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#$Date: 2022-05-07 06:19:58 +0300 (Sat, 07 May 2022) $
#$Revision: 275199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/15/4121506.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_4121506
loop_
_publ_author_name
'Morisaki, Yasuhiro'
'Gon, Masayuki'
'Sasamori, Takahiro'
'Tokitoh, Norihiro'
'Chujo, Yoshiki'
_publ_section_title
;
 Planar chiral tetrasubstituted [2.2]paracyclophane: optical resolution
 and functionalization.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3350
_journal_page_last               3353
_journal_paper_doi               10.1021/ja412197j
_journal_volume                  136
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C72 H60, 4(H2 O)'
_chemical_formula_sum            'C72 H68 O4'
_chemical_formula_weight         997.26
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 94.822(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   31.272(5)
_cell_length_b                   20.035(3)
_cell_length_c                   9.3941(14)
_cell_measurement_temperature    103(2)
_cell_volume                     5864.9(16)
_computing_cell_refinement       HKL2000
_computing_data_collection       CrystalClear
_computing_data_reduction        HKL2000
_computing_molecular_graphics    'Yadokari-XG 2011 (Wakita Nemoto et al., 2011)'
_computing_publication_material  'Yadokari-XG 2011 (Wakita,Nemoto et al., 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_av_sigmaI/netI    0.0468
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            53443
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_T_max  0.9980
_exptl_absorpt_correction_T_min  0.9919
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 MULABS - Empirical Correction for Absorption Anisotropy.
 Blessing, R. H., Acta Cryst., A51, 33-38 (1995).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2128
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.764
_refine_diff_density_min         -0.317
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.385
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5059
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.392
_refine_ls_R_factor_all          0.1817
_refine_ls_R_factor_gt           0.1185
_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)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3363
_refine_ls_wR_factor_ref         0.3960
_reflns_number_gt                2733
_reflns_number_total             5059
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja412197j_si_004.cif
_cod_data_source_block           rac
_cod_original_cell_volume        5864.8(14)
_cod_original_sg_symbol_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4121506
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
C1 C 0.00787(15) 0.2944(3) 0.5466(6) 0.0782(14) Uani 1 1 d . . .
H1 H -0.0093 0.3205 0.6107 0.094 Uiso 1 1 calc R . .
H2 H 0.0382 0.2956 0.5864 0.094 Uiso 1 1 calc R . .
C2 C -0.00835(15) 0.2200(3) 0.5410(5) 0.0782(14) Uani 1 1 d . . .
H3 H 0.0086 0.1935 0.6148 0.094 Uiso 1 1 calc R . .
H4 H -0.0388 0.2187 0.5629 0.094 Uiso 1 1 calc R . .
C3 C 0.00412(15) 0.3257(2) 0.3988(6) 0.0738(13) Uani 1 1 d . . .
C4 C 0.03963(15) 0.3321(2) 0.3219(6) 0.0739(14) Uani 1 1 d . . .
H5 H 0.0672 0.3350 0.3720 0.089 Uiso 1 1 calc R . .
C5 C 0.03635(14) 0.3343(2) 0.1754(6) 0.0720(13) Uani 1 1 d . . .
C6 C 0.07361(14) 0.3376(2) 0.0981(6) 0.0718(13) Uani 1 1 d . . .
C7 C 0.10315(14) 0.3421(2) 0.0252(6) 0.0701(13) Uani 1 1 d . . .
C8 C 0.13842(14) 0.3458(2) -0.0632(5) 0.0690(13) Uani 1 1 d . . .
C9 C 0.13427(15) 0.3825(2) -0.1892(6) 0.0726(13) Uani 1 1 d . . .
H6 H 0.1079 0.4047 -0.2153 0.087 Uiso 1 1 calc R . .
C10 C 0.16760(16) 0.3877(3) -0.2784(6) 0.0777(14) Uani 1 1 d . . .
C11 C 0.20484(17) 0.3528(3) -0.2385(6) 0.0876(16) Uani 1 1 d . . .
H7 H 0.2275 0.3536 -0.2997 0.105 Uiso 1 1 calc R . .
C12 C 0.21017(15) 0.3176(3) -0.1161(6) 0.0853(16) Uani 1 1 d . . .
H8 H 0.2364 0.2947 -0.0926 0.102 Uiso 1 1 calc R . .
C13 C 0.17732(15) 0.3145(3) -0.0222(6) 0.0772(14) Uani 1 1 d . . .
C14 C 0.18323(14) 0.2808(3) 0.1102(6) 0.0793(14) Uani 1 1 d . . .
