#------------------------------------------------------------------------------
#$Date: 2022-05-07 01:33:49 +0300 (Sat, 07 May 2022) $
#$Revision: 275153 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/49/7244903.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_7244903
loop_
_publ_author_name
'Gullo, Maria Chiara'
'Marchiò, Luciano'
'Casnati, Alessandro'
'Baldini, Laura'
_publ_section_title
;
 Halogen-bonded architectures of multivalent calix[4]arenes
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00193D
_journal_year                    2022
_chemical_formula_moiety         'C40 H28 I4 O4, 4(C4 H8 O)'
_chemical_formula_sum            'C56 H60 I4 O8'
_chemical_formula_weight         1368.64
_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
_audit_creation_date             2018-06-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-01-20 deposited with the CCDC.	2022-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                112.406(2)
_cell_angle_beta                 101.238(2)
_cell_angle_gamma                99.482(2)
_cell_formula_units_Z            2
_cell_length_a                   13.2357(16)
_cell_length_b                   15.3241(18)
_cell_length_c                   15.3955(19)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    200
_cell_measurement_theta_max      26.340
_cell_measurement_theta_min      2.299
_cell_volume                     2731.4(6)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Smart APEXII CCD'
_diffrn_measurement_method       'theta & omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0328
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.816
_diffrn_reflns_theta_min         1.490
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5418
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1074 before and 0.0441 after correction. The Ratio of minimum to maximum transmission is 0.7269. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.760
_refine_diff_density_min         -1.548
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         11670
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0402
_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)+(0.0382P)²+4.0417P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.1002
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9066
_reflns_number_total             11670
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00193d2.cif
_cod_data_source_block           4-4THF_aro12thf_0m
_cod_database_code               7244903
_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_max   0.707
_shelx_estimated_absorpt_t_min   0.561
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 O4S-C16S = O4S-C13S
 1.42 with sigma of 0.02
 C14S-C13S = C15S-C14S = C16S-C15S
 1.5 with sigma of 0.02
 C16T-C15T = C15T-C14T = C14T-C13T
 1.5 with sigma of 0.02
 O4T-C13T = O4T-C16T
 1.42 with sigma of 0.02
 O2T-C8T = O2T-C5T
 1.42 with sigma of 0.02
 C6T-C5T = C7T-C6T = C8T-C7T
 1.5 with sigma of 0.02
 O2S-C5S = O2S-C8S
 1.42 with sigma of 0.02
 C6S-C5S = C7S-C6S = C8S-C7S
 1.5 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O4S, C13S, C16S, C14S, H13A, H13B, C15S, H16A, H16B, H15A, H15B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O4T, C16T, C13T, H16C, H16D, C15T, C14T, H13C, H13D, H15C, H15D, H14E, H14F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7T, O2T, C8T, C5T, H8TA, H8TB, C6T, H5TA, H5TB, H7TA, H7TB, H6TA, H6TB
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(O4T)=Sof(C16T)=Sof(H16C)=Sof(H16D)=Sof(C14T)=Sof(H14E)=Sof(H14F)=
 Sof(C15T)=Sof(H15C)=Sof(H15D)=Sof(C13T)=Sof(H13C)=Sof(H13D)=1-FVAR(1)
 Sof(O4S)=Sof(C14S)=Sof(H14C)=Sof(H14D)=Sof(C13S)=Sof(H13A)=Sof(H13B)=
 Sof(C15S)=Sof(H15A)=Sof(H15B)=Sof(C16S)=Sof(H16A)=Sof(H16B)=FVAR(1)
 Sof(O2T)=Sof(C6T)=Sof(H6TA)=Sof(H6TB)=Sof(C7T)=Sof(H7TA)=Sof(H7TB)=Sof(C8T)=
 Sof(H8TA)=Sof(H8TB)=Sof(C5T)=Sof(H5TA)=Sof(H5TB)=1-FVAR(2)
 Sof(O2S)=Sof(C6S)=Sof(H6SA)=Sof(H6SB)=Sof(C7S)=Sof(H7SA)=Sof(H7SB)=Sof(C8S)=
 Sof(H8SA)=Sof(H8SB)=Sof(C5S)=Sof(H5SA)=Sof(H5SB)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C21(H21A,H21B), C28(H28A,H28B), C29(H29A,H29B), C32(H32A,H32B),
 C14(H14A,H14B), C38(H38A,H38B), C35(H35A,H35B), C12S(H12A,H12B), C9S(H9SA,
 H9SB), C11S(H11A,H11B), C2S(H2SA,H2SB), C1S(H1SA,H1SB), C4S(H4SA,H4SB),
 C10S(H10A,H10B), C3S(H3SA,H3SB), C14S(H14C,H14D), C13S(H13A,H13B), C15S(H15A,
 H15B), C6S(H6SA,H6SB), C7S(H7SA,H7SB), C16S(H16A,H16B), C8S(H8SA,H8SB),
 C5S(H5SA,H5SB), C16T(H16C,H16D), C14T(H14E,H14F), C15T(H15C,H15D), C13T(H13C,
 H13D), C6T(H6TA,H6TB), C7T(H7TA,H7TB), C8T(H8TA,H8TB), C5T(H5TA,H5TB)
5.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C5(H5), C3(H3), C25(H25), C9(H9), C18(H18), C16(H16),
 C17(H17), C10(H10), C11(H11), C4(H4)
;
_olex2_exptl_crystal_mounting_method cryoloop
_olex2_submission_special_instructions 'No special instructions were received'
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
I1 I 0.95564(2) 0.48868(2) 0.64451(2) 0.04869(9) Uani 1 1 d . . . . .
