#------------------------------------------------------------------------------
#$Date: 2025-11-25 12:46:59 +0100 (Tue 25 de Nov de 2025) $
#$Revision: 303377 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/12/7251287.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_7251287
loop_
_publ_author_name
'Groslambert, Loic'
'Padilla-Hernandez, Andres'
'Hasija, Avantika'
'Aubert, Emmanuel'
'Pale, Patrick'
'Mamane, Victor'
_publ_section_title
;
 Supramolecular Assemblies Involving Triaryltelluronium Cations: Combining
 Chalcogen Bonding, Hydrogen Bonding and Lone Pair--pi Interactions
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D5CE00866B
_journal_year                    2025
_chemical_formula_moiety         'C32 H12 B F24, C24 H9 F18 Te, 4(C4 H8 O)'
_chemical_formula_sum            'C72 H53 B F42 O4 Te'
_chemical_formula_weight         1918.55
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2025-08-26 deposited with the CCDC.	2025-11-25 downloaded from the CCDC.
;
_cell_angle_alpha                97.224(2)
_cell_angle_beta                 105.154(2)
_cell_angle_gamma                112.516(2)
_cell_formula_units_Z            4
_cell_length_a                   19.5618(10)
_cell_length_b                   20.8276(9)
_cell_length_c                   21.5393(11)
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.61
_cell_measurement_theta_min      2.16
_cell_volume                     7569.6(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       'φ and ω shuterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1880
_diffrn_reflns_av_unetI/netI     0.0953
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            318030
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.983
_diffrn_reflns_theta_min         1.941
_diffrn_source                   'Mo-ImuS 3.0 microfocus tube'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.7382
_exptl_absorpt_correction_T_min  0.6870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_description       plate
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.821
_refine_diff_density_min         -1.619
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2134
_refine_ls_number_reflns         36315
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0878
_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)+(0.0668P)²+57.3758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2255
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22681
_reflns_number_total             36315
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00866b2.cif
_cod_data_source_block           pplg221117_02
_cod_original_cell_volume        7569.6(6)
_cod_database_code               7251287
_shelx_shelxl_version_number     2014/7
_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   0.947
_shelx_estimated_absorpt_t_max   0.968
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
C1 C 0.7652(3) 0.7208(3) 0.6137(3) 0.0221(12) Uani 1 1 d . . . . .
C2 C 0.7294(4) 0.6519(3) 0.6203(3) 0.0265(13) Uani 1 1 d . . . . .
H2 H 0.7414 0.6151 0.6024 0.032 Uiso 1 1 calc R U . . .
C3 C 0.6754(4) 0.6375(3) 0.6537(3) 0.0269(13) Uani 1 1 d . . . . .
C4 C 0.6575(4) 0.6909(4) 0.6803(3) 0.0295(14) Uani 1 1 d . . . . .
H4 H 0.6206 0.6805 0.7032 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6943(3) 0.7595(3) 0.6729(3) 0.0253(13) Uani 1 1 d . . . . .
C6 C 0.7485(4) 0.7757(3) 0.6400(3) 0.0250(13) Uani 1 1 d . . . . .
H6 H 0.7738 0.8231 0.6355 0.030 Uiso 1 1 calc R U . . .
C7 C 0.6340(4) 0.5626(4) 0.6583(4) 0.0340(15) Uani 1 1 d . . . . .
C8 C 0.6755(4) 0.8188(3) 0.6996(4) 0.0298(14) Uani 1 1 d . . . . .
C9 C 0.9243(4) 0.8437(3) 0.6224(3) 0.0239(12) Uani 1 1 d . . . . .
C10 C 0.9521(4) 0.8511(3) 0.6903(3) 0.0262(13) Uani 1 1 d . . . . .
H10 H 0.9287 0.8130 0.7090 0.031 Uiso 1 1 calc R U . . .
C11 C 1.0145(4) 0.9148(4) 0.7304(3) 0.0292(14) Uani 1 1 d . . . . .
C12 C 1.0472(4) 0.9714(4) 0.7042(3) 0.0314(15) Uani 1 1 d . . . . .
H12 H 1.0898 1.0150 0.7323 0.038 Uiso 1 1 calc R U . . .
C13 C 1.0174(4) 0.9643(4) 0.6366(3) 0.0323(15) Uani 1 1 d . . . . .
C14 C 0.9573(4) 0.8999(3) 0.5944(3) 0.0280(14) Uani 1 1 d . . . . .
H14 H 0.9392 0.8943 0.5478 0.034 Uiso 1 1 calc R U . . .
C15 C 1.0463(4) 0.9223(4) 0.8028(4) 0.0357(16) Uani 1 1 d . . . . .
C16 C 1.0528(5) 1.0260(4) 0.6084(4) 0.0447(19) Uani 1 1 d . . . . .
C17 C 0.9050(4) 0.6881(3) 0.5875(3) 0.0261(13) Uani 1 1 d . . . . .
C18 C 0.9367(4) 0.6690(3) 0.5420(3) 0.0263(13) Uani 1 1 d . . . . .
H18 H 0.9231 0.6767 0.4988 0.032 Uiso 1 1 calc R U . . .
C19 C 0.9887(4) 0.6385(4) 0.5600(4) 0.0320(15) Uani 1 1 d . . . . .
C20 C 1.0085(4) 0.6281(4) 0.6238(4) 0.0358(16) Uani 1 1 d . . . . .
H20 H 1.0440 0.6073 0.6366 0.043 Uiso 1 1 calc R U . . .
C21 C 0.9763(4) 0.6480(4) 0.6681(4) 0.0360(16) Uani 1 1 d . . . . .
C22 C 0.9239(4) 0.6781(3) 0.6505(3) 0.0293(14) Uani 1 1 d . . . . .
H22 H 0.9017 0.6915 0.6813 0.035 Uiso 1 1 calc R U . . .
C23 C 1.0246(5) 0.6191(4) 0.5126(4) 0.0399(17) Uani 1 1 d D . . . .
C24 C 0.9992(6) 0.6374(6) 0.7374(5) 0.055(2) Uani 1 1 d . . . . .
C25 C 0.6421(4) 0.2904(3) 0.4383(3) 0.0254(13) Uani 1 1 d . . . . .
C26 C 0.5744(4) 0.2934(3) 0.4452(3) 0.0263(13) Uani 1 1 d . . . . .
H26 H 0.5252 0.2627 0.4120 0.032 Uiso 1 1 calc R U . . .
C27 C 0.5761(4) 0.3395(4) 0.4990(3) 0.0316(15) Uani 1 1 d . . . . .
C28 C 0.6474(4) 0.3857(4) 0.5486(3) 0.0333(15) Uani 1 1 d . . . . .
H28 H 0.6490 0.4166 0.5860 0.040 Uiso 1 1 calc R U . . .
C29 C 0.7154(4) 0.3851(4) 0.5417(3) 0.0333(15) Uani 1 1 d . . . . .
C30 C 0.7130(4) 0.3384(3) 0.4882(3) 0.0276(14) Uani 1 1 d . . . . .
H30 H 0.7608 0.3389 0.4854 0.033 Uiso 1 1 calc R U . . .
C31 C 0.5021(4) 0.3415(4) 0.5029(4) 0.0414(18) Uani 1 1 d . . . . .
C32 C 0.7930(5) 0.4356(4) 0.5924(4) 0.0433(19) Uani 1 1 d . . . . .
C33 C 0.6517(4) 0.2955(3) 0.3229(3) 0.0248(13) Uani 1 1 d . . . . .
C34 C 0.7261(4) 0.3458(3) 0.3263(3) 0.0277(14) Uani 1 1 d . . . . .
H34 H 0.7719 0.3453 0.3548 0.033 Uiso 1 1 calc R U . . .
C35 C 0.7343(4) 0.3964(4) 0.2887(4) 0.0309(14) Uani 1 1 d . . . . .
C36 C 0.6694(4) 0.3989(4) 0.2470(4) 0.0336(15) Uani 1 1 d . . . . .
H36 H 0.6751 0.4322 0.2201 0.040 Uiso 1 1 calc R U . . .
C37 C 0.5960(4) 0.3527(3) 0.2449(3) 0.0291(14) Uani 1 1 d . . . . .
C38 C 0.5869(4) 0.3018(3) 0.2819(3) 0.0255(13) Uani 1 1 d . . . . .
H38 H 0.5355 0.2703 0.2793 0.031 Uiso 1 1 calc R U . . .
C39 C 0.8145(4) 0.4514(4) 0.2951(4) 0.0429(19) Uani 1 1 d . . . . .
C40 C 0.5250(4) 0.3565(4) 0.2025(4) 0.0353(16) Uani 1 1 d . . . . .
C41 C 0.7073(3) 0.2110(3) 0.3896(3) 0.0233(12) Uani 1 1 d . . . . .
C42 C 0.7461(3) 0.2004(3) 0.3456(3) 0.0260(13) Uani 1 1 d . . . . .
H42 H 0.7391 0.2172 0.3064 0.031 Uiso 1 1 calc R U . . .
C43 C 0.7945(3) 0.1658(3) 0.3584(3) 0.0263(13) Uani 1 1 d . . . . .
C44 C 0.8058(4) 0.1394(3) 0.4143(3) 0.0299(14) Uani 1 1 d . . . . .
H44 H 0.8380 0.1148 0.4220 0.036 Uiso 1 1 calc R U . . .
C45 C 0.7686(4) 0.1501(3) 0.4584(3) 0.0276(14) Uani 1 1 d . . . . .
C46 C 0.7207(4) 0.1856(3) 0.4462(3) 0.0258(13) Uani 1 1 d . . . . .
H46 H 0.6964 0.1927 0.4776 0.031 Uiso 1 1 calc R U . . .
C47 C 0.8361(4) 0.1554(4) 0.3118(4) 0.0370(16) Uani 1 1 d . . . . .
C48 C 0.7770(5) 0.1228(4) 0.5196(4) 0.0386(17) Uani 1 1 d . . . . .
C49 C 0.5570(3) 0.1679(3) 0.3387(3) 0.0231(12) Uani 1 1 d . . . . .
C50 C 0.5226(4) 0.1362(3) 0.2706(3) 0.0272(13) Uani 1 1 d . . . . .
H50 H 0.5469 0.1586 0.2414 0.033 Uiso 1 1 calc R U . . .
C51 C 0.4539(4) 0.0726(4) 0.2441(3) 0.0307(14) Uani 1 1 d . . . . .
C52 C 0.4170(4) 0.0377(4) 0.2844(3) 0.0314(15) Uani 1 1 d . . . . .
H52 H 0.3695 -0.0053 0.2661 0.038 Uiso 1 1 calc R U . . .
C53 C 0.4509(4) 0.0671(3) 0.3528(3) 0.0280(14) Uani 1 1 d . . . . .
C54 C 0.5195(4) 0.1304(3) 0.3790(3) 0.0257(13) Uani 1 1 d . . . . .
H54 H 0.5420 0.1490 0.4259 0.031 Uiso 1 1 calc R U . . .
C55 C 0.4201(5) 0.0406(4) 0.1712(4) 0.0399(17) Uani 1 1 d . . . . .
C56 C 0.4135(4) 0.0299(4) 0.3983(4) 0.0367(16) Uani 1 1 d . . . . .
C57 C 0.5206(4) 0.1691(3) 0.8760(3) 0.0262(13) Uani 1 1 d . . . . .
C58 C 0.5085(4) 0.1381(3) 0.8117(3) 0.0254(13) Uani 1 1 d . . . . .
H58 H 0.5467 0.1591 0.7917 0.030 Uiso 1 1 calc R U . . .
C59 C 0.4413(4) 0.0768(3) 0.7762(3) 0.0289(14) Uani 1 1 d . . . . .
C60 C 0.3843(4) 0.0454(4) 0.8045(4) 0.0337(15) Uani 1 1 d . . . . .
H60 H 0.3381 0.0028 0.7799 0.040 Uiso 1 1 calc R U . . .
C61 C 0.3960(4) 0.0772(4) 0.8689(4) 0.0339(15) Uani 1 1 d . . . . .
C62 C 0.4642(4) 0.1381(4) 0.9059(3) 0.0310(14) Uani 1 1 d . . . . .
H62 H 0.4728 0.1586 0.9508 0.037 Uiso 1 1 calc R U . . .
C63 C 0.4257(4) 0.0434(4) 0.7051(4) 0.0405(18) Uani 1 1 d . . . . .
C64 C 0.3347(5) 0.0472(5) 0.9006(4) 0.050(2) Uani 1 1 d . . . . .
C65 C 0.7034(3) 0.2175(3) 0.9271(3) 0.0265(13) Uani 1 1 d . . . . .
C66 C 0.7426(4) 0.2037(4) 0.9835(3) 0.0303(14) Uani 1 1 d . . . . .
H66 H 0.7323 0.2125 1.0237 0.036 Uiso 1 1 calc R U . . .
C67 C 0.7967(4) 0.1772(4) 0.9808(3) 0.0320(15) Uani 1 1 d . . . . .
C68 C 0.8123(4) 0.1653(4) 0.9227(4) 0.0384(17) Uani 1 1 d . . . . .
H68 H 0.8493 0.1467 0.9209 0.046 Uiso 1 1 calc R U . . .
C69 C 0.7739(4) 0.1806(4) 0.8671(4) 0.0355(16) Uani 1 1 d . . . . .
C70 C 0.7191(4) 0.2068(3) 0.8684(3) 0.0281(14) Uani 1 1 d . . . . .
H70 H 0.6928 0.2172 0.8300 0.034 Uiso 1 1 calc R U . . .
C71 C 0.7933(5) 0.1703(5) 0.8059(4) 0.057(2) Uani 1 1 d D . . . .
C72 C 0.8377(5) 0.1609(5) 1.0421(4) 0.051(2) Uani 1 1 d . . . . .
C73 C 0.6340(4) 0.3194(3) 0.8651(3) 0.0244(13) Uani 1 1 d . . . . .
C74 C 0.5672(4) 0.3212(3) 0.8247(3) 0.0260(13) Uani 1 1 d . . . . .
H74 H 0.5168 0.2925 0.8263 0.031 Uiso 1 1 calc R U . . .
C75 C 0.5755(4) 0.3659(3) 0.7819(3) 0.0254(13) Uani 1 1 d . . . . .
C76 C 0.6482(4) 0.4080(4) 0.7789(3) 0.0299(14) Uani 1 1 d . . . . .
H76 H 0.6530 0.4384 0.7493 0.036 Uiso 1 1 calc R U . . .
C77 C 0.7137(4) 0.4052(4) 0.8197(4) 0.0322(15) Uani 1 1 d . . . . .
C78 C 0.7075(4) 0.3618(3) 0.8639(4) 0.0320(15) Uani 1 1 d . . . . .
H78 H 0.7532 0.3614 0.8929 0.038 Uiso 1 1 calc R U . . .
C79 C 0.5031(4) 0.3708(4) 0.7405(4) 0.0398(17) Uani 1 1 d . . . . .
C80 C 0.7908(5) 0.4499(6) 0.8174(6) 0.065(3) Uani 1 1 d . . . . .
C81 C 0.0434(3) 0.1545(3) 0.8600(3) 0.0246(13) Uani 1 1 d . . . . .