C15 C 0.18695(14) 0.2526(3) 0.2237(7) 0.0798(14) Uani 1 1 d . . .
C16 C 0.18886(15) 0.2236(3) 0.3555(7) 0.0801(14) Uani 1 1 d . . .
C17 C 0.18783(15) 0.1982(3) 0.4696(7) 0.0785(14) Uani 1 1 d . . .
C18 C 0.18166(15) 0.1678(3) 0.6017(6) 0.0729(13) Uani 1 1 d . . .
C19 C 0.21479(16) 0.1509(3) 0.7016(6) 0.0834(15) Uani 1 1 d . . .
H9 H 0.2434 0.1615 0.6833 0.100 Uiso 1 1 calc R . .
C20 C 0.20755(16) 0.1192(3) 0.8260(6) 0.0812(15) Uani 1 1 d . . .
H10 H 0.2313 0.1075 0.8910 0.097 Uiso 1 1 calc R . .
C21 C 0.16669(16) 0.1038(3) 0.8595(5) 0.0770(14) Uani 1 1 d . . .
C22 C 0.13305(16) 0.1213(3) 0.7614(5) 0.0765(14) Uani 1 1 d . . .
H11 H 0.1046 0.1112 0.7824 0.092 Uiso 1 1 calc R . .
C23 C 0.13938(15) 0.1530(2) 0.6336(5) 0.0721(13) Uani 1 1 d . . .
C24 C 0.10381(16) 0.1666(2) 0.5314(6) 0.0724(13) Uani 1 1 d . . .
C25 C 0.07347(15) 0.1746(2) 0.4463(6) 0.0731(13) Uani 1 1 d . . .
C26 C 0.03628(14) 0.1801(2) 0.3474(6) 0.0705(13) Uani 1 1 d . . .
C27 C 0.03976(14) 0.1829(2) 0.1996(6) 0.0700(13) Uani 1 1 d . . .
H12 H 0.0674 0.1804 0.1653 0.084 Uiso 1 1 calc R . .
C28 C -0.00439(15) 0.1893(2) 0.3980(5) 0.0728(13) Uani 1 1 d . . .
C29 C 0.16374(16) 0.4292(3) -0.4147(6) 0.0837(15) Uani 1 1 d . . .
C30 C 0.1968(2) 0.4832(4) -0.4048(9) 0.148(3) Uani 1 1 d . . .
H13 H 0.1944 0.5095 -0.4931 0.222 Uiso 1 1 calc R . .
H14 H 0.2255 0.4633 -0.3910 0.222 Uiso 1 1 calc R . .
H15 H 0.1922 0.5124 -0.3237 0.222 Uiso 1 1 calc R . .
C31 C 0.1657(3) 0.3855(4) -0.5440(8) 0.141(3) Uani 1 1 d . . .
H16 H 0.1633 0.4132 -0.6303 0.212 Uiso 1 1 calc R . .
H17 H 0.1420 0.3534 -0.5482 0.212 Uiso 1 1 calc R . .
H18 H 0.1931 0.3615 -0.5378 0.212 Uiso 1 1 calc R . .
C32 C 0.1185(2) 0.4650(4) -0.4398(9) 0.131(3) Uani 1 1 d . . .
H19 H 0.1173 0.4907 -0.5288 0.197 Uiso 1 1 calc R . .
H20 H 0.1145 0.4951 -0.3597 0.197 Uiso 1 1 calc R . .
H21 H 0.0957 0.4313 -0.4463 0.197 Uiso 1 1 calc R . .
C33 C 0.15755(16) 0.0660(3) 0.9936(5) 0.0810(15) Uani 1 1 d . . .
C34 C 0.1975(2) 0.0517(5) 1.0903(8) 0.153(4) Uani 1 1 d . . .
H22 H 0.2177 0.0259 1.0379 0.230 Uiso 1 1 calc R . .
H23 H 0.1899 0.0261 1.1733 0.230 Uiso 1 1 calc R . .
H24 H 0.2109 0.0939 1.1225 0.230 Uiso 1 1 calc R . .
C35 C 0.1377(3) -0.0024(4) 0.9462(8) 0.132(3) Uani 1 1 d . . .
H25 H 0.1583 -0.0276 0.8942 0.198 Uiso 1 1 calc R . .
H26 H 0.1114 0.0049 0.8840 0.198 Uiso 1 1 calc R . .
H27 H 0.1309 -0.0278 1.0307 0.198 Uiso 1 1 calc R . .
C36 C 0.1256(2) 0.1046(3) 1.0708(7) 0.107(2) Uani 1 1 d . . .
H28 H 0.1195 0.0806 1.1575 0.160 Uiso 1 1 calc R . .
