64 C65 -137.5(6) . . . . ?
C48 C47 C64 C63 137.9(6) . . . . ?
C46 C47 C64 C63 0.8(9) . . . . ?
C62 C63 C64 C47 0.2(9) . . . . ?
C74 C63 C64 C47 -142.6(6) . . . . ?
C62 C63 C64 C65 143.2(6) . . . . ?
C74 C63 C64 C65 0.4(7) . . . . ?
C67 C66 C65 C64 138.0(6) . . . . ?
C49 C66 C65 C64 0.2(9) . . . . ?
C67 C66 C65 C75 -1.0(9) . . . . ?
C49 C66 C65 C75 -138.8(6) . . . . ?
C47 C64 C65 C66 -0.2(9) . . . . ?
C63 C64 C65 C66 -143.3(6) . . . . ?
C47 C64 C65 C75 143.0(6) . . . . ?
C63 C64 C65 C75 -0.1(7) . . . . ?
C76 C75 C65 C66 0.7(9) . . . . ?
C74 C75 C65 C66 143.0(6) . . . . ?
C76 C75 C65 C64 -142.5(6) . . . . ?
C74 C75 C65 C64 -0.3(7) . . . . ?
Cl1B C79B C80B Cl4B 68.7(13) . . . . ?
Cl2B C79B C80B Cl4B -172.3(8) . . . . ?
Cl1B C79B C80B Cl3B -53.1(12) . . . . ?
Cl2B C79B C80B Cl3B 65.9(13) . . . . ?
Cl1A C79A C80A Cl4A 54(2) . . . . ?
Cl2A C79A C80A Cl4A -175.9(12) . . . . ?
Cl1A C79A C80A Cl3A -54.2(18) . . . . ?
Cl2A C79A C80A Cl3A 76.0(16) . . . . ?
