#------------------------------------------------------------------------------
#$Date: 2017-10-13 12:31:46 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/23/00/2230034.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2230034
loop_
_publ_author_name
'Liu, Ling-Ling'
'Chen, Lu-Sheng'
'Ma, Jian-Ping'
'Guo, Dian-Shun'
_publ_section_title
;
 5,17-Dibromo-26,28-dihydroxy-25,27-dipropoxy-2,8,14,20-tetrathiacalix[4]arene
;
_journal_coeditor_code           IM2275
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1110
_journal_page_last               o1111
_journal_paper_doi               10.1107/S1600536811013043
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C30 H26 Br2 O4 S4'
_chemical_formula_moiety         'C30 H26 Br2 O4 S4'
_chemical_formula_sum            'C30 H26 Br2 O4 S4'
_chemical_formula_weight         738.57
_chemical_name_systematic
;
5,17-Dibromo-26,28-dihydroxy-25,27-dipropoxy-2,8,14,20-tetrathiacalix[4]arene
;
_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                97.904(2)
_cell_angle_beta                 95.6140(10)
_cell_angle_gamma                107.738(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3788(16)
_cell_length_b                   11.712(2)
_cell_length_c                   14.768(3)
_cell_measurement_reflns_used    2882
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.688
_cell_measurement_theta_min      2.448
_cell_volume                     1513.5(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART 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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7993
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    2.989
_exptl_absorpt_correction_T_max  0.5863
_exptl_absorpt_correction_T_min  0.4777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5513
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0511P)²+0.5589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1000
_refine_ls_wR_factor_ref         0.1076
_reflns_number_gt                4162
_reflns_number_total             5513
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            im2275.cif
_cod_data_source_block           I
_cod_original_cell_volume        1513.5(4)
_cod_database_code               2230034
_cod_database_fobs_code          2230034
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br1 0.51306(5) 0.32748(4) 1.28607(3) 0.06261(15) Uani d . 1 . .
Br Br2 -0.19390(6) -0.37147(4) 0.49367(3) 0.07472(17) Uani d . 1 . .
C C1 -0.1371(4) 0.0988(3) 0.7904(2) 0.0413(8) Uani d . 1 . .
C C2 -0.2029(4) 0.0044(3) 0.8354(3) 0.0525(9) Uani d . 1 . .
H H2 -0.2691 -0.0686 0.8016 0.063 Uiso calc R 1 . .
C C3 -0.1711(5) 0.0178(4) 0.9301(3) 0.0570(10) Uani d . 1 . .
H H3 -0.2138 -0.0469 0.9596 0.068 Uiso calc R 1 . .
C C4 -0.0766(4) 0.1264(4) 0.9810(3) 0.0526(10) Uani d . 1 . .
H H4 -0.0574 0.1352 1.0450 0.063 Uiso calc R 1 . .
C C5 -0.0097(4) 0.2227(3) 0.9378(2) 0.0434(8) Uani d . 1 . .
C C6 -0.0376(4) 0.2078(3) 0.8419(2) 0.0387(8) Uani d . 1 . .
C C7 0.2766(4) 0.3469(3) 1.0398(2) 0.0414(8) Uani d . 1 . .
C C8 0.3184(4) 0.3436(3) 1.1317(2) 0.0451(9) Uani d . 1 . .
H H8 0.2522 0.3474 1.1741 0.054 Uiso calc R 1 . .
C C9 0.4581(4) 0.3349(3) 1.1600(2) 0.0440(8) Uani d . 1 . .
C C10 0.5564(4) 0.3273(3) 1.0981(2) 0.0449(8) Uani d . 1 . .
H H10 0.6499 0.3201 1.1181 0.054 Uiso calc R 1 . .
C C11 0.5164(4) 0.3305(3) 1.0062(2) 0.0412(8) Uani d . 1 . .
C C12 0.3760(4) 0.3422(3) 0.9761(2) 0.0408(8) Uani d . 1 . .
C C13 0.5253(4) 0.1679(3) 0.8624(2) 0.0367(7) Uani d . 1 . .
C C14 0.4575(4) 0.0772(3) 0.9097(2) 0.0439(8) Uani d . 1 . .
H H14 0.4753 0.0914 0.9739 0.053 Uiso calc R 1 . .
