#------------------------------------------------------------------------------
#$Date: 2022-05-07 04:28:17 +0300 (Sat, 07 May 2022) $
#$Revision: 275182 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/46/7204645.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_7204645
loop_
_publ_author_name
'Tanaka, Koichi'
'Tomomori, Akihiro'
'Scott, Janet L.'
_publ_section_title
;
 Novel photochromism of propargylallene in the solid state
;
_journal_issue                   27
_journal_name_full               CrystEngComm
_journal_page_first              147
_journal_paper_doi               10.1039/b303461e
_journal_volume                  5
_journal_year                    2003
_chemical_formula_moiety         'C44 H24 Br2 O2'
_chemical_formula_sum            'C44 H24 Br2 O2'
_chemical_formula_weight         744.45
_chemical_name_common
;
3-(2,7-Dibromo-fluoren-9-ylidene)-2-(9-(3-oxo-3-phenyl-prop-1-
ynyl)-9H-fluoren-9-yl)-1-phenyl-propenone
;
_chemical_name_systematic
; 
3-(2,7-Dibromo-fluoren-9-ylidene)-2-[9-(3-oxo-3-phenyl-prop-1-ynyl)-
9H-fluoren-9-yl]-1-phenyl-propenone 
;
_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                79.1840(10)
_cell_angle_beta                 83.9980(10)
_cell_angle_gamma                68.4360(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1420(2)
_cell_length_b                   9.6756(2)
_cell_length_c                   19.9513(5)
_cell_measurement_temperature    123(2)
_cell_volume                     1610.88(6)
_computing_cell_refinement       'Nonius collect'
_computing_data_collection       'Nonius collect'
_computing_data_reduction        'Nonius collect'
_computing_molecular_graphics    X-Seed
_computing_publication_material  ciftab
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Enraf Nonius Kappa CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7750
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    2.556
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'long prisms'
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.946
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         7750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+2.3636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                5268
_reflns_number_total             7750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303461e.txt
_cod_data_source_block           1
_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               7204645
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
Br1 Br 0.09512(5) 0.67217(5) 0.49223(2) 0.03770(13) Uani 1 1 d . . .
O1 O -0.4121(3) 0.6181(3) 0.39773(13) 0.0305(6) Uani 1 1 d . . .
C1 C -0.1379(4) 0.2453(4) 0.25836(17) 0.0194(7) Uani 1 1 d . . .
Br2 Br -0.65341(5) 0.88887(5) 0.08468(2) 0.03872(13) Uani 1 1 d . . .
O2 O 0.3045(3) 0.5461(3) 0.16685(14) 0.0374(7) Uani 1 1 d . . .
C2 C -0.0001(4) 0.1166(4) 0.28678(17) 0.0198(7) Uani 1 1 d . . .
C3 C 0.0858(4) 0.0974(4) 0.34281(18) 0.0240(8) Uani 1 1 d . . .
H3 H 0.0629 0.1763 0.3688 0.029 Uiso 1 1 calc R . .
C4 C 0.2070(4) -0.0400(4) 0.3606(2) 0.0300(8) Uani 1 1 d . . .
H4 H 0.2684 -0.0551 0.3987 0.036 Uiso 1 1 calc R . .
C5 C 0.2379(4) -0.1547(4) 0.3225(2) 0.0273(8) Uani 1 1 d . . .
H5 H 0.3198 -0.2483 0.3356 0.033 Uiso 1 1 calc R . .
C6 C 0.1531(4) -0.1370(4) 0.26616(19) 0.0257(8) Uani 1 1 d . . .
H6 H 0.1765 -0.2165 0.2406 0.031 Uiso 1 1 calc R . .
C7 C 0.0328(4) 0.0000(4) 0.24769(17) 0.0207(7) Uani 1 1 d . . .
C8 C -0.0780(4) 0.0524(4) 0.19254(17) 0.0216(7) Uani 1 1 d . . .
C9 C -0.0943(4) -0.0171(4) 0.14023(18) 0.0263(8) Uani 1 1 d . . .