C82 C 0.0008(4) 0.1212(3) 0.7923(3) 0.0258(13) Uani 1 1 d . . . . .
H82 H 0.0199 0.1425 0.7601 0.031 Uiso 1 1 calc R U . . .
C83 C -0.0680(4) 0.0584(3) 0.7709(3) 0.0276(14) Uani 1 1 d . . . . .
C84 C -0.0972(4) 0.0251(3) 0.8164(3) 0.0307(14) Uani 1 1 d . . . . .
H84 H -0.1448 -0.0178 0.8016 0.037 Uiso 1 1 calc R U . . .
C85 C -0.0560(4) 0.0553(3) 0.8833(3) 0.0281(14) Uani 1 1 d . . . . .
C86 C 0.0134(3) 0.1192(3) 0.9052(3) 0.0243(13) Uani 1 1 d . . . . .
H86 H 0.0409 0.1391 0.9515 0.029 Uiso 1 1 calc R U . . .
C87 C -0.1153(4) 0.0259(4) 0.6995(4) 0.0362(16) Uani 1 1 d . . . . .
C88 C -0.0892(4) 0.0192(4) 0.9320(4) 0.0355(16) Uani 1 1 d . . . . .
C89 C 0.1773(3) 0.2550(3) 0.9576(3) 0.0241(13) Uani 1 1 d . . . . .
C90 C 0.2031(4) 0.2050(3) 0.9795(3) 0.0252(13) Uani 1 1 d . . . . .
H90 H 0.1786 0.1571 0.9528 0.030 Uiso 1 1 calc R U . . .
C91 C 0.2637(4) 0.2236(4) 1.0394(3) 0.0284(14) Uani 1 1 d . . . . .
C92 C 0.3015(4) 0.2932(4) 1.0795(3) 0.0323(15) Uani 1 1 d . . . . .
H92 H 0.3427 0.3060 1.1204 0.039 Uiso 1 1 calc R U . . .
C93 C 0.2774(4) 0.3439(4) 1.0582(3) 0.0296(14) Uani 1 1 d . . . . .
C94 C 0.2169(4) 0.3254(3) 0.9986(3) 0.0259(13) Uani 1 1 d . . . . .
H94 H 0.2019 0.3611 0.9852 0.031 Uiso 1 1 calc R U . . .
C95 C 0.2923(4) 0.1702(4) 1.0604(4) 0.0338(15) Uani 1 1 d . . . . .
C96 C 0.3183(4) 0.4193(4) 1.0981(4) 0.0357(16) Uani 1 1 d . . . . .
C97 C 0.0662(3) 0.2855(3) 0.8765(3) 0.0225(12) Uani 1 1 d . . . . .
C98 C 0.0404(3) 0.3056(3) 0.9275(3) 0.0231(12) Uani 1 1 d . . . . .
H98 H 0.0548 0.2935 0.9685 0.028 Uiso 1 1 calc R U . . .
C99 C -0.0058(4) 0.3429(3) 0.9198(3) 0.0256(13) Uani 1 1 d . . . . .
C100 C -0.0281(4) 0.3624(3) 0.8605(3) 0.0261(13) Uani 1 1 d . . . . .
H100 H -0.0590 0.3885 0.8555 0.031 Uiso 1 1 calc R U . . .
C101 C -0.0036(3) 0.3424(3) 0.8093(3) 0.0242(13) Uani 1 1 d . . . . .
C102 C 0.0414(3) 0.3046(3) 0.8176(3) 0.0226(12) Uani 1 1 d . . . . .
H102 H 0.0562 0.2908 0.7813 0.027 Uiso 1 1 calc R U . . .
C103 C -0.0308(4) 0.3659(4) 0.9750(3) 0.0326(15) Uani 1 1 d . . . . .
C104 C -0.0276(4) 0.3608(4) 0.7452(3) 0.0327(15) Uani 1 1 d . . . . .
C105 C 0.1717(4) 0.2510(3) 0.8377(3) 0.0225(12) Uani 1 1 d . . . . .
C106 C 0.2124(4) 0.3213(4) 0.8336(3) 0.0292(14) Uani 1 1 d . . . . .
H106 H 0.2013 0.3581 0.8529 0.035 Uiso 1 1 calc R U . . .
C107 C 0.2680(4) 0.3391(4) 0.8024(4) 0.0348(16) Uani 1 1 d . . . . .
C108 C 0.2863(4) 0.2869(4) 0.7743(4) 0.0348(16) Uani 1 1 d . . . . .
H108 H 0.3240 0.2987 0.7523 0.042 Uiso 1 1 calc R U . . .
C109 C 0.2480(4) 0.2165(4) 0.7789(3) 0.0275(13) Uani 1 1 d . . . . .
C110 C 0.1922(4) 0.1998(3) 0.8103(3) 0.0228(12) Uani 1 1 d . . . . .
H110 H 0.1670 0.1517 0.8131 0.027 Uiso 1 1 calc R U . . .
C111 C 0.3087(6) 0.4139(5) 0.8008(6) 0.065(3) Uani 1 1 d . . . . .
C112 C 0.2723(4) 0.1628(4) 0.7512(4) 0.0350(16) Uani 1 1 d . . . . .
C113 C 0.7685(5) 0.9058(4) 0.5255(4) 0.049(2) Uani 1 1 d . . . . .
H11A H 0.8229 0.9437 0.5381 0.059 Uiso 1 1 calc R U . . .
H11B H 0.7482 0.9122 0.5622 0.059 Uiso 1 1 calc R U . . .
C114 C 0.7172(5) 0.9105(4) 0.4625(4) 0.0402(17) Uani 1 1 d . . . . .
H11C H 0.7469 0.9268 0.4322 0.048 Uiso 1 1 calc R U . . .
H11D H 0.6934 0.9433 0.4719 0.048 Uiso 1 1 calc R U . . .
C115 C 0.6560(5) 0.8337(4) 0.4343(5) 0.049(2) Uani 1 1 d . . . . .
H11E H 0.6143 0.8233 0.4547 0.059 Uiso 1 1 calc R U . . .
H11F H 0.6317 0.8231 0.3855 0.059 Uiso 1 1 calc R U . . .
C116 C 0.7021(5) 0.7912(4) 0.4524(4) 0.048(2) Uani 1 1 d . . . . .
H11G H 0.6688 0.7454 0.4600 0.057 Uiso 1 1 calc R U . . .
H11H H 0.7216 0.7802 0.4163 0.057 Uiso 1 1 calc R U . . .
C117 C 0.9980(4) 0.8072(4) 0.4560(4) 0.0405(17) Uani 1 1 d . . . . .
H11I H 1.0293 0.7884 0.4858 0.049 Uiso 1 1 calc R U . . .
H11J H 1.0254 0.8603 0.4693 0.049 Uiso 1 1 calc R U . . .
C118 C 0.9886(6) 0.7796(6) 0.3853(5) 0.067(3) Uani 1 1 d . . . . .
H11K H 0.9984 0.8188 0.3623 0.080 Uiso 1 1 calc R U . . .
H11L H 1.0256 0.7584 0.3829 0.080 Uiso 1 1 calc R U . . .
C119 C 0.9059(5) 0.7241(6) 0.3548(5) 0.069(3) Uani 1 1 d . . . . .
H11M H 0.9019 0.6760 0.3586 0.083 Uiso 1 1 calc R U . . .
H11N H 0.8844 0.7224 0.3073 0.083 Uiso 1 1 calc R U . . .
C120 C 0.8631(5) 0.7481(5) 0.3948(4) 0.0433(18) Uani 1 1 d . . . . .
H12A H 0.8451 0.7821 0.3757 0.052 Uiso 1 1 calc R U . . .
H12B H 0.8169 0.7065 0.3956 0.052 Uiso 1 1 calc R U . . .
C121 C 0.6562(5) 0.5909(5) 0.4389(6) 0.091(4) Uani 1 1 d D . . . .
H12C H 0.6582 0.6262 0.4118 0.109 Uiso 1 1 calc R U . . .
H12D H 0.6280 0.5969 0.4696 0.109 Uiso 1 1 calc R U . . .
C122 C 0.6147(6) 0.5187(5) 0.3959(7) 0.090(4) Uani 1 1 d D . . . .
H12E H 0.5670 0.4908 0.4062 0.108 Uiso 1 1 calc R U . . .
H12F H 0.5988 0.5200 0.3487 0.108 Uiso 1 1 calc R U . . .
C123 C 0.6693(5) 0.4867(5) 0.4088(6) 0.072(3) Uani 1 1 d D . . . .
H12G H 0.6736 0.4662 0.3668 0.086 Uiso 1 1 calc R U . . .
H12H H 0.6516 0.4479 0.4314 0.086 Uiso 1 1 calc R U . . .
C124 C 0.7457(5) 0.5455(5) 0.4522(6) 0.072(3) Uani 1 1 d . . . . .
H12I H 0.7695 0.5293 0.4898 0.087 Uiso 1 1 calc R U . . .
H12J H 0.7821 0.5595 0.4267 0.087 Uiso 1 1 calc R U . . .
C125 C 0.8360(5) 0.6724(4) 0.7989(4) 0.0461(19) Uani 1 1 d . . . . .
H12K H 0.8508 0.6388 0.7750 0.055 Uiso 1 1 calc R U . . .
H12L H 0.7809 0.6463 0.7969 0.055 Uiso 1 1 calc R U . . .
C126 C 0.8915(5) 0.7052(5) 0.8710(4) 0.048(2) Uani 1 1 d . . . . .
H12M H 0.8704 0.6769 0.9009 0.058 Uiso 1 1 calc R U . . .
H12N H 0.9443 0.7083 0.8754 0.058 Uiso 1 1 calc R U . . .
C127 C 0.8941(5) 0.7800(5) 0.8862(4) 0.048(2) Uani 1 1 d . . . . .
H12O H 0.8710 0.7851 0.9212 0.057 Uiso 1 1 calc R U . . .
H12P H 0.9490 0.8176 0.9014 0.057 Uiso 1 1 calc R U . . .
C128 C 0.8462(4) 0.7859(5) 0.8213(4) 0.0415(18) Uani 1 1 d . . . . .
H12Q H 0.7921 0.7754 0.8204 0.050 Uiso 1 1 calc R U . . .
H12R H 0.8709 0.8346 0.8148 0.050 Uiso 1 1 calc R U . . .
C129 C 0.5964(6) 0.1180(4) 1.0593(4) 0.054(2) Uani 1 1 d . . . . .
H12S H 0.6163 0.0929 1.0316 0.064 Uiso 1 1 calc R U . . .
H12T H 0.5412 0.0856 1.0529 0.064 Uiso 1 1 calc R U . . .
C130 C 0.6464(7) 0.1401(6) 1.1313(5) 0.067(3) Uani 1 1 d . . . . .
H13A H 0.6949 0.1335 1.1363 0.080 Uiso 1 1 calc R U . . .
H13B H 0.6172 0.1111 1.1570 0.080 Uiso 1 1 calc R U . . .
C131 C 0.6661(6) 0.2185(6) 1.1554(5) 0.060(2) Uani 1 1 d . . . . .
H13C H 0.6569 0.2278 1.1980 0.072 Uiso 1 1 calc R U . . .
H13D H 0.7216 0.2495 1.1614 0.072 Uiso 1 1 calc R U . . .
C132 C 0.6111(5) 0.2313(5) 1.1009(4) 0.047(2) Uani 1 1 d . . . . .
H13E H 0.5600 0.2194 1.1078 0.057 Uiso 1 1 calc R U . . .
H13F H 0.6339 0.2821 1.0988 0.057 Uiso 1 1 calc R U . . .
C133 C 0.8244(4) 0.3806(4) 1.0748(4) 0.0395(17) Uani 1 1 d . . . . .
H13G H 0.8511 0.3518 1.0622 0.047 Uiso 1 1 calc R U . . .
H13H H 0.7986 0.3602 1.1062 0.047 Uiso 1 1 calc R U . . .
C134 C 0.8819(5) 0.4582(4) 1.1054(4) 0.0436(18) Uani 1 1 d . . . . .
H13I H 0.9243 0.4726 1.0858 0.052 Uiso 1 1 calc R U . . .
H13J H 0.9056 0.4676 1.1542 0.052 Uiso 1 1 calc R U . . .
C135 C 0.8309(5) 0.4972(4) 1.0881(4) 0.048(2) Uani 1 1 d . . . . .
H13K H 0.8032 0.4985 1.1204 0.057 Uiso 1 1 calc R U . . .
H13L H 0.8625 0.5470 1.0870 0.057 Uiso 1 1 calc R U . . .
C136 C 0.7757(7) 0.4538(5) 1.0222(7) 0.103(5) Uani 1 1 d . . . . .
H13M H 0.7240 0.4544 1.0161 0.124 Uiso 1 1 calc R U . . .
H13N H 0.7956 0.4732 0.9875 0.124 Uiso 1 1 calc R U . . .
C137 C 0.5478(7) 0.3807(6) 0.9945(9) 0.113(6) Uani 1 1 d . . . . .
H13O H 0.5864 0.4157 0.9791 0.135 Uiso 1 1 calc R U . . .
H13P H 0.5759 0.3780 1.0388 0.135 Uiso 1 1 calc R U . . .
C138 C 0.4878(8) 0.4032(7) 0.9986(8) 0.100(4) Uani 1 1 d . . . . .
H13Q H 0.4907 0.4422 0.9759 0.120 Uiso 1 1 calc R U . . .
H13R H 0.4945 0.4210 1.0456 0.120 Uiso 1 1 calc R U . . .
C139 C 0.4137(7) 0.3412(7) 0.9663(7) 0.090(4) Uani 1 1 d . . . . .
H13S H 0.3963 0.3148 0.9987 0.108 Uiso 1 1 calc R U . A 1
H13T H 0.3726 0.3549 0.9431 0.108 Uiso 1 1 calc R U . A 1
C140 C 0.4304(10) 0.2990(10) 0.9202(9) 0.054(4) Uani 0.55 1 d . . P B 1
H14A H 0.4220 0.3129 0.8775 0.065 Uiso 0.55 1 calc R U P B 1
H14B H 0.3951 0.2475 0.9117 0.065 Uiso 0.55 1 calc R U P B 1
C240 C 0.4365(12) 0.2793(12) 0.9558(12) 0.054(4) Uani 0.45 1 d . . P B 2
H24A H 0.4399 0.2582 0.9946 0.065 Uiso 0.45 1 calc R U P B 2
H24B H 0.3980 0.2412 0.9155 0.065 Uiso 0.45 1 calc R U P B 2
C141 C 0.5561(6) 0.2253(6) 0.6588(5) 0.066(3) Uani 1 1 d . . . . .
H14C H 0.5556 0.2717 0.6536 0.079 Uiso 1 1 calc R U . . .
H14D H 0.5096 0.1974 0.6705 0.079 Uiso 1 1 calc R U . . .
C142 C 0.5539(8) 0.1844(6) 0.5957(5) 0.086(4) Uani 1 1 d . . . . .
H14E H 0.5285 0.1977 0.5566 0.103 Uiso 1 1 calc R U . . .
H14F H 0.5266 0.1319 0.5898 0.103 Uiso 1 1 calc R U . . .
