#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/33/7103398.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_7103398
loop_
_publ_author_name
'Pigge, F Christopher'
'Vangala, Venu R'
'Kapadia, Pradeep P'
'Swenson, Dale C'
'Rath, Nigam P'
_publ_section_title
;
 Hexagonal crystalline inclusion complexes of 4-iodophenoxy trimesoate.
;
_journal_issue                   39
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4726
_journal_page_last               4728
_journal_paper_doi               10.1039/b809592b
_journal_year                    2008
_chemical_formula_moiety         'C27 H15 I3 O6, 3(C H Cl3)'
_chemical_formula_sum            'C30 H18 Cl9 I3 O6'
_chemical_formula_weight         1174.19
_chemical_name_common
;Benzene-1,3,5-tricarboxylic acid tris(4-iodophenyl) ester
chloroform solvate
;
_chemical_name_systematic
;
Benzene-1,3,5-tricarboxylic acid tris(4-iodophenyl) ester chloroform solvate
;
_space_group_IT_number           170
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 65'
_symmetry_space_group_name_H-M   'P 65'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.3917(3)
_cell_length_b                   16.3917(3)
_cell_length_c                   24.8007(12)
_cell_measurement_reflns_used    9867
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.49
_cell_volume                     5770.9(3)
_computing_cell_refinement       'Bruker-Apex II'
_computing_data_collection       'Bruker-Apex II'
_computing_data_reduction        Bruker-SAINT
_computing_molecular_graphics    'Bruker-SHELXTL (Sheldrick, 2006)'
_computing_publication_material  'Bruker-SHELXTL (Sheldrick, 2006)'
_computing_structure_refinement  'Bruker-SHELXTL (Sheldrick, 2006)'
_computing_structure_solution    'Bruker-SHELXTL (Sheldrick, 2006)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            178452
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    3.103
_exptl_absorpt_correction_T_max  0.6885
_exptl_absorpt_correction_T_min  0.5355
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'sadabs v2007/2'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             3348
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.850
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.48(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8874
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0541
_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)+(0.0910P)²+26.6917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1637
_reflns_number_gt                7877
_reflns_number_total             8874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809592b.txt
_cod_data_source_block           p9207
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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      P6~5~
_cod_database_code               7103398
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'-x, -y, z+1/2'
'y, -x+y, z+1/6'
'x-y, x, z+5/6'
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
I1 I 0.17782(4) -0.31446(3) 0.99783(2) 0.03240(14) Uani 1 1 d . . .
I2 I 1.33461(5) 0.50331(4) 1.00229(3) 0.03776(16) Uani 1 1 d . . .
I3 I 0.50807(5) 0.83797(4) 1.00408(3) 0.03862(18) Uani 1 1 d . . .
O1 O 0.5905(3) 0.0909(3) 1.0035(3) 0.0293(11) Uani 1 1 d . . .
O2 O 0.4668(3) 0.1160(3) 0.9998(3) 0.0274(10) Uani 1 1 d . . .
O3 O 0.9309(3) 0.5136(3) 1.0016(3) 0.0263(10) Uani 1 1 d . . .
O4 O 0.9048(3) 0.3653(3) 1.0009(3) 0.0343(12) Uani 1 1 d . . .
O5 O 0.5078(3) 0.4313(3) 1.0014(3) 0.0262(10) Uani 1 1 d . . .
O6 O 0.6566(3) 0.5549(3) 1.0044(3) 0.0303(11) Uani 1 1 d . . .
C1 C 0.6178(4) 0.2479(4) 1.0022(4) 0.0193(12) Uani 1 1 d . . .
C2 C 0.7151(4) 0.2875(4) 1.0025(4) 0.0241(13) Uani 1 1 d . . .
H2 H 0.7420 0.2479 1.0031 0.029 Uiso 1 1 calc R . .
C3 C 0.7741(4) 0.3859(4) 1.0018(4) 0.0222(12) Uani 1 1 d . . .
C4 C 0.7341(4) 0.4428(4) 1.0027(4) 0.0219(12) Uani 1 1 d . . .
H4 H 0.7734 0.5093 1.0031 0.026 Uiso 1 1 calc R . .
C5 C 0.6377(5) 0.4036(4) 1.0029(4) 0.0209(12) Uani 1 1 d . . .
C6 C 0.5787(4) 0.3056(4) 1.0020(4) 0.0189(12) Uani 1 1 d . . .
H6 H 0.5122 0.2790 1.0013 0.023 Uiso 1 1 calc R . .