H9 H -0.0248 -0.1162 0.1359 0.032 Uiso 1 1 calc R . .
C10 C -0.2126(5) 0.0594(4) 0.09460(19) 0.0310(9) Uani 1 1 d . . .
H10 H -0.2233 0.0125 0.0585 0.037 Uiso 1 1 calc R . .
C11 C -0.3168(5) 0.2048(4) 0.1007(2) 0.0333(9) Uani 1 1 d . . .
H11 H -0.3976 0.2552 0.0689 0.040 Uiso 1 1 calc R . .
C12 C -0.3031(4) 0.2767(4) 0.15319(18) 0.0258(8) Uani 1 1 d . . .
H12 H -0.3736 0.3754 0.1577 0.031 Uiso 1 1 calc R . .
C13 C -0.1832(4) 0.1994(4) 0.19847(17) 0.0211(7) Uani 1 1 d . . .
C14 C -0.2041(4) 0.3735(4) 0.28195(17) 0.0204(7) Uani 1 1 d . . .
C15 C -0.2623(4) 0.4989(3) 0.30741(16) 0.0168(7) Uani 1 1 d . . .
C16 C -0.2096(4) 0.6344(3) 0.27912(16) 0.0179(7) Uani 1 1 d . . .
C17 C -0.1774(4) 0.7139(4) 0.33308(16) 0.0192(7) Uani 1 1 d . . .
C18 C -0.0658(4) 0.6539(4) 0.38177(17) 0.0212(7) Uani 1 1 d . . .
H18 H 0.0024 0.5515 0.3866 0.025 Uiso 1 1 calc R . .
C19 C -0.0571(4) 0.7508(4) 0.42408(17) 0.0252(8) Uani 1 1 d . . .
C20 C -0.1550(4) 0.9004(4) 0.41724(19) 0.0277(8) Uani 1 1 d . . .
H20 H -0.1469 0.9626 0.4473 0.033 Uiso 1 1 calc R . .
C21 C -0.2648(4) 0.9601(4) 0.36676(18) 0.0247(8) Uani 1 1 d . . .
H21 H -0.3313 1.0631 0.3615 0.030 Uiso 1 1 calc R . .
C22 C -0.2763(4) 0.8662(4) 0.32358(17) 0.0199(7) Uani 1 1 d . . .
C23 C -0.3773(4) 0.8956(4) 0.26675(17) 0.0201(7) Uani 1 1 d . . .
C24 C -0.4929(4) 1.0278(4) 0.23711(19) 0.0265(8) Uani 1 1 d . . .
H24 H -0.5158 1.1192 0.2541 0.032 Uiso 1 1 calc R . .
C25 C -0.5733(4) 1.0245(4) 0.18310(19) 0.0276(8) Uani 1 1 d . . .
H25 H -0.6521 1.1139 0.1628 0.033 Uiso 1 1 calc R . .
C26 C -0.5389(4) 0.8902(4) 0.15816(18) 0.0271(8) Uani 1 1 d . . .
C27 C -0.4237(4) 0.7576(4) 0.18684(16) 0.0215(7) Uani 1 1 d . . .
H27 H -0.4009 0.6660 0.1700 0.026 Uiso 1 1 calc R . .
C28 C -0.3437(4) 0.7637(4) 0.24057(17) 0.0194(7) Uani 1 1 d . . .
C29 C -0.0676(4) 0.5868(4) 0.23388(17) 0.0205(7) Uani 1 1 d . . .
C30 C 0.0505(4) 0.5504(4) 0.19958(18) 0.0248(8) Uani 1 1 d . . .
C31 C 0.1925(4) 0.5160(4) 0.15501(19) 0.0250(8) Uani 1 1 d . . .
C32 C 0.1907(4) 0.4467(4) 0.09516(18) 0.0245(8) Uani 1 1 d . . .
C33 C 0.2942(5) 0.4585(4) 0.03950(19) 0.0307(9) Uani 1 1 d . . .