C143 C 0.6419(10) 0.2096(6) 0.6082(7) 0.107(6) Uani 1 1 d D . . . .
H14G H 0.6573 0.2341 0.5742 0.128 Uiso 1 1 calc R U . C 1
H14H H 0.6554 0.1684 0.6070 0.128 Uiso 1 1 calc R U . C 1
C144 C 0.6841(8) 0.2627(10) 0.6785(7) 0.113(7) Uani 0.8 1 d D . P D 1
H14I H 0.7327 0.2593 0.7025 0.135 Uiso 0.8 1 calc R U P D 1
H14J H 0.6971 0.3129 0.6759 0.135 Uiso 0.8 1 calc R U P D 1
C244 C 0.667(4) 0.203(5) 0.6800(18) 0.113(7) Uani 0.2 1 d D . P D 2
H24C H 0.6499 0.1524 0.6820 0.135 Uiso 0.2 1 calc R U P D 2
H24D H 0.7250 0.2296 0.7021 0.135 Uiso 0.2 1 calc R U P D 2
O1 O 0.7672(3) 0.8357(3) 0.5126(2) 0.0381(12) Uani 1 1 d . . . . .
O2 O 0.9198(3) 0.7827(3) 0.4603(2) 0.0372(11) Uani 1 1 d . . . . .
O3 O 0.7335(3) 0.6035(3) 0.4759(3) 0.0469(14) Uani 1 1 d . . . . .
O4 O 0.8458(3) 0.7329(3) 0.7710(2) 0.0396(12) Uani 1 1 d . . . . .
O5 O 0.6017(3) 0.1844(3) 1.0415(2) 0.0426(12) Uani 1 1 d . . . . .
O6 O 0.7680(3) 0.3812(3) 1.0171(3) 0.0507(15) Uani 1 1 d . . . . .
O7 O 0.5105(3) 0.3116(3) 0.9486(3) 0.0460(13) Uani 1 1 d . . . . .
O8 O 0.6255(4) 0.2374(4) 0.7092(3) 0.0613(17) Uani 1 1 d . . . . .
B1 B 0.6401(4) 0.2413(4) 0.3723(4) 0.0252(15) Uani 1 1 d . . . . .
B2 B 0.1144(4) 0.2356(4) 0.8835(4) 0.0234(14) Uani 1 1 d . . . . .
F1 F 0.6828(3) 0.5331(2) 0.6778(2) 0.0467(11) Uani 1 1 d . . . . .
F2 F 0.5830(3) 0.5186(2) 0.5992(3) 0.0586(14) Uani 1 1 d . . . . .
F3 F 0.5928(3) 0.5573(2) 0.6993(3) 0.0639(15) Uani 1 1 d . . . . .
F4 F 0.6101(3) 0.7939(2) 0.7148(3) 0.0591(14) Uani 1 1 d . . . . .
F5 F 0.7320(3) 0.8649(2) 0.7543(2) 0.0496(12) Uani 1 1 d . . . . .
F6 F 0.6658(3) 0.8571(3) 0.6560(2) 0.0619(15) Uani 1 1 d . . . . .
F7 F 1.0524(4) 0.8634(4) 0.8165(2) 0.0752(10) Uani 1 1 d . . . . .
F8 F 1.0023(4) 0.9326(4) 0.8360(2) 0.0752(10) Uani 1 1 d . . . . .
F9 F 1.1172(4) 0.9754(4) 0.8323(2) 0.0752(10) Uani 1 1 d . . . . .
F10 F 1.0893(3) 1.0893(2) 0.6542(2) 0.0591(14) Uani 1 1 d . . . . .
F11 F 1.1051(3) 1.0194(3) 0.5825(3) 0.0637(14) Uani 1 1 d . . . . .
F12 F 0.9985(3) 1.0321(2) 0.5602(2) 0.0529(12) Uani 1 1 d . . . . .
F13 F 1.0753(6) 0.6795(5) 0.5014(5) 0.0680(14) Uani 0.65 1 d . . P E 1
F14 F 1.0692(6) 0.5866(5) 0.5337(5) 0.0680(14) Uani 0.65 1 d . . P E 1
F15 F 0.9743(6) 0.5824(5) 0.4539(5) 0.0680(14) Uani 0.65 1 d . . P E 1
F13B F 1.0330(11) 0.6614(10) 0.4680(9) 0.0680(14) Uani 0.35 1 d . . P E 2
F14B F 1.0937(11) 0.6212(10) 0.5409(10) 0.0680(14) Uani 0.35 1 d . . P E 2
F15B F 0.9757(10) 0.5541(8) 0.4701(8) 0.0680(14) Uani 0.35 1 d D . P E 2
F16 F 1.0637(6) 0.6303(5) 0.7565(5) 0.0706(17) Uani 0.65 1 d . . P F 1
F17 F 0.9399(6) 0.5841(6) 0.7460(5) 0.0706(17) Uani 0.65 1 d . . P F 1
F16B F 1.0846(13) 0.6621(11) 0.7565(10) 0.0706(17) Uani 0.35 1 d . . P F 2
F17B F 0.9733(12) 0.5752(12) 0.7421(9) 0.0706(17) Uani 0.35 1 d . . P F 2
F18 F 1.0081(4) 0.6940(4) 0.7826(3) 0.0783(17) Uani 1 1 d . . . . .
F19 F 0.4383(3) 0.2790(3) 0.4704(3) 0.0637(15) Uani 1 1 d . . . . .
F20 F 0.5014(3) 0.3544(3) 0.5647(2) 0.0564(13) Uani 1 1 d . . . . .
F21 F 0.4874(3) 0.3911(3) 0.4768(3) 0.0619(14) Uani 1 1 d . . . . .
F22 F 0.8210(5) 0.4045(5) 0.6347(4) 0.083(3) Uani 0.7 1 d . . P G 1
F23 F 0.7917(5) 0.4925(5) 0.6286(4) 0.075(3) Uani 0.7 1 d . . P G 1
F24 F 0.8491(4) 0.4644(4) 0.5655(4) 0.0609(19) Uani 0.7 1 d . . P G 1
F22B F 0.8522(12) 0.4289(12) 0.5868(11) 0.083(3) Uani 0.3 1 d . . P G 2
F23B F 0.7912(11) 0.4341(12) 0.6545(10) 0.075(3) Uani 0.3 1 d . . P G 2
F24B F 0.8008(11) 0.5025(12) 0.5973(10) 0.0609(19) Uani 0.3 1 d . . P G 2
F25 F 0.8721(3) 0.4486(3) 0.3381(3) 0.0729(18) Uani 1 1 d . . . . .
F26 F 0.8238(3) 0.5190(3) 0.3169(4) 0.090(2) Uani 1 1 d . . . . .
F27 F 0.8248(4) 0.4518(4) 0.2383(3) 0.104(3) Uani 1 1 d . . . . .
F28 F 0.5403(5) 0.4121(6) 0.1762(5) 0.0683(14) Uani 0.6 1 d . . P H 1
F29 F 0.4846(5) 0.2987(6) 0.1481(5) 0.0683(14) Uani 0.6 1 d . . P H 1
F30 F 0.4739(6) 0.3545(6) 0.2322(5) 0.0683(14) Uani 0.6 1 d . . P H 1
F28B F 0.5313(8) 0.4252(9) 0.2133(8) 0.0683(14) Uani 0.4 1 d . . P H 2
F29B F 0.5120(8) 0.3400(9) 0.1375(8) 0.0683(14) Uani 0.4 1 d . . P H 2
F30B F 0.4565(8) 0.3156(8) 0.2107(8) 0.0683(14) Uani 0.4 1 d . . P H 2
F31 F 0.9128(2) 0.1794(3) 0.3411(2) 0.0535(13) Uani 1 1 d . . . . .
F32 F 0.8278(4) 0.1872(4) 0.2627(3) 0.088(2) Uani 1 1 d . . . . .
F33 F 0.8112(3) 0.0859(3) 0.2830(3) 0.0715(17) Uani 1 1 d . . . . .
F34 F 0.8230(3) 0.0887(3) 0.5258(2) 0.0519(12) Uani 1 1 d . . . . .
F35 F 0.7080(3) 0.0774(3) 0.5216(3) 0.0559(13) Uani 1 1 d . . . . .
F36 F 0.8087(3) 0.1762(3) 0.5753(2) 0.0642(15) Uani 1 1 d . . . . .
F37 F 0.4408(7) 0.0880(8) 0.1346(7) 0.0627(14) Uani 0.6 1 d . . P I 1
F38 F 0.4370(6) -0.0116(5) 0.1522(4) 0.0627(14) Uani 0.6 1 d . . P I 1
F39 F 0.3390(6) 0.0112(5) 0.1485(4) 0.0627(14) Uani 0.6 1 d . . P I 1
F37B F 0.4179(10) 0.0883(12) 0.1357(10) 0.0627(14) Uani 0.4 1 d . . P I 2
F38B F 0.4751(9) 0.0191(8) 0.1493(6) 0.0627(14) Uani 0.4 1 d . . P I 2
F39B F 0.3585(9) -0.0191(8) 0.1489(6) 0.0627(14) Uani 0.4 1 d . . P I 2
F40 F 0.3373(5) -0.0136(5) 0.3679(5) 0.0566(12) Uani 0.6 1 d . . P J 1
F41 F 0.4489(6) -0.0066(5) 0.4255(4) 0.0566(12) Uani 0.6 1 d . . P J 1
F42 F 0.4166(5) 0.0764(6) 0.4492(5) 0.0566(12) Uani 0.6 1 d . . P J 1
F40B F 0.3575(9) -0.0366(8) 0.3709(7) 0.0566(12) Uani 0.4 1 d . . P J 2
F41B F 0.4690(9) 0.0248(8) 0.4510(7) 0.0566(12) Uani 0.4 1 d . . P J 2
F42B F 0.3859(8) 0.0688(9) 0.4311(8) 0.0566(12) Uani 0.4 1 d . . P J 2
F43 F 0.4914(3) 0.0617(3) 0.6903(2) 0.0561(13) Uani 1 1 d . . . . .
F44 F 0.3791(4) 0.0627(3) 0.6636(2) 0.0699(17) Uani 1 1 d . . . . .
F45 F 0.3925(3) -0.0281(2) 0.6913(3) 0.0588(13) Uani 1 1 d . . . . .
F46 F 0.2778(3) -0.0173(3) 0.8645(3) 0.0674(15) Uani 1 1 d . . . . .
F47 F 0.3650(3) 0.0397(3) 0.9605(3) 0.0802(19) Uani 1 1 d . . . . .
F48 F 0.2995(3) 0.0899(3) 0.9080(3) 0.0651(15) Uani 1 1 d . . . . .
F49 F 0.7429(5) 0.1193(4) 0.7573(4) 0.0618(12) Uani 0.65 1 d D . P K 1
F50 F 0.8092(5) 0.2333(5) 0.7833(4) 0.0618(12) Uani 0.65 1 d D . P K 1
F51 F 0.8670(5) 0.1731(4) 0.8168(4) 0.0618(12) Uani 0.65 1 d . . P K 1
F49B F 0.7176(8) 0.1436(9) 0.7496(7) 0.0618(12) Uani 0.35 1 d D . P K 2
F50B F 0.8338(9) 0.2156(8) 0.7848(8) 0.0618(12) Uani 0.35 1 d D . P K 2
F51B F 0.7858(9) 0.0963(8) 0.7910(8) 0.0618(12) Uani 0.35 1 d . . P K 2
F52 F 0.9074(3) 0.1661(3) 1.0433(3) 0.0698(16) Uani 1 1 d . . . . .
F53 F 0.7976(3) 0.0958(3) 1.0447(3) 0.082(2) Uani 1 1 d . . . . .
F54 F 0.8487(5) 0.2055(4) 1.0965(3) 0.110(3) Uani 1 1 d . . . . .
F55 F 0.4434(2) 0.3070(2) 0.7112(2) 0.0492(12) Uani 1 1 d . . . . .
F56 F 0.4764(3) 0.4046(3) 0.7784(3) 0.0745(17) Uani 1 1 d . . . . .
F57 F 0.5156(3) 0.4058(3) 0.6953(3) 0.0736(18) Uani 1 1 d . . . . .
F58 F 0.8449(4) 0.4829(4) 0.8751(5) 0.1157(17) Uani 1 1 d . . . . .
F59 F 0.7942(4) 0.4948(4) 0.7812(5) 0.1157(17) Uani 1 1 d . . . . .
F60 F 0.8240(4) 0.4098(4) 0.7942(5) 0.1157(17) Uani 1 1 d . . . . .
F61 F -0.0773(3) 0.0529(2) 0.6587(2) 0.0479(11) Uani 1 1 d . . . . .
F62 F -0.1382(3) -0.0454(2) 0.6817(2) 0.0438(10) Uani 1 1 d . . . . .
F63 F -0.1819(3) 0.0338(3) 0.6821(2) 0.0667(16) Uani 1 1 d . . . . .
F64 F -0.1038(3) -0.0503(2) 0.9196(2) 0.0458(11) Uani 1 1 d . . . . .
F65 F -0.1586(2) 0.0207(2) 0.9275(2) 0.0470(11) Uani 1 1 d . . . . .
F66 F -0.0429(3) 0.0494(2) 0.9947(2) 0.0455(11) Uani 1 1 d . . . . .
F67 F 0.3622(2) 0.1829(2) 1.0527(3) 0.0491(12) Uani 1 1 d . . . . .
F68 F 0.2440(3) 0.1028(2) 1.0254(2) 0.0448(11) Uani 1 1 d . . . . .
F69 F 0.3028(4) 0.1720(3) 1.1243(2) 0.0629(15) Uani 1 1 d . . . . .
F70 F 0.3637(5) 0.4302(4) 1.1599(4) 0.078(3) Uani 0.75 1 d . . P L 1
F71 F 0.2686(4) 0.4478(4) 1.1042(4) 0.071(2) Uani 0.75 1 d . . P L 1
F72 F 0.3638(6) 0.4630(4) 1.0699(4) 0.087(3) Uani 0.75 1 d . . P L 1
F70B F 0.3991(15) 0.4421(12) 1.1127(12) 0.078(3) Uani 0.25 1 d . . P L 2
F71B F 0.3202(14) 0.4329(12) 1.1571(15) 0.071(2) Uani 0.25 1 d . . P L 2
F72B F 0.3105(19) 0.4654(13) 1.0700(14) 0.087(3) Uani 0.25 1 d . . P L 2
F73 F -0.0318(3) 0.3259(3) 1.0186(2) 0.0549(13) Uani 1 1 d . . . . .
F74 F 0.0159(3) 0.4333(3) 1.0100(3) 0.0668(16) Uani 1 1 d . . . . .
F75 F -0.1029(3) 0.3622(3) 0.9542(2) 0.0588(14) Uani 1 1 d . . . . .
F77 F -0.0469(4) 0.4153(3) 0.7502(2) 0.0716(17) Uani 1 1 d . . . . .
F78 F 0.0302(3) 0.3808(3) 0.7194(3) 0.0662(16) Uani 1 1 d . . . . .
F79 F -0.0870(3) 0.3068(3) 0.6993(2) 0.0782(19) Uani 1 1 d . . . . .
