#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:58:33 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202018 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/22/8102252.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_8102252
loop_
_publ_author_name
'Min Li'
'Shou-Zhi Pu'
'Cong-Bin Fan'
'Zhang-Gao Le'
_publ_section_title
;
 Crystal structure of
 3,3,4,4,5,5-hexafluoro-{[1-(2-ethyl-3-benzothienyl)-2-(2-n-heptyl-5-formyl)]-thien-3-yl}-cyclopent-1-ene,
 C27H26F6OS2
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              124
_journal_volume                  223
_journal_year                    2008
_chemical_formula_moiety         'C27 H26 F6 O S2'
_chemical_formula_sum            'C27 H26 F6 O S2'
_chemical_formula_weight         544.60
_chemical_melting_point          111
_chemical_name_systematic
;

 1-(2-ethyl-3-benzothienyl)-2-(2-n-heptyl-5-formyl-
3-thienyl)-3,3,4,4,5,5-hexafluorocyclopent-1-ene

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.513(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.504(2)
_cell_length_b                   20.624(3)
_cell_length_c                   9.7811(16)
_cell_measurement_reflns_used    5452
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.36
_cell_volume                     2648.7(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0181
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19503
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    0.262
_exptl_absorpt_correction_T_max  0.9320
_exptl_absorpt_correction_T_min  0.8876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4934
_refine_ls_number_restraints     152
_refine_ls_restrained_S_all      1.141
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1209P)²+1.2174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1932
_refine_ls_wR_factor_ref         0.2201
_reflns_number_gt                3396
_reflns_number_total             4934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2212.cff
_cod_data_source_block           pszjx-96
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to
'constr' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        2648.6(7)
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               8102252
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.75441(9) -0.00082(5) 0.37696(11) 0.0826(4) Uani 1 1 d . . .
S2 S 0.56524(7) -0.00078(4) 0.85724(11) 0.0715(3) Uani 1 1 d . . .
F1 F 1.03974(17) 0.09284(15) 0.7601(3) 0.1076(9) Uani 1 1 d U . .
F2 F 0.9666(2) 0.18066(17) 0.6797(4) 0.1247(11) Uani 1 1 d U . .
F3 F 0.9425(3) 0.21603(16) 0.9220(4) 0.1425(13) Uani 1 1 d U . .
F4 F 1.0710(2) 0.1532(2) 0.9910(4) 0.1401(13) Uani 1 1 d U . .
F5 F 0.9624(2) 0.06307(18) 1.0550(3) 0.1318(11) Uani 1 1 d U . .
F6 F 0.8573(2) 0.14279(19) 1.0634(3) 0.1329(12) Uani 1 1 d U . .
O1 O 0.5689(4) -0.12229(16) 1.0402(4) 0.1182(12) Uani 1 1 d U . .
C1 C 0.7279(3) 0.0809(2) 0.3515(4) 0.0730(10) Uani 1 1 d . . .
C2 C 0.6747(3) 0.1105(3) 0.2303(4) 0.0910(13) Uani 1 1 d . . .
H2 H 0.6488 0.0865 0.1492 0.109 Uiso 1 1 calc R . .
C3 C 0.6609(4) 0.1767(3) 0.2329(6) 0.1074(17) Uani 1 1 d . . .
H3 H 0.6254 0.1977 0.1522 0.129 Uiso 1 1 calc R . .
C4 C 0.6992(4) 0.2125(3) 0.3542(6) 0.1050(16) Uani 1 1 d . . .
H4 H 0.6892 0.2571 0.3530 0.126 Uiso 1 1 calc R . .
C5 C 0.7516(3) 0.1830(2) 0.4758(5) 0.0842(11) Uani 1 1 d . . .
H5 H 0.7767 0.2075 0.5564 0.101 Uiso 1 1 calc R . .
C6 C 0.7668(3) 0.11599(18) 0.4771(4) 0.0648(9) Uani 1 1 d . . .
C7 C 0.8151(2) 0.07404(17) 0.5903(3) 0.0598(8) Uani 1 1 d . . .
C8 C 0.8149(3) 0.01084(19) 0.5523(4) 0.0672(9) Uani 1 1 d . . .
C9 C 0.8608(3) -0.0469(2) 0.6390(5) 0.0840(11) Uani 1 1 d . . .
H9A H 0.8906 -0.0321 0.7338 0.101 Uiso 1 1 calc R . .
H9B H 0.8063 -0.0767 0.6442 0.101 Uiso 1 1 calc R . .