I3 I 0.45604(2) 0.76166(2) -0.11056(2) 0.05018(9) Uani 1 1 d . . . . .
I2 I 0.04933(2) 0.70422(3) 0.12262(2) 0.05905(10) Uani 1 1 d . . . . .
I4 I 1.08299(3) 0.98352(3) 0.86888(3) 0.07919(14) Uani 1 1 d . . . . .
O1 O 0.68045(19) 0.60050(18) 0.42338(18) 0.0318(5) Uani 1 1 d . . . . .
O2 O 0.4168(2) 0.72704(18) 0.36958(18) 0.0343(6) Uani 1 1 d . . . . .
O4 O 0.77475(19) 0.91349(19) 0.55225(19) 0.0349(6) Uani 1 1 d . . . . .
O3 O 0.6708(2) 0.7967(2) 0.24437(18) 0.0371(6) Uani 1 1 d . . . . .
O3S O 0.3022(3) 0.7447(3) -0.2742(3) 0.0655(9) Uani 1 1 d . . . . .
C1 C 0.6406(3) 0.6531(3) 0.4984(3) 0.0281(7) Uani 1 1 d . . . . .
O1S O 1.1385(3) 0.5032(3) 0.7921(3) 0.0787(11) Uani 1 1 d . . . . .
C2 C 0.7129(3) 0.7313(3) 0.5802(3) 0.0311(8) Uani 1 1 d . . . . .
C13 C 0.4392(3) 0.6540(3) 0.2950(2) 0.0312(8) Uani 1 1 d . . . . .
C22 C 0.8637(3) 0.8884(3) 0.4247(3) 0.0293(8) Uani 1 1 d . . . . .
C27 C 0.8367(3) 0.8638(3) 0.4981(2) 0.0289(7) Uani 1 1 d . . . . .
C6 C 0.5301(3) 0.6327(3) 0.4874(3) 0.0304(8) Uani 1 1 d . . . . .
C19 C 0.7081(3) 0.9565(3) 0.3775(3) 0.0338(8) Uani 1 1 d . . . . .
C8 C 0.4526(3) 0.5692(3) 0.3035(3) 0.0337(8) Uani 1 1 d . . . . .
C12 C 0.4538(3) 0.6718(3) 0.2149(3) 0.0355(9) Uani 1 1 d . . . . .
C26 C 0.8639(3) 0.7861(3) 0.5135(3) 0.0318(8) Uani 1 1 d . . . . .
C7 C 0.4495(3) 0.5539(3) 0.3948(3) 0.0344(8) Uani 1 1 d . . . . .
H7A H 0.3770 0.5517 0.4032 0.041 Uiso 1 1 calc R . . . .
H7B H 0.4631 0.4897 0.3854 0.041 Uiso 1 1 calc R . . . .
C15 C 0.5242(3) 0.8589(3) 0.2869(3) 0.0362(9) Uani 1 1 d . . . . .
C30 C 0.7681(3) 0.5018(3) 0.4881(3) 0.0375(9) Uani 1 1 d . . . . .
C20 C 0.6344(3) 0.8723(3) 0.3022(3) 0.0326(8) Uani 1 1 d . . . . .
C21 C 0.8277(3) 0.9675(3) 0.4013(3) 0.0355(8) Uani 1 1 d . . . . .
H21A H 0.8519 0.9690 0.3448 0.043 Uiso 1 1 calc R . . . .
H21B H 0.8638 1.0314 0.4580 0.043 Uiso 1 1 calc R . . . .
C23 C 0.9246(3) 0.8367(3) 0.3723(3) 0.0383(9) Uani 1 1 d . . . . .
H23 H 0.9452 0.8532 0.3236 0.046 Uiso 1 1 calc R . . . .
C28 C 0.8314(3) 0.7561(3) 0.5894(3) 0.0343(8) Uani 1 1 d . . . . .
H28A H 0.8577 0.6984 0.5864 0.041 Uiso 1 1 calc R . . . .
H28B H 0.8684 0.8100 0.6551 0.041 Uiso 1 1 calc R . . . .
C24 C 0.9563(3) 0.7613(3) 0.3888(3) 0.0433(10) Uani 1 1 d . . . . .
H24 H 0.9993 0.7273 0.3527 0.052 Uiso 1 1 calc R . . . .
C5 C 0.4951(3) 0.6888(3) 0.5641(3) 0.0389(9) Uani 1 1 d . . . . .
H5 H 0.4210 0.6746 0.5593 0.047 Uiso 1 1 calc R . . . .
