#------------------------------------------------------------------------------
#$Date: 2025-08-22 13:33:34 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301861 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/13/7151314.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_7151314
loop_
_publ_author_name
'Adams, Harry'
'Bawa, Ramadan A.'
'Jones, Simon'
_publ_section_title
;
 N-Alkyl oxazolidines as stereocontrol elements in asymmetric
 Diels?Alder cycloadditions of 9-substituted anthracene derivatives
;
_journal_issue                   22
_journal_name_full               'Organic &  Biomolecular Chemistry'
_journal_page_first              4206
_journal_paper_doi               10.1039/b610055d
_journal_volume                  4
_journal_year                    2006
_chemical_formula_sum            'C36 H32 N2 O3'
_chemical_formula_weight         540.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 108.054(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.3383(14)
_cell_length_b                   9.6773(13)
_cell_length_c                   14.613(2)
_cell_measurement_reflns_used    4364
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      53.169
_cell_measurement_theta_min      5.130
_cell_volume                     1390.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 100
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker smart1000'
_diffrn_measurement_method       'ω 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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15882
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         1.47
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.9830
_exptl_absorpt_correction_T_min  0.9640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         3373
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0580
_refine_ls_R_factor_gt           0.0386
_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)+(0.0493P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0851
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                2690
_reflns_number_total             3373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610055d.txt
_cod_data_source_block           osj17m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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      P2(1)
_cod_database_code               7151314
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
N1 N 1.2683(2) 0.7440(2) 0.54102(15) 0.0227(5) Uani 1 1 d . . .
N3 N 0.9191(2) 0.6517(2) 0.77341(15) 0.0204(4) Uani 1 1 d . . .
O1 O 0.85892(16) 0.69758(19) 0.61501(12) 0.0260(4) Uani 1 1 d . . .
O2 O 1.39751(19) 0.5709(2) 0.50682(15) 0.0332(5) Uani 1 1 d . . .
O3 O 1.10344(19) 0.87142(18) 0.57615(14) 0.0293(4) Uani 1 1 d . . .
C1 C 0.9323(3) 0.3746(3) 0.68976(18) 0.0219(5) Uani 1 1 d . . .
H1A H 0.8621 0.4311 0.6989 0.026 Uiso 1 1 calc R . .
C2 C 0.9190(3) 0.2313(3) 0.68704(18) 0.0260(6) Uani 1 1 d . . .
H2A H 0.8403 0.1907 0.6962 0.031 Uiso 1 1 calc R . .
C3 C 1.0183(3) 0.1468(3) 0.67117(19) 0.0264(6) Uani 1 1 d . . .
H3A H 1.0076 0.0492 0.6696 0.032 Uiso 1 1 calc R . .
C4 C 1.1332(3) 0.2056(3) 0.65767(18) 0.0235(6) Uani 1 1 d . . .
H4A H 1.2010 0.1487 0.6455 0.028 Uiso 1 1 calc R . .
C5 C 1.4601(2) 0.5379(3) 0.77537(18) 0.0232(6) Uani 1 1 d . . .
H5A H 1.5243 0.4769 0.7626 0.028 Uiso 1 1 calc R . .
C6 C 1.5034(2) 0.6413(3) 0.84421(19) 0.0256(6) Uani 1 1 d . . .
H6A H 1.5972 0.6495 0.8797 0.031 Uiso 1 1 calc R . .
C7 C 1.4102(2) 0.7324(3) 0.86108(18) 0.0247(5) Uani 1 1 d . . .
H7A H 1.4403 0.8042 0.9071 0.030 Uiso 1 1 calc R . .
C8 C 1.2724(2) 0.7191(3) 0.81101(18) 0.0216(5) Uani 1 1 d . . .
H8A H 1.2089 0.7825 0.8224 0.026 Uiso 1 1 calc R . .
C9 C 1.0809(2) 0.5890(2) 0.67802(17) 0.0186(5) Uani 1 1 d . . .
C10 C 1.2636(2) 0.4257(2) 0.64308(18) 0.0211(5) Uani 1 1 d . . .
H10A H 1.3338 0.3620 0.6324 0.025 Uiso 1 1 calc R . .
C11 C 1.0490(2) 0.4343(2) 0.67902(17) 0.0192(5) Uani 1 1 d . . .
C12 C 1.1486(2) 0.3483(2) 0.66198(18) 0.0206(5) Uani 1 1 d . . .
C13 C 1.3235(2) 0.5243(2) 0.72572(18) 0.0203(5) Uani 1 1 d . . .
C14 C 1.2275(2) 0.6130(2) 0.74418(17) 0.0182(5) Uani 1 1 d . . .
C15 C 0.8398(3) 0.8956(3) 0.7921(2) 0.0274(6) Uani 1 1 d . . .
H15A H 0.9158 0.8931 0.8533 0.033 Uiso 1 1 calc R . .
H15B H 0.8722 0.9451 0.7441 0.033 Uiso 1 1 calc R . .
C16 C 1.1958(2) 0.5165(3) 0.55322(18) 0.0213(5) Uani 1 1 d . . .
H16A H 1.1495 0.4567 0.4968 0.026 Uiso 1 1 calc R . .
C17 C 1.0926(2) 0.6167(2) 0.57419(17) 0.0191(5) Uani 1 1 d . . .
H17A H 1.0015 0.6050 0.5247 0.023 Uiso 1 1 calc R . .
C18 C 1.2999(3) 0.6078(3) 0.52989(18) 0.0230(6) Uani 1 1 d . . .
C19 C 1.1492(2) 0.7603(2) 0.56519(17) 0.0205(5) Uani 1 1 d . . .