C C15 0.3638(4) -0.0341(3) 0.8626(3) 0.0505(9) Uani d . 1 . .
H H15 0.3194 -0.0953 0.8948 0.061 Uiso calc R 1 . .
C C16 0.3362(4) -0.0543(3) 0.7679(2) 0.0453(8) Uani d . 1 . .
H H16 0.2729 -0.1297 0.7361 0.054 Uiso calc R 1 . .
C C17 0.4008(4) 0.0357(3) 0.7190(2) 0.0357(7) Uani d . 1 . .
C C18 0.5011(4) 0.1471(3) 0.7661(2) 0.0344(7) Uani d . 1 . .
C C19 0.1502(4) -0.0465(3) 0.5925(2) 0.0387(8) Uani d . 1 . .
C C20 0.0703(4) -0.1655(3) 0.5527(2) 0.0443(8) Uani d . 1 . .
H H20 0.1209 -0.2168 0.5282 0.053 Uiso calc R 1 . .
C C21 -0.0847(4) -0.2084(3) 0.5492(2) 0.0467(9) Uani d . 1 . .
C C22 -0.1623(4) -0.1353(3) 0.5865(2) 0.0465(9) Uani d . 1 . .
H H22 -0.2667 -0.1656 0.5841 0.056 Uiso calc R 1 . .
C C23 -0.0828(4) -0.0161(3) 0.6278(2) 0.0399(8) Uani d . 1 . .
C C24 0.0744(4) 0.0297(3) 0.6307(2) 0.0401(8) Uani d . 1 . .
C C25 -0.0263(4) 0.3907(3) 0.7817(3) 0.0548(10) Uani d . 1 . .
H H25A -0.1217 0.3545 0.7407 0.066 Uiso calc R 1 . .
H H25B -0.0457 0.4288 0.8398 0.066 Uiso calc R 1 . .
C C26 0.0777(6) 0.4811(4) 0.7405(4) 0.0778(14) Uani d . 1 . .
H H26A 0.0879 0.4421 0.6803 0.093 Uiso calc R 1 . .
H H26B 0.1763 0.5068 0.7784 0.093 Uiso calc R 1 . .
C C27 0.0364(6) 0.5914(4) 0.7288(4) 0.0860(16) Uani d . 1 . .
H H27A -0.0710 0.5689 0.7107 0.129 Uiso calc R 1 . .
H H27B 0.0877 0.6287 0.6819 0.129 Uiso calc R 1 . .
H H27C 0.0658 0.6480 0.7861 0.129 Uiso calc R 1 . .
C C28 0.5073(4) 0.3165(3) 0.6889(3) 0.0496(9) Uani d . 1 . .
H H28A 0.4971 0.3710 0.7417 0.059 Uiso calc R 1 . .
H H28B 0.4071 0.2716 0.6553 0.059 Uiso calc R 1 . .
C C29 0.6031(4) 0.3874(3) 0.6276(3) 0.0506(9) Uani d . 1 . .
H H29A 0.7014 0.4335 0.6632 0.061 Uiso calc R 1 . .
H H29B 0.5568 0.4453 0.6080 0.061 Uiso calc R 1 . .
C C30 0.6257(6) 0.3113(4) 0.5436(3) 0.0728(13) Uani d . 1 . .
H H30A 0.6726 0.2542 0.5621 0.109 Uiso calc R 1 . .
H H30B 0.6895 0.3629 0.5083 0.109 Uiso calc R 1 . .
H H30C 0.5295 0.2679 0.5063 0.109 Uiso calc R 1 . .
O O1 0.5815(3) 0.2325(2) 0.71942(15) 0.0412(5) Uani d . 1 . .
O O2 0.3429(3) 0.3459(2) 0.88626(15) 0.0491(6) Uani d . 1 . .
H H2A 0.2598 0.3551 0.8768 0.074 Uiso calc R 1 . .
O O3 0.0416(2) 0.2975(2) 0.79765(16) 0.0423(5) Uani d . 1 . .
O O4 0.1557(3) 0.1454(2) 0.66895(17) 0.0474(6) Uani d . 1 . .
H H4A 0.0986 0.1822 0.6857 0.071 Uiso calc R 1 . .
S S4 0.64004(10) 0.31392(8) 0.92504(6) 0.0459(2) Uani d . 1 . .