C3 C 0.6741(3) 0.7862(3) 0.6547(3) 0.0413(9) Uani 1 1 d . . . . .
H3 H 0.7225 0.8391 0.7115 0.050 Uiso 1 1 calc R . . . .
C29 C 0.6826(3) 0.5039(3) 0.4128(3) 0.0411(9) Uani 1 1 d . . . . .
H29A H 0.6913 0.4663 0.3476 0.049 Uiso 1 1 calc R . . . .
H29B H 0.6130 0.4708 0.4154 0.049 Uiso 1 1 calc R . . . .
C31 C 0.8356(3) 0.4952(3) 0.5466(3) 0.0397(9) Uani 1 1 d . . . . .
C25 C 0.9246(3) 0.7361(3) 0.4587(3) 0.0383(9) Uani 1 1 d . . . . .
H25 H 0.9450 0.6834 0.4692 0.046 Uiso 1 1 calc R . . . .
C33 C 0.2303(3) 0.7110(3) 0.2971(3) 0.0443(10) Uani 1 1 d . . . . .
C9 C 0.4726(3) 0.4977(3) 0.2258(3) 0.0447(10) Uani 1 1 d . . . . .
H9 H 0.4796 0.4382 0.2289 0.054 Uiso 1 1 calc R . . . .
C32 C 0.3090(3) 0.7059(3) 0.3754(3) 0.0431(10) Uani 1 1 d . . . . .
H32A H 0.3056 0.7528 0.4394 0.052 Uiso 1 1 calc R . . . .
H32B H 0.2898 0.6394 0.3726 0.052 Uiso 1 1 calc R . . . .
C18 C 0.6685(3) 1.0302(3) 0.4338(3) 0.0434(10) Uani 1 1 d . . . . .
H18 H 0.7170 1.0884 0.4844 0.052 Uiso 1 1 calc R . . . .
C14 C 0.4445(3) 0.7658(3) 0.2085(3) 0.0412(10) Uani 1 1 d . . . . .
H14A H 0.3718 0.7725 0.2106 0.049 Uiso 1 1 calc R . . . .
H14B H 0.4515 0.7603 0.1439 0.049 Uiso 1 1 calc R . . . .
C34 C 0.1630(3) 0.7107(3) 0.2335(3) 0.0453(10) Uani 1 1 d . . . . .
C16 C 0.4893(3) 0.9354(4) 0.3466(3) 0.0485(11) Uani 1 1 d . . . . .
H16 H 0.4148 0.9280 0.3376 0.058 Uiso 1 1 calc R . . . .
C38 C 0.8306(4) 1.0086(3) 0.6291(3) 0.0455(10) Uani 1 1 d . . . . .
H38A H 0.7783 1.0407 0.6577 0.055 Uiso 1 1 calc R . . . .
H38B H 0.8659 1.0490 0.6008 0.055 Uiso 1 1 calc R . . . .
C39 C 0.9116(4) 1.0053(3) 0.7075(3) 0.0449(10) Uani 1 1 d . . . . .
C36 C 0.6307(4) 0.7962(3) 0.0832(3) 0.0465(10) Uani 1 1 d . . . . .
C35 C 0.7130(3) 0.8137(4) 0.1718(3) 0.0494(11) Uani 1 1 d . . . . .
H35A H 0.7606 0.7706 0.1529 0.059 Uiso 1 1 calc R . . . .
H35B H 0.7568 0.8823 0.2009 0.059 Uiso 1 1 calc R . . . .
C17 C 0.5591(4) 1.0205(3) 0.4174(3) 0.0483(11) Uani 1 1 d . . . . .
H17 H 0.5333 1.0725 0.4551 0.058 Uiso 1 1 calc R . . . .
C37 C 0.5664(4) 0.7822(3) 0.0110(3) 0.0477(10) Uani 1 1 d . . . . .
C10 C 0.4825(3) 0.5113(4) 0.1439(3) 0.0519(11) Uani 1 1 d . . . . .
H10 H 0.4946 0.4609 0.0908 0.062 Uiso 1 1 calc R . . . .
C11 C 0.4747(3) 0.5974(4) 0.1393(3) 0.0487(11) Uani 1 1 d . . . . .
H11 H 0.4838 0.6067 0.0835 0.058 Uiso 1 1 calc R . . . .
C40 C 0.9771(4) 1.0012(3) 0.7698(3) 0.0502(11) Uani 1 1 d . . . . .
C4 C 0.5658(3) 0.7652(3) 0.6480(3) 0.0461(10) Uani 1 1 d . . . . .
H4 H 0.5405 0.8027 0.7001 0.055 Uiso 1 1 calc R . . . .
O2S O -0.1024(13) 0.6991(12) -0.0409(10) 0.135(6) Uani 0.634(13) 1 d D . P A 1
C12S C 0.1986(4) 0.7110(4) -0.2681(4) 0.0692(15) Uani 1 1 d . . . . .
H12A H 0.1940 0.7464 -0.2007 0.083 Uiso 1 1 calc R . . . .
H12B H 0.1831 0.6403 -0.2845 0.083 Uiso 1 1 calc R . . . .