C7 C 0.5610(4) 0.1436(4) 1.0018(4) 0.0240(13) Uani 1 1 d . . .
C8 C 0.4034(5) 0.0194(4) 0.9993(4) 0.0267(14) Uani 1 1 d . . .
C9 C 0.3576(7) -0.0221(6) 0.9520(3) 0.041(2) Uani 1 1 d . . .
H9 H 0.3709 0.0145 0.9201 0.049 Uiso 1 1 calc R . .
C10 C 0.2912(7) -0.1182(6) 0.9511(4) 0.041(2) Uani 1 1 d . . .
H10 H 0.2600 -0.1478 0.9185 0.050 Uiso 1 1 calc R . .
C11 C 0.2718(4) -0.1690(4) 0.9978(3) 0.0212(12) Uani 1 1 d . . .
C12 C 0.3176(7) -0.1279(5) 1.0447(3) 0.038(2) Uani 1 1 d . . .
H12 H 0.3032 -0.1644 1.0767 0.045 Uiso 1 1 calc R . .
C13 C 0.3858(6) -0.0320(6) 1.0458(4) 0.038(2) Uani 1 1 d . . .
H13 H 0.4191 -0.0032 1.0781 0.045 Uiso 1 1 calc R . .
C14 C 0.8786(4) 0.4309(4) 1.0011(4) 0.0251(13) Uani 1 1 d . . .
C15 C 1.0010(2) 0.3973(4) 1.0001(3) 0.0296(16) Uani 1 1 d G . .
C16 C 1.0470(4) 0.4037(6) 0.9518(2) 0.062(4) Uani 1 1 d G . .
H16 H 1.0134 0.3889 0.9188 0.074 Uiso 1 1 calc R . .
C17 C 1.1423(4) 0.4318(6) 0.9520(2) 0.070(4) Uani 1 1 d G . .
H17 H 1.1738 0.4362 0.9191 0.084 Uiso 1 1 calc R . .
C18 C 1.1916(2) 0.4536(4) 1.0004(3) 0.0294(15) Uani 1 1 d G . .
C19 C 1.1455(4) 0.4472(6) 1.0487(2) 0.070(4) Uani 1 1 d G . .
H19 H 1.1792 0.4621 1.0817 0.084 Uiso 1 1 calc R . .
C20 C 1.0502(4) 0.4191(6) 1.0485(2) 0.069(4) Uani 1 1 d G . .
H20 H 1.0188 0.4147 1.0814 0.082 Uiso 1 1 calc R . .
C21 C 0.5926(4) 0.4624(4) 1.0025(3) 0.0181(11) Uani 1 1 d . . .
C22 C 0.6224(3) 0.6162(3) 1.0042(2) 0.0289(15) Uani 1 1 d G . .
C23 C 0.6205(4) 0.6600(4) 1.0518(2) 0.045(3) Uani 1 1 d G . .
H23 H 0.6398 0.6451 1.0847 0.054 Uiso 1 1 calc R . .
C24 C 0.5901(5) 0.7254(4) 1.0513(2) 0.048(3) Uani 1 1 d G . .
H24 H 0.5888 0.7553 1.0838 0.058 Uiso 1 1 calc R . .
C25 C 0.5618(3) 0.7472(3) 1.0032(3) 0.0270(14) Uani 1 1 d G . .
C26 C 0.5638(4) 0.7034(4) 0.9556(2) 0.041(2) Uani 1 1 d G . .
H26 H 0.5444 0.7183 0.9227 0.049 Uiso 1 1 calc R . .
C27 C 0.5941(5) 0.6380(4) 0.9561(2) 0.043(2) Uani 1 1 d G . .
H27 H 0.5954 0.6081 0.9235 0.051 Uiso 1 1 calc R . .
C1S C 0.2505(8) 0.2312(8) 0.9856(4) 0.139(10) Uani 1 1 d D . .
H1S H 0.3055 0.2967 0.9840 0.166 Uiso 1 1 calc R . .
Cl1 Cl 0.2977(3) 0.1589(3) 0.9839(4) 0.155(3) Uani 1 1 d D . .
Cl2 Cl 0.1944(4) 0.2251(4) 1.0446(4) 0.222(5) Uani 1 1 d D . .
Cl3 Cl 0.1835(5) 0.2210(6) 0.9306(5) 0.281(7) Uani 1 1 d D . .
C2S C 0.7766(9) 0.0334(4) 0.9963(5) 0.256(16) Uani 1 1 d D . .
