#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/03/7200376.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_7200376
loop_
_publ_author_name
'Jeong, Yong-Chul'
'Park, Dae Gyu'
'Lee, In Su'
'Yang, Sung Ik'
'Ahn, Kwang-Hyun'
_publ_section_title
;
 Highly fluorescent photochromic diarylethene with an excellent fatigue
 property
;
_journal_issue                   1
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              97
_journal_paper_doi               10.1039/b814040e
_journal_volume                  19
_journal_year                    2009
_chemical_formula_sum            'C35 H38 F6 S2'
_chemical_formula_weight         636.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.028(3)
_cell_angle_beta                 99.410(3)
_cell_angle_gamma                111.268(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8702(5)
_cell_length_b                   12.6588(6)
_cell_length_c                   14.6884(10)
_cell_measurement_reflns_used    5605
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      0.00
_cell_measurement_theta_min      0.00
_cell_volume                     1687.08(17)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33020
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.213
_exptl_absorpt_correction_T_max  0.9586
_exptl_absorpt_correction_T_min  0.9101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.771
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     388
_refine_ls_number_reflns         8320
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1476
_refine_ls_R_factor_gt           0.0876
_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)+(0.1834P)²+0.2638P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2817
_refine_ls_wR_factor_ref         0.3405
_reflns_number_gt                4050
_reflns_number_total             8320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814040e.txt
_cod_data_source_block           HBTF6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1687.08(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200376
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.52427(12) 0.23157(13) 0.49258(8) 0.1084(5) Uani 1 1 d . . .
S2 S 1.09811(11) 0.47939(10) 0.41046(9) 0.0991(4) Uani 1 1 d . . .
F1 F 0.5761(4) -0.1304(3) 0.2802(3) 0.1658(15) Uani 1 1 d . . .
F2 F 0.5045(3) -0.0917(3) 0.1573(3) 0.1588(13) Uani 1 1 d . . .
F3 F 0.7157(4) -0.1966(3) 0.1624(4) 0.214(2) Uani 1 1 d . . .
F4 F 0.7060(5) -0.0751(6) 0.0954(3) 0.219(2) Uani 1 1 d . . .
F5 F 0.9560(3) 0.0545(3) 0.2113(3) 0.1656(15) Uani 1 1 d . . .
F6 F 0.9231(4) -0.0219(3) 0.3176(3) 0.1662(14) Uani 1 1 d . . .
C1 C 0.9999(10) 0.1723(8) 1.0285(6) 0.201(3) Uani 1 1 d D . .
H1A H 0.9907 0.1966 1.0952 0.301 Uiso 1 1 calc R . .
H1B H 1.0940 0.2202 1.0330 0.301 Uiso 1 1 calc R . .
H1C H 0.9771 0.0851 1.0002 0.301 Uiso 1 1 calc R . .
C2 C 0.9045(7) 0.1955(8) 0.9628(5) 0.166(2) Uani 1 1 d D . .
H2A H 0.9277 0.2836 0.9923 0.199 Uiso 1 1 calc R . .
H2B H 0.8100 0.1494 0.9608 0.199 Uiso 1 1 calc R . .
C3 C 0.9105(5) 0.1589(5) 0.8579(4) 0.1177(15) Uani 1 1 d D . .
H3A H 1.0057 0.2033 0.8604 0.141 Uiso 1 1 calc R . .
H3B H 0.8853 0.0703 0.8283 0.141 Uiso 1 1 calc R . .
C4 C 0.8188(6) 0.1839(6) 0.7911(4) 0.1376(18) Uani 1 1 d D . .
H4A H 0.7236 0.1391 0.7887 0.165 Uiso 1 1 calc R . .
H4B H 0.8437 0.2723 0.8213 0.165 Uiso 1 1 calc R . .
C5 C 0.8235(6) 0.1490(6) 0.6869(4) 0.1327(18) Uani 1 1 d D . .
H5A H 0.8016 0.0612 0.6564 0.159 Uiso 1 1 calc R . .