H33 H 0.3626 0.5121 0.0400 0.037 Uiso 1 1 calc R . .
C34 C 0.2967(5) 0.3924(5) -0.0158(2) 0.0386(10) Uani 1 1 d . . .
H34 H 0.3667 0.4010 -0.0537 0.046 Uiso 1 1 calc R . .
C35 C 0.1977(5) 0.3126(4) -0.0171(2) 0.0395(10) Uani 1 1 d . . .
H35 H 0.2011 0.2665 -0.0555 0.047 Uiso 1 1 calc R . .
C36 C 0.0945(5) 0.3006(4) 0.0377(2) 0.0351(9) Uani 1 1 d . . .
H36 H 0.0275 0.2455 0.0372 0.042 Uiso 1 1 calc R . .
C37 C 0.0898(4) 0.3698(4) 0.09328(19) 0.0277(8) Uani 1 1 d . . .
H37 H 0.0169 0.3645 0.1304 0.033 Uiso 1 1 calc R . .
C38 C -0.3849(4) 0.5183(4) 0.36433(16) 0.0186(7) Uani 1 1 d . . .
C39 C -0.4756(4) 0.4138(4) 0.38021(17) 0.0207(7) Uani 1 1 d . . .
C40 C -0.4887(4) 0.3482(4) 0.44732(18) 0.0259(8) Uani 1 1 d . . .
H40 H -0.4325 0.3624 0.4814 0.031 Uiso 1 1 calc R . .
C41 C -0.5833(5) 0.2619(5) 0.4653(2) 0.0321(9) Uani 1 1 d . . .
H41 H -0.5882 0.2132 0.5110 0.039 Uiso 1 1 calc R . .
C42 C -0.6702(5) 0.2475(5) 0.4161(2) 0.0337(9) Uani 1 1 d . . .
H42 H -0.7372 0.1907 0.4285 0.040 Uiso 1 1 calc R . .
C43 C -0.6605(4) 0.3152(4) 0.3491(2) 0.0302(8) Uani 1 1 d . . .
H43 H -0.7222 0.3062 0.3159 0.036 Uiso 1 1 calc R . .
C44 C -0.5607(4) 0.3966(4) 0.33009(18) 0.0251(8) Uani 1 1 d . . .
H44 H -0.5506 0.4398 0.2838 0.030 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 C1 C2 125.8(3) . . ?
C14 C1 C13 128.1(3) . . ?
C2 C1 C13 106.1(3) . . ?
C3 C2 C7 121.2(3) . . ?
C3 C2 C1 130.4(3) . . ?
C7 C2 C1 108.3(3) . . ?
C2 C3 C4 118.6(3) . . ?
C5 C4 C3 120.0(4) . . ?
C6 C5 C4 122.0(3) . . ?
C5 C6 C7 118.5(3) . . ?
C6 C7 C2 119.7(3) . . ?
C6 C7 C8 131.6(3) . . ?
C2 C7 C8 108.7(3) . . ?
C9 C8 C13 119.5(3) . . ?
C9 C8 C7 131.5(3) . . ?
C13 C8 C7 109.0(3) . . ?
C10 C9 C8 119.3(3) . . ?
C9 C10 C11 121.1(4) . . ?
C10 C11 C12 120.6(4) . . ?
C13 C12 C11 118.0(3) . . ?
C12 C13 C8 121.6(3) . . ?
C12 C13 C1 130.6(3) . . ?
C8 C13 C1 107.9(3) . . ?
C15 C14 C1 176.6(4) . . ?
C14 C15 C38 121.3(3) . . ?
C14 C15 C16 121.5(3) . . ?
C38 C15 C16 117.1(3) . . ?
C29 C16 C28 110.7(3) . . ?
C29 C16 C17 108.7(3) . . ?
C28 C16 C17 101.1(3) . . ?
C29 C16 C15 109.9(3) . . ?
C28 C16 C15 110.3(3) . . ?