C9S C 0.2983(4) 0.8239(5) -0.3004(5) 0.0735(16) Uani 1 1 d . . . . .
H9SA H 0.3507 0.8301 -0.3371 0.088 Uiso 1 1 calc R . . . .
H9SB H 0.3146 0.8861 -0.2412 0.088 Uiso 1 1 calc R . . . .
C11S C 0.1209(4) 0.7288(4) -0.3378(5) 0.0714(15) Uani 1 1 d . . . . .
H11A H 0.0675 0.7570 -0.3074 0.086 Uiso 1 1 calc R . . . .
H11B H 0.0833 0.6674 -0.3971 0.086 Uiso 1 1 calc R . . . .
C2S C 1.2440(5) 0.4540(5) 0.8940(5) 0.0793(18) Uani 1 1 d . . . . .
H2SA H 1.2000 0.3908 0.8854 0.095 Uiso 1 1 calc R . . . .
H2SB H 1.3201 0.4595 0.9215 0.095 Uiso 1 1 calc R . . . .
O4S O 1.2246(13) 0.983(2) 1.0225(19) 0.127(8) Uani 0.42(2) 1 d D U P B 1
C1S C 1.2261(4) 0.4636(5) 0.7997(4) 0.0760(16) Uani 1 1 d . . . . .
H1SA H 1.2901 0.5074 0.7997 0.091 Uiso 1 1 calc R . . . .
H1SB H 1.2110 0.3989 0.7440 0.091 Uiso 1 1 calc R . . . .
C4S C 1.1325(6) 0.5579(5) 0.8886(4) 0.0848(19) Uani 1 1 d . . . . .
H4SA H 1.0594 0.5381 0.8933 0.102 Uiso 1 1 calc R . . . .
H4SB H 1.1504 0.6287 0.9052 0.102 Uiso 1 1 calc R . . . .
C10S C 0.1885(4) 0.8009(5) -0.3625(6) 0.087(2) Uani 1 1 d . . . . .
H10A H 0.1855 0.7715 -0.4327 0.105 Uiso 1 1 calc R . . . .
H10B H 0.1631 0.8608 -0.3479 0.105 Uiso 1 1 calc R . . . .
C3S C 1.2100(6) 0.5371(6) 0.9565(5) 0.104(3) Uani 1 1 d . . . . .
H3SA H 1.2720 0.5948 0.9956 0.125 Uiso 1 1 calc R . . . .
H3SB H 1.1761 0.5197 1.0017 0.125 Uiso 1 1 calc R . . . .
C14S C 1.3794(19) 0.979(3) 1.097(2) 0.115(10) Uani 0.42(2) 1 d D U P B 1
H14C H 1.4286 1.0441 1.1415 0.138 Uiso 0.42(2) 1 calc R . P B 1
H14D H 1.4228 0.9313 1.0819 0.138 Uiso 0.42(2) 1 calc R . P B 1
C13S C 1.3271(17) 0.982(3) 1.0058(18) 0.104(8) Uani 0.42(2) 1 d D U P B 1
H13A H 1.3606 1.0426 1.0011 0.125 Uiso 0.42(2) 1 calc R U P B 1
H13B H 1.3244 0.9240 0.9471 0.125 Uiso 0.42(2) 1 calc R U P B 1
C15S C 1.3032(14) 0.9513(14) 1.1481(11) 0.071(5) Uani 0.42(2) 1 d D U P B 1
H15A H 1.2992 0.8847 1.1439 0.085 Uiso 0.42(2) 1 calc R U P B 1
H15B H 1.3215 0.9988 1.2175 0.085 Uiso 0.42(2) 1 calc R U P B 1
C6S C -0.1389(8) 0.7395(12) -0.1679(11) 0.093(4) Uani 0.634(13) 1 d D . P A 1
H6SA H -0.1247 0.7106 -0.2323 0.111 Uiso 0.634(13) 1 calc R . P A 1
H6SB H -0.1456 0.8065 -0.1551 0.111 Uiso 0.634(13) 1 calc R . P A 1
C7S C -0.2367(9) 0.6805(17) -0.1690(15) 0.131(8) Uani 0.634(13) 1 d D . P A 1
H7SA H -0.2723 0.6271 -0.2351 0.157 Uiso 0.634(13) 1 calc R . P A 1
H7SB H -0.2865 0.7209 -0.1490 0.157 Uiso 0.634(13) 1 calc R . P A 1
C16S C 1.2044(15) 0.956(3) 1.089(2) 0.118(10) Uani 0.42(2) 1 d D U P B 1
H16A H 1.1522 0.8911 1.0572 0.141 Uiso 0.42(2) 1 calc R U P B 1
H16B H 1.1727 1.0034 1.1317 0.141 Uiso 0.42(2) 1 calc R U P B 1
C8S C -0.2032(9) 0.6406(14) -0.0978(12) 0.127(8) Uani 0.634(13) 1 d D . P A 1
H8SA H -0.2529 0.6433 -0.0571 0.153 Uiso 0.634(13) 1 calc R . P A 1
H8SB H -0.2013 0.5718 -0.1321 0.153 Uiso 0.634(13) 1 calc R . P A 1