H5B H 0.9169 0.1968 0.6879 0.159 Uiso 1 1 calc R . .
C6 C 0.7217(5) 0.1727(7) 0.6238(4) 0.1392(19) Uani 1 1 d D . .
H6A H 0.6278 0.1138 0.6131 0.167 Uiso 1 1 calc R . .
H6B H 0.7324 0.2560 0.6613 0.167 Uiso 1 1 calc R . .
C7 C 0.7389(5) 0.1617(6) 0.5268(3) 0.1245(17) Uani 1 1 d D . .
H7A H 0.7386 0.0816 0.4938 0.149 Uiso 1 1 calc R . .
H7B H 0.8307 0.2255 0.5392 0.149 Uiso 1 1 calc R . .
C8 C 0.6362(4) 0.1719(4) 0.4526(3) 0.0925(11) Uani 1 1 d . . .
C9 C 0.4496(4) 0.2145(4) 0.3724(3) 0.0869(10) Uani 1 1 d . . .
C10 C 0.3481(4) 0.2502(4) 0.3434(3) 0.1008(12) Uani 1 1 d . . .
H10A H 0.3102 0.2852 0.3902 0.121 Uiso 1 1 calc R . .
C11 C 0.3059(4) 0.2331(5) 0.2458(4) 0.1118(14) Uani 1 1 d . . .
H11A H 0.2356 0.2535 0.2248 0.134 Uiso 1 1 calc R . .
C12 C 0.3661(5) 0.1850(5) 0.1758(3) 0.1121(14) Uani 1 1 d . . .
H12A H 0.3393 0.1784 0.1099 0.135 Uiso 1 1 calc R . .
C13 C 0.4649(4) 0.1474(4) 0.2038(3) 0.0956(11) Uani 1 1 d . . .
H13A H 0.5005 0.1112 0.1558 0.115 Uiso 1 1 calc R . .
C14 C 0.5113(3) 0.1634(3) 0.3034(3) 0.0788(9) Uani 1 1 d . . .
C15 C 0.6171(3) 0.1393(3) 0.3523(3) 0.0772(9) Uani 1 1 d . . .
C16 C 0.6937(3) 0.0762(3) 0.3000(3) 0.0796(9) Uani 1 1 d . . .
C17 C 0.6186(4) -0.0607(4) 0.2297(4) 0.1033(12) Uani 1 1 d . . .
C18 C 0.7279(5) -0.0869(4) 0.1876(4) 0.1170(15) Uani 1 1 d . . .
C19 C 0.8634(5) 0.0195(4) 0.2542(4) 0.1026(13) Uani 1 1 d . . .
C20 C 0.8302(4) 0.1221(3) 0.3124(3) 0.0795(9) Uani 1 1 d . . .
C21 C 0.9405(3) 0.2498(3) 0.3691(2) 0.0732(8) Uani 1 1 d . . .
C22 C 1.0646(4) 0.2908(4) 0.4529(3) 0.0806(9) Uani 1 1 d . . .
C23 C 1.0981(4) 0.2257(4) 0.5069(3) 0.0993(12) Uani 1 1 d . . .
H23A H 1.0366 0.1437 0.4908 0.119 Uiso 1 1 calc R . .
C24 C 1.2217(6) 0.2849(7) 0.5831(4) 0.1239(17) Uani 1 1 d . . .
H24A H 1.2447 0.2418 0.6181 0.149 Uiso 1 1 calc R . .
C25 C 1.3130(6) 0.4058(7) 0.6094(4) 0.1284(17) Uani 1 1 d . . .
H25A H 1.3972 0.4432 0.6612 0.154 Uiso 1 1 calc R . .
C26 C 1.2829(5) 0.4713(5) 0.5616(3) 0.1109(14) Uani 1 1 d . . .
H26A H 1.3446 0.5542 0.5807 0.133 Uiso 1 1 calc R . .
C27 C 1.1577(4) 0.4133(4) 0.4826(3) 0.0876(10) Uani 1 1 d . . .