C17 C16 C15 115.8(3) . . ?
C18 C17 C22 122.6(3) . . ?
C18 C17 C16 127.6(3) . . ?
C22 C17 C16 109.7(3) . . ?
C17 C18 C19 116.8(3) . . ?
C20 C19 C18 122.1(3) . . ?
C20 C19 Br1 119.7(3) . . ?
C18 C19 Br1 118.2(3) . . ?
C19 C20 C21 120.3(3) . . ?
C20 C21 C22 119.0(3) . . ?
C21 C22 C17 119.1(3) . . ?
C21 C22 C23 131.6(3) . . ?
C17 C22 C23 109.3(3) . . ?
C28 C23 C24 119.4(3) . . ?
C28 C23 C22 109.3(3) . . ?
C24 C23 C22 131.3(3) . . ?
C25 C24 C23 119.5(3) . . ?
C24 C25 C26 120.1(3) . . ?
C27 C26 C25 121.2(3) . . ?
C27 C26 Br2 119.8(3) . . ?
C25 C26 Br2 119.0(3) . . ?
C28 C27 C26 117.8(3) . . ?
C27 C28 C23 122.0(3) . . ?
C27 C28 C16 127.4(3) . . ?
C23 C28 C16 110.6(3) . . ?
C30 C29 C16 176.8(4) . . ?
C29 C30 C31 176.2(4) . . ?
O2 C31 C30 120.7(3) . . ?
O2 C31 C32 122.6(3) . . ?
C30 C31 C32 116.6(3) . . ?
C37 C32 C33 119.5(3) . . ?
C37 C32 C31 121.7(3) . . ?
C33 C32 C31 118.8(3) . . ?
C34 C33 C32 119.8(4) . . ?
C33 C34 C35 120.7(4) . . ?
C36 C35 C34 120.0(4) . . ?
C35 C36 C37 119.4(4) . . ?
C32 C37 C36 120.6(3) . . ?
O1 C38 C15 120.6(3) . . ?
O1 C38 C39 119.5(3) . . ?
C15 C38 C39 119.9(3) . . ?
C40 C39 C44 120.1(3) . . ?
C40 C39 C38 118.5(3) . . ?
C44 C39 C38 120.9(3) . . ?
C39 C40 C41 120.5(3) . . ?
C42 C41 C40 119.5(4) . . ?
C41 C42 C43 120.5(3) . . ?
C42 C43 C44 120.4(3) . . ?
C43 C44 C39 119.0(3) . . ?
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
Br1 C19 1.896(4) . ?
O1 C38 1.211(4) . ?
C1 C14 1.317(5) . ?
C1 C2 1.480(5) . ?
C1 C13 1.495(5) . ?
Br2 C26 1.893(4) . ?
O2 C31 1.218(4) . ?
C2 C3 1.378(5) . ?
C2 C7 1.415(5) . ?
C3 C4 1.394(5) . ?
C4 C5 1.390(5) . ?
C5 C6 1.380(5) . ?
C6 C7 1.390(5) . ?
C7 C8 1.463(5) . ?
C8 C9 1.391(5) . ?
C8 C13 1.413(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.398(6) . ?
C11 C12 1.402(5) . ?
C12 C13 1.388(5) . ?
C14 C15 1.309(5) . ?
C15 C38 1.497(5) . ?
C15 C16 1.548(4) . ?
C16 C29 1.478(5) . ?
C16 C28 1.539(5) . ?
C16 C17 1.544(5) . ?
C17 C18 1.372(5) . ?
C17 C22 1.405(5) . ?
C18 C19 1.401(5) . ?
C19 C20 1.384(5) . ?
C20 C21 1.387(5) . ?
C21 C22 1.401(5) . ?
C22 C23 1.457(5) . ?
C23 C28 1.387(5) . ?
C23 C24 1.398(5) . ?
C24 C25 1.377(5) . ?
C25 C26 1.395(5) . ?
C26 C27 1.393(5) . ?
C27 C28 1.381(5) . ?
