#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/44/7204440.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_7204440
loop_
_publ_author_name
'Nassimbeni, Luigi R.'
'Su, Hong'
_publ_section_title
;
 Inclusion compounds of binaphthol with xylidines: structures,
 selectivity and kinetics of desolvation
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1246
_journal_paper_doi               10.1039/b204190c
_journal_year                    2002
_chemical_formula_moiety         C20H14O2.C8H11N
_chemical_formula_sum            'C28 H25 N O2'
_chemical_formula_weight         407.49
_chemical_melting_point
'410K for guest release onset temp. and 489K for host melting temp.'
_chemical_name_common            bnp.35x
_chemical_name_systematic
; 
2,2'-dihydroxy-1,1'-binaphthyl 3,5-xylidine clathrate 
;
_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                98.682(17)
_cell_angle_beta                 98.451(13)
_cell_angle_gamma                94.255(19)
_cell_formula_units_Z            2
_cell_length_a                   8.907(2)
_cell_length_b                   8.956(3)
_cell_length_c                   13.887(2)
_cell_volume                     1077.9(5)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (2000)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '1° φ scans and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4039
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.078
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       needle
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.180
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.031
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0401
_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)+(0.0611P)²+0.1463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                2596
_reflns_number_total             3785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204190c.txt
_cod_data_source_block           bnp.35x
_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               7204440
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
C1 C 0.23673(17) 0.18869(18) 0.82795(11) 0.0423(4) Uani 1 1 d . . .
C11 C 0.28548(17) 0.09652(17) 0.74073(11) 0.0420(4) Uani 1 1 d . . .
C9 C 0.29360(18) 0.34498(18) 0.85601(11) 0.0436(4) Uani 1 1 d . . .
O1 O 0.08509(16) -0.02304(16) 0.86576(11) 0.0708(4) Uani 1 1 d D . .
C6G C -0.03324(19) -0.47433(19) 0.73482(12) 0.0498(4) Uani 1 1 d . . .
H6G H 0.0241 -0.4820 0.7952 0.060 Uiso 1 1 calc R . .
C10 C 0.2506(2) 0.4327(2) 0.93980(11) 0.0512(4) Uani 1 1 d . . .
C2 C 0.14214(19) 0.1246(2) 0.88361(12) 0.0499(4) Uani 1 1 d . . .
C19 C 0.42454(17) 0.02721(17) 0.75192(12) 0.0435(4) Uani 1 1 d . . .
C1G C 0.01319(19) -0.36449(18) 0.68193(13) 0.0487(4) Uani 1 1 d . . .
C8 C 0.39420(19) 0.41620(19) 0.80353(12) 0.0509(4) Uani 1 1 d . . .
H8 H 0.4230 0.3608 0.7482 0.061 Uiso 1 1 calc R . .
O2 O 0.06428(16) 0.14404(19) 0.63227(10) 0.0777(5) Uani 1 1 d D . .
C20 C 0.4704(2) -0.05708(18) 0.66742(14) 0.0539(5) Uani 1 1 d . . .
C2G C -0.0714(2) -0.3535(2) 0.59231(13) 0.0537(4) Uani 1 1 d . . .
H2G H -0.0401 -0.2801 0.5567 0.064 Uiso 1 1 calc R . .
C12 C 0.19855(19) 0.0806(2) 0.64931(12) 0.0520(4) Uani 1 1 d . . .
C3 C 0.0990(2) 0.2130(2) 0.96684(13) 0.0599(5) Uani 1 1 d . . .
H3 H 0.0337 0.1688 1.0034 0.072 Uiso 1 1 calc R . .
C5G C -0.16289(19) -0.57211(19) 0.69937(13) 0.0502(4) Uani 1 1 d . . .
C15 C 0.6084(2) -0.1244(2) 0.67948(18) 0.0711(6) Uani 1 1 d . . .
H15 H 0.6387 -0.1804 0.6248 0.085 Uiso 1 1 calc R . .
C3G C -0.2020(2) -0.4500(2) 0.55459(12) 0.0544(4) Uani 1 1 d . . .
C18 C 0.52000(19) 0.0397(2) 0.84339(14) 0.0538(4) Uani 1 1 d . . .
H18 H 0.4917 0.0936 0.8995 0.065 Uiso 1 1 calc R . .
C14 C 0.3752(2) -0.0698(2) 0.57554(14) 0.0643(5) Uani 1 1 d . . .
H14 H 0.4041 -0.1247 0.5200 0.077 Uiso 1 1 calc R . .