S S3 0.35097(10) 0.00864(8) 0.59664(6) 0.0453(2) Uani d . 1 . .
S S2 -0.18282(10) 0.08270(9) 0.66809(6) 0.0486(2) Uani d . 1 . .
S S1 0.10033(11) 0.36788(9) 1.00496(7) 0.0512(2) Uani d . 1 . .
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 119.3(3) ?
C2 C1 S2 . . 120.3(3) ?
C6 C1 S2 . . 120.4(3) ?
C3 C2 C1 . . 120.5(4) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C4 C3 C2 . . 120.2(4) ?
C4 C3 H3 . . 119.9 ?
C2 C3 H3 . . 119.9 ?
C3 C4 C5 . . 120.6(4) ?
C3 C4 H4 . . 119.7 ?
C5 C4 H4 . . 119.7 ?
C4 C5 C6 . . 119.2(3) ?
C4 C5 S1 . . 120.3(3) ?
C6 C5 S1 . . 120.3(3) ?
O3 C6 C5 . . 119.6(3) ?
O3 C6 C1 . . 120.0(3) ?
C5 C6 C1 . . 120.2(3) ?
C8 C7 C12 . . 120.3(3) ?
C8 C7 S1 . . 119.5(3) ?
C12 C7 S1 . . 120.1(3) ?
C9 C8 C7 . . 119.8(3) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C10 C9 C8 . . 121.0(3) ?
C10 C9 Br1 . . 119.6(3) ?
C8 C9 Br1 . . 119.4(3) ?
C9 C10 C11 . . 120.0(3) ?
C9 C10 H10 . . 120.0 ?
C11 C10 H10 . . 120.0 ?
C10 C11 C12 . . 120.1(3) ?
C10 C11 S4 . . 120.0(3) ?
C12 C11 S4 . . 119.9(3) ?
O2 C12 C7 . . 123.3(3) ?
O2 C12 C11 . . 117.8(3) ?
C7 C12 C11 . . 118.9(3) ?
C14 C13 C18 . . 120.3(3) ?
C14 C13 S4 . . 119.8(3) ?
C18 C13 S4 . . 119.9(2) ?
C15 C14 C13 . . 120.5(3) ?
C15 C14 H14 . . 119.7 ?
C13 C14 H14 . . 119.7 ?
C16 C15 C14 . . 119.6(3) ?
C16 C15 H15 . . 120.2 ?
C14 C15 H15 . . 120.2 ?
C15 C16 C17 . . 121.0(3) ?
C15 C16 H16 . . 119.5 ?
C17 C16 H16 . . 119.5 ?
C16 C17 C18 . . 119.7(3) ?
C16 C17 S3 . . 119.3(3) ?
C18 C17 S3 . . 121.0(2) ?
O1 C18 C13 . . 120.0(3) ?
O1 C18 C17 . . 121.2(3) ?
C13 C18 C17 . . 118.7(3) ?
C20 C19 C24 . . 119.9(3) ?
C20 C19 S3 . . 119.8(3) ?
C24 C19 S3 . . 120.3(3) ?
C21 C20 C19 . . 120.0(3) ?
C21 C20 H20 . . 120.0 ?
C19 C20 H20 . . 120.0 ?
C22 C21 C20 . . 121.3(3) ?
C22 C21 Br2 . . 118.9(3) ?
C20 C21 Br2 . . 119.8(3) ?
C21 C22 C23 . . 119.2(3) ?
C21 C22 H22 . . 120.4 ?
C23 C22 H22 . . 120.4 ?
C22 C23 C24 . . 120.4(3) ?
C22 C23 S2 . . 119.6(3) ?
C24 C23 S2 . . 119.8(3) ?
O4 C24 C19 . . 118.4(3) ?
O4 C24 C23 . . 122.4(3) ?
C19 C24 C23 . . 119.2(3) ?
C26 C25 O3 . . 108.5(3) ?
C26 C25 H25A . . 110.0 ?
O3 C25 H25A . . 110.0 ?
C26 C25 H25B . . 110.0 ?
O3 C25 H25B . . 110.0 ?
H25A C25 H25B . . 108.4 ?
C25 C26 C27 . . 116.5(4) ?
C25 C26 H26A . . 108.2 ?
