#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/03/7200377.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_7200377
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 O4 S2'
_chemical_formula_weight         700.77
_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                112.5730(10)
_cell_angle_beta                 97.2540(10)
_cell_angle_gamma                98.2730(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7844(2)
_cell_length_b                   12.9936(2)
_cell_length_c                   14.1194(2)
_cell_measurement_reflns_used    7137
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.63
_cell_volume                     1771.92(5)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34163
_diffrn_reflns_theta_full        28.36
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  0.9537
_exptl_absorpt_correction_T_min  0.9084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.232
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         8744
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1000
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1447P)²+1.0910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2366
_refine_ls_wR_factor_ref         0.2601
_reflns_number_gt                6295
_reflns_number_total             8744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814040e.txt
_cod_data_source_block           HBTFO4
_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_sg_symbol_H-M      P-1
_cod_database_code               7200377
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 1.06177(7) 0.84575(6) 0.09719(6) 0.0496(2) Uani 1 1 d . . .
S2 S 0.74308(7) 0.92553(7) 0.46817(6) 0.0573(2) Uani 1 1 d . . .
F1 F 0.9022(3) 0.4676(2) 0.0501(3) 0.1116(11) Uani 1 1 d . . .
F2 F 0.7074(3) 0.4560(2) -0.00870(18) 0.1098(10) Uani 1 1 d . . .
F3 F 0.8573(4) 0.4250(3) 0.2045(3) 0.1182(10) Uani 1 1 d . . .
F4 F 0.6783(3) 0.33667(18) 0.1031(2) 0.1055(10) Uani 1 1 d . . .
F5 F 0.7162(3) 0.5238(2) 0.3204(2) 0.1101(10) Uani 1 1 d . . .
F6 F 0.5664(2) 0.5044(2) 0.1979(3) 0.1102(10) Uani 1 1 d . . .
O1 O 1.1662(2) 0.8030(2) 0.0534(2) 0.0694(7) Uani 1 1 d . . .
O2 O 1.0830(3) 0.9648(2) 0.1613(2) 0.0753(7) Uani 1 1 d . . .
O3 O 0.8440(2) 1.0215(2) 0.4924(2) 0.0793(8) Uani 1 1 d . . .
O4 O 0.6824(3) 0.9206(3) 0.55131(19) 0.0817(8) Uani 1 1 d . . .
C1 C 1.4940(7) 0.6904(7) 0.6214(5) 0.139(3) Uani 1 1 d D . .
H1B H 1.4594 0.7046 0.6835 0.209 Uiso 1 1 calc R . .
H1C H 1.5576 0.7556 0.6318 0.209 Uiso 1 1 calc R . .
H1D H 1.5322 0.6250 0.6064 0.209 Uiso 1 1 calc R . .
C2 C 1.3883(8) 0.6683(9) 0.5308(6) 0.166(3) Uani 1 1 d D . .
H2B H 1.3214 0.6067 0.5256 0.199 Uiso 1 1 calc R . .
H2C H 1.3522 0.7358 0.5467 0.199 Uiso 1 1 calc R . .
C3 C 1.4219(10) 0.6408(9) 0.4354(6) 0.184(4) Uani 1 1 d D . .
H3B H 1.4624 0.5759 0.4219 0.221 Uiso 1 1 calc R . .
H3C H 1.4861 0.7041 0.4404 0.221 Uiso 1 1 calc R . .
C4 C 1.3149(8) 0.6115(6) 0.3385(5) 0.146(3) Uani 1 1 d D . .
H4B H 1.3526 0.5917 0.2766 0.176 Uiso 1 1 calc R . .
H4C H 1.2528 0.5451 0.3298 0.176 Uiso 1 1 calc R . .
C5 C 1.2487(5) 0.7039(4) 0.3456(4) 0.0924(14) Uani 1 1 d D . .
H5A H 1.3118 0.7736 0.3659 0.111 Uiso 1 1 calc R . .
H5B H 1.1993 0.7151 0.4003 0.111 Uiso 1 1 calc R . .
C6 C 1.1596(5) 0.6828(4) 0.2444(3) 0.0880(13) Uani 1 1 d D . .
H6A H 1.2094 0.6802 0.1912 0.106 Uiso 1 1 calc R . .
H6B H 1.1011 0.6097 0.2198 0.106 Uiso 1 1 calc R . .
