#------------------------------------------------------------------------------
#$Date: 2025-08-20 11:41:31 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301828 $
#$URL: svn://www.crystallography.net/cod/cif/4/03/36/4033654.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_4033654
loop_
_publ_author_name
'Van Raden, Jeff M.'
'Leonhardt, Erik J.'
'Zakharov, Lev N.'
'Pérez-Guardiola, A'
'Pérez-Jiménez, A J'
'Marshall, Checkers R.'
'Brozek, Carl K.'
'Sancho-García, J C'
'Jasti, Ramesh'
_publ_section_title
;
 Precision Nanotube Mimics via Self-Assembly of Programmed Carbon
 Nanohoops.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02340
_journal_year                    2019
_chemical_formula_sum            'C84 H80 F8 O6'
_chemical_formula_weight         1337.48
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 94.711(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4645(7)
_cell_length_b                   19.5258(12)
_cell_length_c                   26.8045(16)
_cell_measurement_reflns_used    3415
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      49.24
_cell_measurement_theta_min      2.80
_cell_volume                     7023.2(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0655
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26273
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        49.848
_diffrn_reflns_theta_max         49.848
_diffrn_reflns_theta_min         2.803
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.7498
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_description       cut-block
_exptl_crystal_F_000             2816
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.559
_refine_diff_density_min         -0.506
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     833
_refine_ls_number_reflns         7163
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0769
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1303P)²+14.1427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2453
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4936
_reflns_number_total             7163
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b02340_si_002.cif
_cod_data_source_block           cu_jasti84_0m_a
_cod_database_code               4033654
_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   0.914
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
F1 F 0.0868(2) 0.10546(15) 0.71948(11) 0.0441(9) Uani 1 1 d . .
F2 F 0.1173(2) 0.20965(15) 0.66279(11) 0.0444(9) Uani 1 1 d . .
F3 F -0.24940(19) 0.17250(14) 0.72635(10) 0.0360(8) Uani 1 1 d . .
F4 F -0.2187(2) 0.27847(15) 0.66857(11) 0.0390(8) Uani 1 1 d . .
C1 C -0.0839(4) 0.1325(3) 0.72434(18) 0.0263(13) Uani 1 1 d . .
C2 C 0.0091(4) 0.1485(3) 0.7093(2) 0.0311(14) Uani 1 1 d . .
C3 C 0.0249(4) 0.2033(3) 0.6792(2) 0.0327(14) Uani 1 1 d . .
C4 C -0.0499(4) 0.2479(3) 0.66155(19) 0.0292(13) Uani 1 1 d . .
C5 C -0.1399(4) 0.2362(3) 0.68106(19) 0.0300(13) Uani 1 1 d . .
C6 C -0.1569(4) 0.1813(3) 0.71113(19) 0.0306(14) Uani 1 1 d . .
C7 C -0.0372(4) 0.2932(3) 0.6177(2) 0.0311(14) Uani 1 1 d . .
C8 C 0.0500(4) 0.3290(3) 0.6112(2) 0.0343(14) Uani 1 1 d . .
H8A H 0.0968 0.3365 0.6392 0.041 Uiso 1 1 calc R U
C9 C 0.0700(4) 0.3538(3) 0.5650(2) 0.0352(14) Uani 1 1 d . .
H9A H 0.1298 0.3786 0.5617 0.042 Uiso 1 1 calc R U
C10 C 0.0032(4) 0.3430(3) 0.5231(2) 0.0313(13) Uani 1 1 d . .
C11 C -0.0887(4) 0.3140(3) 0.5311(2) 0.0349(14) Uani 1 1 d . .
H11A H -0.1386 0.3109 0.5040 0.042 Uiso 1 1 calc R U
C12 C -0.1089(4) 0.2900(3) 0.5771(2) 0.0342(14) Uani 1 1 d . .
H12A H -0.1725 0.2709 0.5814 0.041 Uiso 1 1 calc R U
C13 C 0.0319(4) 0.3484(3) 0.4706(2) 0.0334(14) Uani 1 1 d . .
C14 C 0.1262(4) 0.3266(3) 0.4597(2) 0.0395(15) Uani 1 1 d . .
H14A H 0.1778 0.3235 0.4860 0.047 Uiso 1 1 calc R U
C15 C 0.1464(4) 0.3095(3) 0.4120(2) 0.0348(14) Uani 1 1 d . .
H15A H 0.2119 0.2956 0.4057 0.042 Uiso 1 1 calc R U
C16 C 0.0724(4) 0.3123(3) 0.37229(19) 0.0295(13) Uani 1 1 d . .
C17 C -0.0185(4) 0.3427(3) 0.3821(2) 0.0331(14) Uani 1 1 d . .
H17A H -0.0675 0.3512 0.3552 0.040 Uiso 1 1 calc R U
C18 C -0.0377(4) 0.3604(3) 0.4302(2) 0.0342(14) Uani 1 1 d . .
H18A H -0.0995 0.3812 0.4359 0.041 Uiso 1 1 calc R U
C19 C 0.0834(4) 0.2705(2) 0.32696(19) 0.0284(13) Uani 1 1 d . .
C20 C 0.1764(4) 0.2530(3) 0.31091(19) 0.0306(13) Uani 1 1 d . .
H20A H 0.2326 0.2809 0.3203 0.037 Uiso 1 1 calc R U
C21 C 0.1877(4) 0.1958(3) 0.28162(19) 0.0314(14) Uani 1 1 d . .
H21A H 0.2520 0.1844 0.2719 0.038 Uiso 1 1 calc R U
C22 C 0.1068(4) 0.1546(3) 0.26613(18) 0.0271(13) Uani 1 1 d . .
C23 C 0.0120(4) 0.1777(3) 0.27543(18) 0.0299(13) Uani 1 1 d . .
H23A H -0.0453 0.1542 0.2612 0.036 Uiso 1 1 calc R U
C24 C 0.0009(4) 0.2346(3) 0.30525(19) 0.0310(13) Uani 1 1 d . .
H24A H -0.0642 0.2496 0.3111 0.037 Uiso 1 1 calc R U
C25 C 0.1178(3) 0.0811(3) 0.25186(18) 0.0286(13) Uani 1 1 d . .
C26 C 0.1937(4) 0.0430(3) 0.27698(19) 0.0317(14) Uani 1 1 d . .
H26A H 0.2502 0.0659 0.2926 0.038 Uiso 1 1 calc R U
C27 C 0.1881(4) -0.0281(3) 0.27955(19) 0.0315(14) Uani 1 1 d . .
