#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/31/4023156.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_4023156
loop_
_publ_author_name
'Takahiro Tsuchiya'
'Yosuke Okada'
'Toshio Shimizu'
'Kazunori Hirabayashi'
'Nobumasa Kamigata'
_publ_section_title
;
 Molecular Transformations of Unsaturated Thiacrown Ethers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              76
_journal_page_last               80
_journal_paper_doi               10.1021/jo701757s
_journal_volume                  73
_journal_year                    2008
_chemical_formula_sum            'C12 H12 S6'
_chemical_formula_weight         348.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_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                100.96
_cell_angle_beta                 101.06
_cell_angle_gamma                100.08
_cell_formula_units_Z            4
_cell_length_a                   9.121
_cell_length_b                   9.651
_cell_length_c                   18.764
_cell_measurement_temperature    293(2)
_cell_volume                     1552.6
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            9787
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.860
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.90(7)
_refine_ls_extinction_coef       0.0000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         7351
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          7.396
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0288P)²+2.2992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0803
_reflns_number_gt                6906
_reflns_number_total             7351
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo701757s-File005.cif
_cod_data_source_block           Compound_7
_cod_database_code               4023156
loop_
_symmetry_equiv_pos_as_xyz
'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 -0.52433(17) 0.05569(16) -0.15553(11) 0.0479(4) Uani 1 1 d . A 1
S2 S -0.46917(15) 0.41590(14) -0.18803(9) 0.0347(3) Uani 1 1 d . A 1
S3 S -0.25276(16) 0.66646(15) -0.23049(9) 0.0381(4) Uani 1 1 d . A 1
S4 S 0.10464(18) 0.76844(16) -0.24179(9) 0.0438(4) Uani 1 1 d . A 1
S5 S 0.07363(16) 0.54170(14) -0.13568(8) 0.0334(3) Uani 1 1 d . A 1
S6 S -0.03697(16) 0.20455(14) -0.14341(9) 0.0340(3) Uani 1 1 d . A 1
C1 C -0.6515(6) 0.1633(6) -0.1775(4) 0.0475(17) Uani 1 1 d . A 1
H1 H -0.7523 0.1192 -0.1804 0.057 Uiso 1 1 calc R A 1
C2 C -0.6382(6) 0.2936(6) -0.1911(4) 0.0418(15) Uani 1 1 d . A 1
H2 H -0.7289 0.3241 -0.2038 0.050 Uiso 1 1 calc R A 1
C3 C -0.5421(7) 0.5365(7) -0.2365(4) 0.0462(16) Uani 1 1 d . A 1