C7 C 1.0849(3) 0.7748(3) 0.2603(2) 0.0573(7) Uani 1 1 d D . .
H7A H 1.0328 0.7742 0.3114 0.069 Uiso 1 1 calc R . .
H7B H 1.1445 0.8478 0.2896 0.069 Uiso 1 1 calc R . .
C8 C 1.0003(3) 0.7654(2) 0.1646(2) 0.0447(6) Uani 1 1 d . . .
C9 C 0.9213(3) 0.7988(3) 0.0011(2) 0.0489(6) Uani 1 1 d . . .
C10 C 0.8964(4) 0.8338(3) -0.0788(3) 0.0643(8) Uani 1 1 d . . .
H10A H 0.9567 0.8860 -0.0883 0.077 Uiso 1 1 calc R . .
C11 C 0.7770(4) 0.7871(4) -0.1445(3) 0.0785(11) Uani 1 1 d . . .
H11A H 0.7561 0.8084 -0.1993 0.094 Uiso 1 1 calc R . .
C12 C 0.6896(4) 0.7103(4) -0.1296(3) 0.0814(12) Uani 1 1 d . . .
H12A H 0.6107 0.6794 -0.1753 0.098 Uiso 1 1 calc R . .
C13 C 0.7160(3) 0.6772(3) -0.0475(3) 0.0638(9) Uani 1 1 d . . .
H13A H 0.6551 0.6260 -0.0375 0.077 Uiso 1 1 calc R . .
C14 C 0.8348(3) 0.7222(2) 0.0189(2) 0.0472(6) Uani 1 1 d . . .
C15 C 0.8832(3) 0.7046(2) 0.1136(2) 0.0421(5) Uani 1 1 d . . .
C16 C 0.8108(3) 0.6204(2) 0.1444(2) 0.0428(6) Uani 1 1 d . . .
C17 C 0.7977(3) 0.4939(3) 0.0808(2) 0.0571(8) Uani 1 1 d . . .
C18 C 0.7496(4) 0.4384(3) 0.1481(3) 0.0746(11) Uani 1 1 d . . .
C19 C 0.6937(3) 0.5269(3) 0.2268(3) 0.0592(8) Uani 1 1 d . . .
C20 C 0.7536(2) 0.6381(2) 0.2257(2) 0.0436(6) Uani 1 1 d . . .
C21 C 0.7347(2) 0.7460(2) 0.3035(2) 0.0446(6) Uani 1 1 d . . .
C22 C 0.6351(3) 0.8041(2) 0.2750(2) 0.0483(6) Uani 1 1 d . . .
C23 C 0.5507(3) 0.7693(3) 0.1813(3) 0.0611(8) Uani 1 1 d . . .
H23A H 0.5534 0.7031 0.1248 0.073 Uiso 1 1 calc R . .
C24 C 0.4631(3) 0.8329(4) 0.1722(3) 0.0740(10) Uani 1 1 d . . .
H24A H 0.4080 0.8112 0.1084 0.089 Uiso 1 1 calc R . .
C25 C 0.4556(4) 0.9301(4) 0.2577(3) 0.0748(10) Uani 1 1 d . . .
H25A H 0.3928 0.9704 0.2512 0.090 Uiso 1 1 calc R . .
C26 C 0.5397(3) 0.9672(3) 0.3514(3) 0.0655(9) Uani 1 1 d . . .
H26A H 0.5369 1.0334 0.4081 0.079 Uiso 1 1 calc R . .
C27 C 0.6285(3) 0.9023(3) 0.3583(2) 0.0538(7) Uani 1 1 d . . .
C28 C 0.7974(3) 0.7970(2) 0.4040(2) 0.0489(6) Uani 1 1 d . . .
C29 C 0.9005(3) 0.7678(3) 0.4628(2) 0.0563(7) Uani 1 1 d D . .
H29A H 0.9728 0.8320 0.4924 0.068 Uiso 1 1 calc R . .
H29B H 0.9285 0.7038 0.4141 0.068 Uiso 1 1 calc R . .
C30 C 0.8615(4) 0.7371(4) 0.5516(3) 0.0788(11) Uani 1 1 d D . .
H30A H 0.8291 0.7989 0.5990 0.095 Uiso 1 1 calc R . .
H30B H 0.7939 0.6692 0.5224 0.095 Uiso 1 1 calc R . .
C31 C 0.9771(6) 0.7161(6) 0.6126(4) 0.121(2) Uani 1 1 d D . .