F80 F 0.3839(5) 0.4462(3) 0.8444(4) 0.0982(13) Uani 1 1 d . . . . .
F81 F 0.2805(4) 0.4575(3) 0.8191(4) 0.0982(13) Uani 1 1 d . . . . .
F82 F 0.3192(4) 0.4211(3) 0.7434(4) 0.0982(13) Uani 1 1 d . . . . .
F83 F 0.2598(3) 0.1554(3) 0.6860(2) 0.0582(13) Uani 1 1 d . . . . .
F84 F 0.3502(3) 0.1829(2) 0.7792(3) 0.0498(12) Uani 1 1 d . . . . .
F85 F 0.2360(2) 0.0977(2) 0.7597(2) 0.0415(10) Uani 1 1 d . . . . .
Te1 Te 0.83818(2) 0.74520(2) 0.55471(2) 0.02270(10) Uani 1 1 d . . . . .
Te2 Te 0.62315(2) 0.26041(2) 0.93849(2) 0.02470(10) Uani 1 1 d . . . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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
C2 C1 C6 121.5(6) . . ?
C2 C1 Te1 121.3(4) . . ?
C6 C1 Te1 117.0(4) . . ?
C1 C2 C3 118.6(6) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 C7 119.9(6) . . ?
C2 C3 C7 118.7(6) . . ?
C5 C4 C3 118.8(6) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 121.4(6) . . ?
C4 C5 C8 120.8(6) . . ?
C6 C5 C8 117.9(6) . . ?
C5 C6 C1 118.5(6) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 H6 120.8 . . ?
F3 C7 F1 107.7(6) . . ?
F3 C7 F2 106.3(6) . . ?
F1 C7 F2 104.5(6) . . ?
F3 C7 C3 113.2(6) . . ?
F1 C7 C3 112.6(6) . . ?
F2 C7 C3 112.0(6) . . ?
F5 C8 F6 106.2(6) . . ?
F5 C8 F4 106.5(6) . . ?
F6 C8 F4 106.9(6) . . ?
F5 C8 C5 112.6(5) . . ?
F6 C8 C5 111.9(6) . . ?
F4 C8 C5 112.3(5) . . ?
C10 C9 C14 120.9(6) . . ?
C10 C9 Te1 122.6(5) . . ?
C14 C9 Te1 116.3(5) . . ?
C11 C10 C9 119.2(6) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 C15 119.5(6) . . ?
C10 C11 C15 119.5(6) . . ?
C11 C12 C13 119.3(6) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 121.1(6) . . ?
C12 C13 C16 119.2(6) . . ?
C14 C13 C16 119.7(6) . . ?
C13 C14 C9 118.4(6) . . ?
C13 C14 H14 120.8 . . ?
C9 C14 H14 120.8 . . ?
F8 C15 F9 106.2(6) . . ?
F8 C15 F7 103.9(7) . . ?
F9 C15 F7 105.6(6) . . ?
F8 C15 C11 114.0(6) . . ?
F9 C15 C11 113.6(6) . . ?
F7 C15 C11 112.7(6) . . ?
F11 C16 F12 106.9(6) . . ?
F11 C16 F10 107.2(7) . . ?
F12 C16 F10 105.8(7) . . ?
F11 C16 C13 112.2(7) . . ?
F12 C16 C13 111.9(7) . . ?
F10 C16 C13 112.4(6) . . ?
C22 C17 C18 121.6(6) . . ?
C22 C17 Te1 124.3(5) . . ?
C18 C17 Te1 113.6(5) . . ?
C17 C18 C19 119.5(6) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 119.6(6) . . ?
C18 C19 C23 120.5(7) . . ?
C20 C19 C23 120.0(6) . . ?
C21 C20 C19 119.5(6) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 121.4(7) . . ?
C20 C21 C24 119.0(6) . . ?
C22 C21 C24 119.7(6) . . ?
C17 C22 C21 118.4(6) . . ?
C17 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
F15 C23 F14 109.6(8) . . ?
F14B C23 F15B 110.1(12) . . ?
F15 C23 F13 103.8(8) . . ?
F14 C23 F13 103.3(8) . . ?
F14B C23 F13B 107.1(12) . . ?
F15B C23 F13B 100.1(12) . . ?
F15 C23 C19 113.6(7) . . ?
F14B C23 C19 114.2(10) . . ?
F14 C23 C19 115.0(8) . . ?
F15B C23 C19 111.1(9) . . ?
F13 C23 C19 110.5(7) . . ?
F13B C23 C19 113.4(8) . . ?
F16 C24 F17 111.4(9) . . ?
F17B C24 F18 124.3(12) . . ?
F16 C24 F18 106.5(9) . . ?
F17 C24 F18 100.7(8) . . ?
F17B C24 F16B 105.2(13) . . ?
F18 C24 F16B 91.6(12) . . ?
F17B C24 C21 116.4(12) . . ?
F16 C24 C21 115.5(8) . . ?
F17 C24 C21 111.5(8) . . ?
F18 C24 C21 110.1(7) . . ?
F16B C24 C21 103.5(10) . . ?
C26 C25 C30 115.7(6) . . ?
C26 C25 B1 122.0(5) . . ?
C30 C25 B1 121.9(6) . . ?
C27 C26 C25 122.6(6) . . ?
C27 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C26 C27 C28 120.4(6) . . ?
C26 C27 C31 120.2(6) . . ?
C28 C27 C31 119.4(6) . . ?
C29 C28 C27 117.8(6) . . ?
C29 C28 H28 121.1 . . ?
C27 C28 H28 121.1 . . ?
C28 C29 C30 121.2(6) . . ?
C28 C29 C32 119.5(6) . . ?
C30 C29 C32 119.3(6) . . ?
C29 C30 C25 122.2(6) . . ?
C29 C30 H30 118.9 . . ?
C25 C30 H30 118.9 . . ?
F21 C31 F20 106.0(6) . . ?
F21 C31 F19 105.6(6) . . ?
F20 C31 F19 105.2(7) . . ?
F21 C31 C27 113.3(7) . . ?
F20 C31 C27 113.4(6) . . ?
F19 C31 C27 112.7(6) . . ?
F22B C32 F24B 112.7(15) . . ?
F22 C32 F24 105.3(8) . . ?
F22 C32 F23 106.7(9) . . ?
F24 C32 F23 104.7(8) . . ?
F22B C32 F23B 109.8(15) . . ?
F24B C32 F23B 95.6(14) . . ?
F22B C32 C29 116.9(11) . . ?
F22 C32 C29 112.7(7) . . ?
F24B C32 C29 109.1(10) . . ?
F24 C32 C29 112.9(7) . . ?
F23 C32 C29 113.8(7) . . ?
F23B C32 C29 110.8(11) . . ?
C38 C33 C34 115.7(6) . . ?
C38 C33 B1 120.8(5) . . ?
C34 C33 B1 122.7(5) . . ?
C35 C34 C33 121.6(6) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 C39 118.5(6) . . ?
C34 C35 C39 120.6(6) . . ?
C37 C36 C35 118.9(6) . . ?
C37 C36 H36 120.6 . . ?
C35 C36 H36 120.6 . . ?
C36 C37 C38 120.9(6) . . ?
C36 C37 C40 119.9(6) . . ?
C38 C37 C40 119.2(6) . . ?
C37 C38 C33 121.9(6) . . ?
C37 C38 H38 119.0 . . ?
C33 C38 H38 119.0 . . ?
F25 C39 F27 111.3(7) . . ?
F25 C39 F26 102.8(7) . . ?
F27 C39 F26 102.7(7) . . ?
F25 C39 C35 115.1(6) . . ?
F27 C39 C35 112.2(7) . . ?
F26 C39 C35 111.5(6) . . ?
F30 C40 F28 108.8(8) . . ?
F29B C40 F30B 105.9(10) . . ?
F30 C40 F29 104.9(8) . . ?
F28 C40 F29 103.4(8) . . ?
F29B C40 F28B 101.8(10) . . ?
F30B C40 F28B 105.6(10) . . ?
F30 C40 C37 113.9(7) . . ?
F28 C40 C37 114.3(7) . . ?
F29B C40 C37 115.0(8) . . ?
F30B C40 C37 115.3(8) . . ?
F29 C40 C37 110.5(7) . . ?
F28B C40 C37 112.0(8) . . ?
C46 C41 C42 116.4(6) . . ?
C46 C41 B1 119.9(5) . . ?
C42 C41 B1 123.2(6) . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 H42 119.5 . . ?
C41 C42 H42 119.5 . . ?
C44 C43 C42 121.7(6) . . ?
C44 C43 C47 117.6(6) . . ?
C42 C43 C47 120.7(6) . . ?
C45 C44 C43 117.9(6) . . ?
C45 C44 H44 121.1 . . ?
C43 C44 H44 121.1 . . ?
C44 C45 C46 120.6(6) . . ?
C44 C45 C48 121.4(6) . . ?
C46 C45 C48 117.9(6) . . ?
C41 C46 C45 122.3(6) . . ?
C41 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
F31 C47 F32 105.7(7) . . ?
F31 C47 F33 104.6(6) . . ?
F32 C47 F33 106.1(7) . . ?
F31 C47 C43 113.5(6) . . ?
F32 C47 C43 114.0(6) . . ?
F33 C47 C43 112.1(6) . . ?
F35 C48 F34 107.0(6) . . ?
F35 C48 F36 105.7(6) . . ?
F34 C48 F36 106.2(6) . . ?
F35 C48 C45 112.5(6) . . ?
F34 C48 C45 113.0(6) . . ?
F36 C48 C45 112.0(6) . . ?
C50 C49 C54 115.8(6) . . ?
C50 C49 B1 123.5(6) . . ?
C54 C49 B1 120.4(6) . . ?
C51 C50 C49 122.1(6) . . ?
C51 C50 H50 119.0 . . ?
C49 C50 H50 119.0 . . ?
C52 C51 C50 121.1(6) . . ?
C52 C51 C55 119.0(6) . . ?
C50 C51 C55 119.9(6) . . ?
C51 C52 C53 118.2(6) . . ?
C51 C52 H52 120.9 . . ?
C53 C52 H52 120.9 . . ?
C54 C53 C52 120.5(6) . . ?
C54 C53 C56 119.7(6) . . ?
C52 C53 C56 119.8(6) . . ?
C53 C54 C49 122.2(6) . . ?
C53 C54 H54 118.9 . . ?
C49 C54 H54 118.9 . . ?
F39B C55 F37B 113.8(11) . . ?
F38 C55 F37 107.2(9) . . ?
F38 C55 F39 105.1(8) . . ?
F37 C55 F39 103.8(8) . . ?
F39B C55 F38B 99.8(10) . . ?
F37B C55 F38B 99.5(11) . . ?
F39B C55 C51 118.1(9) . . ?
F38 C55 C51 113.5(7) . . ?
F37B C55 C51 113.5(11) . . ?
F37 C55 C51 114.3(8) . . ?
F39 C55 C51 112.0(7) . . ?
F38B C55 C51 109.3(8) . . ?
F41 C56 F40 109.1(7) . . ?
F41 C56 F42 105.5(8) . . ?
F40 C56 F42 105.2(8) . . ?
F40B C56 F42B 109.1(10) . . ?
F40B C56 F41B 105.6(10) . . ?
F42B C56 F41B 101.5(10) . . ?
F41 C56 C53 112.1(7) . . ?
F40B C56 C53 115.9(8) . . ?
F40 C56 C53 112.4(7) . . ?
F42 C56 C53 112.0(7) . . ?
F42B C56 C53 112.4(8) . . ?
F41B C56 C53 111.2(8) . . ?
C58 C57 C62 120.0(6) . . ?
C58 C57 Te2 124.7(5) . . ?
C62 C57 Te2 115.3(5) . . ?
C57 C58 C59 120.2(6) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C59 C60 120.8(6) . . ?
C58 C59 C63 121.0(6) . . ?
C60 C59 C63 118.1(6) . . ?
C61 C60 C59 118.9(6) . . ?
C61 C60 H60 120.5 . . ?
C59 C60 H60 120.5 . . ?
C60 C61 C62 121.0(7) . . ?
C60 C61 C64 120.9(7) . . ?
C62 C61 C64 118.2(7) . . ?
C61 C62 C57 119.1(6) . . ?
C61 C62 H62 120.5 . . ?
C57 C62 H62 120.5 . . ?
F44 C63 F43 107.1(7) . . ?
F44 C63 F45 107.8(6) . . ?
F43 C63 F45 105.8(6) . . ?
F44 C63 C59 111.8(6) . . ?
F43 C63 C59 112.2(6) . . ?
F45 C63 C59 111.9(7) . . ?
F47 C64 F48 107.1(8) . . ?
F47 C64 F46 106.9(7) . . ?
F48 C64 F46 106.6(7) . . ?
F47 C64 C61 112.1(7) . . ?
F48 C64 C61 111.4(7) . . ?
F46 C64 C61 112.5(7) . . ?
C66 C65 C70 121.2(6) . . ?
C66 C65 Te2 115.6(5) . . ?
C70 C65 Te2 123.1(5) . . ?
C67 C66 C65 119.3(6) . . ?
C67 C66 H66 120.3 . . ?
C65 C66 H66 120.3 . . ?
C66 C67 C68 120.3(6) . . ?
C66 C67 C72 118.9(7) . . ?
C68 C67 C72 120.8(6) . . ?
C67 C68 C69 119.7(6) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C70 C69 C68 121.2(7) . . ?
C70 C69 C71 119.6(7) . . ?
C68 C69 C71 119.2(7) . . ?
C69 C70 C65 118.3(6) . . ?
C69 C70 H70 120.9 . . ?
C65 C70 H70 120.9 . . ?
F49 C71 F51 111.3(8) . . ?
F49 C71 F50 106.5(8) . . ?
F51 C71 F50 95.6(8) . . ?
F50B C71 F51B 120.6(12) . . ?
F50B C71 C69 127.7(10) . . ?
F49 C71 C69 117.9(8) . . ?
F51 C71 C69 113.9(7) . . ?
F50 C71 C69 108.9(7) . . ?
F51B C71 C69 106.8(8) . . ?
F50B C71 F49B 98.2(12) . . ?
F51B C71 F49B 86.6(10) . . ?
C69 C71 F49B 105.8(8) . . ?
F53 C72 F54 108.5(9) . . ?
F53 C72 F52 106.5(7) . . ?
F54 C72 F52 107.1(8) . . ?
F53 C72 C67 111.2(7) . . ?
F54 C72 C67 111.4(7) . . ?
F52 C72 C67 112.0(7) . . ?
C78 C73 C74 121.2(6) . . ?
C78 C73 Te2 119.8(5) . . ?
C74 C73 Te2 118.5(5) . . ?
C73 C74 C75 118.5(6) . . ?
C73 C74 H74 120.8 . . ?
C75 C74 H74 120.8 . . ?
C76 C75 C74 121.5(6) . . ?
C76 C75 C79 120.0(6) . . ?
C74 C75 C79 118.4(6) . . ?
C77 C76 C75 118.8(6) . . ?
C77 C76 H76 120.6 . . ?
C75 C76 H76 120.6 . . ?
C76 C77 C78 121.2(6) . . ?
C76 C77 C80 119.3(7) . . ?