H3 H -0.6476 0.5270 -0.2499 0.055 Uiso 1 1 calc R A 1
C4 C -0.4514(6) 0.6417(6) -0.2550(4) 0.0412(15) Uani 1 1 d . A 1
H4 H -0.4949 0.7027 -0.2813 0.049 Uiso 1 1 calc R A 1
C5 C -0.1952(7) 0.7894(6) -0.2825(3) 0.0389(14) Uani 1 1 d . A 1
H5 H -0.2696 0.8269 -0.3090 0.047 Uiso 1 1 calc R A 1
C6 C -0.0514(7) 0.8319(6) -0.2861(3) 0.0431(16) Uani 1 1 d . A 1
H6 H -0.0307 0.9000 -0.3139 0.052 Uiso 1 1 calc R A 1
C7 C 0.0957(6) 0.8178(6) -0.1485(3) 0.0359(14) Uani 1 1 d . A 1
H7 H 0.0967 0.9141 -0.1288 0.043 Uiso 1 1 calc R A 1
C8 C 0.0877(5) 0.7264(5) -0.1041(3) 0.0304(13) Uani 1 1 d . A 1
H8 H 0.0896 0.7623 -0.0542 0.036 Uiso 1 1 calc R A 1
C9 C 0.0282(6) 0.4765(6) -0.0602(3) 0.0320(13) Uani 1 1 d . A 1
H9 H 0.0384 0.5426 -0.0155 0.038 Uiso 1 1 calc R A 1
C10 C -0.0196(6) 0.3389(6) -0.0634(3) 0.0327(13) Uani 1 1 d . A 1
H10 H -0.0453 0.3117 -0.0217 0.039 Uiso 1 1 calc R A 1
C11 C -0.2324(6) 0.1240(6) -0.1651(3) 0.0338(13) Uani 1 1 d . A 1
H11 H -0.2637 0.0407 -0.2034 0.041 Uiso 1 1 calc R A 1
C12 C -0.3417(6) 0.1652(6) -0.1345(3) 0.0339(13) Uani 1 1 d . A 1
H12 H -0.3204 0.2547 -0.1011 0.041 Uiso 1 1 calc R A 1
S7 S -0.6199(2) 0.3086(2) 0.04659(13) 0.0684(6) Uani 1 1 d . B 2
S8 S -0.23320(16) 0.49625(15) 0.08692(9) 0.0410(4) Uani 1 1 d . B 2
S9 S 0.02356(15) 0.78418(15) 0.12252(9) 0.0359(3) Uani 1 1 d . B 2
S10 S 0.06401(17) 1.12313(16) 0.12163(9) 0.0421(4) Uani 1 1 d . B 2
S11 S -0.26516(16) 0.93310(15) 0.02534(8) 0.0357(3) Uani 1 1 d . B 2
S12 S -0.58675(17) 0.76217(17) 0.04007(9) 0.0443(4) Uani 1 1 d . B 2
C13 C -0.4508(8) 0.2441(7) 0.0549(4) 0.0535(18) Uani 1 1 d . B 2
H13 H -0.4663 0.1440 0.0472 0.064 Uiso 1 1 calc R B 2
C14 C -0.3054(7) 0.3115(6) 0.0701(4) 0.0421(15) Uani 1 1 d . B 2
H14 H -0.2339 0.2535 0.0719 0.050 Uiso 1 1 calc R B 2
C15 C -0.0451(7) 0.5094(6) 0.1354(3) 0.0379(14) Uani 1 1 d . B 2
H15 H -0.0190 0.4282 0.1498 0.046 Uiso 1 1 calc R B 2
C16 C 0.0607(6) 0.6299(6) 0.1524(3) 0.0388(15) Uani 1 1 d . B 2
H16 H 0.1573 0.6331 0.1808 0.047 Uiso 1 1 calc R B 2
C17 C 0.1956(6) 0.9105(7) 0.1632(3) 0.0371(14) Uani 1 1 d . B 2
H17 H 0.2785 0.8792 0.1872 0.045 Uiso 1 1 calc R B 2
C18 C 0.2132(7) 1.0484(7) 0.1615(3) 0.0441(16) Uani 1 1 d . B 2
H18 H 0.3093 1.1090 0.1823 0.053 Uiso 1 1 calc R B 2
C19 C 0.0303(7) 1.0411(6) 0.0273(3) 0.0374(14) Uani 1 1 d . B 2
H19 H 0.1117 1.0499 0.0041 0.045 Uiso 1 1 calc R B 2
C20 C -0.1051(6) 0.9672(6) -0.0125(3) 0.0340(14) Uani 1 1 d . B 2
H20 H -0.1164 0.9313 -0.0633 0.041 Uiso 1 1 calc R B 2
C21 C -0.3931(6) 0.8071(6) -0.0491(3) 0.0353(14) Uani 1 1 d . B 2
H21 H -0.3685 0.7914 -0.0954 0.042 Uiso 1 1 calc R B 2