H27A H 0.2409 -0.0533 0.2966 0.038 Uiso 1 1 calc R U
C28 C 0.1056(3) -0.0624(3) 0.25726(18) 0.0285(13) Uani 1 1 d . .
C29 C 0.0369(4) -0.0253(3) 0.22663(19) 0.0335(14) Uani 1 1 d . .
H29A H -0.0153 -0.0486 0.2076 0.040 Uiso 1 1 calc R U
C30 C 0.0434(4) 0.0450(3) 0.22349(19) 0.0336(14) Uani 1 1 d . .
H30A H -0.0034 0.0693 0.2017 0.040 Uiso 1 1 calc R U
F1' F 0.77340(19) 0.32086(15) -0.22812(11) 0.0371(8) Uani 1 1 d . .
F2' F 0.7552(2) 0.21565(15) -0.16811(11) 0.0394(8) Uani 1 1 d . .
F3' F 0.4281(2) 0.36551(16) -0.22572(12) 0.0455(9) Uani 1 1 d . .
F4' F 0.4107(2) 0.26229(16) -0.16685(12) 0.0458(9) Uani 1 1 d . .
C1' C 0.6027(4) 0.3505(3) -0.22870(18) 0.0283(13) Uani 1 1 d . .
C2' C 0.6813(4) 0.3067(3) -0.2138(2) 0.0304(14) Uani 1 1 d . .
C3' C 0.6719(4) 0.2518(3) -0.1823(2) 0.0311(14) Uani 1 1 d . .
C4' C 0.5828(4) 0.2353(3) -0.16326(19) 0.0297(13) Uani 1 1 d . .
C5' C 0.5019(4) 0.2731(3) -0.1827(2) 0.0353(14) Uani 1 1 d . .
C6' C 0.5115(4) 0.3280(3) -0.2136(2) 0.0329(14) Uani 1 1 d . .
C7' C 0.5755(4) 0.1930(3) -0.1172(2) 0.0309(13) Uani 1 1 d . .
C8' C 0.6472(4) 0.2035(3) -0.0772(2) 0.0391(15) Uani 1 1 d . .
H8'A H 0.7093 0.2239 -0.0829 0.047 Uiso 1 1 calc R U
C9' C 0.6280(4) 0.1842(3) -0.0294(2) 0.0389(15) Uani 1 1 d . .
H9'A H 0.6777 0.1918 -0.0027 0.047 Uiso 1 1 calc R U
C10' C 0.5387(4) 0.1540(3) -0.0191(2) 0.0324(14) Uani 1 1 d . .
C11' C 0.4732(4) 0.1355(3) -0.0599(2) 0.0353(14) Uani 1 1 d . .
H11B H 0.4155 0.1092 -0.0547 0.042 Uiso 1 1 calc R U
C12' C 0.4915(4) 0.1551(3) -0.1083(2) 0.0344(14) Uani 1 1 d . .
H12B H 0.4459 0.1422 -0.1356 0.041 Uiso 1 1 calc R U
C13' C 0.5095(4) 0.1555(3) 0.0327(2) 0.0318(14) Uani 1 1 d . .
C14' C 0.5774(4) 0.1490(3) 0.0743(2) 0.0364(14) Uani 1 1 d . .
H14B H 0.6403 0.1283 0.0707 0.044 Uiso 1 1 calc R U
C15' C 0.5547(4) 0.1723(3) 0.1212(2) 0.0350(14) Uani 1 1 d . .
H15B H 0.6027 0.1673 0.1490 0.042 Uiso 1 1 calc R U
C16' C 0.4639(4) 0.2026(3) 0.1282(2) 0.0321(14) Uani 1 1 d . .
C17' C 0.3912(4) 0.2005(3) 0.0876(2) 0.0374(14) Uani 1 1 d . .
H17B H 0.3252 0.2152 0.0922 0.045 Uiso 1 1 calc R U
C18' C 0.4137(4) 0.1776(3) 0.0414(2) 0.0359(14) Uani 1 1 d . .
H18B H 0.3628 0.1768 0.0147 0.043 Uiso 1 1 calc R U
C19' C 0.4476(4) 0.2477(3) 0.17122(19) 0.0310(13) Uani 1 1 d . .
C20' C 0.5262(4) 0.2894(3) 0.1896(2) 0.0335(14) Uani 1 1 d . .
H20B H 0.5921 0.2789 0.1819 0.040 Uiso 1 1 calc R U
C21' C 0.5096(4) 0.3456(3) 0.2188(2) 0.0340(14) Uani 1 1 d . .
H21B H 0.5644 0.3732 0.2309 0.041 Uiso 1 1 calc R U
C22' C 0.4139(4) 0.3629(3) 0.23092(18) 0.0293(13) Uani 1 1 d . .
C23' C 0.3380(4) 0.3168(3) 0.21708(19) 0.0332(14) Uani 1 1 d . .
H23B H 0.2732 0.3243 0.2277 0.040 Uiso 1 1 calc R U
C24' C 0.3554(4) 0.2602(3) 0.1881(2) 0.0323(14) Uani 1 1 d . .
H24B H 0.3024 0.2290 0.1797 0.039 Uiso 1 1 calc R U
C25' C 0.3933(4) 0.4343(3) 0.24609(19) 0.0306(14) Uani 1 1 d . .
C26' C 0.4637(4) 0.4734(3) 0.27565(19) 0.0343(14) Uani 1 1 d . .
H26B H 0.5148 0.4509 0.2960 0.041 Uiso 1 1 calc R U
C27' C 0.4593(4) 0.5435(3) 0.27544(19) 0.0332(14) Uani 1 1 d . .
H27B H 0.5074 0.5691 0.2956 0.040 Uiso 1 1 calc R U
C28' C 0.3848(4) 0.5776(3) 0.24596(19) 0.0288(13) Uani 1 1 d . .
C29' C 0.3076(4) 0.5397(3) 0.22251(19) 0.0332(14) Uani 1 1 d . .
H29B H 0.2518 0.5623 0.2059 0.040 Uiso 1 1 calc R U
C30' C 0.3119(4) 0.4690(3) 0.2233(2) 0.0333(14) Uani 1 1 d . .
H30B H 0.2576 0.4435 0.2079 0.040 Uiso 1 1 calc R U
O1S O 0.2856(3) 1.0177(2) 0.93021(16) 0.0648(13) Uani 1 1 d . .
C1S C 0.2929(4) 1.0162(4) 0.8776(2) 0.0552(18) Uani 1 1 d . .