C29 C30 1.189(5) . ?
C30 C31 1.463(5) . ?
C31 C32 1.480(5) . ?
C32 C37 1.388(5) . ?
C32 C33 1.398(5) . ?
C33 C34 1.370(6) . ?
C34 C35 1.393(6) . ?
C35 C36 1.383(6) . ?
C36 C37 1.389(6) . ?
C38 C39 1.501(4) . ?
C39 C40 1.383(5) . ?
C39 C44 1.397(5) . ?
C40 C41 1.388(5) . ?
C41 C42 1.381(5) . ?
C42 C43 1.384(6) . ?
C43 C44 1.393(5) . ?
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
C14 C1 C2 C3 2.1(6) . . . . ?
C13 C1 C2 C3 -178.3(3) . . . . ?
C14 C1 C2 C7 179.1(3) . . . . ?
C13 C1 C2 C7 -1.3(3) . . . . ?
C7 C2 C3 C4 0.0(5) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C5 C6 C7 C2 -0.3(5) . . . . ?
C5 C6 C7 C8 -178.9(3) . . . . ?
C3 C2 C7 C6 0.4(5) . . . . ?
C1 C2 C7 C6 -176.9(3) . . . . ?
C3 C2 C7 C8 179.3(3) . . . . ?
C1 C2 C7 C8 2.0(3) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C2 C7 C8 C9 179.1(3) . . . . ?
C6 C7 C8 C13 176.8(3) . . . . ?
C2 C7 C8 C13 -1.9(4) . . . . ?
C13 C8 C9 C10 0.5(5) . . . . ?
C7 C8 C9 C10 179.4(3) . . . . ?
C8 C9 C10 C11 -0.6(5) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C10 C11 C12 C13 0.1(5) . . . . ?
C11 C12 C13 C8 -0.3(5) . . . . ?
C11 C12 C13 C1 179.4(3) . . . . ?
C9 C8 C13 C12 0.0(5) . . . . ?
C7 C8 C13 C12 -179.1(3) . . . . ?
C9 C8 C13 C1 -179.8(3) . . . . ?
C7 C8 C13 C1 1.1(4) . . . . ?
C14 C1 C13 C12 -0.1(6) . . . . ?
C2 C1 C13 C12 -179.6(3) . . . . ?
C14 C1 C13 C8 179.7(3) . . . . ?
C2 C1 C13 C8 0.1(3) . . . . ?
C2 C1 C14 C15 17(6) . . . . ?
C13 C1 C14 C15 -163(6) . . . . ?
C1 C14 C15 C38 -104(6) . . . . ?
C1 C14 C15 C16 77(6) . . . . ?
C14 C15 C16 C29 -12.6(4) . . . . ?
C38 C15 C16 C29 168.6(3) . . . . ?
C14 C15 C16 C28 109.8(4) . . . . ?
C38 C15 C16 C28 -69.1(4) . . . . ?
C14 C15 C16 C17 -136.2(3) . . . . ?
C38 C15 C16 C17 44.9(4) . . . . ?
C29 C16 C17 C18 -62.1(4) . . . . ?
C28 C16 C17 C18 -178.6(3) . . . . ?
C15 C16 C17 C18 62.2(4) . . . . ?
C29 C16 C17 C22 114.7(3) . . . . ?
C28 C16 C17 C22 -1.8(3) . . . . ?
C15 C16 C17 C22 -121.0(3) . . . . ?
C22 C17 C18 C19 2.1(5) . . . . ?
C16 C17 C18 C19 178.4(3) . . . . ?
C17 C18 C19 C20 -0.5(5) . . . . ?
C17 C18 C19 Br1 179.8(2) . . . . ?
C18 C19 C20 C21 -0.9(5) . . . . ?
Br1 C19 C20 C21 178.8(2) . . . . ?
C19 C20 C21 C22 0.8(5) . . . . ?
C20 C21 C22 C17 0.7(5) . . . . ?
C20 C21 C22 C23 -179.6(3) . . . . ?
