#------------------------------------------------------------------------------
#$Date: 2021-05-14 07:50:23 +0300 (Fri, 14 May 2021) $
#$Revision: 265211 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/88/2108801.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_2108801
loop_
_publ_author_name
'Hamilton, Victoria'
'Harris, Connah'
'Hall, Charlie L.'
'Potticary, Jason'
'Cremeens, Matthew E.'
'D'Ambruoso, Gemma D.'
'Matsumoto, Masaomi'
'Warren, Stephen D.'
'Pridmore, Natalie E.'
'Sparkes, Hazel A.'
'Hall, Simon R.'
_publ_section_title
;
 Structural effects of halogen bonding in iodochalcones
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520621002961
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C15 H10 F I O'
_chemical_formula_moiety         'C15 H10 F I O'
_chemical_formula_sum            'C15 H10 F I O'
_chemical_formula_weight         352.13
_chemical_name_common
;
4'-Iodo-3-fluorochalcone
;
_chemical_name_systematic
;
(2E)-3-(3-Fluorophenyl)-1-(4-iodophenyl)prop-2-en-1-one
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                103.101(2)
_cell_angle_beta                 95.160(2)
_cell_angle_gamma                98.186(2)
_cell_formula_units_Z            4
_cell_length_a                   6.1200(2)
_cell_length_b                   10.7976(3)
_cell_length_c                   20.3875(7)
_cell_measurement_reflns_used    9911
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.94
_cell_measurement_theta_min      2.43
_cell_volume                     1288.32(7)
_computing_cell_refinement       'SAINT (Bruker, 2016)'
_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2016)'
_computing_molecular_graphics    'OLEX2 (Dolomanov et al., 2009)'
_computing_publication_material  'OLEX2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL2018 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker area detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'Bruker APEXII Kappa CCD area detector'
_diffrn_measurement_device_type  'Bruker APEXII Kappa CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23620
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.974
_diffrn_reflns_theta_min         1.034
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.482
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       block
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.431
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0222
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0222P)²+0.4226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0512
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5279
_reflns_number_total             6172
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            bm5139sup1.cif
_cod_data_source_block           ep2m
_cod_database_code               2108801
_publcif_datablock.id            {af64e5c3-f862-4d02-bf81-e256df6cd3cb}
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_exptl_absorpt_special_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0644 before and 0.0421 after correction. The Ratio 
of minimum to maximum transmission is 0.7438. The λ/2 correction 
factor is Not present.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C11(H11), C13(H13), C14(H14),
 C15(H15), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23), C24(H24), C26(H26),
  C28(H28), C29(H29), C30(H30)
;
_olex2_exptl_crystal_mounting_method
'Mounted on glass capillary using parafin oil'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 1.36555(2) -0.01728(2) 0.63593(2) 0.02351(5) Uani 1 1 d . . . . .
F1 F 0.4599(2) 0.67105(14) 0.25145(7) 0.0307(3) Uani 1 1 d . . . . .
O1 O 0.6655(3) 0.38312(17) 0.53627(9) 0.0312(4) Uani 1 1 d . . . . .
C1 C 0.8089(4) 0.3402(2) 0.50417(12) 0.0190(5) Uani 1 1 d . . . . .
C2 C 0.8480(4) 0.3726(2) 0.43902(11) 0.0179(4) Uani 1 1 d . . . . .
H2 H 0.960282 0.338856 0.414639 0.021 Uiso 1 1 calc R . . . .
C3 C 0.7264(3) 0.4490(2) 0.41422(11) 0.0179(4) Uani 1 1 d . . . . .
H3 H 0.615966 0.480071 0.440404 0.021 Uiso 1 1 calc R . . . .
C4 C 0.9441(3) 0.2544(2) 0.53183(11) 0.0172(4) Uani 1 1 d . . . . .
C5 C 0.8831(4) 0.2159(2) 0.58929(12) 0.0215(5) Uani 1 1 d . . . . .
H5 H 0.756939 0.243206 0.608501 0.026 Uiso 1 1 calc R . . . .
C6 C 1.0022(4) 0.1390(2) 0.61890(12) 0.0216(5) Uani 1 1 d . . . . .