H1SA H 0.3576 0.9963 0.8700 0.066 Uiso 1 1 calc R U
H1SB H 0.2880 1.0632 0.8637 0.066 Uiso 1 1 calc R U
C2S C 0.2097(4) 0.9735(3) 0.8556(2) 0.0527(17) Uani 1 1 d . .
H2SA H 0.2295 0.9248 0.8539 0.063 Uiso 1 1 calc R U
H2SB H 0.1863 0.9895 0.8216 0.063 Uiso 1 1 calc R U
C3S C 0.1303(4) 0.9837(3) 0.8921(2) 0.0466(16) Uani 1 1 d . .
H3SA H 0.0909 1.0257 0.8843 0.056 Uiso 1 1 calc R U
H3SB H 0.0848 0.9439 0.8922 0.056 Uiso 1 1 calc R U
C4S C 0.1928(4) 0.9902(3) 0.9408(2) 0.0455(16) Uani 1 1 d . .
H4SA H 0.1599 1.0208 0.9638 0.055 Uiso 1 1 calc R U
H4SB H 0.2022 0.9447 0.9569 0.055 Uiso 1 1 calc R U
O2S O 0.8817(7) 0.4314(6) 0.8673(4) 0.169(4) Uani 1 1 d . .
C5S C 0.8725(9) 0.3760(7) 0.8978(5) 0.126(4) Uani 1 1 d . .
H5SA H 0.8551 0.3346 0.8776 0.151 Uiso 1 1 calc R U
H5SB H 0.8196 0.3841 0.9207 0.151 Uiso 1 1 calc R U
C6S C 0.9710(9) 0.3669(7) 0.9269(4) 0.130(4) Uani 1 1 d . .
H6SA H 0.9675 0.3819 0.9620 0.157 Uiso 1 1 calc R U
H6SB H 0.9919 0.3183 0.9268 0.157 Uiso 1 1 calc R U
C7S C 1.0408(9) 0.4095(7) 0.9019(5) 0.139(4) Uani 1 1 d . .
H7SA H 1.0816 0.3812 0.8808 0.167 Uiso 1 1 calc R U
H7SB H 1.0856 0.4345 0.9267 0.167 Uiso 1 1 calc R U
C8S C 0.9770(10) 0.4579(6) 0.8707(4) 0.124(4) Uani 1 1 d . .
H8SA H 0.9781 0.5038 0.8865 0.149 Uiso 1 1 calc R U
H8SB H 1.0014 0.4622 0.8370 0.149 Uiso 1 1 calc R U
O3S O 0.7365(5) 0.1410(4) 0.6060(2) 0.128(2) Uani 1 1 d . .
C9S C 0.8084(8) 0.0959(5) 0.5884(4) 0.119(3) Uani 1 1 d . .
H9SA H 0.8766 0.1128 0.5982 0.143 Uiso 1 1 calc R U
H9SB H 0.8014 0.0496 0.6027 0.143 Uiso 1 1 calc R U
C10S C 0.7915(13) 0.0941(9) 0.5373(5) 0.195(7) Uani 1 1 d . .
H10A H 0.7900 0.0459 0.5257 0.234 Uiso 1 1 calc R U
H10B H 0.8461 0.1179 0.5219 0.234 Uiso 1 1 calc R U
C11S C 0.6996(16) 0.1261(9) 0.5224(5) 0.235(11) Uani 1 1 d . .
H11C H 0.6534 0.0933 0.5045 0.282 Uiso 1 1 calc R U
H11D H 0.7099 0.1654 0.5001 0.282 Uiso 1 1 calc R U
C12S C 0.6597(8) 0.1491(5) 0.5685(5) 0.121(4) Uani 1 1 d . .
H12C H 0.6391 0.1978 0.5657 0.145 Uiso 1 1 calc R U
H12D H 0.6012 0.1212 0.5757 0.145 Uiso 1 1 calc R U
O4S O 0.7878(3) 0.4884(3) 0.42900(16) 0.0748(15) Uani 1 1 d . .
C13S C 0.7965(5) 0.4917(4) 0.3767(2) 0.063(2) Uani 1 1 d . .
H13A H 0.7963 0.4450 0.3622 0.076 Uiso 1 1 calc R U
H13B H 0.8594 0.5148 0.3697 0.076 Uiso 1 1 calc R U
C14S C 0.7107(5) 0.5307(4) 0.3554(3) 0.070(2) Uani 1 1 d . .
H14C H 0.6909 0.5159 0.3206 0.084 Uiso 1 1 calc R U
H14D H 0.7253 0.5804 0.3554 0.084 Uiso 1 1 calc R U
C15S C 0.6304(4) 0.5144(3) 0.3895(2) 0.0451(16) Uani 1 1 d . .
H15C H 0.5933 0.4726 0.3785 0.054 Uiso 1 1 calc R U
H15D H 0.5831 0.5530 0.3912 0.054 Uiso 1 1 calc R U
C16S C 0.6897(4) 0.5035(3) 0.4393(2) 0.0485(16) Uani 1 1 d . .
H16A H 0.6882 0.5453 0.4601 0.058 Uiso 1 1 calc R U
H16B H 0.6613 0.4651 0.4576 0.058 Uiso 1 1 calc R U
O5S O 0.234(2) 0.4193(14) 0.0774(11) 0.479(15) Uiso 1 1 d D .
C17S C 0.323(2) 0.3964(19) 0.0569(14) 0.49(2) Uiso 1 1 d D .
H17C H 0.3667 0.3698 0.0812 0.584 Uiso 1 1 calc R U
H17D H 0.3604 0.4342 0.0427 0.584 Uiso 1 1 calc R U
C18S C 0.2681(18) 0.3508(15) 0.0161(10) 0.330(13) Uiso 1 1 d D .
H18C H 0.2499 0.3769 -0.0149 0.396 Uiso 1 1 calc R U
H18D H 0.3089 0.3106 0.0082 0.396 Uiso 1 1 calc R U
C19S C 0.1785(16) 0.3301(11) 0.0412(8) 0.271(9) Uiso 1 1 d D .
H19A H 0.1963 0.3042 0.0724 0.326 Uiso 1 1 calc R U
H19B H 0.1317 0.3028 0.0188 0.326 Uiso 1 1 calc R U
C20S C 0.1351(19) 0.4029(13) 0.0521(11) 0.349(14) Uiso 1 1 d D .