C13 C 0.2424(2) -0.0039(2) 0.56586(13) 0.0645(5) Uani 1 1 d . . .
H13 H 0.1809 -0.0146 0.5045 0.077 Uiso 1 1 calc R . .
C4G C -0.2464(2) -0.5580(2) 0.60948(13) 0.0556(5) Uani 1 1 d . . .
H4G H -0.3348 -0.6228 0.5852 0.067 Uiso 1 1 calc R . .
C4 C 0.1519(2) 0.3612(2) 0.99348(13) 0.0599(5) Uani 1 1 d . . .
H4 H 0.1227 0.4173 1.0485 0.072 Uiso 1 1 calc R . .
C5 C 0.3095(3) 0.5871(2) 0.96629(14) 0.0684(6) Uani 1 1 d . . .
H5 H 0.2808 0.6458 1.0205 0.082 Uiso 1 1 calc R . .
C7 C 0.4501(2) 0.5648(2) 0.83235(14) 0.0657(5) Uani 1 1 d . . .
H7 H 0.5174 0.6091 0.7972 0.079 Uiso 1 1 calc R . .
C6 C 0.4067(3) 0.6509(2) 0.91444(15) 0.0765(6) Uani 1 1 d . . .
H6 H 0.4447 0.7523 0.9335 0.092 Uiso 1 1 calc R . .
C17 C 0.6535(2) -0.0262(2) 0.85107(17) 0.0712(6) Uani 1 1 d . . .
H17 H 0.7158 -0.0152 0.9121 0.085 Uiso 1 1 calc R . .
C16 C 0.6982(2) -0.1097(2) 0.7686(2) 0.0803(7) Uani 1 1 d . . .
H16 H 0.7890 -0.1550 0.7748 0.096 Uiso 1 1 calc R . .
N1G N 0.14443(19) -0.2619(2) 0.72165(15) 0.0666(5) Uani 1 1 d D . .
C8G C -0.2121(3) -0.6921(3) 0.75628(17) 0.0752(6) Uani 1 1 d . . .
H8G1 H -0.2979 -0.6624 0.7866 0.113 Uiso 1 1 calc R . .
H8G2 H -0.1295 -0.7039 0.8064 0.113 Uiso 1 1 calc R . .
H8G3 H -0.2406 -0.7867 0.7122 0.113 Uiso 1 1 calc R . .
C7G C -0.2926(3) -0.4389(3) 0.45603(15) 0.0790(6) Uani 1 1 d . . .
H7G3 H -0.3393 -0.3454 0.4606 0.118 Uiso 1 1 calc R . .
H7G1 H -0.3703 -0.5228 0.4371 0.118 Uiso 1 1 calc R . .
H7G2 H -0.2261 -0.4415 0.4075 0.118 Uiso 1 1 calc R . .
H1G1 H 0.219(2) -0.305(3) 0.7614(16) 0.095(8) Uiso 1 1 d D . .
H1 H 0.117(3) -0.088(2) 0.8128(15) 0.105(8) Uiso 1 1 d D . .
H1G2 H 0.191(3) -0.224(3) 0.6716(15) 0.105(9) Uiso 1 1 d D . .
H2 H 0.047(3) 0.207(3) 0.6916(16) 0.137(11) Uiso 1 1 d D . .
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'
N N 0.0061 0.0033 '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
C2 C1 C9 119.24(15) . . ?
C2 C1 C11 121.27(15) . . ?
C9 C1 C11 119.45(14) . . ?
C12 C11 C19 119.41(15) . . ?
C12 C11 C1 120.34(14) . . ?
C19 C11 C1 120.23(14) . . ?
C8 C9 C10 118.12(15) . . ?
C8 C9 C1 121.93(14) . . ?
C10 C9 C1 119.94(15) . . ?
C2 O1 H1 117.5(15) . . ?
C5G C6G C1G 121.04(16) . . ?
C5G C6G H6G 119.5 . . ?
C1G C6G H6G 119.5 . . ?
C4 C10 C5 122.97(17) . . ?
C4 C10 C9 118.30(16) . . ?
C5 C10 C9 118.73(17) . . ?
O1 C2 C1 124.40(15) . . ?
O1 C2 C3 115.09(16) . . ?
C1 C2 C3 120.51(16) . . ?
C18 C19 C11 122.50(15) . . ?
C18 C19 C20 118.26(16) . . ?
C11 C19 C20 119.23(15) . . ?
C2G C1G C6G 119.50(16) . . ?
C2G C1G N1G 120.58(17) . . ?
C6G C1G N1G 119.90(17) . . ?