C5S C -0.0546(8) 0.7433(11) -0.0941(10) 0.118(6) Uani 0.634(13) 1 d D . P A 1
H5SA H -0.0141 0.8120 -0.0505 0.142 Uiso 0.634(13) 1 calc R . P A 1
H5SB H -0.0052 0.7072 -0.1231 0.142 Uiso 0.634(13) 1 calc R . P A 1
O4T O 1.2378(10) 0.9281(9) 0.9817(8) 0.092(5) Uani 0.58(2) 1 d D U P B 2
C16T C 1.1994(12) 0.8825(16) 1.0352(15) 0.112(6) Uani 0.58(2) 1 d D U P B 2
H16C H 1.1728 0.8109 0.9954 0.135 Uiso 0.58(2) 1 calc R U P B 2
H16D H 1.1406 0.9079 1.0579 0.135 Uiso 0.58(2) 1 calc R U P B 2
C14T C 1.3844(13) 0.9684(12) 1.1181(12) 0.078(4) Uani 0.58(2) 1 d D U P B 2
H14E H 1.4382 0.9321 1.1007 0.093 Uiso 0.58(2) 1 calc R U P B 2
H14F H 1.4159 1.0247 1.1831 0.093 Uiso 0.58(2) 1 calc R U P B 2
C15T C 1.2862(13) 0.905(2) 1.1138(18) 0.144(9) Uani 0.58(2) 1 d D U P B 2
H15C H 1.3011 0.8429 1.1116 0.173 Uiso 0.58(2) 1 calc R U P B 2
H15D H 1.2667 0.9368 1.1750 0.173 Uiso 0.58(2) 1 calc R U P B 2
C13T C 1.3390(11) 0.9989(15) 1.0415(14) 0.099(6) Uani 0.58(2) 1 d D U P B 2
H13C H 1.3282 1.0651 1.0721 0.119 Uiso 0.58(2) 1 calc R U P B 2
H13D H 1.3881 1.0005 1.0008 0.119 Uiso 0.58(2) 1 calc R U P B 2
O2T O -0.109(2) 0.6707(17) -0.0407(14) 0.095(7) Uani 0.366(13) 1 d D U P A 2
C6T C -0.1911(19) 0.6536(14) -0.1951(11) 0.079(6) Uani 0.366(13) 1 d D U P A 2
H6TA H -0.2627 0.6170 -0.2418 0.095 Uiso 0.366(13) 1 calc R U P A 2
H6TB H -0.1403 0.6615 -0.2327 0.095 Uiso 0.366(13) 1 calc R U P A 2
C7T C -0.195(3) 0.7517(16) -0.1241(11) 0.106(9) Uani 0.366(13) 1 d D U P A 2
H7TA H -0.1425 0.8058 -0.1247 0.127 Uiso 0.366(13) 1 calc R U P A 2
H7TB H -0.2670 0.7620 -0.1368 0.127 Uiso 0.366(13) 1 calc R U P A 2
C8T C -0.164(3) 0.7407(19) -0.0328(12) 0.131(11) Uani 0.366(13) 1 d D U P A 2
H8TA H -0.1193 0.8042 0.0200 0.157 Uiso 0.366(13) 1 calc R U P A 2
H8TB H -0.2294 0.7227 -0.0143 0.157 Uiso 0.366(13) 1 calc R U P A 2
C5T C -0.156(2) 0.5998(15) -0.1376(12) 0.112(9) Uani 0.366(13) 1 d D U P A 2
H5TA H -0.2180 0.5512 -0.1410 0.135 Uiso 0.366(13) 1 calc R U P A 2
H5TB H -0.1040 0.5652 -0.1630 0.135 Uiso 0.366(13) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
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
C1 O1 C29 115.3(3) . . ?
C13 O2 C32 114.9(3) . . ?
C27 O4 C38 115.4(3) . . ?
C20 O3 C35 115.2(3) . . ?
C12S O3S C9S 106.0(4) . . ?
O1 C1 C2 117.5(3) . . ?
O1 C1 C6 120.5(3) . . ?
C2 C1 C6 121.8(3) . . ?
C1S O1S C4S 108.1(4) . . ?
C1 C2 C28 121.7(3) . . ?
C3 C2 C1 118.2(3) . . ?
C3 C2 C28 120.1(3) . . ?
O2 C13 C8 120.3(3) . . ?
O2 C13 C12 117.5(3) . . ?
C8 C13 C12 122.1(4) . . ?
C27 C22 C21 122.6(3) . . ?
C23 C22 C27 117.7(3) . . ?
C23 C22 C21 119.6(3) . . ?
O4 C27 C22 119.7(3) . . ?
C26 C27 O4 118.5(3) . . ?
C26 C27 C22 121.7(3) . . ?
C1 C6 C7 122.4(3) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C7 119.7(3) . . ?
C20 C19 C21 122.4(3) . . ?
C18 C19 C20 117.9(4) . . ?
C18 C19 C21 119.7(4) . . ?