C78 C77 C80 119.5(6) . . ?
C73 C78 C77 118.8(6) . . ?
C73 C78 H78 120.6 . . ?
C77 C78 H78 120.6 . . ?
F57 C79 F55 108.6(6) . . ?
F57 C79 F56 106.6(7) . . ?
F55 C79 F56 104.3(6) . . ?
F57 C79 C75 113.0(6) . . ?
F55 C79 C75 112.5(6) . . ?
F56 C79 C75 111.3(6) . . ?
F59 C80 F58 108.8(9) . . ?
F59 C80 F60 104.7(9) . . ?
F58 C80 F60 97.9(7) . . ?
F59 C80 C77 117.0(7) . . ?
F58 C80 C77 114.6(9) . . ?
F60 C80 C77 111.8(8) . . ?
C82 C81 C86 116.3(6) . . ?
C82 C81 B2 120.6(6) . . ?
C86 C81 B2 122.4(5) . . ?
C83 C82 C81 122.1(6) . . ?
C83 C82 H82 119.0 . . ?
C81 C82 H82 119.0 . . ?
C82 C83 C84 120.7(6) . . ?
C82 C83 C87 121.8(6) . . ?
C84 C83 C87 117.4(6) . . ?
C85 C84 C83 118.8(6) . . ?
C85 C84 H84 120.6 . . ?
C83 C84 H84 120.6 . . ?
C84 C85 C86 120.7(6) . . ?
C84 C85 C88 118.2(6) . . ?
C86 C85 C88 121.1(6) . . ?
C85 C86 C81 121.4(6) . . ?
C85 C86 H86 119.3 . . ?
C81 C86 H86 119.3 . . ?
F63 C87 F61 106.1(6) . . ?
F63 C87 F62 105.0(6) . . ?
F61 C87 F62 105.4(6) . . ?
F63 C87 C83 113.1(6) . . ?
F61 C87 C83 113.7(6) . . ?
F62 C87 C83 112.8(6) . . ?
F66 C88 F64 107.3(6) . . ?
F66 C88 F65 107.0(6) . . ?
F64 C88 F65 106.1(6) . . ?
F66 C88 C85 113.6(6) . . ?
F64 C88 C85 111.8(6) . . ?
F65 C88 C85 110.7(6) . . ?
C90 C89 C94 116.4(6) . . ?
C90 C89 B2 121.4(5) . . ?
C94 C89 B2 121.5(5) . . ?
C91 C90 C89 121.9(6) . . ?
C91 C90 H90 119.1 . . ?
C89 C90 H90 119.1 . . ?
C92 C91 C90 120.8(6) . . ?
C92 C91 C95 118.3(6) . . ?
C90 C91 C95 120.9(6) . . ?
C91 C92 C93 118.2(6) . . ?
C91 C92 H92 120.9 . . ?
C93 C92 H92 120.9 . . ?
C94 C93 C92 121.0(6) . . ?
C94 C93 C96 119.0(6) . . ?
C92 C93 C96 119.9(6) . . ?
C93 C94 C89 121.6(6) . . ?
C93 C94 H94 119.2 . . ?
C89 C94 H94 119.2 . . ?
F69 C95 F68 107.5(6) . . ?
F69 C95 F67 106.3(6) . . ?
F68 C95 F67 105.5(6) . . ?
F69 C95 C91 111.9(6) . . ?
F68 C95 C91 113.4(6) . . ?
F67 C95 C91 111.8(6) . . ?
F72B C96 F71B 111.8(19) . . ?
F70 C96 F72 106.4(8) . . ?
F70 C96 F71 105.1(8) . . ?
F72 C96 F71 103.7(8) . . ?
F72B C96 F70B 99.0(19) . . ?
F71B C96 F70B 96.6(16) . . ?
F72B C96 C93 117.5(13) . . ?
F71B C96 C93 119.1(13) . . ?
F70 C96 C93 115.3(7) . . ?
F72 C96 C93 112.5(7) . . ?
F71 C96 C93 112.8(6) . . ?
F70B C96 C93 108.4(11) . . ?
C102 C97 C98 115.4(5) . . ?
C102 C97 B2 122.6(5) . . ?
C98 C97 B2 121.7(5) . . ?
C99 C98 C97 121.9(6) . . ?
C99 C98 H98 119.1 . . ?
C97 C98 H98 119.1 . . ?
C98 C99 C100 121.1(6) . . ?
C98 C99 C103 121.3(6) . . ?
C100 C99 C103 117.5(6) . . ?
C101 C100 C99 117.8(6) . . ?
C101 C100 H100 121.1 . . ?
C99 C100 H100 121.1 . . ?
C102 C101 C100 120.3(6) . . ?
C102 C101 C104 120.4(6) . . ?
C100 C101 C104 119.3(6) . . ?
C101 C102 C97 123.5(6) . . ?
C101 C102 H102 118.3 . . ?
C97 C102 H102 118.3 . . ?
F74 C103 F73 106.0(6) . . ?
F74 C103 F75 105.7(6) . . ?
F73 C103 F75 105.5(6) . . ?
F74 C103 C99 113.0(6) . . ?
F73 C103 C99 112.8(6) . . ?
F75 C103 C99 113.2(6) . . ?
F79 C104 F77 107.1(6) . . ?
F79 C104 F78 105.4(6) . . ?
F77 C104 F78 105.1(6) . . ?
F79 C104 C101 113.0(6) . . ?
F77 C104 C101 113.7(6) . . ?
F78 C104 C101 112.0(5) . . ?
C110 C105 C106 116.2(6) . . ?
C110 C105 B2 123.5(5) . . ?
C106 C105 B2 119.5(5) . . ?
C107 C106 C105 122.4(6) . . ?
C107 C106 H106 118.8 . . ?
C105 C106 H106 118.8 . . ?
C106 C107 C108 120.3(6) . . ?
C106 C107 C111 119.3(6) . . ?
C108 C107 C111 120.4(6) . . ?
C107 C108 C109 118.7(6) . . ?
C107 C108 H108 120.6 . . ?
C109 C108 H108 120.6 . . ?
C110 C109 C108 120.1(6) . . ?
C110 C109 C112 122.8(6) . . ?
C108 C109 C112 117.1(6) . . ?
C109 C110 C105 122.2(6) . . ?
C109 C110 H110 118.9 . . ?
C105 C110 H110 118.9 . . ?
F81 C111 F82 109.4(7) . . ?
F81 C111 F80 101.6(10) . . ?
F82 C111 F80 102.3(7) . . ?
F81 C111 C107 116.6(6) . . ?
F82 C111 C107 113.6(9) . . ?
F80 C111 C107 111.8(7) . . ?
F85 C112 F83 107.2(6) . . ?
F85 C112 F84 106.2(5) . . ?
F83 C112 F84 105.1(6) . . ?
F85 C112 C109 114.0(6) . . ?
F83 C112 C109 111.9(6) . . ?
F84 C112 C109 111.9(6) . . ?
O1 C113 C114 107.0(6) . . ?
O1 C113 H11A 110.3 . . ?
C114 C113 H11A 110.3 . . ?
O1 C113 H11B 110.3 . . ?
C114 C113 H11B 110.3 . . ?
H11A C113 H11B 108.6 . . ?
C113 C114 C115 101.5(6) . . ?
C113 C114 H11C 111.5 . . ?
C115 C114 H11C 111.5 . . ?
C113 C114 H11D 111.5 . . ?
C115 C114 H11D 111.5 . . ?
H11C C114 H11D 109.3 . . ?
C116 C115 C114 103.3(6) . . ?
C116 C115 H11E 111.1 . . ?
C114 C115 H11E 111.1 . . ?
C116 C115 H11F 111.1 . . ?
C114 C115 H11F 111.1 . . ?
H11E C115 H11F 109.1 . . ?
O1 C116 C115 106.2(6) . . ?
O1 C116 H11G 110.5 . . ?
C115 C116 H11G 110.5 . . ?
O1 C116 H11H 110.5 . . ?
C115 C116 H11H 110.5 . . ?
H11G C116 H11H 108.7 . . ?
O2 C117 C118 107.1(6) . . ?
O2 C117 H11I 110.3 . . ?
C118 C117 H11I 110.3 . . ?
O2 C117 H11J 110.3 . . ?
C118 C117 H11J 110.3 . . ?
H11I C117 H11J 108.6 . . ?
C119 C118 C117 105.1(7) . . ?
C119 C118 H11K 110.7 . . ?
C117 C118 H11K 110.7 . . ?
C119 C118 H11L 110.7 . . ?
C117 C118 H11L 110.7 . . ?
H11K C118 H11L 108.8 . . ?
C118 C119 C120 103.8(7) . . ?
C118 C119 H11M 111.0 . . ?
C120 C119 H11M 111.0 . . ?
C118 C119 H11N 111.0 . . ?
C120 C119 H11N 111.0 . . ?
H11M C119 H11N 109.0 . . ?
O2 C120 C119 104.9(6) . . ?
O2 C120 H12A 110.8 . . ?
C119 C120 H12A 110.8 . . ?
O2 C120 H12B 110.8 . . ?
C119 C120 H12B 110.8 . . ?
H12A C120 H12B 108.9 . . ?
O3 C121 C122 109.6(7) . . ?
O3 C121 H12C 109.8 . . ?
C122 C121 H12C 109.8 . . ?
O3 C121 H12D 109.8 . . ?
C122 C121 H12D 109.8 . . ?
H12C C121 H12D 108.2 . . ?
C123 C122 C121 106.0(8) . . ?
C123 C122 H12E 110.5 . . ?
C121 C122 H12E 110.5 . . ?
C123 C122 H12F 110.5 . . ?
C121 C122 H12F 110.5 . . ?
H12E C122 H12F 108.7 . . ?
C122 C123 C124 105.8(7) . . ?
C122 C123 H12G 110.6 . . ?
C124 C123 H12G 110.6 . . ?
C122 C123 H12H 110.6 . . ?
C124 C123 H12H 110.6 . . ?
H12G C123 H12H 108.7 . . ?
O3 C124 C123 108.9(7) . . ?
O3 C124 H12I 109.9 . . ?
C123 C124 H12I 109.9 . . ?
O3 C124 H12J 109.9 . . ?
C123 C124 H12J 109.9 . . ?
H12I C124 H12J 108.3 . . ?
O4 C125 C126 104.3(6) . . ?
O4 C125 H12K 110.9 . . ?
C126 C125 H12K 110.9 . . ?
O4 C125 H12L 110.9 . . ?
C126 C125 H12L 110.9 . . ?
H12K C125 H12L 108.9 . . ?
C127 C126 C125 102.9(6) . . ?
C127 C126 H12M 111.2 . . ?
C125 C126 H12M 111.2 . . ?
C127 C126 H12N 111.2 . . ?
C125 C126 H12N 111.2 . . ?
H12M C126 H12N 109.1 . . ?
C128 C127 C126 105.3(6) . . ?
C128 C127 H12O 110.7 . . ?
C126 C127 H12O 110.7 . . ?
C128 C127 H12P 110.7 . . ?
C126 C127 H12P 110.7 . . ?
H12O C127 H12P 108.8 . . ?
O4 C128 C127 104.5(6) . . ?
O4 C128 H12Q 110.9 . . ?
C127 C128 H12Q 110.9 . . ?
O4 C128 H12R 110.9 . . ?
C127 C128 H12R 110.9 . . ?
H12Q C128 H12R 108.9 . . ?
O5 C129 C130 105.5(7) . . ?
O5 C129 H12S 110.6 . . ?
C130 C129 H12S 110.6 . . ?
O5 C129 H12T 110.6 . . ?
C130 C129 H12T 110.6 . . ?
H12S C129 H12T 108.8 . . ?
C129 C130 C131 105.7(7) . . ?
C129 C130 H13A 110.6 . . ?
C131 C130 H13A 110.6 . . ?
C129 C130 H13B 110.6 . . ?
C131 C130 H13B 110.6 . . ?
H13A C130 H13B 108.7 . . ?
C132 C131 C130 103.6(8) . . ?
C132 C131 H13C 111.0 . . ?
C130 C131 H13C 111.0 . . ?
C132 C131 H13D 111.0 . . ?
C130 C131 H13D 111.0 . . ?
H13C C131 H13D 109.0 . . ?
O5 C132 C131 104.6(7) . . ?
O5 C132 H13E 110.8 . . ?
C131 C132 H13E 110.8 . . ?
O5 C132 H13F 110.8 . . ?
C131 C132 H13F 110.8 . . ?
H13E C132 H13F 108.9 . . ?
O6 C133 C134 104.9(6) . . ?
O6 C133 H13G 110.8 . . ?
C134 C133 H13G 110.8 . . ?
O6 C133 H13H 110.8 . . ?
C134 C133 H13H 110.8 . . ?
H13G C133 H13H 108.8 . . ?
C133 C134 C135 102.7(6) . . ?
C133 C134 H13I 111.2 . . ?
C135 C134 H13I 111.2 . . ?
C133 C134 H13J 111.2 . . ?
C135 C134 H13J 111.2 . . ?
H13I C134 H13J 109.1 . . ?
C136 C135 C134 102.7(7) . . ?
C136 C135 H13K 111.2 . . ?
C134 C135 H13K 111.2 . . ?
C136 C135 H13L 111.2 . . ?
C134 C135 H13L 111.2 . . ?
H13K C135 H13L 109.1 . . ?
O6 C136 C135 107.7(8) . . ?
O6 C136 H13M 110.2 . . ?
C135 C136 H13M 110.2 . . ?
O6 C136 H13N 110.2 . . ?
C135 C136 H13N 110.2 . . ?
H13M C136 H13N 108.5 . . ?
O7 C137 C138 107.9(10) . . ?
O7 C137 H13O 110.1 . . ?
C138 C137 H13O 110.1 . . ?
O7 C137 H13P 110.1 . . ?
C138 C137 H13P 110.1 . . ?
H13O C137 H13P 108.4 . . ?
C137 C138 C139 106.6(10) . . ?
C137 C138 H13Q 110.4 . . ?
C139 C138 H13Q 110.4 . . ?
C137 C138 H13R 110.4 . . ?
C139 C138 H13R 110.4 . . ?
H13Q C138 H13R 108.6 . . ?
C140 C139 C138 103.2(11) . . ?
C138 C139 C240 103.9(11) . . ?
C140 C139 H13S 111.1 . . ?
C138 C139 H13S 111.1 . . ?
C140 C139 H13T 111.1 . . ?
C138 C139 H13T 111.1 . . ?
H13S C139 H13T 109.1 . . ?
C139 C140 O7 107.8(12) . . ?
C139 C140 H14A 110.1 . . ?
O7 C140 H14A 110.1 . . ?
C139 C140 H14B 110.1 . . ?
O7 C140 H14B 110.1 . . ?
H14A C140 H14B 108.5 . . ?
O7 C240 C139 103.8(16) . . ?
O7 C240 H24A 111.0 . . ?
C139 C240 H24A 111.0 . . ?
O7 C240 H24B 111.0 . . ?
C139 C240 H24B 111.0 . . ?
H24A C240 H24B 109.0 . . ?
O8 C141 C142 107.9(9) . . ?
O8 C141 H14C 110.1 . . ?