H6 H 0.958956 0.113591 0.658152 0.026 Uiso 1 1 calc R . . . .
C7 C 1.1868(4) 0.0991(2) 0.59038(11) 0.0190(5) Uani 1 1 d . . . . .
C8 C 1.2509(4) 0.1360(2) 0.53339(12) 0.0212(5) Uani 1 1 d . . . . .
H8 H 1.377503 0.108810 0.514451 0.025 Uiso 1 1 calc R . . . .
C9 C 1.1293(4) 0.2130(2) 0.50399(11) 0.0192(5) Uani 1 1 d . . . . .
H9 H 1.172452 0.237853 0.464585 0.023 Uiso 1 1 calc R . . . .
C10 C 0.7455(3) 0.4897(2) 0.35101(11) 0.0170(4) Uani 1 1 d . . . . .
C11 C 0.5933(4) 0.5627(2) 0.33085(11) 0.0184(4) Uani 1 1 d . . . . .
H11 H 0.481348 0.586984 0.358183 0.022 Uiso 1 1 calc R . . . .
C12 C 0.6081(4) 0.5989(2) 0.27056(11) 0.0209(5) Uani 1 1 d . . . . .
C13 C 0.7660(4) 0.5665(2) 0.22861(12) 0.0247(5) Uani 1 1 d . . . . .
H13 H 0.770657 0.591976 0.187056 0.030 Uiso 1 1 calc R . . . .
C14 C 0.9179(4) 0.4950(3) 0.24956(12) 0.0276(5) Uani 1 1 d . . . . .
H14 H 1.030115 0.471804 0.222103 0.033 Uiso 1 1 calc R . . . .
C15 C 0.9086(4) 0.4569(2) 0.30975(12) 0.0229(5) Uani 1 1 d . . . . .
H15 H 1.014160 0.407912 0.323117 0.027 Uiso 1 1 calc R . . . .
I2 I 1.34320(2) 1.22178(2) 0.27403(2) 0.02419(5) Uani 1 1 d . . . . .
F2 F -0.2840(2) 0.90338(13) -0.06543(8) 0.0326(3) Uani 1 1 d . . . . .
O2 O 0.6838(2) 0.64905(15) 0.07814(8) 0.0209(3) Uani 1 1 d . . . . .
C16 C 0.6377(3) 0.7580(2) 0.08590(11) 0.0163(4) Uani 1 1 d . . . . .
C17 C 0.4295(3) 0.7795(2) 0.05074(11) 0.0179(4) Uani 1 1 d . . . . .
H17 H 0.389537 0.863006 0.059915 0.021 Uiso 1 1 calc R . . . .
C18 C 0.2975(3) 0.6819(2) 0.00618(11) 0.0159(4) Uani 1 1 d . . . . .
H18 H 0.346646 0.600844 -0.001302 0.019 Uiso 1 1 calc R . . . .
C19 C 0.7950(3) 0.8707(2) 0.13102(11) 0.0160(4) Uani 1 1 d . . . . .
C20 C 0.9986(3) 0.8468(2) 0.15839(12) 0.0192(5) Uani 1 1 d . . . . .
H20 H 1.030903 0.761512 0.148211 0.023 Uiso 1 1 calc R . . . .
C21 C 1.1530(4) 0.9455(2) 0.19995(12) 0.0201(5) Uani 1 1 d . . . . .
H21 H 1.290445 0.928546 0.218537 0.024 Uiso 1 1 calc R . . . .
C22 C 1.1047(3) 1.0695(2) 0.21416(11) 0.0184(4) Uani 1 1 d . . . . .
C23 C 0.9043(4) 1.0961(2) 0.18863(12) 0.0218(5) Uani 1 1 d . . . . .
H23 H 0.872002 1.181388 0.199581 0.026 Uiso 1 1 calc R . . . .
C24 C 0.7505(4) 0.9956(2) 0.14655(12) 0.0210(5) Uani 1 1 d . . . . .
H24 H 0.613047 1.013014 0.128215 0.025 Uiso 1 1 calc R . . . .
C25 C 0.0865(3) 0.6851(2) -0.03245(11) 0.0151(4) Uani 1 1 d . . . . .