H20C H 0.1171 0.4306 0.0218 0.419 Uiso 1 1 calc R U
H20D H 0.0805 0.4023 0.0747 0.419 Uiso 1 1 calc R U
O6S O 0.3940(14) 0.0372(10) 0.3789(7) 0.328(8) Uiso 1 1 d D .
C21S C 0.3677(15) 0.0937(11) 0.4082(8) 0.270(9) Uiso 1 1 d D .
H21C H 0.3230 0.0803 0.4340 0.323 Uiso 1 1 calc R U
H21D H 0.3365 0.1310 0.3873 0.323 Uiso 1 1 calc R U
C22S C 0.4728(14) 0.1136(10) 0.4314(7) 0.249(8) Uiso 1 1 d D .
H22A H 0.4872 0.1624 0.4251 0.299 Uiso 1 1 calc R U
H22B H 0.4792 0.1052 0.4679 0.299 Uiso 1 1 calc R U
C23S C 0.5417(14) 0.0671(10) 0.4047(7) 0.253(9) Uiso 1 1 d D .
H23C H 0.5884 0.0452 0.4304 0.303 Uiso 1 1 calc R U
H23D H 0.5818 0.0961 0.3837 0.303 Uiso 1 1 calc R U
C24S C 0.4915(16) 0.0091(11) 0.3707(9) 0.295(11) Uiso 1 1 d D .
H24C H 0.5080 0.0114 0.3354 0.354 Uiso 1 1 calc R U
H24D H 0.5027 -0.0376 0.3844 0.354 Uiso 1 1 calc R U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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_3
C2 C1 C6 114.1(5) .
C2 C1 C28 120.6(4) 3_556
C6 C1 C28 123.9(4) 3_556
F1 C2 C3 116.8(4) .
F1 C2 C1 120.3(5) .
C3 C2 C1 122.5(5) .
F2 C3 C2 117.0(4) .
F2 C3 C4 119.4(5) .
C2 C3 C4 123.4(5) .
C5 C4 C3 113.8(5) .
C5 C4 C7 123.9(4) .
C3 C4 C7 121.0(5) .
F4 C5 C6 116.9(4) .
F4 C5 C4 119.9(5) .
C6 C5 C4 123.2(5) .
F3 C6 C5 118.6(4) .
F3 C6 C1 119.0(5) .
C5 C6 C1 122.3(5) .
C8 C7 C12 117.5(5) .
C8 C7 C4 123.4(5) .
C12 C7 C4 118.1(5) .
C9 C8 C7 121.3(5) .
C9 C8 H8A 119.3 .
C7 C8 H8A 119.3 .
C8 C9 C10 120.7(5) .
C8 C9 H9A 119.6 .
C10 C9 H9A 119.6 .
C11 C10 C9 117.2(5) .
C11 C10 C13 118.5(5) .
C9 C10 C13 123.3(5) .
C12 C11 C10 121.6(5) .
C12 C11 H11A 119.2 .
C10 C11 H11A 119.2 .
C11 C12 C7 120.8(5) .
C11 C12 H12A 119.6 .
C7 C12 H12A 119.6 .
C18 C13 C14 117.0(5) .
C18 C13 C10 122.4(5) .
C14 C13 C10 119.2(5) .
C15 C14 C13 121.6(5) .
C15 C14 H14A 119.2 .
C13 C14 H14A 119.2 .
C14 C15 C16 121.1(5) .
C14 C15 H15A 119.4 .
C16 C15 H15A 119.4 .
C15 C16 C17 116.9(5) .
C15 C16 C19 119.3(5) .
C17 C16 C19 122.3(5) .
C18 C17 C16 120.9(5) .
C18 C17 H17A 119.5 .
C16 C17 H17A 119.5 .
C17 C18 C13 121.3(5) .
C17 C18 H18A 119.4 .
C13 C18 H18A 119.4 .
C24 C19 C20 116.7(5) .
C24 C19 C16 119.2(4) .
C20 C19 C16 122.7(5) .
C21 C20 C19 121.1(5) .
C21 C20 H20A 119.5 .
C19 C20 H20A 119.5 .
C20 C21 C22 121.1(5) .
C20 C21 H21A 119.4 .
C22 C21 H21A 119.4 .
C21 C22 C23 117.8(5) .
C21 C22 C25 122.6(4) .
C23 C22 C25 117.8(4) .
C24 C23 C22 120.3(5) .
C24 C23 H23A 119.8 .
C22 C23 H23A 119.8 .
C23 C24 C19 121.6(5) .
C23 C24 H24A 119.2 .
C19 C24 H24A 119.2 .
C26 C25 C30 117.3(5) .
C26 C25 C22 118.3(5) .
C30 C25 C22 122.7(4) .
C25 C26 C27 121.1(5) .
C25 C26 H26A 119.5 .
C27 C26 H26A 119.5 .
C28 C27 C26 120.2(5) .
C28 C27 H27A 119.9 .
C26 C27 H27A 119.9 .
C27 C28 C29 118.3(5) .
C27 C28 C1 118.1(4) 3_556
C29 C28 C1 122.3(5) 3_556
C30 C29 C28 120.8(5) .
C30 C29 H29A 119.6 .
C28 C29 H29A 119.6 .
C29 C30 C25 121.0(5) .
C29 C30 H30A 119.5 .
C25 C30 H30A 119.5 .
C2' C1' C6' 112.9(5) .
C2' C1' C28' 124.4(4) 3_665
C6' C1' C28' 120.7(5) 3_665
F1' C2' C3' 117.7(4) .
F1' C2' C1' 118.9(5) .
C3' C2' C1' 123.3(5) .
F2' C3' C2' 117.6(4) .
F2' C3' C4' 120.0(5) .
C2' C3' C4' 122.3(5) .
C3' C4' C5' 114.7(5) .
C3' C4' C7' 123.5(5) .
C5' C4' C7' 120.2(5) .
F4' C5' C6' 116.6(5) .
F4' C5' C4' 120.5(5) .
C6' C5' C4' 122.5(5) .
F3' C6' C5' 116.8(5) .
F3' C6' C1' 119.4(5) .
C5' C6' C1' 123.5(5) .
C12' C7' C8' 117.9(5) .
C12' C7' C4' 123.1(5) .
C8' C7' C4' 117.7(5) .
C9' C8' C7' 120.1(5) .
C9' C8' H8'A 119.9 .
C7' C8' H8'A 119.9 .
C8' C9' C10' 122.2(5) .
C8' C9' H9'A 118.9 .
C10' C9' H9'A 118.9 .