C7 C8 C9 121.31(17) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C12 O2 H2 110.1(18) . . ?
C14 C20 C15 122.87(18) . . ?
C14 C20 C19 118.50(16) . . ?
C15 C20 C19 118.63(18) . . ?
C1G C2G C3G 120.91(17) . . ?
C1G C2G H2G 119.5 . . ?
C3G C2G H2G 119.5 . . ?
O2 C12 C11 123.04(16) . . ?
O2 C12 C13 115.38(16) . . ?
C11 C12 C13 121.58(17) . . ?
C4 C3 C2 120.48(17) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C6G C5G C4G 118.33(17) . . ?
C6G C5G C8G 120.97(17) . . ?
C4G C5G C8G 120.70(17) . . ?
C16 C15 C20 121.7(2) . . ?
C16 C15 H15 119.2 . . ?
C20 C15 H15 119.2 . . ?
C2G C3G C4G 118.34(16) . . ?
C2G C3G C7G 120.67(18) . . ?
C4G C3G C7G 120.99(18) . . ?
C17 C18 C19 120.90(19) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C13 C14 C20 121.74(17) . . ?
C13 C14 H14 119.1 . . ?
C20 C14 H14 119.1 . . ?
C14 C13 C12 119.52(18) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C5G C4G C3G 121.88(16) . . ?
C5G C4G H4G 119.1 . . ?
C3G C4G H4G 119.1 . . ?
C3 C4 C10 121.51(16) . . ?
C3 C4 H4 119.2 . . ?
C10 C4 H4 119.2 . . ?
C6 C5 C10 121.34(19) . . ?
C6 C5 H5 119.3 . . ?
C10 C5 H5 119.3 . . ?
C8 C7 C6 120.35(19) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C5 C6 C7 120.14(19) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 H6 119.9 . . ?
C18 C17 C16 121.0(2) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C15 C16 C17 119.56(19) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C1G N1G H1G1 112.7(15) . . ?
C1G N1G H1G2 112.1(15) . . ?
H1G1 N1G H1G2 108(2) . . ?
C5G C8G H8G1 109.5 . . ?
C5G C8G H8G2 109.5 . . ?
H8G1 C8G H8G2 109.5 . . ?
C5G C8G H8G3 109.5 . . ?
H8G1 C8G H8G3 109.5 . . ?
H8G2 C8G H8G3 109.5 . . ?
C3G C7G H7G3 109.5 . . ?
C3G C7G H7G1 109.5 . . ?
H7G3 C7G H7G1 109.5 . . ?
C3G C7G H7G2 109.5 . . ?
H7G3 C7G H7G2 109.5 . . ?
H7G1 C7G H7G2 109.5 . . ?
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
C1 C2 1.375(2) . ?
C1 C9 1.428(2) . ?
C1 C11 1.498(2) . ?
C11 C12 1.368(2) . ?
C11 C19 1.425(2) . ?
C9 C8 1.410(2) . ?
C9 C10 1.420(2) . ?
O1 C2 1.353(2) . ?
O1 H1 0.957(13) . ?
C6G C5G 1.377(2) . ?
C6G C1G 1.388(2) . ?
C6G H6G 0.9300 . ?
C10 C4 1.411(3) . ?
C10 C5 1.416(3) . ?
C2 C3 1.418(2) . ?
C19 C18 1.405(2) . ?
C19 C20 1.426(2) . ?
C1G C2G 1.378(2) . ?
C1G N1G 1.419(2) . ?
C8 C7 1.365(3) . ?
C8 H8 0.9300 . ?
O2 C12 1.366(2) . ?
O2 H2 0.965(17) . ?
C20 C14 1.408(3) . ?
C20 C15 1.409(3) . ?
C2G C3G 1.382(3) . ?
C2G H2G 0.9300 . ?
C12 C13 1.407(2) . ?
C3 C4 1.352(3) . ?
C3 H3 0.9300 . ?
C5G C4G 1.384(2) . ?
C5G C8G 1.504(3) . ?
C15 C16 1.354(3) . ?
C15 H15 0.9300 . ?
C3G C4G 1.389(3) . ?
C3G C7G 1.504(3) . ?
C18 C17 1.364(3) . ?
C18 H18 0.9300 . ?
C14 C13 1.359(3) . ?
C14 H14 0.9300 . ?
C13 H13 0.9300 . ?
C4G H4G 0.9300 . ?
C4 H4 0.9300 . ?
C5 C6 1.352(3) . ?
C5 H5 0.9300 . ?
C7 C6 1.397(3) . ?
C7 H7 0.9300 . ?
C6 H6 0.9300 . ?