H29 H 0.0991 0.1100 1.0086 0.160 Uiso 1 1 calc R . .
H30 H 0.1375 0.1487 1.0968 0.160 Uiso 1 1 calc R . .
O1 O 0.0077(13) 0.4917(10) -0.058(4) 0.241(18) Uani 0.50 1 d PD A -1
H31 H 0.029(3) 0.526(5) -0.075(11) 0.09(3) Uiso 0.50 1 d PD B -1
H32 H -0.0216(13) 0.490(3) -0.104(6) 0.000(12) Uiso 0.50 1 d PD C -1
O2 O -0.0126(5) 0.5166(9) 0.2930(19) 0.219(9) Uani 0.50 1 d PDU D -2
H33 H -0.0295 0.5182 0.1921 0.263 Uiso 0.50 1 d PD E -2
H34 H 0.0165 0.5190 0.3409 0.263 Uiso 0.50 1 d PD F -2
O3 O 0.0149(13) -0.0049(10) 0.288(2) 0.37(2) Uani 0.50 1 d PDU G -3
H35 H 0.0141 0.0024 0.1798 0.447 Uiso 0.50 1 d PD H -3
H36 H 0.0180 0.0406 0.3297 0.447 Uiso 0.50 1 d PD I -3
O4 O 0.0118(2) 0.0006(7) 0.5007(15) 0.45(3) Uani 0.50 1 d PD J -4
H37 H 0.0160 0.0006 0.6015 0.538 Uiso 0.50 1 d PD K -4
H38 H 0.0163 0.0030 0.4001 0.538 Uiso 0.50 1 d PD L -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'
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
C3 C1 C2 111.2(4) . .
C3 C1 H1 109.4 . .
C2 C1 H1 109.4 . .
C3 C1 H2 109.4 . .
C2 C1 H2 109.4 . .
H1 C1 H2 108.0 . .
C28 C2 C1 111.7(4) . .
C28 C2 H3 109.3 . .
C1 C2 H3 109.3 . .
C28 C2 H4 109.3 . .
C1 C2 H4 109.3 . .
H3 C2 H4 107.9 . .
C4 C3 C5 117.4(5) . 2
C4 C3 C1 120.8(4) . .
C5 C3 C1 120.1(4) 2 .
C5 C4 C3 122.2(5) . .
C5 C4 H5 118.9 . .
C3 C4 H5 118.9 . .
C4 C5 C3 118.9(5) . 2
C4 C5 C6 121.1(5) . .
C3 C5 C6 119.6(5) 2 .
C7 C6 C5 175.4(5) . .
C6 C7 C8 178.5(5) . .
C9 C8 C13 119.3(4) . .
C9 C8 C7 119.8(4) . .
C13 C8 C7 120.8(4) . .
C8 C9 C10 122.0(4) . .
C8 C9 H6 119.0 . .
C10 C9 H6 119.0 . .
C11 C10 C9 117.0(5) . .
C11 C10 C29 120.6(5) . .
C9 C10 C29 122.4(5) . .
C12 C11 C10 122.5(5) . .
C12 C11 H7 118.8 . .
C10 C11 H7 118.8 . .
C11 C12 C13 120.9(5) . .
C11 C12 H8 119.6 . .
C13 C12 H8 119.6 . .
C8 C13 C12 118.2(5) . .
C8 C13 C14 120.3(4) . .
C12 C13 C14 121.6(4) . .
C15 C14 C13 178.0(5) . .
C14 C15 C16 175.8(6) . .
C17 C16 C15 175.9(5) . .
C16 C17 C18 173.7(5) . .
C19 C18 C17 123.6(5) . .
C19 C18 C23 117.8(5) . .
C17 C18 C23 118.5(4) . .
C20 C19 C18 121.8(5) . .
C20 C19 H9 119.1 . .
C18 C19 H9 119.1 . .
C19 C20 C21 121.6(5) . .
C19 C20 H10 119.2 . .
C21 C20 H10 119.2 . .
C20 C21 C22 117.3(5) . .
C20 C21 C33 123.0(4) . .
C22 C21 C33 119.6(5) . .
C21 C22 C23 122.4(5) . .
C21 C22 H11 118.8 . .
C23 C22 H11 118.8 . .
C22 C23 C18 119.0(4) . .
C22 C23 C24 120.5(4) . .
C18 C23 C24 120.4(5) . .
C25 C24 C23 176.6(5) . .
C24 C25 C26 176.4(5) . .
C27 C26 C28 118.5(4) . .
C27 C26 C25 121.3(4) . .