H31A H 1.0197 0.6656 0.5635 0.146 Uiso 1 1 calc R . .
H31B H 0.9472 0.6787 0.6557 0.146 Uiso 1 1 calc R . .
C32 C 1.0758(6) 0.8310(6) 0.6846(5) 0.1147(18) Uani 1 1 d D . .
H32A H 1.1136 0.8602 0.6388 0.138 Uiso 1 1 calc R . .
H32B H 1.0272 0.8852 0.7221 0.138 Uiso 1 1 calc R . .
C33 C 1.1818(9) 0.8321(7) 0.7627(5) 0.150(3) Uani 1 1 d D . .
H33A H 1.2396 0.7886 0.7254 0.180 Uiso 1 1 calc R . .
H33B H 1.1465 0.7927 0.8025 0.180 Uiso 1 1 calc R . .
C34 C 1.2600(7) 0.9490(8) 0.8400(8) 0.155(3) Uani 1 1 d D . .
H34A H 1.2997 0.9865 0.8005 0.186 Uiso 1 1 calc R . .
H34B H 1.2015 0.9942 0.8741 0.186 Uiso 1 1 calc R . .
C35 C 1.3544(12) 0.9507(9) 0.9167(8) 0.203(4) Uani 1 1 d D . .
H35A H 1.3916 1.0282 0.9642 0.305 Uiso 1 1 calc R . .
H35B H 1.4193 0.9148 0.8850 0.305 Uiso 1 1 calc R . .
H35C H 1.3179 0.9102 0.9544 0.305 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
O2 S1 O1 117.52(17) . . ?
O2 S1 C9 111.79(16) . . ?
O1 S1 C9 111.19(15) . . ?
O2 S1 C8 110.28(15) . . ?
O1 S1 C8 110.02(14) . . ?
C9 S1 C8 93.46(13) . . ?
O3 S2 O4 117.64(17) . . ?
O3 S2 C27 111.87(18) . . ?
O4 S2 C27 110.54(16) . . ?
O3 S2 C28 109.32(15) . . ?
O4 S2 C28 111.06(17) . . ?
C27 S2 C28 93.87(14) . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1D 109.5 . . ?
H1B C1 H1D 109.5 . . ?
H1C C1 H1D 109.5 . . ?
C3 C2 C1 116.2(7) . . ?
C3 C2 H2B 108.2 . . ?
C1 C2 H2B 108.2 . . ?
C3 C2 H2C 108.2 . . ?
C1 C2 H2C 108.2 . . ?
H2B C2 H2C 107.4 . . ?
C2 C3 C4 118.2(8) . . ?
C2 C3 H3B 107.8 . . ?
C4 C3 H3B 107.8 . . ?
C2 C3 H3C 107.8 . . ?
C4 C3 H3C 107.8 . . ?
H3B C3 H3C 107.1 . . ?
C5 C4 C3 114.1(6) . . ?
C5 C4 H4B 108.7 . . ?
C3 C4 H4B 108.7 . . ?
C5 C4 H4C 108.7 . . ?
C3 C4 H4C 108.7 . . ?
H4B C4 H4C 107.6 . . ?
C4 C5 C6 114.0(4) . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C4 C5 H5B 108.7 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C5 111.1(3) . . ?
C7 C6 H6A 109.4 . . ?
C5 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
C5 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
C8 C7 C6 115.2(3) . . ?
C8 C7 H7A 108.5 . . ?
C6 C7 H7A 108.5 . . ?
C8 C7 H7B 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C15 C8 C7 133.1(3) . . ?
C15 C8 S1 109.8(2) . . ?
C7 C8 S1 117.1(2) . . ?
C10 C9 C14 123.9(3) . . ?
C10 C9 S1 126.6(3) . . ?
C14 C9 S1 109.4(2) . . ?
C9 C10 C11 116.7(3) . . ?
C9 C10 H10A 121.7 . . ?
C11 C10 H10A 121.7 . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11A 119.6 . . ?
C10 C11 H11A 119.6 . . ?
C11 C12 C13 121.5(3) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C14 C13 C12 118.7(3) . . ?
C14 C13 H13A 120.6 . . ?
C12 C13 H13A 120.6 . . ?
C9 C14 C13 118.3(3) . . ?
C9 C14 C15 112.8(2) . . ?
C13 C14 C15 128.8(3) . . ?