C142 C141 H14C 110.1 . . ?
O8 C141 H14D 110.1 . . ?
C142 C141 H14D 110.1 . . ?
H14C C141 H14D 108.4 . . ?
C141 C142 C143 100.5(10) . . ?
C141 C142 H14E 111.7 . . ?
C143 C142 H14E 111.7 . . ?
C141 C142 H14F 111.7 . . ?
C143 C142 H14F 111.7 . . ?
H14E C142 H14F 109.4 . . ?
C142 C143 C244 99(2) . . ?
C142 C143 C144 105.5(9) . . ?
C142 C143 H14G 110.6 . . ?
C144 C143 H14G 110.6 . . ?
C142 C143 H14H 110.6 . . ?
C144 C143 H14H 110.6 . . ?
H14G C143 H14H 108.8 . . ?
O8 C144 C143 101.4(10) . . ?
O8 C144 H14I 111.5 . . ?
C143 C144 H14I 111.5 . . ?
O8 C144 H14J 111.5 . . ?
C143 C144 H14J 111.5 . . ?
H14I C144 H14J 109.3 . . ?
O8 C244 C143 101(4) . . ?
O8 C244 H24C 111.7 . . ?
C143 C244 H24C 111.7 . . ?
O8 C244 H24D 111.7 . . ?
C143 C244 H24D 111.7 . . ?
H24C C244 H24D 109.4 . . ?
C113 O1 C116 108.3(5) . . ?
C120 O2 C117 109.0(5) . . ?
C124 O3 C121 108.0(6) . . ?
C125 O4 C128 104.4(6) . . ?
C132 O5 C129 105.3(6) . . ?
C133 O6 C136 108.8(6) . . ?
C240 O7 C137 103.9(11) . . ?
C137 O7 C140 104.8(9) . . ?
C141 O8 C144 102.8(8) . . ?
C141 O8 C244 108.2(17) . . ?
C25 B1 C33 102.9(5) . . ?
C25 B1 C41 111.9(5) . . ?
C33 B1 C41 114.4(5) . . ?
C25 B1 C49 112.4(5) . . ?
C33 B1 C49 111.8(5) . . ?
C41 B1 C49 103.8(5) . . ?
C89 B2 C81 114.0(5) . . ?
C89 B2 C97 113.9(5) . . ?
C81 B2 C97 102.3(5) . . ?
C89 B2 C105 101.9(5) . . ?
C81 B2 C105 114.2(5) . . ?
C97 B2 C105 110.9(5) . . ?
C1 Te1 C9 95.1(2) . . ?
C1 Te1 C17 98.9(2) . . ?
C9 Te1 C17 93.1(2) . . ?
C57 Te2 C73 95.9(2) . . ?
C57 Te2 C65 95.7(2) . . ?
C73 Te2 C65 96.6(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
C1 C2 1.379(9) . ?
C1 C6 1.398(8) . ?
C1 Te1 2.113(6) . ?
C2 C3 1.391(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(9) . ?
C3 C7 1.489(9) . ?
C4 C5 1.384(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.386(9) . ?
C5 C8 1.506(9) . ?
C6 H6 0.9500 . ?
C7 F3 1.329(8) . ?
C7 F1 1.331(8) . ?
C7 F2 1.341(8) . ?
C8 F5 1.325(8) . ?
C8 F6 1.329(8) . ?
C8 F4 1.330(8) . ?
C9 C10 1.386(9) . ?
C9 C14 1.397(9) . ?
C9 Te1 2.119(6) . ?
C10 C11 1.383(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(10) . ?
C11 C15 1.485(10) . ?
C12 C13 1.385(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(9) . ?
C13 C16 1.494(10) . ?
C14 H14 0.9500 . ?
C15 F8 1.313(9) . ?
C15 F9 1.318(9) . ?
C15 F7 1.338(9) . ?
C16 F11 1.328(10) . ?
C16 F12 1.337(9) . ?
C16 F10 1.343(9) . ?
C17 C22 1.374(9) . ?
C17 C18 1.384(9) . ?
C17 Te1 2.131(6) . ?
C18 C19 1.393(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(10) . ?
C19 C23 1.478(10) . ?
C20 C21 1.377(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.393(9) . ?
C21 C24 1.512(11) . ?
C22 H22 0.9500 . ?
C23 F15 1.297(12) . ?
C23 F14B 1.31(2) . ?
C23 F14 1.322(12) . ?
C23 F15B 1.351(15) . ?
C23 F13 1.368(12) . ?
C23 F13B 1.38(2) . ?
C24 F17B 1.23(2) . ?
C24 F16 1.292(14) . ?
C24 F17 1.338(14) . ?
C24 F18 1.354(10) . ?
C24 F16B 1.47(2) . ?
C25 C26 1.394(9) . ?
C25 C30 1.402(9) . ?
C25 B1 1.625(9) . ?
C26 C27 1.393(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.395(9) . ?
C27 C31 1.487(9) . ?
C28 C29 1.383(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.388(9) . ?
C29 C32 1.492(10) . ?
C30 H30 0.9500 . ?
C31 F21 1.326(9) . ?
C31 F20 1.330(9) . ?
C31 F19 1.346(9) . ?
C32 F22B 1.25(3) . ?
C32 F22 1.306(11) . ?
C32 F24B 1.33(2) . ?
C32 F24 1.347(11) . ?
C32 F23 1.348(11) . ?
C32 F23B 1.35(2) . ?
C33 C38 1.406(8) . ?
C33 C34 1.407(9) . ?
C33 B1 1.640(9) . ?
C34 C35 1.395(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.375(9) . ?
C35 C39 1.504(10) . ?
C36 C37 1.374(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(9) . ?
C37 C40 1.486(9) . ?
C38 H38 0.9500 . ?
C39 F25 1.284(9) . ?
C39 F27 1.292(10) . ?
C39 F26 1.354(9) . ?
C40 F30 1.310(13) . ?
C40 F28 1.319(12) . ?
C40 F29B 1.330(17) . ?
C40 F30B 1.356(18) . ?
C40 F29 1.371(13) . ?
C40 F28B 1.371(17) . ?
C41 C46 1.392(9) . ?
C41 C42 1.406(9) . ?
C41 B1 1.645(9) . ?
C42 C43 1.390(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.385(9) . ?
C43 C47 1.492(9) . ?
C44 C45 1.383(9) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(8) . ?
C45 C48 1.493(10) . ?
C46 H46 0.9500 . ?
C47 F31 1.322(8) . ?
C47 F32 1.324(9) . ?
C47 F33 1.340(9) . ?
C48 F35 1.334(9) . ?
C48 F34 1.337(8) . ?
C48 F36 1.345(9) . ?
C49 C50 1.394(9) . ?
C49 C54 1.402(9) . ?
C49 B1 1.646(9) . ?
C50 C51 1.390(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(10) . ?
C51 C55 1.485(10) . ?
C52 C53 1.390(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.386(9) . ?
C53 C56 1.493(10) . ?
C54 H54 0.9500 . ?
C55 F39B 1.276(16) . ?
C55 F38 1.301(12) . ?
C55 F37B 1.33(2) . ?
C55 F37 1.346(17) . ?
C55 F39 1.379(12) . ?
C55 F38B 1.471(18) . ?
C56 F41 1.305(12) . ?
C56 F40B 1.326(16) . ?
C56 F40 1.333(11) . ?
C56 F42 1.340(13) . ?
C56 F42B 1.356(19) . ?
C56 F41B 1.398(17) . ?
C57 C58 1.369(9) . ?
C57 C62 1.407(9) . ?
C57 Te2 2.115(6) . ?
C58 C59 1.374(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.393(10) . ?
C59 C63 1.500(10) . ?
C60 C61 1.378(10) . ?
C60 H60 0.9500 . ?
C61 C62 1.384(9) . ?
C61 C64 1.503(11) . ?
C62 H62 0.9500 . ?
C63 F44 1.319(9) . ?
C63 F43 1.330(9) . ?
C63 F45 1.332(8) . ?
C64 F47 1.328(10) . ?
C64 F48 1.333(10) . ?
C64 F46 1.338(9) . ?
C65 C66 1.384(9) . ?
C65 C70 1.389(9) . ?
C65 Te2 2.132(6) . ?
C66 C67 1.379(9) . ?
C66 H66 0.9500 . ?
C67 C68 1.379(10) . ?
C67 C72 1.506(10) . ?
C68 C69 1.381(10) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(9) . ?
C69 C71 1.478(11) . ?
C70 H70 0.9500 . ?
C71 F50B 1.205(14) . ?
C71 F49 1.254(8) . ?
C71 F51 1.375(11) . ?
C71 F50 1.409(11) . ?
C71 F51B 1.475(17) . ?
C71 F49B 1.494(14) . ?
C72 F53 1.299(10) . ?
C72 F54 1.314(10) . ?
C72 F52 1.318(10) . ?
C73 C78 1.378(9) . ?
C73 C74 1.385(8) . ?
C73 Te2 2.126(6) . ?
C74 C75 1.387(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.378(9) . ?
C75 C79 1.511(9) . ?
C76 C77 1.378(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.391(9) . ?
C77 C80 1.456(10) . ?
C78 H78 0.9500 . ?
C79 F57 1.306(9) . ?
C79 F55 1.319(8) . ?
C79 F56 1.341(10) . ?
C80 F59 1.286(10) . ?
C80 F58 1.294(13) . ?
C80 F60 1.359(13) . ?
C81 C82 1.403(9) . ?
C81 C86 1.407(9) . ?
C81 B2 1.631(9) . ?
C82 C83 1.382(9) . ?
C82 H82 0.9500 . ?
C83 C84 1.387(10) . ?
C83 C87 1.482(9) . ?
C84 C85 1.379(9) . ?
C84 H84 0.9500 . ?
C85 C86 1.400(9) . ?
C85 C88 1.506(10) . ?
C86 H86 0.9500 . ?
C87 F63 1.336(8) . ?
C87 F61 1.337(9) . ?
C87 F62 1.347(8) . ?
C88 F66 1.323(8) . ?
C88 F64 1.340(8) . ?
C88 F65 1.348(8) . ?
C89 C90 1.400(9) . ?
C89 C94 1.406(8) . ?
C89 B2 1.629(9) . ?
C90 C91 1.394(9) . ?
C90 H90 0.9500 . ?
C91 C92 1.387(9) . ?
C91 C95 1.491(9) . ?
C92 C93 1.391(9) . ?
C92 H92 0.9500 . ?
C93 C94 1.389(9) . ?
C93 C96 1.478(9) . ?
C94 H94 0.9500 . ?
C95 F69 1.332(8) . ?
C95 F68 1.333(8) . ?
C95 F67 1.350(8) . ?
C96 F72B 1.23(3) . ?
C96 F71B 1.25(3) . ?
C96 F70 1.329(10) . ?
C96 F72 1.337(11) . ?
C96 F71 1.343(10) . ?
C96 F70B 1.40(3) . ?
C97 C102 1.400(8) . ?
C97 C98 1.406(8) . ?
C97 B2 1.645(9) . ?
C98 C99 1.391(8) . ?
C98 H98 0.9500 . ?
C99 C100 1.399(9) . ?
C99 C103 1.493(9) . ?
C100 C101 1.392(9) . ?
C100 H100 0.9500 . ?
C101 C102 1.382(8) . ?
C101 C104 1.486(9) . ?
C102 H102 0.9500 . ?
C103 F74 1.327(8) . ?
C103 F73 1.330(8) . ?
C103 F75 1.332(8) . ?
C104 F79 1.309(8) . ?
C104 F77 1.326(8) . ?
C104 F78 1.336(8) . ?
C105 C110 1.393(8) . ?
C105 C106 1.401(9) . ?
C105 B2 1.649(9) . ?
C106 C107 1.382(9) . ?
C106 H106 0.9500 . ?
C107 C108 1.386(10) . ?
C107 C111 1.464(11) . ?
C108 C109 1.397(9) . ?
C108 H108 0.9500 . ?
C109 C110 1.388(9) . ?
C109 C112 1.490(9) . ?
C110 H110 0.9500 . ?
C111 F81 1.301(10) . ?
C111 F82 1.322(12) . ?
C111 F80 1.364(13) . ?
C112 F85 1.331(8) . ?
C112 F83 1.339(8) . ?
C112 F84 1.352(8) . ?
C113 O1 1.440(9) . ?
C113 C114 1.500(10) . ?
C113 H11A 0.9900 . ?
C113 H11B 0.9900 . ?
C114 C115 1.507(11) . ?
C114 H11C 0.9900 . ?
C114 H11D 0.9900 . ?
C115 C116 1.505(10) . ?
C115 H11E 0.9900 . ?
C115 H11F 0.9900 . ?
C116 O1 1.447(9) . ?
C116 H11G 0.9900 . ?
C116 H11H 0.9900 . ?
C117 O2 1.449(8) . ?
C117 C118 1.495(12) . ?
C117 H11I 0.9900 . ?
C117 H11J 0.9900 . ?
C118 C119 1.486(13) . ?
C118 H11K 0.9900 . ?
C118 H11L 0.9900 . ?
C119 C120 1.510(11) . ?
C119 H11M 0.9900 . ?
C119 H11N 0.9900 . ?
C120 O2 1.434(9) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 O3 1.417(10) . ?
C121 C122 1.449(11) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.449(11) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 C124 1.478(11) . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 O3 1.380(9) . ?
C124 H12I 0.9900 . ?
C124 H12J 0.9900 . ?
C125 O4 1.432(9) . ?
C125 C126 1.530(10) . ?
C125 H12K 0.9900 . ?
C125 H12L 0.9900 . ?
C126 C127 1.528(12) . ?
C126 H12M 0.9900 . ?
C126 H12N 0.9900 . ?
C127 C128 1.515(10) . ?
C127 H12O 0.9900 . ?
C127 H12P 0.9900 . ?
C128 O4 1.443(9) . ?
C128 H12Q 0.9900 . ?
C128 H12R 0.9900 . ?
C129 O5 1.456(9) . ?
C129 C130 1.504(12) . ?
C129 H12S 0.9900 . ?
C129 H12T 0.9900 . ?
C130 C131 1.512(14) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C132 1.499(11) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C132 O5 1.432(9) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C133 O6 1.436(9) . ?
C133 C134 1.505(10) . ?
C133 H13G 0.9900 . ?
C133 H13H 0.9900 . ?
C134 C135 1.516(11) . ?
C134 H13I 0.9900 . ?
C134 H13J 0.9900 . ?
C135 C136 1.459(13) . ?
C135 H13K 0.9900 . ?
C135 H13L 0.9900 . ?
C136 O6 1.447(10) . ?
C136 H13M 0.9900 . ?
C136 H13N 0.9900 . ?
C137 O7 1.430(12) . ?
C137 C138 1.437(15) . ?
C137 H13O 0.9900 . ?
C137 H13P 0.9900 . ?
C138 C139 1.438(16) . ?
C138 H13Q 0.9900 . ?
C138 H13R 0.9900 . ?
C139 C140 1.42(2) . ?
C139 C240 1.53(2) . ?
C139 H13S 0.9900 . ?
C139 H13T 0.9900 . ?
C140 O7 1.430(16) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C240 O7 1.40(2) . ?
C240 H24A 0.9900 . ?