C9' C10' C11' 117.1(5) .
C9' C10' C13' 118.8(5) .
C11' C10' C13' 122.9(5) .
C12' C11' C10' 120.6(5) .
C12' C11' H11B 119.7 .
C10' C11' H11B 119.7 .
C7' C12' C11' 121.0(5) .
C7' C12' H12B 119.5 .
C11' C12' H12B 119.5 .
C14' C13' C18' 116.7(5) .
C14' C13' C10' 123.0(5) .
C18' C13' C10' 119.0(5) .
C13' C14' C15' 121.0(5) .
C13' C14' H14B 119.5 .
C15' C14' H14B 119.5 .
C16' C15' C14' 121.5(5) .
C16' C15' H15B 119.2 .
C14' C15' H15B 119.2 .
C15' C16' C17' 116.8(5) .
C15' C16' C19' 123.3(5) .
C17' C16' C19' 118.8(5) .
C18' C17' C16' 121.1(5) .
C18' C17' H17B 119.5 .
C16' C17' H17B 119.5 .
C17' C18' C13' 121.8(5) .
C17' C18' H18B 119.1 .
C13' C18' H18B 119.1 .
C24' C19' C20' 117.3(5) .
C24' C19' C16' 123.8(5) .
C20' C19' C16' 117.7(5) .
C21' C20' C19' 120.9(5) .
C21' C20' H20B 119.6 .
C19' C20' H20B 119.6 .
C20' C21' C22' 121.4(5) .
C20' C21' H21B 119.3 .
C22' C21' H21B 119.3 .
C23' C22' C21' 117.0(5) .
C23' C22' C25' 122.1(5) .
C21' C22' C25' 119.2(5) .
C24' C23' C22' 120.9(5) .
C24' C23' H23B 119.6 .
C22' C23' H23B 119.6 .
C19' C24' C23' 121.7(5) .
C19' C24' H24B 119.2 .
C23' C24' H24B 119.2 .
C30' C25' C26' 117.0(5) .
C30' C25' C22' 119.8(5) .
C26' C25' C22' 122.0(5) .
C27' C26' C25' 120.8(5) .
C27' C26' H26B 119.6 .
C25' C26' H26B 119.6 .
C26' C27' C28' 120.6(5) .
C26' C27' H27B 119.7 .
C28' C27' H27B 119.7 .
C29' C28' C27' 118.7(5) .
C29' C28' C1' 117.5(5) 3_665
C27' C28' C1' 122.1(5) 3_665
C30' C29' C28' 119.9(5) .
C30' C29' H29B 120.1 .
C28' C29' H29B 120.1 .
C29' C30' C25' 121.7(5) .
C29' C30' H30B 119.2 .
C25' C30' H30B 119.2 .
C4S O1S C1S 109.1(4) .
O1S C1S C2S 107.2(5) .
O1S C1S H1SA 110.3 .
C2S C1S H1SA 110.3 .
O1S C1S H1SB 110.3 .
C2S C1S H1SB 110.3 .
H1SA C1S H1SB 108.5 .
C1S C2S C3S 102.6(5) .
C1S C2S H2SA 111.2 .
C3S C2S H2SA 111.2 .
C1S C2S H2SB 111.2 .
C3S C2S H2SB 111.2 .
H2SA C2S H2SB 109.2 .
C4S C3S C2S 101.4(5) .
C4S C3S H3SA 111.5 .
C2S C3S H3SA 111.5 .
C4S C3S H3SB 111.5 .
C2S C3S H3SB 111.5 .
H3SA C3S H3SB 109.3 .
O1S C4S C3S 107.4(5) .
O1S C4S H4SA 110.2 .
C3S C4S H4SA 110.2 .
O1S C4S H4SB 110.2 .
C3S C4S H4SB 110.2 .
H4SA C4S H4SB 108.5 .
C5S O2S C8S 112.7(10) .
O2S C5S C6S 106.6(10) .
O2S C5S H5SA 110.4 .
C6S C5S H5SA 110.4 .
O2S C5S H5SB 110.4 .
C6S C5S H5SB 110.4 .
H5SA C5S H5SB 108.6 .
C7S C6S C5S 105.7(10) .
C7S C6S H6SA 110.6 .
C5S C6S H6SA 110.6 .
C7S C6S H6SB 110.6 .
C5S C6S H6SB 110.6 .
H6SA C6S H6SB 108.7 .
C6S C7S C8S 104.9(10) .
C6S C7S H7SA 110.8 .
C8S C7S H7SA 110.8 .
C6S C7S H7SB 110.8 .
C8S C7S H7SB 110.8 .
H7SA C7S H7SB 108.8 .
O2S C8S C7S 106.8(10) .
O2S C8S H8SA 110.4 .
C7S C8S H8SA 110.4 .
O2S C8S H8SB 110.4 .
C7S C8S H8SB 110.4 .
H8SA C8S H8SB 108.6 .
C12S O3S C9S 108.6(8) .
C10S C9S O3S 106.6(11) .
C10S C9S H9SA 110.4 .
O3S C9S H9SA 110.4 .
C10S C9S H9SB 110.4 .
O3S C9S H9SB 110.4 .
H9SA C9S H9SB 108.6 .
C9S C10S C11S 109.9(12) .
C9S C10S H10A 109.7 .
C11S C10S H10A 109.7 .
C9S C10S H10B 109.7 .
C11S C10S H10B 109.7 .
H10A C10S H10B 108.2 .
C10S C11S C12S 105.9(10) .
C10S C11S H11C 110.6 .
C12S C11S H11C 110.6 .
C10S C11S H11D 110.6 .
C12S C11S H11D 110.6 .
H11C C11S H11D 108.7 .
O3S C12S C11S 105.8(10) .
O3S C12S H12C 110.6 .
C11S C12S H12C 110.6 .
O3S C12S H12D 110.6 .
C11S C12S H12D 110.6 .
H12C C12S H12D 108.7 .
C16S O4S C13S 109.9(5) .
O4S C13S C14S 106.5(5) .
O4S C13S H13A 110.4 .
C14S C13S H13A 110.4 .
O4S C13S H13B 110.4 .
C14S C13S H13B 110.4 .
H13A C13S H13B 108.6 .
C13S C14S C15S 103.6(5) .
C13S C14S H14C 111.0 .
C15S C14S H14C 111.0 .
C13S C14S H14D 111.0 .
C15S C14S H14D 111.0 .
H14C C14S H14D 109.0 .
C14S C15S C16S 102.3(5) .