C28 C 0.9439(4) 0.3420(3) 0.3399(3) 0.0824(9) Uani 1 1 d . . .
C29 C 0.8371(4) 0.3352(4) 0.2585(3) 0.0999(12) Uani 1 1 d D . .
H29A H 0.8013 0.2546 0.2016 0.120 Uiso 1 1 calc R . .
H29B H 0.7604 0.3375 0.2835 0.120 Uiso 1 1 calc R . .
C30 C 0.8791(5) 0.4322(5) 0.2193(4) 0.1186(15) Uani 1 1 d D . .
H30A H 0.9579 0.4336 0.1959 0.142 Uiso 1 1 calc R . .
H30B H 0.9082 0.5133 0.2738 0.142 Uiso 1 1 calc R . .
C31 C 0.7599(6) 0.4080(5) 0.1318(4) 0.1266(16) Uani 1 1 d D . .
H31A H 0.7245 0.3226 0.0821 0.152 Uiso 1 1 calc R . .
H31B H 0.6853 0.4139 0.1583 0.152 Uiso 1 1 calc R . .
C32 C 0.7896(7) 0.4875(8) 0.0798(6) 0.173(3) Uani 1 1 d D . .
H32A H 0.8723 0.4906 0.0617 0.208 Uiso 1 1 calc R . .
H32B H 0.8129 0.5712 0.1277 0.208 Uiso 1 1 calc R . .
C33 C 0.6826(9) 0.4564(9) -0.0115(7) 0.213(4) Uani 1 1 d D . .
H33A H 0.6306 0.3661 -0.0445 0.255 Uiso 1 1 calc R . .
H33B H 0.6187 0.4883 0.0102 0.255 Uiso 1 1 calc R . .
C34 C 0.7180(11) 0.4956(13) -0.0849(8) 0.291(7) Uani 1 1 d D . .
H34A H 0.7817 0.4636 -0.1071 0.349 Uiso 1 1 calc R . .
H34B H 0.7698 0.5859 -0.0523 0.349 Uiso 1 1 calc R . .
C35 C 0.6128(12) 0.4643(8) -0.1722(6) 0.241(5) Uani 1 1 d D . .
H35A H 0.6521 0.5087 -0.2103 0.362 Uiso 1 1 calc R . .
H35B H 0.5425 0.4865 -0.1526 0.362 Uiso 1 1 calc R . .
H35C H 0.5719 0.3761 -0.2134 0.362 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'
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
C9 S1 C8 92.27(17) . . ?
C27 S2 C28 92.13(18) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C1 C2 C3 113.0(6) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 114.3(5) . . ?
C4 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
C5 C4 C3 115.3(5) . . ?
C5 C4 H4A 108.5 . . ?
C3 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C3 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
C4 C5 C6 111.1(5) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C7 C6 C5 113.6(4) . . ?
C7 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 119.0(4) . . ?
C6 C7 H7A 107.6 . . ?
C8 C7 H7A 107.6 . . ?
C6 C7 H7B 107.6 . . ?
C8 C7 H7B 107.6 . . ?
H7A C7 H7B 107.0 . . ?
C15 C8 C7 127.6(3) . . ?
C15 C8 S1 112.1(3) . . ?
C7 C8 S1 120.4(3) . . ?
C10 C9 C14 122.0(4) . . ?
C10 C9 S1 127.2(3) . . ?
C14 C9 S1 110.7(2) . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10A 120.7 . . ?
C9 C10 H10A 120.7 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 120.3(4) . . ?
C12 C13 H13A 119.9 . . ?
C14 C13 H13A 119.9 . . ?
C13 C14 C9 117.5(3) . . ?
C13 C14 C15 130.9(3) . . ?
C9 C14 C15 111.6(3) . . ?
C8 C15 C14 113.4(3) . . ?
C8 C15 C16 121.2(3) . . ?
C14 C15 C16 125.3(3) . . ?
C20 C16 C15 128.5(3) . . ?
C20 C16 C17 111.2(3) . . ?
C15 C16 C17 120.0(3) . . ?