C28 C26 C25 120.0(5) . .
C28 C27 C26 122.4(5) 2 .
C28 C27 H12 118.8 2 .
C26 C27 H12 118.8 . .
C27 C28 C26 117.4(5) 2 .
C27 C28 C2 120.9(5) 2 .
C26 C28 C2 120.3(4) . .
C30 C29 C31 113.4(6) . .
C30 C29 C10 109.7(5) . .
C31 C29 C10 110.9(5) . .
C30 C29 C32 106.6(6) . .
C31 C29 C32 103.9(6) . .
C10 C29 C32 112.2(5) . .
C29 C30 H13 109.5 . .
C29 C30 H14 109.5 . .
H13 C30 H14 109.5 . .
C29 C30 H15 109.5 . .
H13 C30 H15 109.5 . .
H14 C30 H15 109.5 . .
C29 C31 H16 109.5 . .
C29 C31 H17 109.5 . .
H16 C31 H17 109.5 . .
C29 C31 H18 109.5 . .
H16 C31 H18 109.5 . .
H17 C31 H18 109.5 . .
C29 C32 H19 109.5 . .
C29 C32 H20 109.5 . .
H19 C32 H20 109.5 . .
C29 C32 H21 109.5 . .
H19 C32 H21 109.5 . .
H20 C32 H21 109.5 . .
C36 C33 C34 111.0(5) . .
C36 C33 C21 108.8(5) . .
C34 C33 C21 112.9(5) . .
C36 C33 C35 109.2(5) . .
C34 C33 C35 107.2(6) . .
C21 C33 C35 107.5(5) . .
C33 C34 H22 109.5 . .
C33 C34 H23 109.5 . .
H22 C34 H23 109.5 . .
C33 C34 H24 109.5 . .
H22 C34 H24 109.5 . .
H23 C34 H24 109.5 . .
C33 C35 H25 109.5 . .
C33 C35 H26 109.5 . .
H25 C35 H26 109.5 . .
C33 C35 H27 109.5 . .
H25 C35 H27 109.5 . .
H26 C35 H27 109.5 . .
C33 C36 H28 109.5 . .
C33 C36 H29 109.5 . .
H28 C36 H29 109.5 . .
C33 C36 H30 109.5 . .
H28 C36 H30 109.5 . .
H29 C36 H30 109.5 . .
H31 O1 H32 125(9) . .
H33 O2 H34 142(2) . .
H35 O3 H36 104.6(19) . .
H35 O3 H38 163(2) . .
H36 O3 H38 58.6(9) . .
H37 O4 H38 163.2(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C3 1.520(8) .
C1 C2 1.574(7) .
C1 H1 0.9900 .
C1 H2 0.9900 .
C2 C28 1.492(7) .
C2 H3 0.9900 .
C2 H4 0.9900 .
C3 C4 1.381(7) .
C3 C5 1.403(7) 2
C4 C5 1.372(7) .
C4 H5 0.9500 .
C5 C3 1.403(7) 2
C5 C6 1.426(7) .
C6 C7 1.199(6) .
C7 C8 1.437(7) .
C8 C9 1.390(7) .
C8 C13 1.393(7) .
C9 C10 1.395(7) .
C9 H6 0.9500 .
C10 C11 1.383(7) .
C10 C29 1.523(7) .
C11 C12 1.346(7) .
C11 H7 0.9500 .
C12 C13 1.410(7) .
C12 H8 0.9500 .
C13 C14 1.414(8) .
C14 C15 1.204(7) .
C15 C16 1.364(9) .
C16 C17 1.189(7) .
C17 C18 1.411(8) .
C18 C19 1.380(7) .
C18 C23 1.412(7) .
C19 C20 1.365(7) .
C19 H9 0.9500 .
C20 C21 1.376(7) .
C20 H10 0.9500 .
C21 C22 1.384(7) .
C21 C33 1.518(8) .
C22 C23 1.387(7) .
C22 H11 0.9500 .
C23 C24 1.433(7) .
C24 C25 1.199(6) .
C25 C26 1.431(7) .
C26 C27 1.403(7) .
C26 C28 1.407(7) .
C27 C28 1.382(7) 2
C27 H12 0.9500 .
C28 C27 1.382(7) 2
C29 C30 1.495(9) .
C29 C31 1.502(9) .
C29 C32 1.586(9) .
C30 H13 0.9800 .
C30 H14 0.9800 .
C30 H15 0.9800 .
C31 H16 0.9800 .
C31 H17 0.9800 .
C31 H18 0.9800 .
C32 H19 0.9800 .
C32 H20 0.9800 .
C32 H21 0.9800 .