C14S C15S H15C 111.3 .
C16S C15S H15C 111.3 .
C14S C15S H15D 111.3 .
C16S C15S H15D 111.3 .
H15C C15S H15D 109.2 .
O4S C16S C15S 107.1(5) .
O4S C16S H16A 110.3 .
C15S C16S H16A 110.3 .
O4S C16S H16B 110.3 .
C15S C16S H16B 110.3 .
H16A C16S H16B 108.5 .
C17S O5S C20S 120(3) .
O5S C17S C18S 95(2) .
O5S C17S H17C 112.7 .
C18S C17S H17C 112.7 .
O5S C17S H17D 112.7 .
C18S C17S H17D 112.7 .
H17C C17S H17D 110.2 .
C19S C18S C17S 101(2) .
C19S C18S H18C 111.5 .
C17S C18S H18C 111.6 .
C19S C18S H18D 111.5 .
C17S C18S H18D 111.5 .
H18C C18S H18D 109.4 .
C18S C19S C20S 100(2) .
C18S C19S H19A 111.9 .
C20S C19S H19A 111.9 .
C18S C19S H19B 111.9 .
C20S C19S H19B 111.9 .
H19A C19S H19B 109.6 .
O5S C20S C19S 86.9(18) .
O5S C20S H20C 114.2 .
C19S C20S H20C 114.2 .
O5S C20S H20D 114.2 .
C19S C20S H20D 114.2 .
H20C C20S H20D 111.3 .
C21S O6S C24S 130.3(19) .
O6S C21S C22S 99.1(17) .
O6S C21S H21C 112.0 .
C22S C21S H21C 112.0 .
O6S C21S H21D 112.0 .
C22S C21S H21D 112.0 .
H21C C21S H21D 109.6 .
C23S C22S C21S 103.6(17) .
C23S C22S H22A 111.0 .
C21S C22S H22A 111.1 .
C23S C22S H22B 111.0 .
C21S C22S H22B 111.1 .
H22A C22S H22B 109.0 .
C22S C23S C24S 117.0(17) .
C22S C23S H23C 108.0 .
C24S C23S H23C 108.0 .
C22S C23S H23D 108.0 .
C24S C23S H23D 108.0 .
H23C C23S H23D 107.3 .
O6S C24S C23S 89.5(15) .
O6S C24S H24C 113.7 .
C23S C24S H24C 113.7 .
O6S C24S H24D 113.7 .
C23S C24S H24D 113.7 .
H24C C24S H24D 111.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
F1 C2 1.351(6) .
F2 C3 1.359(6) .
F3 C6 1.353(6) .
F4 C5 1.364(5) .
C1 C2 1.383(7) .
C1 C6 1.393(7) .
C1 C28 1.493(7) 3_556
C2 C3 1.367(7) .
C3 C4 1.385(7) .
C4 C5 1.377(7) .
C4 C7 1.492(7) .
C5 C6 1.373(7) .
C7 C8 1.390(7) .
C7 C12 1.397(7) .
C8 C9 1.376(7) .
C8 H8A 0.9500 .
C9 C10 1.398(7) .
C9 H9A 0.9500 .
C10 C11 1.395(7) .
C10 C13 1.491(7) .
C11 C12 1.366(7) .
C11 H11A 0.9500 .
C12 H12A 0.9500 .
C13 C18 1.393(7) .
C13 C14 1.393(7) .
C14 C15 1.371(7) .
C14 H14A 0.9500 .
C15 C16 1.398(7) .
C15 H15A 0.9500 .
C16 C17 1.404(7) .
C16 C19 1.481(7) .
C17 C18 1.380(7) .
C17 H17A 0.9500 .
C18 H18A 0.9500 .
C19 C24 1.399(7) .
C19 C20 1.399(7) .
C20 C21 1.381(7) .
C20 H20A 0.9500 .
C21 C22 1.390(7) .
C21 H21A 0.9500 .
C22 C23 1.396(7) .
C22 C25 1.496(7) .
C23 C24 1.384(7) .
C23 H23A 0.9500 .
C24 H24A 0.9500 .
C25 C26 1.392(7) .
C25 C30 1.398(7) .
C26 C27 1.392(7) .
C26 H26A 0.9500 .
C27 C28 1.389(7) .
C27 H27A 0.9500 .
C28 C29 1.389(7) .
C28 C1 1.493(7) 3_556
C29 C30 1.378(7) .
C29 H29A 0.9500 .
C30 H30A 0.9500 .
F1' C2' 1.357(5) .
F2' C3' 1.353(6) .
F3' C6' 1.357(6) .
F4' C5' 1.349(6) .
C1' C2' 1.394(7) .
C1' C6' 1.395(7) .
C1' C28' 1.491(7) 3_665
C2' C3' 1.376(7) .
C3' C4' 1.380(7) .
C4' C5' 1.382(7) .
C4' C7' 1.496(7) .
C5' C6' 1.368(7) .
C7' C12' 1.388(7) .
C7' C8' 1.398(7) .
C8' C9' 1.380(8) .
C8' H8'A 0.9500 .
C9' C10' 1.387(7) .
C9' H9'A 0.9500 .
C10' C11' 1.397(7) .
C10' C13' 1.473(8) .
C11' C12' 1.393(7) .
C11' H11B 0.9500 .
C12' H12B 0.9500 .
C13' C14' 1.388(7) .
C13' C18' 1.398(7) .
C14' C15' 1.395(7) .
C14' H14B 0.9500 .
C15' C16' 1.384(7) .
C15' H15B 0.9500 .
C16' C17' 1.403(7) .
C16' C19' 1.481(7) .
C17' C18' 1.374(7) .
C17' H17B 0.9500 .
C18' H18B 0.9500 .
C19' C24' 1.379(7) .
C19' C20' 1.393(7) .
C20' C21' 1.377(7) .
C20' H20B 0.9500 .
C21' C22' 1.396(7) .
C21' H21B 0.9500 .
C22' C23' 1.390(7) .
C22' C25' 1.485(7) .
C23' C24' 1.382(7) .
C23' H23B 0.9500 .
C24' H24B 0.9500 .
C25' C30' 1.386(7) .
C25' C26' 1.410(7) .
C26' C27' 1.370(7) .
C26' H26B 0.9500 .
C27' C28' 1.394(7) .
C27' H27B 0.9500 .
C28' C29' 1.384(7) .
C28' C1' 1.491(7) 3_665
C29' C30' 1.383(7) .
C29' H29B 0.9500 .