C8 C15 C16 122.9(2) . . ?
C8 C15 C14 114.4(2) . . ?
C16 C15 C14 122.5(2) . . ?
C20 C16 C15 129.3(2) . . ?
C20 C16 C17 110.6(2) . . ?
C15 C16 C17 120.1(2) . . ?
F1 C17 F2 105.4(3) . . ?
F1 C17 C18 114.8(3) . . ?
F2 C17 C18 107.5(3) . . ?
F1 C17 C16 113.3(3) . . ?
F2 C17 C16 111.0(3) . . ?
C18 C17 C16 104.8(2) . . ?
F4 C18 F3 103.9(3) . . ?
F4 C18 C17 118.6(3) . . ?
F3 C18 C17 106.3(3) . . ?
F4 C18 C19 115.4(3) . . ?
F3 C18 C19 106.5(3) . . ?
C17 C18 C19 105.2(3) . . ?
F5 C19 F6 105.6(3) . . ?
F5 C19 C20 113.9(3) . . ?
F6 C19 C20 111.4(3) . . ?
F5 C19 C18 111.3(3) . . ?
F6 C19 C18 110.3(3) . . ?
C20 C19 C18 104.5(2) . . ?
C16 C20 C21 129.3(3) . . ?
C16 C20 C19 110.7(2) . . ?
C21 C20 C19 119.7(2) . . ?
C28 C21 C20 124.8(3) . . ?
C28 C21 C22 114.9(2) . . ?
C20 C21 C22 120.2(2) . . ?
C23 C22 C27 119.2(3) . . ?
C23 C22 C21 128.5(3) . . ?
C27 C22 C21 112.3(3) . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23A 120.2 . . ?
C22 C23 H23A 120.2 . . ?
C23 C24 C25 120.5(4) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 H25A 119.5 . . ?
C24 C25 H25A 119.5 . . ?
C25 C26 C27 117.4(3) . . ?
C25 C26 H26A 121.3 . . ?
C27 C26 H26A 121.3 . . ?
C22 C27 C26 122.4(3) . . ?
C22 C27 S2 110.1(2) . . ?
C26 C27 S2 127.5(3) . . ?
C21 C28 C29 131.8(3) . . ?
C21 C28 S2 108.8(2) . . ?
C29 C28 S2 119.3(2) . . ?
C28 C29 C30 114.3(3) . . ?
C28 C29 H29A 108.7 . . ?
C30 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
C30 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C31 C30 C29 110.5(3) . . ?
C31 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 111.8(5) . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
C32 C31 H31B 109.3 . . ?
H31A C31 H31B 107.9 . . ?
C33 C32 C31 120.3(6) . . ?
C33 C32 H32A 107.2 . . ?
C31 C32 H32A 107.2 . . ?
C33 C32 H32B 107.2 . . ?
C31 C32 H32B 107.2 . . ?
H32A C32 H32B 106.9 . . ?
C32 C33 C34 116.7(6) . . ?
C32 C33 H33A 108.1 . . ?
C34 C33 H33A 108.1 . . ?
C32 C33 H33B 108.1 . . ?
C34 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C35 C34 C33 116.8(8) . . ?
C35 C34 H34A 108.1 . . ?
C33 C34 H34A 108.1 . . ?
C35 C34 H34B 108.1 . . ?
C33 C34 H34B 108.1 . . ?
H34A C34 H34B 107.3 . . ?
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 O2 1.427(3) . ?
S1 O1 1.432(3) . ?
S1 C9 1.758(3) . ?
S1 C8 1.777(3) . ?
S2 O3 1.430(3) . ?
S2 O4 1.432(3) . ?
S2 C27 1.753(3) . ?
S2 C28 1.791(3) . ?
F1 C17 1.302(4) . ?
F2 C17 1.365(4) . ?
F3 C18 1.395(6) . ?
F4 C18 1.296(4) . ?
F5 C19 1.329(4) . ?
F6 C19 1.337(4) . ?
C1 C2 1.507(8) . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 H1D 0.9600 . ?
C2 C3 1.365(10) . ?
C2 H2B 0.9700 . ?
C2 H2C 0.9700 . ?
C3 C4 1.556(9) . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
C4 C5 1.461(7) . ?
C4 H4B 0.9700 . ?
C4 H4C 0.9700 . ?
C5 C6 1.523(5) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 C7 1.498(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.484(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C15 1.335(4) . ?