C27 C26 H26A . . 108.2 ?
C25 C26 H26B . . 108.2 ?
C27 C26 H26B . . 108.2 ?
H26A C26 H26B . . 107.3 ?
C26 C27 H27A . . 109.5 ?
C26 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C26 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O1 C28 C29 . . 107.6(3) ?
O1 C28 H28A . . 110.2 ?
C29 C28 H28A . . 110.2 ?
O1 C28 H28B . . 110.2 ?
C29 C28 H28B . . 110.2 ?
H28A C28 H28B . . 108.5 ?
C28 C29 C30 . . 114.4(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 ?
C29 C30 H30A . . 109.5 ?
C29 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
C29 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C18 O1 C28 . . 116.7(2) ?
C12 O2 H2A . . 109.5 ?
C6 O3 C25 . . 116.5(2) ?
C24 O4 H4A . . 109.5 ?
C11 S4 C13 . . 97.33(15) ?
C17 S3 C19 . . 97.63(15) ?
C23 S2 C1 . . 101.49(15) ?
C7 S1 C5 . . 103.06(15) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br1 C9 . 1.904(3) ?
Br2 C21 . 1.893(3) ?
C1 C2 . 1.382(5) ?
C1 C6 . 1.395(5) ?
C1 S2 . 1.786(4) ?
C2 C3 . 1.377(6) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.374(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.386(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.392(5) ?
C5 S1 . 1.790(4) ?
C6 O3 . 1.375(4) ?
C7 C8 . 1.383(5) ?
C7 C12 . 1.395(5) ?
C7 S1 . 1.782(4) ?
C8 C9 . 1.374(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.373(5) ?
C10 C11 . 1.381(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.401(5) ?
C11 S4 . 1.779(3) ?
C12 O2 . 1.343(4) ?
C13 C14 . 1.378(5) ?
C13 C18 . 1.394(4) ?
C13 S4 . 1.785(3) ?
C14 C15 . 1.373(5) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.372(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.379(5) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.395(4) ?
C17 S3 . 1.781(3) ?
C18 O1 . 1.369(4) ?
C19 C20 . 1.379(5) ?
C19 C24 . 1.396(5) ?
C19 S3 . 1.787(3) ?
C20 C21 . 1.379(5) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.376(5) ?
C22 C23 . 1.386(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.400(5) ?
C23 S2 . 1.776(3) ?
C24 O4 . 1.346(4) ?
C25 C26 . 1.451(5) ?
C25 O3 . 1.456(4) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 C27 . 1.485(6) ?
C26 H26A . 0.9700 ?
C26 H26B . 0.9700 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
C28 O1 . 1.461(4) ?
C28 C29 . 1.492(5) ?
C28 H28A . 0.9700 ?
C28 H28B . 0.9700 ?
C29 C30 . 1.498(5) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
O2 H2A . 0.8200 ?
O4 H4A . 0.8200 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O4 H4A O3 . 0.82 2.20 2.926(3) 148
O2 H2A O3 . 0.82 2.12 2.849(3) 148
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C6 C1 C2 C3 . . . . 0.2(5) ?
S2 C1 C2 C3 . . . . -178.2(3) ?
C1 C2 C3 C4 . . . . 1.7(6) ?
C2 C3 C4 C5 . . . . -1.3(6) ?
C3 C4 C5 C6 . . . . -0.9(5) ?
C3 C4 C5 S1 . . . . 174.7(3) ?
C4 C5 C6 O3 . . . . -172.5(3) ?
S1 C5 C6 O3 . . . . 11.9(4) ?
C4 C5 C6 C1 . . . . 2.9(5) ?
S1 C5 C6 C1 . . . . -172.8(2) ?
C2 C1 C6 O3 . . . . 172.8(3) ?
S2 C1 C6 O3 . . . . -8.8(4) ?
C2 C1 C6 C5 . . . . -2.5(5) ?
S2 C1 C6 C5 . . . . 175.9(2) ?
C12 C7 C8 C9 . . . . -0.5(5) ?
S1 C7 C8 C9 . . . . -176.1(3) ?
C7 C8 C9 C10 . . . . -1.1(5) ?
C7 C8 C9 Br1 . . . . -178.9(3) ?
C8 C9 C10 C11 . . . . 1.1(5) ?