C30' H30B 0.9500 .
O1S C4S 1.410(7) .
O1S C1S 1.422(7) .
C1S C2S 1.480(8) .
C1S H1SA 0.9900 .
C1S H1SB 0.9900 .
C2S C3S 1.521(8) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.500(8) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
O2S C5S 1.368(13) .
O2S C8S 1.380(12) .
C5S C6S 1.494(14) .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
C6S C7S 1.457(14) .
C6S H6SA 0.9900 .
C6S H6SB 0.9900 .
C7S C8S 1.488(14) .
C7S H7SA 0.9900 .
C7S H7SB 0.9900 .
C8S H8SA 0.9900 .
C8S H8SB 0.9900 .
O3S C12S 1.391(10) .
O3S C9S 1.418(10) .
C9S C10S 1.370(13) .
C9S H9SA 0.9900 .
C9S H9SB 0.9900 .
C10S C11S 1.414(18) .
C10S H10A 0.9900 .
C10S H10B 0.9900 .
C11S C12S 1.457(17) .
C11S H11C 0.9900 .
C11S H11D 0.9900 .
C12S H12C 0.9900 .
C12S H12D 0.9900 .
O4S C16S 1.402(7) .
O4S C13S 1.417(7) .
C13S C14S 1.462(9) .
C13S H13A 0.9900 .
C13S H13B 0.9900 .
C14S C15S 1.506(9) .
C14S H14C 0.9900 .
C14S H14D 0.9900 .
C15S C16S 1.512(8) .
C15S H15C 0.9900 .
C15S H15D 0.9900 .
C16S H16A 0.9900 .
C16S H16B 0.9900 .
O5S C17S 1.426(19) .
O5S C20S 1.478(18) .
C17S C18S 1.548(19) .
C17S H17C 0.9900 .
C17S H17D 0.9900 .
C18S C19S 1.484(16) .
C18S H18C 0.9900 .
C18S H18D 0.9900 .
C19S C20S 1.573(17) .
C19S H19A 0.9900 .
C19S H19B 0.9900 .
C20S H20C 0.9900 .
C20S H20D 0.9900 .
O6S C21S 1.417(16) .
O6S C24S 1.457(16) .
C21S C22S 1.547(15) .
C21S H21C 0.9900 .
C21S H21D 0.9900 .
C22S C23S 1.518(15) .
C22S H22A 0.9900 .
C22S H22B 0.9900 .
C23S C24S 1.573(16) .
C23S H23C 0.9900 .
C23S H23D 0.9900 .
C24S H24C 0.9900 .
C24S 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_4
C6 C1 C2 F1 -179.7(4) . .
C28 C1 C2 F1 -12.2(7) 3_556 .
C6 C1 C2 C3 -7.2(7) . .
C28 C1 C2 C3 160.3(5) 3_556 .
F1 C2 C3 F2 -0.7(7) . .
C1 C2 C3 F2 -173.4(4) . .
F1 C2 C3 C4 173.5(4) . .
C1 C2 C3 C4 0.8(8) . .
F2 C3 C4 C5 -179.9(4) . .
C2 C3 C4 C5 6.1(7) . .
F2 C3 C4 C7 12.4(7) . .
C2 C3 C4 C7 -161.6(5) . .
C3 C4 C5 F4 177.0(4) . .
C7 C4 C5 F4 -15.7(7) . .
C3 C4 C5 C6 -6.4(7) . .
C7 C4 C5 C6 160.9(5) . .
F4 C5 C6 F3 0.0(7) . .
C4 C5 C6 F3 -176.7(4) . .
F4 C5 C6 C1 176.6(4) . .
C4 C5 C6 C1 -0.1(8) . .
C2 C1 C6 F3 -176.5(4) . .
C28 C1 C6 F3 16.5(7) 3_556 .
C2 C1 C6 C5 6.9(7) . .
C28 C1 C6 C5 -160.2(5) 3_556 .
C5 C4 C7 C8 150.4(5) . .
C3 C4 C7 C8 -43.2(7) . .
C5 C4 C7 C12 -41.6(7) . .
C3 C4 C7 C12 124.8(5) . .
C12 C7 C8 C9 -7.0(7) . .
C4 C7 C8 C9 161.0(5) . .
C7 C8 C9 C10 -0.7(8) . .
C8 C9 C10 C11 7.8(7) . .
C8 C9 C10 C13 -160.4(5) . .
C9 C10 C11 C12 -7.2(8) . .
C13 C10 C11 C12 161.6(5) . .
C10 C11 C12 C7 -0.5(8) . .
C8 C7 C12 C11 7.7(8) . .
C4 C7 C12 C11 -161.0(5) . .
C11 C10 C13 C18 34.0(7) . .
C9 C10 C13 C18 -157.9(5) . .
C11 C10 C13 C14 -131.9(5) . .
C9 C10 C13 C14 36.1(7) . .
C18 C13 C14 C15 -7.9(8) . .
C10 C13 C14 C15 158.8(5) . .
C13 C14 C15 C16 -1.0(8) . .
C14 C15 C16 C17 9.2(7) . .
C14 C15 C16 C19 -157.1(5) . .
C15 C16 C17 C18 -8.4(7) . .
C19 C16 C17 C18 157.4(5) . .
C16 C17 C18 C13 -0.4(8) . .
C14 C13 C18 C17 8.5(8) . .
C10 C13 C18 C17 -157.7(5) . .
C15 C16 C19 C24 136.3(5) . .
C17 C16 C19 C24 -29.1(7) . .
C15 C16 C19 C20 -29.3(7) . .
C17 C16 C19 C20 165.2(5) . .
C24 C19 C20 C21 -10.4(7) . .
C16 C19 C20 C21 155.6(5) . .
C19 C20 C21 C22 1.5(8) . .
C20 C21 C22 C23 8.3(7) . .
C20 C21 C22 C25 -156.4(5) . .
C21 C22 C23 C24 -8.9(7) . .
C25 C22 C23 C24 156.5(5) . .
C22 C23 C24 C19 -0.1(8) . .
C20 C19 C24 C23 9.7(7) . .
C16 C19 C24 C23 -156.8(5) . .
C21 C22 C25 C26 33.7(7) . .
C23 C22 C25 C26 -131.0(5) . .
C21 C22 C25 C30 -161.5(5) . .
C23 C22 C25 C30 33.8(7) . .
C30 C25 C26 C27 -8.9(7) . .
C22 C25 C26 C27 156.7(5) . .