C10 C 0.9387(5) -0.0825(3) 0.5878(6) 0.133(2) Uani 1 1 d . . .
H10A H 0.9085 -0.1018 0.4984 0.200 Uiso 1 1 calc R . .
H10B H 0.9669 -0.1159 0.6539 0.200 Uiso 1 1 calc R . .
H10C H 0.9918 -0.0533 0.5775 0.200 Uiso 1 1 calc R . .
C11 C 0.8616(2) 0.09608(17) 0.7347(4) 0.0624(8) Uani 1 1 d . . .
C12 C 0.9601(3) 0.1335(2) 0.7678(5) 0.0820(11) Uani 1 1 d . . .
C13 C 0.9742(3) 0.1551(2) 0.9188(5) 0.0901(13) Uani 1 1 d . . .
C14 C 0.9043(3) 0.1107(2) 0.9783(4) 0.0830(12) Uani 1 1 d . . .
C15 C 0.8316(2) 0.08265(18) 0.8525(3) 0.0614(8) Uani 1 1 d . . .
C16 C 0.7445(2) 0.04286(16) 0.8714(3) 0.0580(8) Uani 1 1 d . . .
C17 C 0.7563(3) -0.01201(19) 0.9601(4) 0.0716(10) Uani 1 1 d . . .
H17 H 0.8190 -0.0266 1.0120 0.086 Uiso 1 1 calc R . .
C18 C 0.6659(3) -0.04131(18) 0.9615(4) 0.0732(10) Uani 1 1 d . . .
C19 C 0.6442(2) 0.05607(16) 0.8097(3) 0.0597(8) Uani 1 1 d D . .
C20 C 0.5993(3) 0.11267(17) 0.7235(4) 0.0686(9) Uani 1 1 d DU . .
H20A H 0.6544 0.1373 0.7005 0.082 Uiso 1 1 calc R . .
H20B H 0.5672 0.1403 0.7809 0.082 Uiso 1 1 calc R . .
C21 C 0.5229(3) 0.0983(2) 0.5897(4) 0.0814(11) Uani 1 1 d DU . .
H21A H 0.4690 0.0715 0.6103 0.098 Uiso 1 1 calc R . .
H21B H 0.5555 0.0739 0.5277 0.098 Uiso 1 1 calc R . .
C22 C 0.4769(3) 0.1592(2) 0.5158(5) 0.0924(12) Uani 1 1 d DU . .
H22A H 0.4447 0.1828 0.5795 0.111 Uiso 1 1 calc R . .
H22B H 0.5322 0.1860 0.4999 0.111 Uiso 1 1 calc R . .
C23 C 0.4028(4) 0.1522(3) 0.3825(6) 0.1195(17) Uani 1 1 d DU . .
H23A H 0.3490 0.1233 0.3956 0.143 Uiso 1 1 calc R . .
H23B H 0.4357 0.1322 0.3151 0.143 Uiso 1 1 calc R . .
C24 C 0.3557(5) 0.2155(3) 0.3224(7) 0.141(2) Uani 1 1 d DU . .
H24A H 0.3378 0.2394 0.3986 0.170 Uiso 1 1 calc R . .
H24B H 0.4084 0.2402 0.2933 0.170 Uiso 1 1 calc R . .
C25 C 0.2684(6) 0.2154(3) 0.2075(9) 0.160(3) Uani 1 1 d DU . .
H25A H 0.2182 0.1862 0.2302 0.192 Uiso 1 1 calc R . .
H25B H 0.2881 0.1979 0.1258 0.192 Uiso 1 1 calc R . .
C26 C 0.2202(5) 0.2780(3) 0.1698(7) 0.133(2) Uani 1 1 d DU . .
H26A H 0.1888 0.2923 0.2430 0.200 Uiso 1 1 calc R . .
H26B H 0.1693 0.2740 0.0834 0.200 Uiso 1 1 calc R . .
H26C H 0.2706 0.3090 0.1581 0.200 Uiso 1 1 calc R . .
C27 C 0.6504(5) -0.0983(2) 1.0392(5) 0.0949(14) Uani 1 1 d . . .