F2 C17 F1 105.4(4) . . ?
F2 C17 C16 113.8(4) . . ?
F1 C17 C16 111.3(4) . . ?
F2 C17 C18 112.7(4) . . ?
F1 C17 C18 109.7(4) . . ?
C16 C17 C18 103.9(3) . . ?
F3 C18 F4 104.0(5) . . ?
F3 C18 C19 119.1(5) . . ?
F4 C18 C19 104.8(4) . . ?
F3 C18 C17 116.3(4) . . ?
F4 C18 C17 104.6(4) . . ?
C19 C18 C17 106.4(3) . . ?
F5 C19 F6 103.1(4) . . ?
F5 C19 C18 116.9(4) . . ?
F6 C19 C18 105.7(4) . . ?
F5 C19 C20 113.5(3) . . ?
F6 C19 C20 111.8(4) . . ?
C18 C19 C20 105.7(3) . . ?
C16 C20 C21 130.0(3) . . ?
C16 C20 C19 109.8(3) . . ?
C21 C20 C19 120.1(3) . . ?
C28 C21 C22 112.5(3) . . ?
C28 C21 C20 121.3(3) . . ?
C22 C21 C20 125.8(3) . . ?
C27 C22 C23 117.8(4) . . ?
C27 C22 C21 112.2(3) . . ?
C23 C22 C21 129.9(4) . . ?
C24 C23 C22 118.9(5) . . ?
C24 C23 H23A 120.5 . . ?
C22 C23 H23A 120.5 . . ?
C23 C24 C25 121.7(5) . . ?
C23 C24 H24A 119.1 . . ?
C25 C24 H24A 119.1 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C25 C26 C27 118.9(5) . . ?
C25 C26 H26A 120.6 . . ?
C27 C26 H26A 120.6 . . ?
C22 C27 C26 121.7(4) . . ?
C22 C27 S2 111.6(3) . . ?
C26 C27 S2 126.8(4) . . ?
C21 C28 C29 127.7(3) . . ?
C21 C28 S2 111.6(3) . . ?
C29 C28 S2 120.7(3) . . ?
C30 C29 C28 117.9(4) . . ?
C30 C29 H29A 107.8 . . ?
C28 C29 H29A 107.8 . . ?
C30 C29 H29B 107.8 . . ?
C28 C29 H29B 107.8 . . ?
H29A C29 H29B 107.2 . . ?
C29 C30 C31 111.5(4) . . ?
C29 C30 H30A 109.3 . . ?
C31 C30 H30A 109.3 . . ?
C29 C30 H30B 109.3 . . ?
C31 C30 H30B 109.3 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C30 117.7(5) . . ?
C32 C31 H31A 107.9 . . ?
C30 C31 H31A 107.9 . . ?
C32 C31 H31B 107.9 . . ?
C30 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
C31 C32 C33 118.4(6) . . ?
C31 C32 H32A 107.7 . . ?
C33 C32 H32A 107.7 . . ?
C31 C32 H32B 107.7 . . ?
C33 C32 H32B 107.7 . . ?
H32A C32 H32B 107.1 . . ?
C34 C33 C32 120.7(8) . . ?
C34 C33 H33A 107.2 . . ?
C32 C33 H33A 107.2 . . ?
C34 C33 H33B 107.2 . . ?
C32 C33 H33B 107.2 . . ?
H33A C33 H33B 106.8 . . ?
C33 C34 C35 119.5(10) . . ?
C33 C34 H34A 107.4 . . ?
C35 C34 H34A 107.4 . . ?
C33 C34 H34B 107.4 . . ?
C35 C34 H34B 107.4 . . ?
H34A C34 H34B 107.0 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
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 C9 1.725(4) . ?
S1 C8 1.734(3) . ?
S2 C27 1.728(4) . ?
S2 C28 1.746(4) . ?
F1 C17 1.335(5) . ?
F2 C17 1.330(5) . ?
F3 C18 1.265(5) . ?
F4 C18 1.401(7) . ?
F5 C19 1.293(5) . ?