C9 C10 1.379(4) . ?
C9 C14 1.381(4) . ?
C10 C11 1.389(5) . ?
C10 H10A 0.9300 . ?
C11 C12 1.367(6) . ?
C11 H11A 0.9300 . ?
C12 C13 1.394(5) . ?
C12 H12A 0.9300 . ?
C13 C14 1.387(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.485(4) . ?
C15 C16 1.483(4) . ?
C16 C20 1.330(4) . ?
C16 C17 1.515(4) . ?
C17 C18 1.495(5) . ?
C18 C19 1.519(5) . ?
C19 C20 1.503(4) . ?
C20 C21 1.472(4) . ?
C21 C28 1.349(4) . ?
C21 C22 1.497(4) . ?
C22 C23 1.378(4) . ?
C22 C27 1.383(4) . ?
C23 C24 1.367(5) . ?
C23 H23A 0.9300 . ?
C24 C25 1.394(6) . ?
C24 H24A 0.9300 . ?
C25 C26 1.374(5) . ?
C25 H25A 0.9300 . ?
C26 C27 1.382(5) . ?
C26 H26A 0.9300 . ?
C28 C29 1.483(4) . ?
C29 C30 1.542(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.542(7) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.581(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.479(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.528(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.381(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 177.1(8) . . . . ?
C2 C3 C4 C5 60.2(13) . . . . ?
C3 C4 C5 C6 170.6(7) . . . . ?
C4 C5 C6 C7 174.1(6) . . . . ?
C5 C6 C7 C8 176.8(4) . . . . ?
C6 C7 C8 C15 82.0(5) . . . . ?
C6 C7 C8 S1 -95.9(4) . . . . ?
O2 S1 C8 C15 117.0(2) . . . . ?
O1 S1 C8 C15 -111.7(2) . . . . ?
C9 S1 C8 C15 2.3(2) . . . . ?
O2 S1 C8 C7 -64.5(3) . . . . ?
O1 S1 C8 C7 66.7(3) . . . . ?
C9 S1 C8 C7 -179.3(2) . . . . ?
O2 S1 C9 C10 62.5(4) . . . . ?
O1 S1 C9 C10 -71.0(3) . . . . ?
C8 S1 C9 C10 176.0(3) . . . . ?
O2 S1 C9 C14 -115.6(2) . . . . ?
O1 S1 C9 C14 110.9(2) . . . . ?
C8 S1 C9 C14 -2.1(2) . . . . ?
C14 C9 C10 C11 -0.5(6) . . . . ?
S1 C9 C10 C11 -178.4(3) . . . . ?
C9 C10 C11 C12 -0.1(6) . . . . ?
C10 C11 C12 C13 1.0(7) . . . . ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C10 C9 C14 C13 0.3(5) . . . . ?
S1 C9 C14 C13 178.5(3) . . . . ?
C10 C9 C14 C15 -176.7(3) . . . . ?
S1 C9 C14 C15 1.5(3) . . . . ?
C12 C13 C14 C9 0.6(5) . . . . ?
C12 C13 C14 C15 177.0(4) . . . . ?
C7 C8 C15 C16 -3.9(5) . . . . ?
S1 C8 C15 C16 174.1(2) . . . . ?
C7 C8 C15 C14 -179.9(3) . . . . ?
S1 C8 C15 C14 -1.8(3) . . . . ?
C9 C14 C15 C8 0.2(4) . . . . ?
C13 C14 C15 C8 -176.3(3) . . . . ?
C9 C14 C15 C16 -175.8(3) . . . . ?
C13 C14 C15 C16 7.7(5) . . . . ?
C8 C15 C16 C20 73.4(4) . . . . ?
C14 C15 C16 C20 -111.0(3) . . . . ?
C8 C15 C16 C17 -104.7(3) . . . . ?
C14 C15 C16 C17 70.9(4) . . . . ?
C20 C16 C17 F1 -138.0(3) . . . . ?
C15 C16 C17 F1 40.4(4) . . . . ?
C20 C16 C17 F2 103.7(3) . . . . ?
C15 C16 C17 F2 -77.9(3) . . . . ?
C20 C16 C17 C18 -12.1(4) . . . . ?
C15 C16 C17 C18 166.3(3) . . . . ?
F1 C17 C18 F4 -84.8(5) . . . . ?
F2 C17 C18 F4 32.1(5) . . . . ?