H27 H 0.7081 -0.1184 1.0933 0.114 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 S1 C8 92.36(18) . . yes
C18 S2 C19 92.17(18) . . yes
C2 C1 C6 122.3(4) . . yes
C2 C1 S1 127.2(4) . . yes
C6 C1 S1 110.5(3) . . yes
C1 C2 C3 117.9(5) . . yes
C1 C2 H2 121.0 . . no
C3 C2 H2 121.0 . . no
C2 C3 C4 121.1(4) . . no
C2 C3 H3 119.5 . . no
C4 C3 H3 119.5 . . no
C5 C4 C3 121.2(5) . . no
C5 C4 H4 119.4 . . no
C3 C4 H4 119.4 . . no
C4 C5 C6 119.3(5) . . no
C4 C5 H5 120.4 . . no
C6 C5 H5 120.4 . . no
C5 C6 C1 118.3(4) . . no
C5 C6 C7 130.0(4) . . yes
C1 C6 C7 111.7(3) . . yes
C8 C7 C6 113.4(3) . . yes
C8 C7 C11 122.1(3) . . yes
C6 C7 C11 124.5(3) . . no
C7 C8 C9 129.1(3) . . no
C7 C8 S1 112.0(3) . . no
C9 C8 S1 118.9(3) . . yes
C10 C9 C8 115.9(4) . . no
C10 C9 H9A 108.3 . . no
C8 C9 H9A 108.3 . . no
C10 C9 H9B 108.3 . . no
C8 C9 H9B 108.3 . . no
H9A C9 H9B 107.4 . . no
C9 C10 H10A 109.5 . . no
C9 C10 H10B 109.5 . . no
H10A C10 H10B 109.5 . . no
C9 C10 H10C 109.5 . . no
H10A C10 H10C 109.5 . . no
H10B C10 H10C 109.5 . . no
C15 C11 C7 127.8(3) . . yes
C15 C11 C12 110.5(3) . . yes
C7 C11 C12 121.4(3) . . no
F2 C12 F1 103.9(4) . . yes
F2 C12 C11 115.4(3) . . no
F1 C12 C11 109.7(3) . . no
F2 C12 C13 114.2(4) . . yes
F1 C12 C13 108.1(3) . . yes
C11 C12 C13 105.3(3) . . yes
F3 C13 F4 107.1(4) . . no
F3 C13 C12 109.5(4) . . no
F4 C13 C12 113.1(4) . . no
F3 C13 C14 109.1(4) . . no
F4 C13 C14 113.5(4) . . no
C12 C13 C14 104.4(3) . . no
F6 C14 F5 108.1(4) . . no
F6 C14 C15 112.9(3) . . no
F5 C14 C15 110.8(4) . . no
F6 C14 C13 111.5(4) . . no
F5 C14 C13 108.3(3) . . no
C15 C14 C13 105.2(3) . . no
C11 C15 C16 129.2(3) . . no
C11 C15 C14 110.9(3) . . no
C16 C15 C14 119.9(3) . . no
C19 C16 C17 112.7(3) . . no
C19 C16 C15 124.4(3) . . no
C17 C16 C15 122.8(3) . . no
C18 C17 C16 112.8(3) . . yes
C18 C17 H17 123.6 . . no
C16 C17 H17 123.6 . . no
C17 C18 C27 127.4(4) . . no
C17 C18 S2 111.4(3) . . no
C27 C18 S2 121.2(4) . . yes
C16 C19 C20 129.4(3) . . yes
C16 C19 S2 110.8(2) . . yes
C20 C19 S2 119.6(2) . . yes
C19 C20 C21 116.6(3) . . no
C19 C20 H20A 108.1 . . no
C21 C20 H20A 108.1 . . no
C19 C20 H20B 108.1 . . no
C21 C20 H20B 108.1 . . no
H20A C20 H20B 107.3 . . no
C20 C21 C22 112.1(3) . . no
C20 C21 H21A 109.2 . . no
C22 C21 H21A 109.2 . . no
C20 C21 H21B 109.2 . . no
C22 C21 H21B 109.2 . . no
H21A C21 H21B 107.9 . . no
C23 C22 C21 117.8(4) . . no
C23 C22 H22A 107.9 . . no
C21 C22 H22A 107.9 . . no
C23 C22 H22B 107.9 . . no
C21 C22 H22B 107.9 . . no
H22A C22 H22B 107.2 . . no
C22 C23 C24 113.7(5) . . no
C22 C23 H23A 108.8 . . no
C24 C23 H23A 108.8 . . no
C22 C23 H23B 108.8 . . no
C24 C23 H23B 108.8 . . no
H23A C23 H23B 107.7 . . no
C25 C24 C23 120.1(5) . . no
C25 C24 H24A 107.3 . . no
C23 C24 H24A 107.3 . . ?