C240 H24B 0.9900 . ?
C141 O8 1.409(11) . ?
C141 C142 1.491(14) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 C143 1.529(18) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C143 C244 1.535(10) . ?
C143 C144 1.556(9) . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C144 O8 1.432(15) . ?
C144 H14I 0.9900 . ?
C144 H14J 0.9900 . ?
C244 O8 1.47(8) . ?
C244 H24C 0.9900 . ?
C244 H24D 0.9900 . ?
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
C6 C1 C2 C3 0.4(9) . . . . ?
Te1 C1 C2 C3 -173.1(5) . . . . ?
C1 C2 C3 C4 -0.2(10) . . . . ?
C1 C2 C3 C7 177.3(6) . . . . ?
C2 C3 C4 C5 0.3(10) . . . . ?
C7 C3 C4 C5 -177.2(6) . . . . ?
C3 C4 C5 C6 -0.4(10) . . . . ?
C3 C4 C5 C8 178.7(6) . . . . ?
C4 C5 C6 C1 0.5(9) . . . . ?
C8 C5 C6 C1 -178.6(6) . . . . ?
C2 C1 C6 C5 -0.5(9) . . . . ?
Te1 C1 C6 C5 173.2(5) . . . . ?
C4 C3 C7 F3 -11.7(9) . . . . ?
C2 C3 C7 F3 170.7(6) . . . . ?
C4 C3 C7 F1 -134.1(7) . . . . ?
C2 C3 C7 F1 48.3(9) . . . . ?
C4 C3 C7 F2 108.4(7) . . . . ?
C2 C3 C7 F2 -69.1(8) . . . . ?
C4 C5 C8 F5 105.2(7) . . . . ?
C6 C5 C8 F5 -75.7(8) . . . . ?
C4 C5 C8 F6 -135.2(7) . . . . ?
C6 C5 C8 F6 43.9(8) . . . . ?
C4 C5 C8 F4 -14.9(9) . . . . ?
C6 C5 C8 F4 164.2(6) . . . . ?
C14 C9 C10 C11 -1.3(9) . . . . ?
Te1 C9 C10 C11 172.9(5) . . . . ?
C9 C10 C11 C12 2.4(9) . . . . ?
C9 C10 C11 C15 -178.0(6) . . . . ?
C10 C11 C12 C13 -0.4(10) . . . . ?
C15 C11 C12 C13 -180.0(6) . . . . ?
C11 C12 C13 C14 -2.8(10) . . . . ?
C11 C12 C13 C16 179.8(7) . . . . ?
C12 C13 C14 C9 3.8(10) . . . . ?
C16 C13 C14 C9 -178.8(6) . . . . ?
C10 C9 C14 C13 -1.7(9) . . . . ?
Te1 C9 C14 C13 -176.3(5) . . . . ?
C12 C11 C15 F8 103.6(8) . . . . ?
C10 C11 C15 F8 -76.0(9) . . . . ?
C12 C11 C15 F9 -18.2(9) . . . . ?
C10 C11 C15 F9 162.2(6) . . . . ?
C12 C11 C15 F7 -138.2(7) . . . . ?
C10 C11 C15 F7 42.2(9) . . . . ?
C12 C13 C16 F11 97.5(8) . . . . ?
C14 C13 C16 F11 -79.9(9) . . . . ?
C12 C13 C16 F12 -142.4(7) . . . . ?
C14 C13 C16 F12 40.2(10) . . . . ?
C12 C13 C16 F10 -23.5(10) . . . . ?
C14 C13 C16 F10 159.1(7) . . . . ?
C22 C17 C18 C19 0.5(10) . . . . ?
Te1 C17 C18 C19 173.0(5) . . . . ?
C17 C18 C19 C20 -0.5(10) . . . . ?
C17 C18 C19 C23 -178.7(6) . . . . ?
C18 C19 C20 C21 0.1(10) . . . . ?
C23 C19 C20 C21 178.3(7) . . . . ?
C19 C20 C21 C22 0.4(11) . . . . ?
C19 C20 C21 C24 -179.2(8) . . . . ?
C18 C17 C22 C21 0.0(10) . . . . ?
Te1 C17 C22 C21 -171.7(5) . . . . ?
C20 C21 C22 C17 -0.4(11) . . . . ?
C24 C21 C22 C17 179.1(7) . . . . ?
C18 C19 C23 F15 -48.7(11) . . . . ?
C20 C19 C23 F15 133.1(8) . . . . ?
C18 C19 C23 F14B 151.7(11) . . . . ?
C20 C19 C23 F14B -26.5(14) . . . . ?
C18 C19 C23 F14 -176.1(7) . . . . ?
C20 C19 C23 F14 5.7(11) . . . . ?
C18 C19 C23 F15B -83.1(12) . . . . ?
C20 C19 C23 F15B 98.7(11) . . . . ?
C18 C19 C23 F13 67.5(9) . . . . ?
C20 C19 C23 F13 -110.7(8) . . . . ?
C18 C19 C23 F13B 28.7(13) . . . . ?
C20 C19 C23 F13B -149.6(11) . . . . ?
C20 C21 C24 F17B -71.3(14) . . . . ?
C22 C21 C24 F17B 109.2(13) . . . . ?
C20 C21 C24 F16 19.7(13) . . . . ?
C22 C21 C24 F16 -159.8(9) . . . . ?
C20 C21 C24 F17 -108.7(9) . . . . ?
C22 C21 C24 F17 71.7(11) . . . . ?
C20 C21 C24 F18 140.4(8) . . . . ?
C22 C21 C24 F18 -39.2(11) . . . . ?
C20 C21 C24 F16B 43.5(13) . . . . ?
C22 C21 C24 F16B -136.0(11) . . . . ?
C30 C25 C26 C27 -1.6(10) . . . . ?
B1 C25 C26 C27 -174.8(6) . . . . ?
C25 C26 C27 C28 0.5(10) . . . . ?
C25 C26 C27 C31 178.5(7) . . . . ?
C26 C27 C28 C29 1.4(10) . . . . ?
C31 C27 C28 C29 -176.6(7) . . . . ?
C27 C28 C29 C30 -2.1(11) . . . . ?
C27 C28 C29 C32 177.9(7) . . . . ?
C28 C29 C30 C25 1.0(11) . . . . ?
C32 C29 C30 C25 -179.0(7) . . . . ?
C26 C25 C30 C29 0.9(10) . . . . ?
B1 C25 C30 C29 174.1(6) . . . . ?
C26 C27 C31 F21 -92.7(8) . . . . ?
C28 C27 C31 F21 85.3(9) . . . . ?
C26 C27 C31 F20 146.5(7) . . . . ?
C28 C27 C31 F20 -35.5(10) . . . . ?
C26 C27 C31 F19 27.1(10) . . . . ?
C28 C27 C31 F19 -154.8(7) . . . . ?
C28 C29 C32 F22B 174.4(15) . . . . ?
C30 C29 C32 F22B -5.7(17) . . . . ?
C28 C29 C32 F22 101.2(10) . . . . ?
C30 C29 C32 F22 -78.8(11) . . . . ?
C28 C29 C32 F24B -56.3(14) . . . . ?
C30 C29 C32 F24B 123.6(12) . . . . ?
C28 C29 C32 F24 -139.6(8) . . . . ?
C30 C29 C32 F24 40.4(11) . . . . ?
C28 C29 C32 F23 -20.5(12) . . . . ?
C30 C29 C32 F23 159.5(9) . . . . ?
C28 C29 C32 F23B 47.6(15) . . . . ?
C30 C29 C32 F23B -132.4(13) . . . . ?
C38 C33 C34 C35 -2.8(10) . . . . ?
B1 C33 C34 C35 -173.0(6) . . . . ?
C33 C34 C35 C36 0.3(11) . . . . ?
C33 C34 C35 C39 177.7(7) . . . . ?
C34 C35 C36 C37 2.7(11) . . . . ?
C39 C35 C36 C37 -174.8(7) . . . . ?
C35 C36 C37 C38 -2.9(11) . . . . ?
C35 C36 C37 C40 177.3(7) . . . . ?
C36 C37 C38 C33 0.3(10) . . . . ?
C40 C37 C38 C33 -180.0(6) . . . . ?
C34 C33 C38 C37 2.6(9) . . . . ?
B1 C33 C38 C37 173.0(6) . . . . ?
C36 C35 C39 F25 175.6(7) . . . . ?
C34 C35 C39 F25 -1.9(11) . . . . ?
C36 C35 C39 F27 -55.7(10) . . . . ?
C34 C35 C39 F27 126.8(8) . . . . ?
C36 C35 C39 F26 59.0(10) . . . . ?
C34 C35 C39 F26 -118.5(8) . . . . ?
C36 C37 C40 F30 -134.3(8) . . . . ?
C38 C37 C40 F30 45.9(10) . . . . ?
C36 C37 C40 F28 -8.3(12) . . . . ?
C38 C37 C40 F28 171.9(8) . . . . ?
C36 C37 C40 F29B 64.9(12) . . . . ?
C38 C37 C40 F29B -114.8(10) . . . . ?
C36 C37 C40 F30B -171.4(10) . . . . ?
C38 C37 C40 F30B 8.9(13) . . . . ?
C36 C37 C40 F29 107.9(8) . . . . ?
C38 C37 C40 F29 -71.9(9) . . . . ?
C36 C37 C40 F28B -50.6(12) . . . . ?
C38 C37 C40 F28B 129.6(10) . . . . ?
C46 C41 C42 C43 0.5(9) . . . . ?
B1 C41 C42 C43 -171.3(6) . . . . ?
C41 C42 C43 C44 0.9(10) . . . . ?
C41 C42 C43 C47 -179.4(6) . . . . ?
C42 C43 C44 C45 -1.6(10) . . . . ?
C47 C43 C44 C45 178.7(6) . . . . ?
C43 C44 C45 C46 0.7(10) . . . . ?
C43 C44 C45 C48 179.4(6) . . . . ?
C42 C41 C46 C45 -1.3(9) . . . . ?
B1 C41 C46 C45 170.7(6) . . . . ?
C44 C45 C46 C41 0.7(10) . . . . ?
C48 C45 C46 C41 -178.0(6) . . . . ?
C44 C43 C47 F31 -53.5(9) . . . . ?
C42 C43 C47 F31 126.8(7) . . . . ?
C44 C43 C47 F32 -174.6(7) . . . . ?
C42 C43 C47 F32 5.6(10) . . . . ?
C44 C43 C47 F33 64.8(8) . . . . ?
C42 C43 C47 F33 -115.0(7) . . . . ?
C44 C45 C48 F35 -121.1(7) . . . . ?
C46 C45 C48 F35 57.6(8) . . . . ?
C44 C45 C48 F34 0.2(10) . . . . ?
C46 C45 C48 F34 178.9(6) . . . . ?
C44 C45 C48 F36 120.1(7) . . . . ?
C46 C45 C48 F36 -61.2(9) . . . . ?
C54 C49 C50 C51 2.3(9) . . . . ?
B1 C49 C50 C51 177.5(6) . . . . ?
C49 C50 C51 C52 -0.6(10) . . . . ?
C49 C50 C51 C55 -179.5(6) . . . . ?
C50 C51 C52 C53 -1.0(10) . . . . ?
C55 C51 C52 C53 177.8(6) . . . . ?
C51 C52 C53 C54 0.9(10) . . . . ?
C51 C52 C53 C56 -178.7(6) . . . . ?
C52 C53 C54 C49 0.9(9) . . . . ?
C56 C53 C54 C49 -179.5(6) . . . . ?
C50 C49 C54 C53 -2.4(9) . . . . ?
B1 C49 C54 C53 -177.7(6) . . . . ?
C52 C51 C55 F39B -1.3(13) . . . . ?
C50 C51 C55 F39B 177.5(10) . . . . ?
C52 C51 C55 F38 -79.5(10) . . . . ?
C50 C51 C55 F38 99.4(9) . . . . ?
C52 C51 C55 F37B 135.6(10) . . . . ?
C50 C51 C55 F37B -45.6(12) . . . . ?
C52 C51 C55 F37 157.1(8) . . . . ?
C50 C51 C55 F37 -24.1(11) . . . . ?
C52 C51 C55 F39 39.4(10) . . . . ?
C50 C51 C55 F39 -141.8(7) . . . . ?
C52 C51 C55 F38B -114.4(9) . . . . ?
C50 C51 C55 F38B 64.4(10) . . . . ?
C54 C53 C56 F41 -78.7(9) . . . . ?
C52 C53 C56 F41 100.9(8) . . . . ?
C54 C53 C56 F40B -167.4(9) . . . . ?
C52 C53 C56 F40B 12.2(12) . . . . ?
C54 C53 C56 F40 157.9(7) . . . . ?
C52 C53 C56 F40 -22.5(10) . . . . ?
C54 C53 C56 F42 39.7(9) . . . . ?
C52 C53 C56 F42 -140.7(7) . . . . ?
C54 C53 C56 F42B 66.1(10) . . . . ?
C52 C53 C56 F42B -114.2(9) . . . . ?
C54 C53 C56 F41B -46.8(10) . . . . ?
C52 C53 C56 F41B 132.8(9) . . . . ?
C62 C57 C58 C59 0.1(9) . . . . ?
Te2 C57 C58 C59 177.0(5) . . . . ?
C57 C58 C59 C60 0.4(9) . . . . ?
C57 C58 C59 C63 178.0(6) . . . . ?
C58 C59 C60 C61 0.5(10) . . . . ?
C63 C59 C60 C61 -177.2(6) . . . . ?
C59 C60 C61 C62 -1.9(10) . . . . ?
C59 C60 C61 C64 177.3(7) . . . . ?
C60 C61 C62 C57 2.4(10) . . . . ?
C64 C61 C62 C57 -176.8(7) . . . . ?
C58 C57 C62 C61 -1.5(10) . . . . ?
Te2 C57 C62 C61 -178.7(5) . . . . ?
C58 C59 C63 F44 -97.4(8) . . . . ?
C60 C59 C63 F44 80.3(8) . . . . ?
C58 C59 C63 F43 22.9(9) . . . . ?
C60 C59 C63 F43 -159.4(6) . . . . ?
C58 C59 C63 F45 141.6(6) . . . . ?
C60 C59 C63 F45 -40.7(9) . . . . ?
C60 C61 C64 F47 131.2(8) . . . . ?
C62 C61 C64 F47 -49.5(10) . . . . ?
C60 C61 C64 F48 -108.8(8) . . . . ?
C62 C61 C64 F48 70.4(9) . . . . ?
C60 C61 C64 F46 10.8(11) . . . . ?
C62 C61 C64 F46 -170.0(7) . . . . ?
C70 C65 C66 C67 -1.7(10) . . . . ?
Te2 C65 C66 C67 -178.8(5) . . . . ?
C65 C66 C67 C68 0.8(10) . . . . ?
C65 C66 C67 C72 -178.7(7) . . . . ?
C66 C67 C68 C69 0.4(11) . . . . ?
C72 C67 C68 C69 180.0(7) . . . . ?
C67 C68 C69 C70 -0.9(11) . . . . ?
C67 C68 C69 C71 177.7(7) . . . . ?
C68 C69 C70 C65 0.0(10) . . . . ?