C16 C17 C18 F4 150.3(4) . . . . ?
F1 C17 C18 F3 31.6(4) . . . . ?
F2 C17 C18 F3 148.5(3) . . . . ?
C16 C17 C18 F3 -93.4(3) . . . . ?
F1 C17 C18 C19 144.3(3) . . . . ?
F2 C17 C18 C19 -98.8(3) . . . . ?
C16 C17 C18 C19 19.3(4) . . . . ?
F4 C18 C19 F5 84.2(5) . . . . ?
F3 C18 C19 F5 -30.5(4) . . . . ?
C17 C18 C19 F5 -143.0(3) . . . . ?
F4 C18 C19 F6 -32.6(5) . . . . ?
F3 C18 C19 F6 -147.3(3) . . . . ?
C17 C18 C19 F6 100.1(4) . . . . ?
F4 C18 C19 C20 -152.5(4) . . . . ?
F3 C18 C19 C20 92.8(3) . . . . ?
C17 C18 C19 C20 -19.7(4) . . . . ?
C15 C16 C20 C21 6.4(5) . . . . ?
C17 C16 C20 C21 -175.3(3) . . . . ?
C15 C16 C20 C19 -178.9(3) . . . . ?
C17 C16 C20 C19 -0.7(4) . . . . ?
F5 C19 C20 C16 134.6(3) . . . . ?
F6 C19 C20 C16 -106.2(3) . . . . ?
C18 C19 C20 C16 12.9(4) . . . . ?
F5 C19 C20 C21 -50.2(4) . . . . ?
F6 C19 C20 C21 69.1(4) . . . . ?
C18 C19 C20 C21 -171.8(3) . . . . ?
C16 C20 C21 C28 -107.8(4) . . . . ?
C19 C20 C21 C28 77.9(4) . . . . ?
C16 C20 C21 C22 75.6(4) . . . . ?
C19 C20 C21 C22 -98.6(3) . . . . ?
C28 C21 C22 C23 -175.6(3) . . . . ?
C20 C21 C22 C23 1.2(5) . . . . ?
C28 C21 C22 C27 1.5(4) . . . . ?
C20 C21 C22 C27 178.4(3) . . . . ?
C27 C22 C23 C24 0.6(5) . . . . ?
C21 C22 C23 C24 177.6(3) . . . . ?
C22 C23 C24 C25 -2.2(6) . . . . ?
C23 C24 C25 C26 3.1(7) . . . . ?
C24 C25 C26 C27 -2.1(6) . . . . ?
C23 C22 C27 C26 0.3(5) . . . . ?
C21 C22 C27 C26 -177.1(3) . . . . ?
C23 C22 C27 S2 178.7(2) . . . . ?
C21 C22 C27 S2 1.2(3) . . . . ?
C25 C26 C27 C22 0.5(5) . . . . ?
C25 C26 C27 S2 -177.6(3) . . . . ?
O3 S2 C27 C22 110.0(3) . . . . ?
O4 S2 C27 C22 -116.9(3) . . . . ?
C28 S2 C27 C22 -2.7(2) . . . . ?
O3 S2 C27 C26 -71.8(4) . . . . ?
O4 S2 C27 C26 61.4(4) . . . . ?
C28 S2 C27 C26 175.6(3) . . . . ?
C20 C21 C28 C29 3.3(5) . . . . ?
C22 C21 C28 C29 180.0(3) . . . . ?
C20 C21 C28 S2 179.9(2) . . . . ?
C22 C21 C28 S2 -3.4(3) . . . . ?
O3 S2 C28 C21 -111.3(2) . . . . ?
O4 S2 C28 C21 117.2(2) . . . . ?
C27 S2 C28 C21 3.5(2) . . . . ?
O3 S2 C28 C29 65.8(3) . . . . ?
O4 S2 C28 C29 -65.6(3) . . . . ?
C27 S2 C28 C29 -179.4(2) . . . . ?
C21 C28 C29 C30 -115.5(4) . . . . ?
S2 C28 C29 C30 68.2(4) . . . . ?
C28 C29 C30 C31 -176.2(4) . . . . ?
C29 C30 C31 C32 73.3(5) . . . . ?
C30 C31 C32 C33 169.7(5) . . . . ?
C31 C32 C33 C34 -170.9(7) . . . . ?
C32 C33 C34 C35 176.4(8) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653546