C13 C8 C7 122.7(3) . . ?
C9 C8 C13 117.8(4) . . ?
C9 C8 C7 119.5(4) . . ?
C13 C12 C14 121.8(4) . . ?
C11 C12 C13 117.2(4) . . ?
C11 C12 C14 120.9(4) . . ?
C27 C26 C28 122.2(3) . . ?
C25 C26 C27 118.3(3) . . ?
C25 C26 C28 119.5(3) . . ?
C6 C7 C8 113.7(3) . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
C8 C7 H7A 108.8 . . ?
C8 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
C20 C15 C14 122.0(4) . . ?
C16 C15 C20 117.4(4) . . ?
C16 C15 C14 120.6(4) . . ?
C31 C30 C29 176.8(4) . . ?
O3 C20 C19 119.6(3) . . ?
O3 C20 C15 118.3(3) . . ?
C15 C20 C19 121.9(4) . . ?
C22 C21 C19 115.4(3) . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C19 C21 H21A 108.4 . . ?
C19 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.7(4) . . ?
C24 C23 H23 119.1 . . ?
C2 C28 C26 116.5(3) . . ?
C2 C28 H28A 108.2 . . ?
C2 C28 H28B 108.2 . . ?
C26 C28 H28A 108.2 . . ?
C26 C28 H28B 108.2 . . ?
H28A C28 H28B 107.3 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.1(4) . . ?
C25 C24 H24 120.4 . . ?
C6 C5 H5 119.3 . . ?
C6 C5 C4 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
O1 C29 C30 113.8(3) . . ?
O1 C29 H29A 108.8 . . ?
O1 C29 H29B 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
C30 C31 I1 177.1(4) . . ?
C26 C25 C24 121.3(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C34 C33 C32 176.4(5) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(4) . . ?
C10 C9 H9 119.4 . . ?
O2 C32 C33 113.7(3) . . ?
O2 C32 H32A 108.8 . . ?
O2 C32 H32B 108.8 . . ?
C33 C32 H32A 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.3(4) . . ?
C17 C18 H18 119.3 . . ?
C12 C14 C15 116.7(3) . . ?
C12 C14 H14A 108.1 . . ?
C12 C14 H14B 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C15 C14 H14B 108.1 . . ?
H14A C14 H14B 107.3 . . ?
C33 C34 I2 177.5(4) . . ?
C15 C16 H16 119.0 . . ?
C17 C16 C15 122.0(4) . . ?
C17 C16 H16 119.0 . . ?
O4 C38 H38A 109.0 . . ?
O4 C38 H38B 109.0 . . ?
O4 C38 C39 113.0(3) . . ?
H38A C38 H38B 107.8 . . ?
C39 C38 H38A 109.0 . . ?
C39 C38 H38B 109.0 . . ?
C40 C39 C38 179.0(5) . . ?
C37 C36 C35 178.5(5) . . ?
O3 C35 C36 113.8(3) . . ?
O3 C35 H35A 108.8 . . ?
O3 C35 H35B 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C36 C37 I3 178.6(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C12 C11 H11 119.3 . . ?
C10 C11 C12 121.4(4) . . ?
C10 C11 H11 119.3 . . ?
C39 C40 I4 175.7(4) . . ?
C5 C4 C3 119.2(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C8S O2S C5S 109.3(10) . . ?
O3S C12S H12A 110.0 . . ?
O3S C12S H12B 110.0 . . ?
O3S C12S C11S 108.3(4) . . ?
H12A C12S H12B 108.4 . . ?
C11S C12S H12A 110.0 . . ?
C11S C12S H12B 110.0 . . ?
O3S C9S H9SA 110.5 . . ?
O3S C9S H9SB 110.5 . . ?
O3S C9S C10S 106.1(4) . . ?
H9SA C9S H9SB 108.7 . . ?
C10S C9S H9SA 110.5 . . ?
C10S C9S H9SB 110.5 . . ?
C12S C11S H11A 111.0 . . ?
C12S C11S H11B 111.0 . . ?
C12S C11S C10S 104.0(4) . . ?
H11A C11S H11B 109.0 . . ?
C10S C11S H11A 111.0 . . ?
C10S C11S H11B 111.0 . . ?
H2SA C2S H2SB 109.2 . . ?
C1S C2S H2SA 111.3 . . ?
C1S C2S H2SB 111.3 . . ?
C3S C2S H2SA 111.3 . . ?
C3S C2S H2SB 111.3 . . ?
C3S C2S C1S 102.5(5) . . ?
C16S O4S C13S 117.3(16) . . ?
O1S C1S C2S 106.6(5) . . ?
O1S C1S H1SA 110.4 . . ?
O1S C1S H1SB 110.4 . . ?
C2S C1S H1SA 110.4 . . ?
C2S C1S H1SB 110.4 . . ?
H1SA C1S H1SB 108.6 . . ?
O1S C4S H4SA 110.3 . . ?
O1S C4S H4SB 110.3 . . ?
O1S C4S C3S 107.2(5) . . ?
H4SA C4S H4SB 108.5 . . ?
C3S C4S H4SA 110.3 . . ?