C22 C -0.5213(6) 0.7342(6) -0.0424(3) 0.0395(15) Uani 1 1 d . B 2
H22 H -0.5816 0.6637 -0.0834 0.047 Uiso 1 1 calc R B 2
C23 C -0.6124(6) 0.5898(7) 0.0583(3) 0.0426(15) Uani 1 1 d . B 2
H23 H -0.6601 0.5768 0.0968 0.051 Uiso 1 1 calc R B 2
C24 C -0.5713(6) 0.4754(7) 0.0230(4) 0.0430(16) Uani 1 1 d . B 2
H24 H -0.5172 0.4835 -0.0139 0.052 Uiso 1 1 calc R B 2
S13 S 0.0830(4) 0.4731(3) 0.35484(17) 0.1281(14) Uani 1 1 d . C 3
S14 S 0.41092(17) 0.63905(15) 0.29720(9) 0.0429(4) Uani 1 1 d . C 3
S15 S 0.62392(16) 0.91342(14) 0.26793(8) 0.0358(3) Uani 1 1 d . C 3
S16 S 0.63858(17) 1.25085(16) 0.26530(9) 0.0411(4) Uani 1 1 d . C 3
S17 S 0.40264(17) 1.13233(17) 0.36194(9) 0.0426(4) Uani 1 1 d . C 3
S18 S 0.07905(18) 0.9184(2) 0.34713(10) 0.0611(5) Uani 1 1 d . C 3
C25 C 0.2059(7) 0.4048(7) 0.3099(6) 0.085(3) Uani 1 1 d . C 3
H25 H 0.1862 0.3043 0.2996 0.102 Uiso 1 1 calc R C 3
C26 C 0.3241(10) 0.4615(7) 0.2859(7) 0.108(4) Uani 1 1 d . C 3
H26 H 0.3669 0.3948 0.2588 0.129 Uiso 1 1 calc R C 3
C27 C 0.5538(7) 0.6249(6) 0.2466(4) 0.0437(15) Uani 1 1 d . C 3
H27 H 0.5692 0.5334 0.2282 0.052 Uiso 1 1 calc R C 3
C28 C 0.6388(7) 0.7367(6) 0.2340(3) 0.0413(15) Uani 1 1 d . C 3
H28 H 0.7103 0.7215 0.2057 0.050 Uiso 1 1 calc R C 3
C29 C 0.7510(7) 1.0110(6) 0.2279(3) 0.0383(14) Uani 1 1 d . C 3
H29 H 0.8158 0.9629 0.2051 0.046 Uiso 1 1 calc R C 3
C30 C 0.7615(7) 1.1500(7) 0.2278(3) 0.0441(16) Uani 1 1 d . C 3
H30 H 0.8360 1.1958 0.2074 0.053 Uiso 1 1 calc R C 3
C31 C 0.6949(7) 1.2522(6) 0.3599(3) 0.0395(15) Uani 1 1 d . C 3
H31 H 0.7978 1.2862 0.3837 0.047 Uiso 1 1 calc R C 3
C32 C 0.5973(6) 1.2067(6) 0.3997(3) 0.0383(14) Uani 1 1 d . C 3
H32 H 0.6352 1.2152 0.4504 0.046 Uiso 1 1 calc R C 3
C33 C 0.3497(7) 1.0685(6) 0.4361(3) 0.0362(14) Uani 1 1 d . C 3
H33 H 0.4171 1.1005 0.4828 0.043 Uiso 1 1 calc R C 3
C34 C 0.2188(7) 0.9768(7) 0.4299(3) 0.0433(15) Uani 1 1 d . C 3
H34 H 0.2014 0.9425 0.4713 0.052 Uiso 1 1 calc R C 3
C35 C 0.0496(8) 0.7337(9) 0.3348(4) 0.067(2) Uani 1 1 d . C 3
H35 H -0.0371 0.6795 0.2992 0.081 Uiso 1 1 calc R C 3
C36 C 0.1349(9) 0.6607(8) 0.3696(5) 0.066(2) Uani 1 1 d . C 3
H36 H 0.2261 0.7103 0.4033 0.080 Uiso 1 1 calc R C 3
S19 S 0.33638(19) 0.41946(16) 0.55041(12) 0.0562(5) Uani 1 1 d . D 4
S20 S 0.41845(15) 0.80626(14) 0.57907(9) 0.0344(3) Uani 1 1 d . D 4
S21 S 0.66955(17) 1.09698(14) 0.61826(9) 0.0383(4) Uani 1 1 d . D 4
S22 S 1.03680(18) 1.21068(16) 0.62700(9) 0.0434(4) Uani 1 1 d . D 4
S23 S 0.90517(16) 0.89041(14) 0.52141(8) 0.0333(3) Uani 1 1 d . D 4
S24 S 0.80566(15) 0.56018(14) 0.52931(8) 0.0338(3) Uani 1 1 d . D 4