C33 C36 1.498(8) .
C33 C34 1.510(8) .
C33 C35 1.554(9) .
C34 H22 0.9800 .
C34 H23 0.9800 .
C34 H24 0.9800 .
C35 H25 0.9800 .
C35 H26 0.9800 .
C35 H27 0.9800 .
C36 H28 0.9800 .
C36 H29 0.9800 .
C36 H30 0.9800 .
O1 H31 0.96(2) .
O1 H32 0.979(19) .
O2 H33 1.045(15) .
O2 H34 0.981(14) .
O3 H35 1.026(19) .
O3 H36 0.994(18) .
O3 H38 1.061(18) .
O4 H37 0.945(14) .
O4 H38 0.969(14) .
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_4
C3 C1 C2 C28 25.8(6) . .
C2 C1 C3 C4 -101.2(5) . .
C2 C1 C3 C5 63.8(6) . 2
C5 C3 C4 C5 -11.8(6) 2 .
C1 C3 C4 C5 153.5(5) . .
C3 C4 C5 C3 -4.0(7) . 2
C3 C4 C5 C6 -176.9(5) . .
C4 C5 C6 C7 -159(7) . .
C3 C5 C6 C7 29(7) 2 .
C5 C6 C7 C8 -97(21) . .
C6 C7 C8 C9 110(20) . .
C6 C7 C8 C13 -71(20) . .
C13 C8 C9 C10 1.7(8) . .
C7 C8 C9 C10 179.8(5) . .
C8 C9 C10 C11 2.0(8) . .
C8 C9 C10 C29 -178.4(5) . .
C9 C10 C11 C12 -3.1(8) . .
C29 C10 C11 C12 177.3(5) . .
C10 C11 C12 C13 0.5(9) . .
C9 C8 C13 C12 -4.3(7) . .
C7 C8 C13 C12 177.6(5) . .
C9 C8 C13 C14 175.6(5) . .
C7 C8 C13 C14 -2.6(8) . .
C11 C12 C13 C8 3.3(8) . .
C11 C12 C13 C14 -176.5(6) . .
C8 C13 C14 C15 5(18) . .
C12 C13 C14 C15 -175(100) . .
C13 C14 C15 C16 -30(24) . .
C14 C15 C16 C17 47(15) . .
C15 C16 C17 C18 3(13) . .
C16 C17 C18 C19 179(100) . .
C16 C17 C18 C23 -1(6) . .
C17 C18 C19 C20 -177.5(5) . .
C23 C18 C19 C20 1.7(8) . .
C18 C19 C20 C21 -1.4(9) . .
C19 C20 C21 C22 0.4(8) . .
C19 C20 C21 C33 177.2(5) . .
C20 C21 C22 C23 0.1(8) . .
C33 C21 C22 C23 -176.8(5) . .
C21 C22 C23 C18 0.3(8) . .
C21 C22 C23 C24 176.3(5) . .
C19 C18 C23 C22 -1.2(7) . .
C17 C18 C23 C22 178.1(5) . .
C19 C18 C23 C24 -177.1(5) . .
C17 C18 C23 C24 2.1(7) . .
C22 C23 C24 C25 -52(9) . .
C18 C23 C24 C25 124(9) . .
C23 C24 C25 C26 14(16) . .
C24 C25 C26 C27 -117(9) . .
C24 C25 C26 C28 70(9) . .
C28 C26 C27 C28 -5.0(6) . 2
C25 C26 C27 C28 -179.0(5) . 2
C27 C26 C28 C27 16.7(6) . 2
C25 C26 C28 C27 -169.3(4) . 2
C27 C26 C28 C2 -149.4(5) . .
C25 C26 C28 C2 24.6(7) . .
C1 C2 C28 C27 -101.4(5) . 2
C1 C2 C28 C26 64.2(6) . .
C11 C10 C29 C30 -61.6(8) . .
C9 C10 C29 C30 118.8(6) . .
C11 C10 C29 C31 64.4(7) . .
C9 C10 C29 C31 -115.1(6) . .
C11 C10 C29 C32 -180.0(6) . .
C9 C10 C29 C32 0.5(8) . .
C20 C21 C33 C36 127.9(6) . .
C22 C21 C33 C36 -55.3(7) . .
C20 C21 C33 C34 4.2(8) . .
C22 C21 C33 C34 -179.1(6) . .
C20 C21 C33 C35 -113.9(6) . .
C22 C21 C33 C35 62.8(6) . .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-07T06:19:00+03:00
;
 Replaced the '&#x009D;' sequences with backslash symbols ('\')
 in multiple data values.
;