C18 C17 C22 C21 -2.2(5) . . . . ?
C16 C17 C22 C21 -179.1(3) . . . . ?
C18 C17 C22 C23 178.0(3) . . . . ?
C16 C17 C22 C23 1.1(3) . . . . ?
C21 C22 C23 C28 -179.5(3) . . . . ?
C17 C22 C23 C28 0.3(4) . . . . ?
C21 C22 C23 C24 1.0(6) . . . . ?
C17 C22 C23 C24 -179.2(3) . . . . ?
C28 C23 C24 C25 1.0(5) . . . . ?
C22 C23 C24 C25 -179.6(3) . . . . ?
C23 C24 C25 C26 -0.2(5) . . . . ?
C24 C25 C26 C27 -0.1(5) . . . . ?
C24 C25 C26 Br2 179.2(3) . . . . ?
C25 C26 C27 C28 -0.4(5) . . . . ?
Br2 C26 C27 C28 -179.7(2) . . . . ?
C26 C27 C28 C23 1.3(5) . . . . ?
C26 C27 C28 C16 -178.3(3) . . . . ?
C24 C23 C28 C27 -1.5(5) . . . . ?
C22 C23 C28 C27 178.9(3) . . . . ?
C24 C23 C28 C16 178.1(3) . . . . ?
C22 C23 C28 C16 -1.5(4) . . . . ?
C29 C16 C28 C27 66.5(4) . . . . ?
C17 C16 C28 C27 -178.4(3) . . . . ?
C15 C16 C28 C27 -55.3(4) . . . . ?
C29 C16 C28 C23 -113.1(3) . . . . ?
C17 C16 C28 C23 2.0(3) . . . . ?
C15 C16 C28 C23 125.1(3) . . . . ?
C28 C16 C29 C30 119(6) . . . . ?
C17 C16 C29 C30 9(6) . . . . ?
C15 C16 C29 C30 -119(6) . . . . ?
C16 C29 C30 C31 -88(9) . . . . ?
C29 C30 C31 O2 81(6) . . . . ?
C29 C30 C31 C32 -98(6) . . . . ?
O2 C31 C32 C37 158.9(4) . . . . ?
C30 C31 C32 C37 -22.2(5) . . . . ?
O2 C31 C32 C33 -20.6(5) . . . . ?
C30 C31 C32 C33 158.2(3) . . . . ?
C37 C32 C33 C34 -0.9(5) . . . . ?
C31 C32 C33 C34 178.6(4) . . . . ?
C32 C33 C34 C35 -0.4(6) . . . . ?
C33 C34 C35 C36 0.5(6) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C33 C32 C37 C36 2.1(5) . . . . ?
C31 C32 C37 C36 -177.4(3) . . . . ?
C35 C36 C37 C32 -1.9(6) . . . . ?
C14 C15 C38 O1 163.2(3) . . . . ?
C16 C15 C38 O1 -18.0(5) . . . . ?
C14 C15 C38 C39 -17.0(5) . . . . ?
C16 C15 C38 C39 161.9(3) . . . . ?
O1 C38 C39 C40 -49.1(5) . . . . ?
C15 C38 C39 C40 131.1(3) . . . . ?
O1 C38 C39 C44 123.4(4) . . . . ?
C15 C38 C39 C44 -56.4(4) . . . . ?
C44 C39 C40 C41 1.5(5) . . . . ?
C38 C39 C40 C41 174.1(3) . . . . ?
C39 C40 C41 C42 -3.0(6) . . . . ?
C40 C41 C42 C43 1.6(6) . . . . ?
C41 C42 C43 C44 1.1(6) . . . . ?
C42 C43 C44 C39 -2.5(5) . . . . ?
C40 C39 C44 C43 1.2(5) . . . . ?
C38 C39 C44 C43 -171.1(3) . . . . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-07T04:25:00+03:00
;
 Replaced the '&#x00A5;' sequences with backslash symbols ('\')
 in multiple data values.
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9311516