C37 C 0.2238(6) 0.5448(6) 0.5678(4) 0.0464(17) Uani 1 1 d . D 4
H37 H 0.1248 0.5025 0.5689 0.056 Uiso 1 1 calc R D 4
C38 C 0.2497(6) 0.6870(6) 0.5796(3) 0.0402(15) Uani 1 1 d . D 4
H38 H 0.1692 0.7290 0.5894 0.048 Uiso 1 1 calc R D 4
C39 C 0.3889(7) 0.9695(6) 0.6266(4) 0.0400(15) Uani 1 1 d . D 4
H39 H 0.2966 0.9706 0.6407 0.048 Uiso 1 1 calc R D 4
C40 C 0.4932(8) 1.0908(6) 0.6431(4) 0.0467(16) Uani 1 1 d . D 4
H40 H 0.4728 1.1753 0.6685 0.056 Uiso 1 1 calc R D 4
C41 C 0.7767(8) 1.2661(6) 0.6693(3) 0.0412(15) Uani 1 1 d . D 4
H41 H 0.7285 1.3272 0.6965 0.049 Uiso 1 1 calc R D 4
C42 C 0.9247(8) 1.3128(6) 0.6716(3) 0.0449(16) Uani 1 1 d . D 4
H42 H 0.9718 1.4064 0.6988 0.054 Uiso 1 1 calc R D 4
C43 C 0.9407(6) 1.1769(6) 0.5330(3) 0.0381(14) Uani 1 1 d . D 4
H43 H 0.9248 1.2557 0.5131 0.046 Uiso 1 1 calc R D 4
C44 C 0.8902(6) 1.0477(6) 0.4893(3) 0.0313(13) Uani 1 1 d . D 4
H44 H 0.8446 1.0389 0.4394 0.038 Uiso 1 1 calc R D 4
C45 C 0.7875(6) 0.7585(6) 0.4465(3) 0.0305(13) Uani 1 1 d . D 4
H45 H 0.7553 0.7849 0.4019 0.037 Uiso 1 1 calc R D 4
C46 C 0.7412(6) 0.6227(6) 0.4495(3) 0.0371(14) Uani 1 1 d . D 4
H46 H 0.6729 0.5587 0.4084 0.044 Uiso 1 1 calc R D 4
C47 C 0.6352(6) 0.4990(6) 0.5547(3) 0.0343(13) Uani 1 1 d . D 4
H47 H 0.6436 0.4543 0.5946 0.041 Uiso 1 1 calc R D 4
C48 C 0.4947(6) 0.5092(6) 0.5234(3) 0.0357(14) Uani 1 1 d . D 4
H48 H 0.4803 0.5634 0.4876 0.043 Uiso 1 1 calc R D 4
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'
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 C12 106.6(3) . . ?
C3 S2 C2 101.0(3) . . ?
C4 S3 C5 101.8(3) . . ?
C7 S4 C6 100.9(3) . . ?
C8 S5 C9 101.2(3) . . ?
C10 S6 C11 101.8(3) . . ?
C2 C1 S1 134.7(5) . . ?
C1 C2 S2 127.5(4) . . ?
C4 C3 S2 122.3(5) . . ?
C3 C4 S3 121.0(5) . . ?
C6 C5 S3 123.5(5) . . ?
C5 C6 S4 124.7(5) . . ?
C8 C7 S4 124.0(4) . . ?
C7 C8 S5 122.5(5) . . ?
C10 C9 S5 123.2(5) . . ?
C9 C10 S6 122.4(4) . . ?
C12 C11 S6 128.9(5) . . ?
C11 C12 S1 121.4(5) . . ?
C13 S7 C24 104.2(3) . . ?
C14 S8 C15 100.6(3) . . ?
C17 S9 C16 102.3(3) . . ?
C19 S10 C18 102.2(3) . . ?
C21 S11 C20 101.0(3) . . ?
C23 S12 C22 102.0(3) . . ?
C14 C13 S7 131.8(5) . . ?
C13 C14 S8 127.1(5) . . ?
C16 C15 S8 122.5(4) . . ?
C15 C16 S9 121.4(4) . . ?
C18 C17 S9 122.8(5) . . ?
C17 C18 S10 123.2(5) . . ?
C20 C19 S10 122.9(5) . . ?
C19 C20 S11 123.3(5) . . ?
C22 C21 S11 122.5(5) . . ?
C21 C22 S12 123.2(5) . . ?
C24 C23 S12 127.1(5) . . ?
C23 C24 S7 119.3(5) . . ?
C25 S13 C36 107.0(3) . . ?
C26 S14 C27 102.1(4) . . ?
C29 S15 C28 101.7(3) . . ?
C31 S16 C30 100.9(3) . . ?
C33 S17 C32 100.9(3) . . ?
C35 S18 C34 101.5(4) . . ?
C26 C25 S13 134.4(6) . . ?