C71 C69 C70 C65 -178.6(7) . . . . ?
C66 C65 C70 C69 1.3(10) . . . . ?
Te2 C65 C70 C69 178.1(5) . . . . ?
C70 C69 C71 F50B 76.2(16) . . . . ?
C68 C69 C71 F50B -102.4(15) . . . . ?
C70 C69 C71 F49 -72.1(11) . . . . ?
C68 C69 C71 F49 109.3(10) . . . . ?
C70 C69 C71 F51 154.6(7) . . . . ?
C68 C69 C71 F51 -24.0(11) . . . . ?
C70 C69 C71 F50 49.3(10) . . . . ?
C68 C69 C71 F50 -129.3(8) . . . . ?
C70 C69 C71 F51B -128.9(9) . . . . ?
C68 C69 C71 F51B 52.5(11) . . . . ?
C70 C69 C71 F49B -37.7(11) . . . . ?
C68 C69 C71 F49B 143.7(9) . . . . ?
C66 C67 C72 F53 88.2(9) . . . . ?
C68 C67 C72 F53 -91.4(9) . . . . ?
C66 C67 C72 F54 -32.9(11) . . . . ?
C68 C67 C72 F54 147.5(8) . . . . ?
C66 C67 C72 F52 -152.8(7) . . . . ?
C68 C67 C72 F52 27.7(11) . . . . ?
C78 C73 C74 C75 1.1(10) . . . . ?
Te2 C73 C74 C75 173.0(5) . . . . ?
C73 C74 C75 C76 0.0(10) . . . . ?
C73 C74 C75 C79 -176.9(6) . . . . ?
C74 C75 C76 C77 0.0(10) . . . . ?
C79 C75 C76 C77 176.8(7) . . . . ?
C75 C76 C77 C78 -1.0(10) . . . . ?
C75 C76 C77 C80 -179.4(8) . . . . ?
C74 C73 C78 C77 -2.1(10) . . . . ?
Te2 C73 C78 C77 -173.9(5) . . . . ?
C76 C77 C78 C73 2.1(11) . . . . ?
C80 C77 C78 C73 -179.5(8) . . . . ?
C76 C75 C79 F57 12.6(10) . . . . ?
C74 C75 C79 F57 -170.6(7) . . . . ?
C76 C75 C79 F55 136.0(7) . . . . ?
C74 C75 C79 F55 -47.1(9) . . . . ?
C76 C75 C79 F56 -107.4(8) . . . . ?
C74 C75 C79 F56 69.5(8) . . . . ?
C76 C77 C80 F59 6.0(15) . . . . ?
C78 C77 C80 F59 -172.4(9) . . . . ?
C76 C77 C80 F58 135.2(8) . . . . ?
C78 C77 C80 F58 -43.3(12) . . . . ?
C76 C77 C80 F60 -114.6(8) . . . . ?
C78 C77 C80 F60 66.9(11) . . . . ?
C86 C81 C82 C83 1.9(9) . . . . ?
B2 C81 C82 C83 -168.4(6) . . . . ?
C81 C82 C83 C84 -0.9(9) . . . . ?
C81 C82 C83 C87 176.1(6) . . . . ?
C82 C83 C84 C85 -0.7(9) . . . . ?
C87 C83 C84 C85 -177.8(6) . . . . ?
C83 C84 C85 C86 1.2(9) . . . . ?
C83 C84 C85 C88 178.9(6) . . . . ?
C84 C85 C86 C81 -0.1(9) . . . . ?
C88 C85 C86 C81 -177.8(6) . . . . ?
C82 C81 C86 C85 -1.4(9) . . . . ?
B2 C81 C86 C85 168.7(6) . . . . ?
C82 C83 C87 F63 -107.0(8) . . . . ?
C84 C83 C87 F63 70.2(8) . . . . ?
C82 C83 C87 F61 14.2(9) . . . . ?
C84 C83 C87 F61 -168.7(6) . . . . ?
C82 C83 C87 F62 134.1(6) . . . . ?
C84 C83 C87 F62 -48.8(8) . . . . ?
C84 C85 C88 F66 175.7(6) . . . . ?
C86 C85 C88 F66 -6.5(9) . . . . ?
C84 C85 C88 F64 54.1(8) . . . . ?
C86 C85 C88 F64 -128.1(6) . . . . ?
C84 C85 C88 F65 -63.9(8) . . . . ?
C86 C85 C88 F65 113.8(7) . . . . ?
C94 C89 C90 C91 1.3(9) . . . . ?
B2 C89 C90 C91 172.1(6) . . . . ?
C89 C90 C91 C92 -0.6(10) . . . . ?
C89 C90 C91 C95 -177.6(6) . . . . ?
C90 C91 C92 C93 -0.2(10) . . . . ?
C95 C91 C92 C93 176.8(6) . . . . ?
C91 C92 C93 C94 0.4(10) . . . . ?
C91 C92 C93 C96 -177.4(6) . . . . ?
C92 C93 C94 C89 0.4(10) . . . . ?
C96 C93 C94 C89 178.2(6) . . . . ?
C90 C89 C94 C93 -1.2(9) . . . . ?
B2 C89 C94 C93 -172.0(6) . . . . ?
C92 C91 C95 F69 46.9(9) . . . . ?
C90 C91 C95 F69 -136.0(7) . . . . ?
C92 C91 C95 F68 168.7(6) . . . . ?
C90 C91 C95 F68 -14.2(9) . . . . ?
C92 C91 C95 F67 -72.2(8) . . . . ?
C90 C91 C95 F67 104.9(7) . . . . ?
C94 C93 C96 F72B -17(2) . . . . ?
C92 C93 C96 F72B 160.8(19) . . . . ?
C94 C93 C96 F71B 123.1(15) . . . . ?
C92 C93 C96 F71B -59.1(17) . . . . ?
C94 C93 C96 F70 166.8(8) . . . . ?
C92 C93 C96 F70 -15.4(11) . . . . ?
C94 C93 C96 F72 -70.9(10) . . . . ?
C92 C93 C96 F72 107.0(9) . . . . ?
C94 C93 C96 F71 46.0(10) . . . . ?
C92 C93 C96 F71 -136.2(8) . . . . ?
C94 C93 C96 F70B -128.1(14) . . . . ?
C92 C93 C96 F70B 49.7(15) . . . . ?
C102 C97 C98 C99 -0.9(9) . . . . ?
B2 C97 C98 C99 -174.7(6) . . . . ?
C97 C98 C99 C100 -0.5(10) . . . . ?
C97 C98 C99 C103 -178.1(6) . . . . ?
C98 C99 C100 C101 1.0(9) . . . . ?
C103 C99 C100 C101 178.7(6) . . . . ?
C99 C100 C101 C102 -0.1(9) . . . . ?
C99 C100 C101 C104 178.7(6) . . . . ?
C100 C101 C102 C97 -1.4(10) . . . . ?
C104 C101 C102 C97 179.9(6) . . . . ?
C98 C97 C102 C101 1.8(9) . . . . ?
B2 C97 C102 C101 175.6(6) . . . . ?
C98 C99 C103 F74 95.9(8) . . . . ?
C100 C99 C103 F74 -81.8(8) . . . . ?
C98 C99 C103 F73 -24.2(9) . . . . ?
C100 C99 C103 F73 158.1(6) . . . . ?
C98 C99 C103 F75 -143.9(6) . . . . ?
C100 C99 C103 F75 38.4(9) . . . . ?
C102 C101 C104 F79 78.7(8) . . . . ?
C100 C101 C104 F79 -100.1(8) . . . . ?
C102 C101 C104 F77 -159.1(6) . . . . ?
C100 C101 C104 F77 22.2(9) . . . . ?
C102 C101 C104 F78 -40.2(9) . . . . ?
C100 C101 C104 F78 141.1(6) . . . . ?
C110 C105 C106 C107 2.0(9) . . . . ?
B2 C105 C106 C107 172.4(6) . . . . ?
C105 C106 C107 C108 -0.7(11) . . . . ?
C105 C106 C107 C111 -179.3(8) . . . . ?
C106 C107 C108 C109 -0.8(11) . . . . ?
C111 C107 C108 C109 177.8(8) . . . . ?
C107 C108 C109 C110 0.9(10) . . . . ?
C107 C108 C109 C112 -176.9(7) . . . . ?
C108 C109 C110 C105 0.4(10) . . . . ?
C112 C109 C110 C105 178.0(6) . . . . ?
C106 C105 C110 C109 -1.8(9) . . . . ?
B2 C105 C110 C109 -171.8(6) . . . . ?
C106 C107 C111 F81 -11.3(14) . . . . ?
C108 C107 C111 F81 170.1(9) . . . . ?
C106 C107 C111 F82 -140.0(8) . . . . ?
C108 C107 C111 F82 41.5(12) . . . . ?
C106 C107 C111 F80 104.9(8) . . . . ?
C108 C107 C111 F80 -73.7(11) . . . . ?
C110 C109 C112 F85 -0.4(10) . . . . ?
C108 C109 C112 F85 177.3(6) . . . . ?
C110 C109 C112 F83 121.5(7) . . . . ?
C108 C109 C112 F83 -60.8(9) . . . . ?
C110 C109 C112 F84 -120.9(7) . . . . ?
C108 C109 C112 F84 56.8(8) . . . . ?
O1 C113 C114 C115 32.4(9) . . . . ?
C113 C114 C115 C116 -36.5(9) . . . . ?
C114 C115 C116 O1 28.4(9) . . . . ?
O2 C117 C118 C119 -14.5(10) . . . . ?
C117 C118 C119 C120 28.2(11) . . . . ?
C118 C119 C120 O2 -32.1(10) . . . . ?
O3 C121 C122 C123 1.0(16) . . . . ?
C121 C122 C123 C124 -8.2(16) . . . . ?
C122 C123 C124 O3 13.0(15) . . . . ?
O4 C125 C126 C127 28.7(8) . . . . ?
C125 C126 C127 C128 -4.3(8) . . . . ?
C126 C127 C128 O4 -21.3(8) . . . . ?
O5 C129 C130 C131 10.6(10) . . . . ?
C129 C130 C131 C132 13.0(10) . . . . ?
C130 C131 C132 O5 -32.5(9) . . . . ?
O6 C133 C134 C135 31.9(8) . . . . ?
C133 C134 C135 C136 -35.8(10) . . . . ?
C134 C135 C136 O6 27.0(12) . . . . ?
O7 C137 C138 C139 12.3(18) . . . . ?
C137 C138 C139 C140 -26.5(18) . . . . ?
C137 C138 C139 C240 10.5(19) . . . . ?
C138 C139 C140 O7 31.6(18) . . . . ?
C138 C139 C240 O7 -30.0(18) . . . . ?
O8 C141 C142 C143 -28.0(11) . . . . ?
C141 C142 C143 C244 45(4) . . . . ?
C141 C142 C143 C144 0.2(12) . . . . ?
C142 C143 C144 O8 26.4(13) . . . . ?
C142 C143 C244 O8 -46(5) . . . . ?
C114 C113 O1 C116 -15.4(9) . . . . ?
C115 C116 O1 C113 -8.3(9) . . . . ?
C119 C120 O2 C117 23.7(9) . . . . ?
C118 C117 O2 C120 -6.0(9) . . . . ?
C123 C124 O3 C121 -12.5(13) . . . . ?
C122 C121 O3 C124 7.2(15) . . . . ?
C126 C125 O4 C128 -43.5(8) . . . . ?
C127 C128 O4 C125 40.5(8) . . . . ?
C131 C132 O5 C129 40.2(9) . . . . ?
C130 C129 O5 C132 -31.6(9) . . . . ?
C134 C133 O6 C136 -15.9(10) . . . . ?
C135 C136 O6 C133 -7.3(13) . . . . ?
C139 C240 O7 C137 37.4(17) . . . . ?
C138 C137 O7 C240 -31.9(17) . . . . ?
C138 C137 O7 C140 7.1(17) . . . . ?
C139 C140 O7 C137 -24.3(18) . . . . ?
C142 C141 O8 C144 47.2(12) . . . . ?
C142 C141 O8 C244 -1(3) . . . . ?
C143 C144 O8 C141 -43.7(12) . . . . ?
C143 C244 O8 C141 30(5) . . . . ?
C26 C25 B1 C33 88.3(7) . . . . ?
C30 C25 B1 C33 -84.4(7) . . . . ?
C26 C25 B1 C41 -148.3(6) . . . . ?
C30 C25 B1 C41 38.9(8) . . . . ?
C26 C25 B1 C49 -32.0(8) . . . . ?
C30 C25 B1 C49 155.2(6) . . . . ?
C38 C33 B1 C25 -85.4(7) . . . . ?
C34 C33 B1 C25 84.4(7) . . . . ?
C38 C33 B1 C41 153.0(6) . . . . ?
C34 C33 B1 C41 -37.3(8) . . . . ?
C38 C33 B1 C49 35.4(8) . . . . ?
C34 C33 B1 C49 -154.8(6) . . . . ?
C46 C41 B1 C25 41.9(8) . . . . ?
C42 C41 B1 C25 -146.6(6) . . . . ?
C46 C41 B1 C33 158.4(6) . . . . ?
C42 C41 B1 C33 -30.1(8) . . . . ?
C46 C41 B1 C49 -79.6(7) . . . . ?
C42 C41 B1 C49 92.0(7) . . . . ?
C50 C49 B1 C25 147.2(6) . . . . ?
C54 C49 B1 C25 -37.8(8) . . . . ?
C50 C49 B1 C33 32.1(8) . . . . ?
C54 C49 B1 C33 -152.9(5) . . . . ?
C50 C49 B1 C41 -91.7(7) . . . . ?
C54 C49 B1 C41 83.2(6) . . . . ?
C90 C89 B2 C81 40.9(8) . . . . ?
C94 C89 B2 C81 -148.8(6) . . . . ?
C90 C89 B2 C97 157.8(6) . . . . ?
C94 C89 B2 C97 -31.9(8) . . . . ?
C90 C89 B2 C105 -82.7(7) . . . . ?
C94 C89 B2 C105 87.6(6) . . . . ?
C82 C81 B2 C89 -158.5(5) . . . . ?
C86 C81 B2 C89 31.8(8) . . . . ?
C82 C81 B2 C97 78.1(7) . . . . ?
C86 C81 B2 C97 -91.6(6) . . . . ?
C82 C81 B2 C105 -41.8(8) . . . . ?
C86 C81 B2 C105 148.5(6) . . . . ?
C102 C97 B2 C89 147.6(6) . . . . ?
C98 C97 B2 C89 -39.0(8) . . . . ?
C102 C97 B2 C81 -88.8(7) . . . . ?
C98 C97 B2 C81 84.5(7) . . . . ?
C102 C97 B2 C105 33.3(8) . . . . ?
C98 C97 B2 C105 -153.3(5) . . . . ?
C110 C105 B2 C89 87.3(7) . . . . ?
C106 C105 B2 C89 -82.4(6) . . . . ?
C110 C105 B2 C81 -36.2(8) . . . . ?
C106 C105 B2 C81 154.1(6) . . . . ?
C110 C105 B2 C97 -151.1(6) . . . . ?
C106 C105 B2 C97 39.1(8) . . . . ?