H2S H 0.7121 0.0256 0.9977 0.307 Uiso 1 1 calc R . .
Cl4 Cl 0.8527(3) 0.1518(2) 0.9944(5) 0.224(5) Uani 1 1 d D . .
Cl5 Cl 0.7873(3) -0.0181(3) 1.0535(4) 0.195(4) Uani 1 1 d D . .
Cl6 Cl 0.7776(5) -0.0277(5) 0.9409(5) 0.258(7) Uani 1 1 d D . .
Cl7 Cl 0.8139(4) -0.2268(3) 1.1734(4) 0.169(3) Uani 1 1 d D . .
Cl8 Cl 0.9742(5) -0.0361(5) 1.1667(7) 0.266(7) Uani 1 1 d D . .
Cl9 Cl 0.7787(7) -0.0793(8) 1.1870(5) 0.261(6) Uani 1 1 d D . .
C3S C 0.8629(5) -0.1110(4) 1.1893(8) 0.256(16) Uani 1 1 d D . .
H3SA H 0.8733 -0.1116 1.2290 0.307 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C7 O2 C8 116.8(5) . . ?
C14 O4 C15 117.0(5) . . ?
C21 O6 C22 116.7(5) . . ?
C6 C1 C2 119.8(5) . . ?
C6 C1 C7 123.3(5) . . ?
C2 C1 C7 116.9(6) . . ?
C1 C2 C3 120.5(6) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 C14 118.8(5) . . ?
C2 C3 C14 122.0(6) . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C4 C5 C6 120.6(6) . . ?
C4 C5 C21 121.8(5) . . ?
C6 C5 C21 117.6(6) . . ?
C1 C6 C5 119.6(5) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
O1 C7 O2 124.2(6) . . ?
O1 C7 C1 126.2(6) . . ?
O2 C7 C1 109.5(5) . . ?
C13 C8 C9 121.2(6) . . ?
C13 C8 O2 119.9(8) . . ?
C9 C8 O2 118.9(7) . . ?
C8 C9 C10 119.8(8) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 119.1(8) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 121.2(6) . . ?
C12 C11 I1 118.1(6) . . ?
C10 C11 I1 120.6(6) . . ?
C11 C12 C13 120.2(7) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 118.6(8) . . ?
C8 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
O3 C14 O4 125.2(6) . . ?
O3 C14 C3 124.2(6) . . ?
O4 C14 C3 110.6(5) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 O4 120.8(6) . . ?
C20 C15 O4 119.2(6) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 I2 121.4(4) . . ?
C19 C18 I2 118.5(4) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
O5 C21 O6 123.8(6) . . ?
O5 C21 C5 124.4(5) . . ?
O6 C21 C5 111.8(5) . . ?
O6 C22 C23 119.8(5) . . ?
O6 C22 C27 120.1(5) . . ?
C23 C22 C27 120.0 . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 H23 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 I3 119.4(4) . . ?
C26 C25 I3 120.5(3) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27 120.0 . . ?
C22 C27 H27 120.0 . . ?
Cl3 C1S Cl2 112.3(8) . . ?
Cl3 C1S Cl1 113.9(6) . . ?
Cl2 C1S Cl1 113.5(5) . . ?
Cl3 C1S H1S 105.4 . . ?
Cl2 C1S H1S 105.4 . . ?
Cl1 C1S H1S 105.4 . . ?
Cl4 C2S Cl5 112.9(6) . . ?
Cl4 C2S Cl6 115.5(7) . . ?
Cl5 C2S Cl6 110.2(8) . . ?
Cl4 C2S H2S 105.8 . . ?
Cl5 C2S H2S 105.8 . . ?
Cl6 C2S H2S 105.8 . . ?
Cl7 C3S Cl9 109.3(6) . . ?
Cl7 C3S Cl8 117.8(6) . . ?
Cl9 C3S Cl8 120.5(7) . . ?
Cl7 C3S H3SA 101.8 . . ?
Cl9 C3S H3SA 101.8 . . ?
Cl8 C3S H3SA 101.8 . . ?
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
I1 C11 2.094(6) . ?
I2 C18 2.062(3) . ?
I3 C25 2.074(3) . ?
O1 C7 1.182(8) . ?
O2 C7 1.376(8) . ?
O2 C8 1.393(7) . ?
O3 C14 1.188(8) . ?
O4 C14 1.343(8) . ?
O4 C15 1.391(5) . ?