C25 C26 S14 129.8(7) . . ?
C28 C27 S14 123.0(5) . . ?
C27 C28 S15 122.6(5) . . ?
C30 C29 S15 124.1(5) . . ?
C29 C30 S16 122.2(5) . . ?
C32 C31 S16 123.2(5) . . ?
C31 C32 S17 123.7(5) . . ?
C34 C33 S17 123.8(5) . . ?
C33 C34 S18 122.2(5) . . ?
C36 C35 S18 127.5(6) . . ?
C35 C36 S13 121.9(7) . . ?
C37 S19 C48 106.6(3) . . ?
C39 S20 C38 100.6(3) . . ?
C41 S21 C40 102.9(3) . . ?
C43 S22 C42 101.8(3) . . ?
C45 S23 C44 101.1(3) . . ?
C47 S24 C46 102.5(3) . . ?
C38 C37 S19 133.4(5) . . ?
C37 C38 S20 127.6(5) . . ?
C40 C39 S20 122.0(5) . . ?
C39 C40 S21 121.5(5) . . ?
C42 C41 S21 123.5(5) . . ?
C41 C42 S22 124.8(5) . . ?
C44 C43 S22 124.0(4) . . ?
C43 C44 S23 122.3(5) . . ?
C46 C45 S23 123.5(5) . . ?
C45 C46 S24 121.5(5) . . ?
C48 C47 S24 127.4(5) . . ?
C47 C48 S19 119.5(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 C1 1.731(6) . ?
S1 C12 1.738(5) . ?
S2 C3 1.751(6) . ?
S2 C2 1.754(6) . ?
S3 C4 1.743(6) . ?
S3 C5 1.748(6) . ?
S4 C7 1.746(6) . ?
S4 C6 1.771(7) . ?
S5 C8 1.742(5) . ?
S5 C9 1.746(6) . ?
S6 C10 1.748(6) . ?
S6 C11 1.750(6) . ?
C1 C2 1.320(8) . ?
C3 C4 1.337(8) . ?
C5 C6 1.322(8) . ?
C7 C8 1.327(7) . ?
C9 C10 1.308(7) . ?
C11 C12 1.324(7) . ?
S7 C13 1.752(7) . ?
S7 C24 1.755(6) . ?
S8 C14 1.735(6) . ?
S8 C15 1.752(6) . ?
S9 C17 1.746(5) . ?
S9 C16 1.752(6) . ?
S10 C19 1.739(6) . ?
S10 C18 1.758(7) . ?
S11 C21 1.738(6) . ?
S11 C20 1.750(6) . ?
S12 C23 1.746(7) . ?
S12 C22 1.754(6) . ?
C13 C14 1.322(8) . ?
C15 C16 1.317(8) . ?
C17 C18 1.320(8) . ?
C19 C20 1.314(8) . ?
C21 C22 1.296(8) . ?
C23 C24 1.327(8) . ?
S13 C25 1.677(9) . ?
S13 C36 1.743(8) . ?
S14 C26 1.712(7) . ?
S14 C27 1.762(7) . ?
S15 C29 1.736(6) . ?
S15 C28 1.742(5) . ?
S16 C31 1.748(6) . ?
S16 C30 1.767(6) . ?
S17 C33 1.740(6) . ?
S17 C32 1.745(6) . ?
S18 C35 1.720(9) . ?
S18 C34 1.735(6) . ?
C25 C26 1.318(11) . ?
C27 C28 1.303(8) . ?
C29 C30 1.329(8) . ?
C31 C32 1.336(8) . ?
C33 C34 1.327(8) . ?
C35 C36 1.303(11) . ?
S19 C37 1.742(6) . ?
S19 C48 1.761(6) . ?
S20 C39 1.748(6) . ?
S20 C38 1.756(6) . ?
S21 C41 1.739(6) . ?
S21 C40 1.753(6) . ?
S22 C43 1.752(6) . ?
S22 C42 1.756(7) . ?
S23 C45 1.735(5) . ?
S23 C44 1.754(5) . ?
S24 C47 1.750(6) . ?
S24 C46 1.755(6) . ?
C37 C38 1.319(8) . ?
C39 C40 1.316(8) . ?
C41 C42 1.336(9) . ?
C43 C44 1.305(8) . ?
C45 C46 1.320(7) . ?
C47 C48 1.332(8) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30658628