C3S C4S H4SB 110.3 . . ?
C9S C10S C11S 105.6(5) . . ?
C9S C10S H10A 110.6 . . ?
C9S C10S H10B 110.6 . . ?
C11S C10S H10A 110.6 . . ?
C11S C10S H10B 110.6 . . ?
H10A C10S H10B 108.8 . . ?
C2S C3S C4S 105.7(5) . . ?
C2S C3S H3SA 110.6 . . ?
C2S C3S H3SB 110.6 . . ?
C4S C3S H3SA 110.6 . . ?
C4S C3S H3SB 110.6 . . ?
H3SA C3S H3SB 108.7 . . ?
H14C C14S H14D 107.7 . . ?
C13S C14S H14C 108.8 . . ?
C13S C14S H14D 108.8 . . ?
C13S C14S C15S 113.8(19) . . ?
C15S C14S H14C 108.8 . . ?
C15S C14S H14D 108.8 . . ?
O4S C13S C14S 97.0(18) . . ?
O4S C13S H13A 112.4 . . ?
O4S C13S H13B 112.4 . . ?
C14S C13S H13A 112.4 . . ?
C14S C13S H13B 112.4 . . ?
H13A C13S H13B 109.9 . . ?
C14S C15S H15A 112.0 . . ?
C14S C15S H15B 112.0 . . ?
H15A C15S H15B 109.7 . . ?
C16S C15S C14S 98.8(16) . . ?
C16S C15S H15A 112.0 . . ?
C16S C15S H15B 112.0 . . ?
H6SA C6S H6SB 108.3 . . ?
C7S C6S H6SA 109.9 . . ?
C7S C6S H6SB 109.9 . . ?
C5S C6S H6SA 109.9 . . ?
C5S C6S H6SB 109.9 . . ?
C5S C6S C7S 108.8(9) . . ?
C6S C7S H7SA 110.8 . . ?
C6S C7S H7SB 110.8 . . ?
C6S C7S C8S 104.8(9) . . ?
H7SA C7S H7SB 108.9 . . ?
C8S C7S H7SA 110.8 . . ?
C8S C7S H7SB 110.8 . . ?
O4S C16S C15S 110.2(15) . . ?
O4S C16S H16A 109.6 . . ?
O4S C16S H16B 109.6 . . ?
C15S C16S H16A 109.6 . . ?
C15S C16S H16B 109.6 . . ?
H16A C16S H16B 108.1 . . ?
O2S C8S C7S 105.5(11) . . ?
O2S C8S H8SA 110.6 . . ?
O2S C8S H8SB 110.6 . . ?
C7S C8S H8SA 110.6 . . ?
C7S C8S H8SB 110.6 . . ?
H8SA C8S H8SB 108.8 . . ?
O2S C5S H5SA 110.5 . . ?
O2S C5S H5SB 110.5 . . ?
C6S C5S O2S 106.1(9) . . ?
C6S C5S H5SA 110.5 . . ?
C6S C5S H5SB 110.5 . . ?
H5SA C5S H5SB 108.7 . . ?
C16T O4T C13T 109.1(10) . . ?
O4T C16T H16C 110.8 . . ?
O4T C16T H16D 110.8 . . ?
O4T C16T C15T 104.7(12) . . ?
H16C C16T H16D 108.9 . . ?
C15T C16T H16C 110.8 . . ?
C15T C16T H16D 110.8 . . ?
H14E C14T H14F 109.7 . . ?
C15T C14T H14E 112.0 . . ?
C15T C14T H14F 112.0 . . ?
C15T C14T C13T 98.6(12) . . ?
C13T C14T H14E 112.0 . . ?
C13T C14T H14F 112.0 . . ?
C16T C15T C14T 115.4(14) . . ?
C16T C15T H15C 108.4 . . ?
C16T C15T H15D 108.4 . . ?
C14T C15T H15C 108.4 . . ?
C14T C15T H15D 108.4 . . ?
H15C C15T H15D 107.5 . . ?
O4T C13T C14T 107.3(12) . . ?
O4T C13T H13C 110.3 . . ?
O4T C13T H13D 110.3 . . ?
C14T C13T H13C 110.3 . . ?
C14T C13T H13D 110.3 . . ?
H13C C13T H13D 108.5 . . ?
C8T O2T C5T 103.4(18) . . ?
H6TA C6T H6TB 108.5 . . ?
C7T C6T H6TA 110.2 . . ?
C7T C6T H6TB 110.2 . . ?
C5T C6T H6TA 110.2 . . ?
C5T C6T H6TB 110.2 . . ?
C5T C6T C7T 107.5(15) . . ?
C6T C7T H7TA 111.9 . . ?
C6T C7T H7TB 111.9 . . ?
H7TA C7T H7TB 109.6 . . ?
C8T C7T C6T 99.2(15) . . ?
C8T C7T H7TA 111.9 . . ?
C8T C7T H7TB 111.9 . . ?
O2T C8T C7T 112.5(18) . . ?
O2T C8T H8TA 109.1 . . ?
O2T C8T H8TB 109.1 . . ?