F6 C19 1.389(6) . ?
C1 C2 1.473(8) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.478(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.473(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.464(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.503(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.436(6) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.499(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C15 1.352(5) . ?
C9 C10 1.393(5) . ?
C9 C14 1.415(5) . ?
C10 C11 1.349(6) . ?
C10 H10A 0.9300 . ?
C11 C12 1.399(7) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(6) . ?
C12 H12A 0.9300 . ?
C13 C14 1.389(5) . ?
C13 H13A 0.9300 . ?
C14 C15 1.435(5) . ?
C15 C16 1.488(4) . ?
C16 C20 1.338(5) . ?
C16 C17 1.506(6) . ?
C17 C18 1.516(6) . ?
C18 C19 1.473(6) . ?
C19 C20 1.505(5) . ?
C20 C21 1.461(5) . ?
C21 C28 1.360(5) . ?
C21 C22 1.461(5) . ?
C22 C27 1.377(5) . ?
C22 C23 1.411(5) . ?
C23 C24 1.360(7) . ?
C23 H23A 0.9300 . ?
C24 C25 1.366(7) . ?
C24 H24A 0.9300 . ?
C25 C26 1.337(7) . ?
C25 H25A 0.9300 . ?
C26 C27 1.393(6) . ?
C26 H26A 0.9300 . ?
C28 C29 1.481(5) . ?
C29 C30 1.479(6) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.528(6) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.431(7) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.456(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.379(11) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.404(10) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
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
C1 C2 C3 C4 -178.6(6) . . . . ?
C2 C3 C4 C5 179.7(6) . . . . ?
C3 C4 C5 C6 177.4(5) . . . . ?
C4 C5 C6 C7 169.4(5) . . . . ?
C5 C6 C7 C8 174.6(5) . . . . ?
C6 C7 C8 C15 -165.2(5) . . . . ?
C6 C7 C8 S1 15.0(7) . . . . ?
C9 S1 C8 C15 -0.5(3) . . . . ?
C9 S1 C8 C7 179.3(4) . . . . ?
C8 S1 C9 C10 -176.7(4) . . . . ?
C8 S1 C9 C14 0.0(3) . . . . ?
C14 C9 C10 C11 1.3(6) . . . . ?
S1 C9 C10 C11 177.6(4) . . . . ?
C9 C10 C11 C12 -2.5(7) . . . . ?
C10 C11 C12 C13 3.7(7) . . . . ?
C11 C12 C13 C14 -3.6(7) . . . . ?
C12 C13 C14 C9 2.4(6) . . . . ?
C12 C13 C14 C15 -175.9(4) . . . . ?
C10 C9 C14 C13 -1.3(6) . . . . ?
S1 C9 C14 C13 -178.1(3) . . . . ?
C10 C9 C14 C15 177.4(4) . . . . ?
S1 C9 C14 C15 0.5(4) . . . . ?
C7 C8 C15 C14 -178.9(4) . . . . ?
S1 C8 C15 C14 0.9(4) . . . . ?
C7 C8 C15 C16 5.4(7) . . . . ?
S1 C8 C15 C16 -174.8(3) . . . . ?
C13 C14 C15 C8 177.5(4) . . . . ?
C9 C14 C15 C8 -0.9(5) . . . . ?
C13 C14 C15 C16 -7.0(6) . . . . ?
C9 C14 C15 C16 174.6(3) . . . . ?
C8 C15 C16 C20 -67.4(5) . . . . ?
C14 C15 C16 C20 117.4(4) . . . . ?
C8 C15 C16 C17 106.3(4) . . . . ?
C14 C15 C16 C17 -68.9(5) . . . . ?
C20 C16 C17 F2 -131.7(4) . . . . ?
C15 C16 C17 F2 53.5(5) . . . . ?
C20 C16 C17 F1 109.3(4) . . . . ?
C15 C16 C17 F1 -65.5(5) . . . . ?
C20 C16 C17 C18 -8.7(5) . . . . ?
C15 C16 C17 C18 176.5(4) . . . . ?