C25 C26 C27 C28 -0.5(7) . .
C26 C27 C28 C29 9.1(7) . .
C26 C27 C28 C1 -158.1(5) . 3_556
C27 C28 C29 C30 -8.2(7) . .
C1 C28 C29 C30 158.5(5) 3_556 .
C28 C29 C30 C25 -1.5(8) . .
C26 C25 C30 C29 10.0(7) . .
C22 C25 C30 C29 -155.0(5) . .
C6' C1' C2' F1' 176.9(4) . .
C28' C1' C2' F1' -19.2(7) 3_665 .
C6' C1' C2' C3' -7.7(7) . .
C28' C1' C2' C3' 156.1(5) 3_665 .
F1' C2' C3' F2' -0.5(7) . .
C1' C2' C3' F2' -176.0(4) . .
F1' C2' C3' C4' 176.3(4) . .
C1' C2' C3' C4' 0.9(8) . .
F2' C3' C4' C5' -176.3(4) . .
C2' C3' C4' C5' 6.9(7) . .
F2' C3' C4' C7' 18.0(7) . .
C2' C3' C4' C7' -158.8(5) . .
C3' C4' C5' F4' -179.4(5) . .
C7' C4' C5' F4' -13.1(7) . .
C3' C4' C5' C6' -7.6(8) . .
C7' C4' C5' C6' 158.7(5) . .
F4' C5' C6' F3' -0.8(7) . .
C4' C5' C6' F3' -172.9(5) . .
F4' C5' C6' C1' 172.6(5) . .
C4' C5' C6' C1' 0.6(8) . .
C2' C1' C6' F3' -179.7(4) . .
C28' C1' C6' F3' 15.8(7) 3_665 .
C2' C1' C6' C5' 7.0(7) . .
C28' C1' C6' C5' -157.5(5) 3_665 .
C3' C4' C7' C12' -154.7(5) . .
C5' C4' C7' C12' 40.3(7) . .
C3' C4' C7' C8' 38.9(7) . .
C5' C4' C7' C8' -126.1(5) . .
C12' C7' C8' C9' -8.2(8) . .
C4' C7' C8' C9' 158.9(5) . .
C7' C8' C9' C10' 0.1(8) . .
C8' C9' C10' C11' 8.2(8) . .
C8' C9' C10' C13' -160.0(5) . .
C9' C10' C11' C12' -8.4(8) . .
C13' C10' C11' C12' 159.3(5) . .
C8' C7' C12' C11' 8.0(7) . .
C4' C7' C12' C11' -158.4(5) . .
C10' C11' C12' C7' 0.4(8) . .
C9' C10' C13' C14' -36.8(7) . .
C11' C10' C13' C14' 155.7(5) . .
C9' C10' C13' C18' 130.3(5) . .
C11' C10' C13' C18' -37.2(7) . .
C18' C13' C14' C15' -8.5(7) . .
C10' C13' C14' C15' 158.8(5) . .
C13' C14' C15' C16' 0.2(8) . .
C14' C15' C16' C17' 8.2(8) . .
C14' C15' C16' C19' -159.3(5) . .
C15' C16' C17' C18' -8.3(8) . .
C19' C16' C17' C18' 159.8(5) . .
C16' C17' C18' C13' 0.0(8) . .
C14' C13' C18' C17' 8.5(8) . .
C10' C13' C18' C17' -159.4(5) . .
C15' C16' C19' C24' -158.0(5) . .
C17' C16' C19' C24' 34.7(8) . .
C15' C16' C19' C20' 34.4(7) . .
C17' C16' C19' C20' -132.9(5) . .
C24' C19' C20' C21' -7.4(7) . .
C16' C19' C20' C21' 161.0(5) . .
C19' C20' C21' C22' -0.1(8) . .
C20' C21' C22' C23' 7.0(7) . .
C20' C21' C22' C25' -158.4(5) . .
C21' C22' C23' C24' -6.5(7) . .
C25' C22' C23' C24' 158.5(5) . .
C20' C19' C24' C23' 8.0(8) . .
C16' C19' C24' C23' -159.6(5) . .
C22' C23' C24' C19' -1.1(8) . .
C23' C22' C25' C30' -34.9(7) . .
C21' C22' C25' C30' 129.8(5) . .
C23' C22' C25' C26' 157.9(5) . .
C21' C22' C25' C26' -37.4(7) . .
C30' C25' C26' C27' -9.7(7) . .
C22' C25' C26' C27' 157.8(5) . .
C25' C26' C27' C28' 0.1(8) . .
C26' C27' C28' C29' 9.0(7) . .
C26' C27' C28' C1' -155.8(5) . 3_665
C27' C28' C29' C30' -8.2(7) . .
C1' C28' C29' C30' 157.3(5) 3_665 .
C28' C29' C30' C25' -1.7(8) . .
C26' C25' C30' C29' 10.5(7) . .
C22' C25' C30' C29' -157.3(5) . .
C4S O1S C1S C2S -11.5(7) . .
O1S C1S C2S C3S 29.1(7) . .
C1S C2S C3S C4S -34.3(6) . .
C1S O1S C4S C3S -11.5(7) . .
C2S C3S C4S O1S 28.7(6) . .
C8S O2S C5S C6S 3.6(14) . .
O2S C5S C6S C7S -13.7(13) . .
C5S C6S C7S C8S 17.9(13) . .
C5S O2S C8S C7S 7.9(14) . .
C6S C7S C8S O2S -16.1(13) . .
C12S O3S C9S C10S 18.0(13) . .
O3S C9S C10S C11S -11.1(19) . .
C9S C10S C11S C12S 0(2) . .
C9S O3S C12S C11S -17.5(14) . .
C10S C11S C12S O3S 10.5(19) . .
C16S O4S C13S C14S 18.2(8) . .
O4S C13S C14S C15S -31.0(8) . .
C13S C14S C15S C16S 31.2(7) . .
C13S O4S C16S C15S 2.4(7) . .
C14S C15S C16S O4S -21.0(7) . .
C20S O5S C17S C18S -8(5) . .
O5S C17S C18S C19S -30(3) . .
C17S C18S C19S C20S 57(3) . .
C17S O5S C20S C19S 40(4) . .
C18S C19S C20S O5S -54(2) . .
C24S O6S C21S C22S -3(3) . .
O6S C21S C22S C23S 6(2) . .
C21S C22S C23S C24S -9(3) . .
C21S O6S C24S C23S -1(3) . .
C22S C23S C24S O6S 6(2) . .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168327707