C26 C 0.0024(4) 0.7995(2) -0.03130(11) 0.0192(5) Uani 1 1 d . . . . .
H26 H 0.084947 0.880309 -0.006366 0.023 Uiso 1 1 calc R . . . .
C27 C -0.2018(4) 0.7921(2) -0.06701(12) 0.0211(5) Uani 1 1 d . . . . .
C28 C -0.3296(4) 0.6781(2) -0.10412(12) 0.0212(5) Uani 1 1 d . . . . .
H28 H -0.470738 0.677240 -0.127992 0.025 Uiso 1 1 calc R . . . .
C29 C -0.2463(4) 0.5647(2) -0.10560(11) 0.0196(5) Uani 1 1 d . . . . .
H29 H -0.330917 0.484526 -0.130658 0.024 Uiso 1 1 calc R . . . .
C30 C -0.0388(4) 0.5682(2) -0.07041(11) 0.0176(4) Uani 1 1 d . . . . .
H30 H 0.018287 0.490306 -0.072212 0.021 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'
I I -0.4742 1.8119 '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'
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
O1 C1 C2 120.6(2) . . ?
O1 C1 C4 118.9(2) . . ?
C2 C1 C4 120.5(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(2) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 116.6 . . ?
C2 C3 C10 126.8(2) . . ?
C10 C3 H3 116.6 . . ?
C5 C4 C1 117.7(2) . . ?
C5 C4 C9 118.7(2) . . ?
C9 C4 C1 123.6(2) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.3(2) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.5 . . ?
C5 C6 C7 119.1(2) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 I1 118.55(17) . . ?
C8 C7 I1 120.68(17) . . ?
C8 C7 C6 120.8(2) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C4 C9 H9 119.7 . . ?
C8 C9 C4 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C3 118.7(2) . . ?
C11 C10 C15 118.9(2) . . ?
C15 C10 C3 122.4(2) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 C10 118.8(2) . . ?
C12 C11 H11 120.6 . . ?
F1 C12 C11 118.5(2) . . ?
F1 C12 C13 118.1(2) . . ?
C13 C12 C11 123.4(2) . . ?
C12 C13 H13 121.4 . . ?
C12 C13 C14 117.2(2) . . ?
C14 C13 H13 121.4 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.5 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.6(2) . . ?
C14 C15 H15 119.7 . . ?
O2 C16 C17 120.59(19) . . ?
O2 C16 C19 119.74(19) . . ?
C17 C16 C19 119.66(18) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 116.2 . . ?
C17 C18 C25 127.6(2) . . ?
C25 C18 H18 116.2 . . ?
C20 C19 C16 117.37(19) . . ?
C24 C19 C16 123.86(19) . . ?
C24 C19 C20 118.8(2) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.9(2) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.5 . . ?
C20 C21 C22 119.1(2) . . ?
C22 C21 H21 120.5 . . ?
C21 C22 I2 119.47(15) . . ?
C23 C22 I2 119.01(17) . . ?
C23 C22 C21 121.5(2) . . ?
C22 C23 H23 120.6 . . ?
C22 C23 C24 118.8(2) . . ?
C24 C23 H23 120.6 . . ?
C19 C24 C23 121.0(2) . . ?
C19 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C26 C25 C18 122.73(19) . . ?
C30 C25 C18 118.18(19) . . ?
C30 C25 C26 119.07(19) . . ?
C25 C26 H26 120.8 . . ?
C27 C26 C25 118.4(2) . . ?
C27 C26 H26 120.8 . . ?
F2 C27 C26 118.4(2) . . ?
F2 C27 C28 118.0(2) . . ?
C26 C27 C28 123.7(2) . . ?
C27 C28 H28 121.0 . . ?
C27 C28 C29 118.0(2) . . ?
C29 C28 H28 121.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(2) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.7(2) . . ?
C29 C30 H30 119.6 . . ?
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 C7 2.092(2) . ?
F1 C12 1.363(3) . ?
O1 C1 1.222(3) . ?
C1 C2 1.479(3) . ?
C1 C4 1.495(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.337(3) . ?
C3 H3 0.9500 . ?
C3 C10 1.462(3) . ?