C17 C16 1.396(3) . ?
C17 H17 0.9300 . ?
C16 H16 0.9300 . ?
N1G H1G1 0.944(16) . ?
N1G H1G2 0.951(17) . ?
C8G H8G1 0.9600 . ?
C8G H8G2 0.9600 . ?
C8G H8G3 0.9600 . ?
C7G H7G3 0.9600 . ?
C7G H7G1 0.9600 . ?
C7G H7G2 0.9600 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 N1G 0.957(13) 1.909(14) 2.837(2) 163(2) .
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
C2 C1 C11 C12 88.3(2) . . . . ?
C9 C1 C11 C12 -93.89(18) . . . . ?
C2 C1 C11 C19 -93.03(19) . . . . ?
C9 C1 C11 C19 84.80(19) . . . . ?
C2 C1 C9 C8 178.27(15) . . . . ?
C11 C1 C9 C8 0.4(2) . . . . ?
C2 C1 C9 C10 -0.8(2) . . . . ?
C11 C1 C9 C10 -178.72(13) . . . . ?
C8 C9 C10 C4 -178.97(15) . . . . ?
C1 C9 C10 C4 0.2(2) . . . . ?
C8 C9 C10 C5 0.4(2) . . . . ?
C1 C9 C10 C5 179.59(15) . . . . ?
C9 C1 C2 O1 -178.02(15) . . . . ?
C11 C1 C2 O1 -0.2(3) . . . . ?
C9 C1 C2 C3 1.2(2) . . . . ?
C11 C1 C2 C3 179.06(15) . . . . ?
C12 C11 C19 C18 179.54(15) . . . . ?
C1 C11 C19 C18 0.8(2) . . . . ?
C12 C11 C19 C20 0.1(2) . . . . ?
C1 C11 C19 C20 -178.56(14) . . . . ?
C5G C6G C1G C2G -0.3(2) . . . . ?
C5G C6G C1G N1G 177.91(15) . . . . ?
C10 C9 C8 C7 0.5(2) . . . . ?
C1 C9 C8 C7 -178.66(16) . . . . ?
C18 C19 C20 C14 -179.92(16) . . . . ?
C11 C19 C20 C14 -0.5(2) . . . . ?
C18 C19 C20 C15 0.3(2) . . . . ?
C11 C19 C20 C15 179.73(15) . . . . ?
C6G C1G C2G C3G 0.2(2) . . . . ?
N1G C1G C2G C3G -177.96(16) . . . . ?
C19 C11 C12 O2 -179.68(16) . . . . ?
C1 C11 C12 O2 -1.0(3) . . . . ?
C19 C11 C12 C13 0.6(3) . . . . ?
C1 C11 C12 C13 179.29(16) . . . . ?
O1 C2 C3 C4 178.36(17) . . . . ?
C1 C2 C3 C4 -1.0(3) . . . . ?
C1G C6G C5G C4G -0.2(2) . . . . ?
C1G C6G C5G C8G 179.36(16) . . . . ?
C14 C20 C15 C16 179.64(19) . . . . ?
C19 C20 C15 C16 -0.6(3) . . . . ?
C1G C2G C3G C4G 0.3(3) . . . . ?
C1G C2G C3G C7G -179.09(17) . . . . ?
C11 C19 C18 C17 -178.94(16) . . . . ?
C20 C19 C18 C17 0.5(2) . . . . ?
C15 C20 C14 C13 179.90(18) . . . . ?
C19 C20 C14 C13 0.1(3) . . . . ?
C20 C14 C13 C12 0.6(3) . . . . ?
O2 C12 C13 C14 179.29(18) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C6G C5G C4G C3G 0.7(3) . . . . ?
C8G C5G C4G C3G -178.85(17) . . . . ?
C2G C3G C4G C5G -0.7(3) . . . . ?
C7G C3G C4G C5G 178.63(17) . . . . ?
C2 C3 C4 C10 0.3(3) . . . . ?
C5 C10 C4 C3 -179.28(17) . . . . ?
C9 C10 C4 C3 0.1(3) . . . . ?
C4 C10 C5 C6 178.41(18) . . . . ?
C9 C10 C5 C6 -1.0(3) . . . . ?
C9 C8 C7 C6 -0.9(3) . . . . ?
C10 C5 C6 C7 0.6(3) . . . . ?
C8 C7 C6 C5 0.4(3) . . . . ?
C19 C18 C17 C16 -1.0(3) . . . . ?
C20 C15 C16 C17 0.1(3) . . . . ?
C18 C17 C16 C15 0.7(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21142544