C25 C24 H24B 107.3 . . no
C23 C24 H24B 107.3 . . no
H24A C24 H24B 106.9 . . no
C24 C25 C26 116.0(6) . . no
C24 C25 H25A 108.3 . . no
C26 C25 H25A 108.3 . . no
C24 C25 H25B 108.3 . . no
C26 C25 H25B 108.3 . . no
H25A C25 H25B 107.4 . . no
C25 C26 H26A 109.5 . . no
C25 C26 H26B 109.5 . . no
H26A C26 H26B 109.5 . . no
C25 C26 H26C 109.5 . . no
H26A C26 H26C 109.5 . . no
H26B C26 H26C 109.5 . . no
O1 C27 C18 125.6(5) . . yes
O1 C27 H27 117.2 . . no
C18 C27 H27 117.2 . . no
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
S1 C1 1.729(5) . yes
S1 C8 1.735(4) . yes
S2 C18 1.714(4) . yes
S2 C19 1.720(3) . yes
F1 C12 1.379(5) . yes
F2 C12 1.317(5) . no
F3 C13 1.331(5) . yes
F4 C13 1.334(5) . no
F5 C14 1.366(5) . no
F6 C14 1.334(5) . no
O1 C27 1.208(6) . yes
C1 C2 1.376(6) . yes
C1 C6 1.417(5) . yes
C2 C3 1.380(8) . no
C2 H2 0.9300 . no
C3 C4 1.390(8) . no
C3 H3 0.9300 . no
C4 C5 1.375(7) . no
C4 H4 0.9300 . no
C5 C6 1.397(6) . no
C5 H5 0.9300 . no
C6 C7 1.436(5) . no
C7 C8 1.355(5) . no
C7 C11 1.477(5) . yes
C8 C9 1.508(6) . yes
C9 C10 1.465(7) . no
C9 H9A 0.9700 . no
C9 H9B 0.9700 . no
C10 H10A 0.9600 . no
C10 H10B 0.9600 . no
C10 H10C 0.9600 . no
C11 C15 1.337(5) . yes
C11 C12 1.505(5) . yes
C12 C13 1.511(6) . no
C13 C14 1.525(7) . no
C14 C15 1.499(5) . no
C15 C16 1.481(5) . yes
C16 C19 1.376(5) . no
C16 C17 1.412(5) . no
C17 C18 1.365(6) . no
C17 H17 0.9300 . no
C18 C27 1.442(6) . yes
C19 C20 1.484(4) . yes
C20 C21 1.495(4) . no
C20 H20A 0.9700 . no
C20 H20B 0.9700 . no
C21 C22 1.509(5) . no
C21 H21A 0.9700 . no
C21 H21B 0.9700 . no
C22 C23 1.454(5) . no
C22 H22A 0.9700 . no
C22 H22B 0.9700 . no
C23 C24 1.509(6) . no
C23 H23A 0.9700 . no
C23 H23B 0.9700 . no
C24 C25 1.426(6) . no
C24 H24A 0.9700 . no
C24 H24B 0.9700 . no
C25 C26 1.453(6) . no
C25 H25A 0.9700 . no
C25 H25B 0.9700 . no
C26 H26A 0.9600 . no
C26 H26B 0.9600 . no
C26 H26C 0.9600 . no
C27 H27 0.9300 . no
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
C8 S1 C1 C2 -177.7(4) . . . . ?
C8 S1 C1 C6 0.7(3) . . . . ?
C6 C1 C2 C3 1.0(6) . . . . ?
S1 C1 C2 C3 179.2(4) . . . . ?
C1 C2 C3 C4 -0.2(7) . . . . ?
C2 C3 C4 C5 -0.4(8) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C4 C5 C6 C1 0.5(6) . . . . ?
C4 C5 C6 C7 -177.5(4) . . . . ?
C2 C1 C6 C5 -1.1(5) . . . . ?
S1 C1 C6 C5 -179.6(3) . . . . ?
C2 C1 C6 C7 177.2(3) . . . . ?
S1 C1 C6 C7 -1.2(3) . . . . ?
C5 C6 C7 C8 179.4(4) . . . . ?
C1 C6 C7 C8 1.3(4) . . . . ?
C5 C6 C7 C11 -1.0(6) . . . . ?
C1 C6 C7 C11 -179.1(3) . . . . ?
C6 C7 C8 C9 177.7(3) . . . . ?