C4 C5 1.393(3) . ?
C4 C9 1.397(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.394(3) . ?
C7 C8 1.382(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(3) . ?
C10 C15 1.395(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(3) . ?
C12 C13 1.377(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(3) . ?
C15 H15 0.9500 . ?
I2 C22 2.100(2) . ?
F2 C27 1.363(2) . ?
O2 C16 1.228(3) . ?
C16 C17 1.479(3) . ?
C16 C19 1.501(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.334(3) . ?
C18 H18 0.9500 . ?
C18 C25 1.460(3) . ?
C19 C20 1.401(3) . ?
C19 C24 1.386(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(3) . ?
C22 C23 1.383(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(3) . ?
C25 C30 1.399(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(3) . ?
C27 C28 1.377(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(3) . ?
C30 H30 0.9500 . ?
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
I1 C7 C8 C9 179.84(16) . . . . ?
F1 C12 C13 C14 178.8(2) . . . . ?
O1 C1 C2 C3 -0.2(3) . . . . ?
O1 C1 C4 C5 7.0(3) . . . . ?
O1 C1 C4 C9 -171.8(2) . . . . ?
C1 C2 C3 C10 179.8(2) . . . . ?
C1 C4 C5 C6 -178.6(2) . . . . ?
C1 C4 C9 C8 178.3(2) . . . . ?
C2 C1 C4 C5 -173.0(2) . . . . ?
C2 C1 C4 C9 8.2(3) . . . . ?
C2 C3 C10 C11 175.5(2) . . . . ?
C2 C3 C10 C15 -3.6(4) . . . . ?
C3 C10 C11 C12 -178.6(2) . . . . ?
C3 C10 C15 C14 178.5(2) . . . . ?
C4 C1 C2 C3 179.7(2) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C4 C9 C8 -0.5(3) . . . . ?
C5 C6 C7 I1 179.95(17) . . . . ?
C5 C6 C7 C8 0.2(3) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C7 C8 C9 C4 0.5(3) . . . . ?
C9 C4 C5 C6 0.3(3) . . . . ?
C10 C11 C12 F1 -179.47(19) . . . . ?
C10 C11 C12 C13 0.2(3) . . . . ?
C11 C10 C15 C14 -0.6(3) . . . . ?
C11 C12 C13 C14 -0.8(3) . . . . ?
C12 C13 C14 C15 0.7(4) . . . . ?
C13 C14 C15 C10 -0.1(4) . . . . ?
C15 C10 C11 C12 0.5(3) . . . . ?
I2 C22 C23 C24 177.27(17) . . . . ?
F2 C27 C28 C29 -179.8(2) . . . . ?
O2 C16 C17 C18 -5.1(3) . . . . ?
O2 C16 C19 C20 5.0(3) . . . . ?
O2 C16 C19 C24 -175.4(2) . . . . ?
C16 C17 C18 C25 179.4(2) . . . . ?
C16 C19 C20 C21 179.5(2) . . . . ?
C16 C19 C24 C23 -179.7(2) . . . . ?
C17 C16 C19 C20 -174.6(2) . . . . ?
C17 C16 C19 C24 5.1(3) . . . . ?
C17 C18 C25 C26 5.7(4) . . . . ?
C17 C18 C25 C30 -172.4(2) . . . . ?
C18 C25 C26 C27 -177.3(2) . . . . ?
C18 C25 C30 C29 176.9(2) . . . . ?
C19 C16 C17 C18 174.4(2) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C19 C24 C23 -0.1(3) . . . . ?
C20 C21 C22 I2 -177.51(17) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C22 C23 C24 C19 0.8(4) . . . . ?
C24 C19 C20 C21 -0.2(3) . . . . ?
C25 C26 C27 F2 179.53(19) . . . . ?
C25 C26 C27 C28 0.0(4) . . . . ?
C26 C25 C30 C29 -1.2(3) . . . . ?
C26 C27 C28 C29 -0.3(4) . . . . ?
C27 C28 C29 C30 -0.2(3) . . . . ?
C28 C29 C30 C25 1.0(3) . . . . ?
C30 C25 C26 C27 0.8(3) . . . . ?

_cod_database_fobs_code 2108801