O5 C21 1.217(7) . ?
O6 C21 1.346(7) . ?
O6 C22 1.374(6) . ?
C1 C6 1.384(9) . ?
C1 C2 1.389(8) . ?
C1 C7 1.482(8) . ?
C2 C3 1.405(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(9) . ?
C3 C14 1.488(8) . ?
C4 C5 1.377(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(7) . ?
C5 C21 1.479(8) . ?
C6 H6 0.9500 . ?
C8 C13 1.372(11) . ?
C8 C9 1.375(12) . ?
C9 C10 1.397(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.367(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.367(11) . ?
C12 C13 1.401(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C1S Cl3 1.705(5) . ?
C1S Cl2 1.706(5) . ?
C1S Cl1 1.709(5) . ?
C1S H1S 1.0000 . ?
C2S Cl4 1.704(5) . ?
C2S Cl5 1.704(5) . ?
C2S Cl6 1.706(5) . ?
C2S H2S 1.0000 . ?
Cl7 C3S 1.697(5) . ?
Cl8 C3S 1.705(5) . ?
Cl9 C3S 1.701(5) . ?
C3S H3SA 1.0000 . ?
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
C6 C1 C2 C3 -0.9(16) . . . . ?
C7 C1 C2 C3 178.8(8) . . . . ?
C1 C2 C3 C4 2.1(17) . . . . ?
C1 C2 C3 C14 -178.8(8) . . . . ?
C2 C3 C4 C5 -1.4(17) . . . . ?
C14 C3 C4 C5 179.4(7) . . . . ?
C3 C4 C5 C6 -0.3(16) . . . . ?
C3 C4 C5 C21 -178.6(7) . . . . ?
C2 C1 C6 C5 -0.8(16) . . . . ?
C7 C1 C6 C5 179.4(7) . . . . ?
C4 C5 C6 C1 1.5(16) . . . . ?
C21 C5 C6 C1 179.8(7) . . . . ?
C8 O2 C7 O1 -0.8(14) . . . . ?
C8 O2 C7 C1 -180.0(7) . . . . ?
C6 C1 C7 O1 -177.5(10) . . . . ?
C2 C1 C7 O1 2.7(14) . . . . ?
C6 C1 C7 O2 1.6(12) . . . . ?
C2 C1 C7 O2 -178.2(8) . . . . ?
C7 O2 C8 C13 75.4(10) . . . . ?
C7 O2 C8 C9 -106.5(9) . . . . ?
C13 C8 C9 C10 0.4(14) . . . . ?
O2 C8 C9 C10 -177.7(8) . . . . ?
C8 C9 C10 C11 1.2(14) . . . . ?
C9 C10 C11 C12 -1.5(13) . . . . ?
C9 C10 C11 I1 -177.0(7) . . . . ?
C10 C11 C12 C13 0.1(13) . . . . ?
I1 C11 C12 C13 175.7(7) . . . . ?
C9 C8 C13 C12 -1.8(14) . . . . ?
O2 C8 C13 C12 176.3(8) . . . . ?
C11 C12 C13 C8 1.6(14) . . . . ?
C15 O4 C14 O3 -1.4(15) . . . . ?
C15 O4 C14 C3 179.8(8) . . . . ?
C4 C3 C14 O3 0.6(15) . . . . ?
C2 C3 C14 O3 -178.5(10) . . . . ?
C4 C3 C14 O4 179.4(9) . . . . ?
C2 C3 C14 O4 0.3(13) . . . . ?
C14 O4 C15 C16 -96.7(8) . . . . ?
C14 O4 C15 C20 86.1(8) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
O4 C15 C16 C17 -177.1(5) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 I2 -176.2(3) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
I2 C18 C19 C20 176.3(3) . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
O4 C15 C20 C19 177.1(5) . . . . ?
C22 O6 C21 O5 -0.9(12) . . . . ?
C22 O6 C21 C5 179.9(7) . . . . ?
C4 C5 C21 O5 178.1(9) . . . . ?
C6 C5 C21 O5 -0.2(13) . . . . ?
C4 C5 C21 O6 -2.7(11) . . . . ?
C6 C5 C21 O6 179.0(8) . . . . ?
C21 O6 C22 C23 103.4(7) . . . . ?
C21 O6 C22 C27 -79.7(7) . . . . ?
O6 C22 C23 C24 176.9(4) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 I3 175.8(3) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
I3 C25 C26 C27 -175.7(3) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
O6 C22 C27 C26 -176.9(4) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653059