C7T C8T H8TA 109.1 . . ?
C7T C8T H8TB 109.1 . . ?
H8TA C8T H8TB 107.8 . . ?
O2T C5T C6T 106.0(17) . . ?
O2T C5T H5TA 110.5 . . ?
O2T C5T H5TB 110.5 . . ?
C6T C5T H5TA 110.5 . . ?
C6T C5T H5TB 110.5 . . ?
H5TA C5T H5TB 108.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C31 2.010(4) . ?
I3 C37 2.017(4) . ?
I2 C34 2.002(4) . ?
I4 C40 1.994(5) . ?
O1 C1 1.389(4) . ?
O1 C29 1.433(5) . ?
O2 C13 1.387(4) . ?
O2 C32 1.437(5) . ?
O4 C27 1.392(4) . ?
O4 C38 1.435(5) . ?
O3 C20 1.390(5) . ?
O3 C35 1.430(5) . ?
O3S C12S 1.417(6) . ?
O3S C9S 1.423(6) . ?
C1 C2 1.392(5) . ?
C1 C6 1.407(5) . ?
O1S C1S 1.399(7) . ?
O1S C4S 1.427(7) . ?
C2 C28 1.516(5) . ?
C2 C3 1.388(5) . ?
C13 C8 1.390(5) . ?
C13 C12 1.402(5) . ?
C22 C27 1.409(5) . ?
C22 C21 1.511(5) . ?
C22 C23 1.380(5) . ?
C27 C26 1.387(5) . ?
C6 C7 1.517(5) . ?
C6 C5 1.385(5) . ?
C19 C20 1.402(5) . ?
C19 C21 1.520(5) . ?
C19 C18 1.387(6) . ?
C8 C7 1.517(5) . ?
C8 C9 1.387(6) . ?
C12 C14 1.504(6) . ?
C12 C11 1.396(6) . ?
C26 C28 1.517(5) . ?
C26 C25 1.386(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C15 C20 1.398(5) . ?
C15 C14 1.517(6) . ?
C15 C16 1.398(6) . ?
C30 C29 1.468(5) . ?
C30 C31 1.185(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 H23 0.9500 . ?
C23 C24 1.384(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C24 H24 0.9500 . ?
C24 C25 1.387(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.390(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C25 H25 0.9500 . ?
C33 C32 1.467(6) . ?
C33 C34 1.187(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C18 H18 0.9500 . ?
C18 C17 1.393(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C17 1.368(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.473(6) . ?
C39 C40 1.189(6) . ?
C36 C35 1.472(6) . ?
C36 C37 1.181(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C17 H17 0.9500 . ?
C10 H10 0.9500 . ?
C10 C11 1.367(7) . ?
C11 H11 0.9500 . ?
C4 H4 0.9500 . ?
O2S C8S 1.379(15) . ?
O2S C5S 1.420(16) . ?
C12S H12A 0.9900 . ?
C12S H12B 0.9900 . ?
C12S C11S 1.472(7) . ?
C9S H9SA 0.9900 . ?
C9S H9SB 0.9900 . ?
C9S C10S 1.478(7) . ?
C11S H11A 0.9900 . ?
C11S H11B 0.9900 . ?
C11S C10S 1.514(7) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C1S 1.491(8) . ?
C2S C3S 1.474(9) . ?
O4S C13S 1.430(17) . ?
O4S C16S 1.295(15) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C3S 1.481(8) . ?
C10S H10A 0.9900 . ?
C10S H10B 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C14S H14C 0.9900 . ?
C14S H14D 0.9900 . ?
C14S C13S 1.459(16) . ?
C14S C15S 1.499(17) . ?
C13S H13A 0.9900 . ?
C13S H13B 0.9900 . ?
C15S H15A 0.9900 . ?
C15S H15B 0.9900 . ?
C15S C16S 1.471(15) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C6S C7S 1.445(13) . ?
C6S C5S 1.405(12) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C7S C8S 1.477(12) . ?
C16S H16A 0.9900 . ?
C16S H16B 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
O4T C16T 1.381(12) . ?
O4T C13T 1.449(14) . ?
C16T H16C 0.9900 . ?
C16T H16D 0.9900 . ?
C16T C15T 1.384(14) . ?
C14T H14E 0.9900 . ?
C14T H14F 0.9900 . ?
C14T C15T 1.463(15) . ?
C14T C13T 1.486(13) . ?
C15T H15C 0.9900 . ?
C15T H15D 0.9900 . ?
C13T H13C 0.9900 . ?
C13T H13D 0.9900 . ?
O2T C8T 1.375(18) . ?
O2T C5T 1.404(18) . ?
C6T H6TA 0.9900 . ?
C6T H6TB 0.9900 . ?
C6T C7T 1.499(17) . ?
C6T C5T 1.483(17) . ?
C7T H7TA 0.9900 . ?
C7T H7TB 0.9900 . ?
C7T C8T 1.466(17) . ?
C8T H8TA 0.9900 . ?
C8T H8TB 0.9900 . ?
C5T H5TA 0.9900 . ?
C5T H5TB 0.9900 . ?