C11 C7 C8 C9 -1.8(6) . . . . ?
C6 C7 C8 S1 -0.8(4) . . . . ?
C11 C7 C8 S1 179.6(2) . . . . ?
C1 S1 C8 C7 0.1(3) . . . . ?
C1 S1 C8 C9 -178.6(3) . . . . ?
C7 C8 C9 C10 -119.7(5) . . . . ?
S1 C8 C9 C10 58.7(5) . . . . ?
C8 C7 C11 C15 -66.2(5) . . . . ?
C6 C7 C11 C15 114.3(4) . . . . ?
C8 C7 C11 C12 107.7(4) . . . . ?
C6 C7 C11 C12 -71.8(5) . . . . ?
C15 C11 C12 F2 -139.9(4) . . . . ?
C7 C11 C12 F2 45.2(5) . . . . ?
C15 C11 C12 F1 103.1(4) . . . . ?
C7 C11 C12 F1 -71.7(5) . . . . ?
C15 C11 C12 C13 -13.0(5) . . . . ?
C7 C11 C12 C13 172.1(3) . . . . ?
F2 C12 C13 F3 29.5(5) . . . . ?
F1 C12 C13 F3 144.6(4) . . . . ?
C11 C12 C13 F3 -98.1(4) . . . . ?
F2 C12 C13 F4 -90.0(5) . . . . ?
F1 C12 C13 F4 25.2(6) . . . . ?
C11 C12 C13 F4 142.4(4) . . . . ?
F2 C12 C13 C14 146.2(4) . . . . ?
F1 C12 C13 C14 -98.7(4) . . . . ?
C11 C12 C13 C14 18.6(5) . . . . ?
F3 C13 C14 F6 -23.5(5) . . . . ?
F4 C13 C14 F6 95.9(4) . . . . ?
C12 C13 C14 F6 -140.5(4) . . . . ?
F3 C13 C14 F5 -142.2(4) . . . . ?
F4 C13 C14 F5 -22.9(5) . . . . ?
C12 C13 C14 F5 100.7(4) . . . . ?
F3 C13 C14 C15 99.2(4) . . . . ?
F4 C13 C14 C15 -141.4(4) . . . . ?
C12 C13 C14 C15 -17.8(4) . . . . ?
C7 C11 C15 C16 -0.3(6) . . . . ?
C12 C11 C15 C16 -174.7(3) . . . . ?
C7 C11 C15 C14 175.9(4) . . . . ?
C12 C11 C15 C14 1.5(4) . . . . ?
F6 C14 C15 C11 132.4(4) . . . . ?
F5 C14 C15 C11 -106.2(4) . . . . ?
C13 C14 C15 C11 10.6(4) . . . . ?
F6 C14 C15 C16 -51.0(5) . . . . ?
F5 C14 C15 C16 70.4(4) . . . . ?
C13 C14 C15 C16 -172.8(3) . . . . ?
C11 C15 C16 C19 -61.0(5) . . . . ?
C14 C15 C16 C19 123.1(4) . . . . ?
C11 C15 C16 C17 121.4(4) . . . . ?
C14 C15 C16 C17 -54.5(5) . . . . ?
C19 C16 C17 C18 2.2(4) . . . . ?
C15 C16 C17 C18 180.0(3) . . . . ?
C16 C17 C18 C27 179.5(4) . . . . ?
C16 C17 C18 S2 -1.4(4) . . . . ?
C19 S2 C18 C17 0.3(3) . . . . ?
C19 S2 C18 C27 179.4(3) . . . . ?
C17 C16 C19 C20 172.6(3) . . . . ?
C15 C16 C19 C20 -5.2(6) . . . . ?
C17 C16 C19 S2 -1.9(4) . . . . ?
C15 C16 C19 S2 -179.7(2) . . . . ?
C18 S2 C19 C16 0.9(3) . . . . ?
C18 S2 C19 C20 -174.1(3) . . . . ?
C16 C19 C20 C21 132.7(4) . . . . ?
S2 C19 C20 C21 -53.3(4) . . . . ?
C19 C20 C21 C22 176.0(4) . . . . ?
C20 C21 C22 C23 178.7(5) . . . . ?
C21 C22 C23 C24 175.7(6) . . . . ?
C22 C23 C24 C25 -167.9(8) . . . . ?
C23 C24 C25 C26 171.8(7) . . . . ?
C17 C18 C27 O1 178.5(5) . . . . ?
S2 C18 C27 O1 -0.5(7) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653930