F2 C17 C18 F3 -85.1(7) . . . . ?
F1 C17 C18 F3 32.1(7) . . . . ?
C16 C17 C18 F3 151.2(5) . . . . ?
F2 C17 C18 F4 29.0(5) . . . . ?
F1 C17 C18 F4 146.1(4) . . . . ?
C16 C17 C18 F4 -94.8(4) . . . . ?
F2 C17 C18 C19 139.6(4) . . . . ?
F1 C17 C18 C19 -103.2(5) . . . . ?
C16 C17 C18 C19 15.9(5) . . . . ?
F3 C18 C19 F5 81.6(7) . . . . ?
F4 C18 C19 F5 -34.0(5) . . . . ?
C17 C18 C19 F5 -144.5(4) . . . . ?
F3 C18 C19 F6 -32.3(6) . . . . ?
F4 C18 C19 F6 -148.0(4) . . . . ?
C17 C18 C19 F6 101.5(4) . . . . ?
F3 C18 C19 C20 -151.0(5) . . . . ?
F4 C18 C19 C20 93.4(4) . . . . ?
C17 C18 C19 C20 -17.1(5) . . . . ?
C15 C16 C20 C21 -9.2(6) . . . . ?
C17 C16 C20 C21 176.6(4) . . . . ?
C15 C16 C20 C19 172.2(4) . . . . ?
C17 C16 C20 C19 -1.9(5) . . . . ?
F5 C19 C20 C16 141.5(4) . . . . ?
F6 C19 C20 C16 -102.4(4) . . . . ?
C18 C19 C20 C16 12.2(5) . . . . ?
F5 C19 C20 C21 -37.2(6) . . . . ?
F6 C19 C20 C21 78.9(4) . . . . ?
C18 C19 C20 C21 -166.5(4) . . . . ?
C16 C20 C21 C28 -66.6(5) . . . . ?
C19 C20 C21 C28 111.8(4) . . . . ?
C16 C20 C21 C22 121.0(4) . . . . ?
C19 C20 C21 C22 -60.6(5) . . . . ?
C28 C21 C22 C27 -0.6(4) . . . . ?
C20 C21 C22 C27 172.4(3) . . . . ?
C28 C21 C22 C23 177.2(3) . . . . ?
C20 C21 C22 C23 -9.8(5) . . . . ?
C27 C22 C23 C24 -2.2(6) . . . . ?
C21 C22 C23 C24 -179.9(4) . . . . ?
C22 C23 C24 C25 1.0(7) . . . . ?
C23 C24 C25 C26 0.8(8) . . . . ?
C24 C25 C26 C27 -1.3(8) . . . . ?
C23 C22 C27 C26 1.7(5) . . . . ?
C21 C22 C27 C26 179.8(3) . . . . ?
C23 C22 C27 S2 -178.5(3) . . . . ?
C21 C22 C27 S2 -0.4(4) . . . . ?
C25 C26 C27 C22 0.0(7) . . . . ?
C25 C26 C27 S2 -179.7(4) . . . . ?
C28 S2 C27 C22 1.0(3) . . . . ?
C28 S2 C27 C26 -179.3(4) . . . . ?
C22 C21 C28 C29 -179.7(3) . . . . ?
C20 C21 C28 C29 6.9(5) . . . . ?
C22 C21 C28 S2 1.3(3) . . . . ?
C20 C21 C28 S2 -172.1(2) . . . . ?
C27 S2 C28 C21 -1.3(3) . . . . ?
C27 S2 C28 C29 179.6(3) . . . . ?
C21 C28 C29 C30 -162.1(4) . . . . ?
S2 C28 C29 C30 16.8(5) . . . . ?
C28 C29 C30 C31 176.8(4) . . . . ?
C29 C30 C31 C32 -174.0(6) . . . . ?
C30 C31 C32 C33 172.3(8) . . . . ?
C31 C32 C33 C34 -154.9(11) . . . . ?
C32 C33 C34 C35 180.0(11) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 25939992