Br1 C9 C10 C11 . . . . 178.9(3) ?
C9 C10 C11 C12 . . . . 0.4(5) ?
C9 C10 C11 S4 . . . . -177.2(3) ?
C8 C7 C12 O2 . . . . -179.5(3) ?
S1 C7 C12 O2 . . . . -3.9(5) ?
C8 C7 C12 C11 . . . . 1.9(5) ?
S1 C7 C12 C11 . . . . 177.5(2) ?
C10 C11 C12 O2 . . . . 179.4(3) ?
S4 C11 C12 O2 . . . . -2.9(4) ?
C10 C11 C12 C7 . . . . -1.9(5) ?
S4 C11 C12 C7 . . . . 175.8(3) ?
C18 C13 C14 C15 . . . . -0.9(5) ?
S4 C13 C14 C15 . . . . 177.3(3) ?
C13 C14 C15 C16 . . . . -0.8(5) ?
C14 C15 C16 C17 . . . . -0.2(5) ?
C15 C16 C17 C18 . . . . 2.9(5) ?
C15 C16 C17 S3 . . . . -175.6(3) ?
C14 C13 C18 O1 . . . . -172.8(3) ?
S4 C13 C18 O1 . . . . 9.0(4) ?
C14 C13 C18 C17 . . . . 3.6(5) ?
S4 C13 C18 C17 . . . . -174.6(2) ?
C16 C17 C18 O1 . . . . 171.8(3) ?
S3 C17 C18 O1 . . . . -9.7(4) ?
C16 C17 C18 C13 . . . . -4.5(5) ?
S3 C17 C18 C13 . . . . 174.0(2) ?
C24 C19 C20 C21 . . . . 1.1(5) ?
S3 C19 C20 C21 . . . . -179.9(3) ?
C19 C20 C21 C22 . . . . -1.3(5) ?
C19 C20 C21 Br2 . . . . 179.5(2) ?
C20 C21 C22 C23 . . . . 0.4(5) ?
Br2 C21 C22 C23 . . . . 179.6(3) ?
C21 C22 C23 C24 . . . . 0.5(5) ?
C21 C22 C23 S2 . . . . 175.1(3) ?
C20 C19 C24 O4 . . . . -179.9(3) ?
S3 C19 C24 O4 . . . . 1.1(4) ?
C20 C19 C24 C23 . . . . -0.2(5) ?
S3 C19 C24 C23 . . . . -179.1(2) ?
C22 C23 C24 O4 . . . . 179.1(3) ?
S2 C23 C24 O4 . . . . 4.5(5) ?
C22 C23 C24 C19 . . . . -0.6(5) ?
S2 C23 C24 C19 . . . . -175.2(2) ?
O3 C25 C26 C27 . . . . -173.3(4) ?
O1 C28 C29 C30 . . . . 59.9(4) ?
C13 C18 O1 C28 . . . . -96.9(3) ?
C17 C18 O1 C28 . . . . 86.8(4) ?
C29 C28 O1 C18 . . . . -171.2(3) ?
C5 C6 O3 C25 . . . . -91.0(4) ?
C1 C6 O3 C25 . . . . 93.7(4) ?
C26 C25 O3 C6 . . . . 176.1(3) ?
C10 C11 S4 C13 . . . . 111.1(3) ?
C12 C11 S4 C13 . . . . -66.5(3) ?
C14 C13 S4 C11 . . . . -44.9(3) ?
C18 C13 S4 C11 . . . . 133.3(3) ?
C16 C17 S3 C19 . . . . 49.0(3) ?
C18 C17 S3 C19 . . . . -129.5(3) ?
C20 C19 S3 C17 . . . . -114.9(3) ?
C24 C19 S3 C17 . . . . 64.0(3) ?
C22 C23 S2 C1 . . . . 109.2(3) ?
C24 C23 S2 C1 . . . . -76.2(3) ?
C2 C1 S2 C23 . . . . -74.2(3) ?
C6 C1 S2 C23 . . . . 107.5(3) ?
C8 C7 S1 C5 . . . . -110.4(3) ?
C12 C7 S1 C5 . . . . 74.0(3) ?
C4 C5 S1 C7 . . . . 78.8(3) ?
C6 C5 S1 C7 . . . . -105.6(3) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9437712