C20 C 1.3484(3) 0.8614(3) 0.5263(2) 0.0336(7) Uani 1 1 d . . .
H20A H 1.4278 0.8276 0.5098 0.050 Uiso 1 1 calc R . .
H20B H 1.3788 0.9164 0.5854 0.050 Uiso 1 1 calc R . .
H20C H 1.2924 0.9189 0.4737 0.050 Uiso 1 1 calc R . .
C21 C 1.0070(2) 0.6334(3) 0.87210(18) 0.0238(6) Uani 1 1 d . . .
H21A H 1.0551 0.7210 0.8959 0.029 Uiso 1 1 calc R . .
H21B H 1.0761 0.5618 0.8738 0.029 Uiso 1 1 calc R . .
C22 C 0.9246(2) 0.5906(3) 0.93685(18) 0.0235(5) Uani 1 1 d . . .
C23 C 0.9260(3) 0.6718(3) 1.01522(19) 0.0296(6) Uani 1 1 d . . .
H23A H 0.9806 0.7528 1.0287 0.036 Uiso 1 1 calc R . .
C24 C 0.8483(3) 0.6364(3) 1.0747(2) 0.0323(6) Uani 1 1 d . . .
H24A H 0.8493 0.6933 1.1278 0.039 Uiso 1 1 calc R . .
C25 C 0.7705(3) 0.5184(3) 1.0556(2) 0.0321(7) Uani 1 1 d . . .
H25A H 0.7173 0.4939 1.0957 0.039 Uiso 1 1 calc R . .
C26 C 0.7692(3) 0.4348(3) 0.9780(2) 0.0320(7) Uani 1 1 d . . .
H26A H 0.7162 0.3527 0.9656 0.038 Uiso 1 1 calc R . .
C27 C 0.8453(3) 0.4717(3) 0.9189(2) 0.0275(6) Uani 1 1 d . . .
H27A H 0.8433 0.4151 0.8654 0.033 Uiso 1 1 calc R . .
C2A C 0.9773(2) 0.6890(2) 0.69785(18) 0.0189(5) Uani 1 1 d . . .
H2AA H 1.0195 0.7828 0.7119 0.023 Uiso 1 1 calc R . .
C4A C 0.8023(2) 0.7450(3) 0.75687(18) 0.0215(5) Uani 1 1 d . . .
H4AA H 0.7361 0.7062 0.7875 0.026 Uiso 1 1 calc R . .
C5A C 0.7447(2) 0.7316(3) 0.64730(19) 0.0269(6) Uani 1 1 d . . .
H5AA H 0.6751 0.6578 0.6295 0.032 Uiso 1 1 calc R . .
H5AB H 0.7027 0.8196 0.6183 0.032 Uiso 1 1 calc R . .
C1B C 0.7232(2) 0.9753(3) 0.8079(2) 0.0263(6) Uani 1 1 d . . .
C2B C 0.7115(3) 0.9858(3) 0.9002(2) 0.0381(7) Uani 1 1 d . . .
H2BA H 0.7764 0.9419 0.9528 0.046 Uiso 1 1 calc R . .
C3B C 0.6046(4) 1.0609(4) 0.9156(3) 0.0562(11) Uani 1 1 d . . .
H3BA H 0.5962 1.0670 0.9784 0.067 Uiso 1 1 calc R . .
C4B C 0.5112(4) 1.1261(3) 0.8391(4) 0.0596(12) Uani 1 1 d . . .
H4BA H 0.4389 1.1778 0.8496 0.072 Uiso 1 1 calc R . .
C5B C 0.5225(3) 1.1166(3) 0.7490(3) 0.0495(9) Uani 1 1 d . . .
H5BA H 0.4582 1.1620 0.6967 0.059 Uiso 1 1 calc R . .
C6B C 0.6272(3) 1.0413(3) 0.7333(2) 0.0336(7) Uani 1 1 d . . .
H6BA H 0.6333 1.0347 0.6699 0.040 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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 '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
C18 N1 C19 113.6(2) . . ?
C18 N1 C20 124.0(2) . . ?
C19 N1 C20 122.4(2) . . ?
C2A N3 C21 120.14(18) . . ?
C2A N3 C4A 103.60(19) . . ?
C21 N3 C4A 117.86(19) . . ?
C2A O1 C5A 108.02(17) . . ?
C11 C1 C2 119.5(2) . . ?
C11 C1 H1A 120.3 . . ?
C2 C1 H1A 120.3 . . ?
C3 C2 C1 121.4(2) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C4 C3 C2 119.5(2) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C12 119.6(2) . . ?
C3 C4 H4A 120.2 . . ?
C12 C4 H4A 120.2 . . ?
C13 C5 C6 119.8(2) . . ?
C13 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C7 C6 C5 120.0(2) . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C8 120.3(2) . . ?
C6 C7 H7A 119.9 . . ?
C8 C7 H7A 119.9 . . ?
C7 C8 C14 120.1(2) . . ?
C7 C8 H8A 120.0 . . ?
C14 C8 H8A 120.0 . . ?
C2A C9 C11 116.7(2) . . ?
C2A C9 C14 113.19(19) . . ?
C11 C9 C14 108.26(19) . . ?
C2A C9 C17 109.83(18) . . ?
C11 C9 C17 104.77(19) . . ?
C14 C9 C17 102.91(18) . . ?
C12 C10 C13 108.6(2) . . ?
C12 C10 C16 105.14(19) . . ?
C13 C10 C16 106.45(19) . . ?
C12 C10 H10A 112.1 . . ?
C13 C10 H10A 112.1 . . ?
C16 C10 H10A 112.1 . . ?
C1 C11 C12 118.9(2) . . ?
C1 C11 C9 127.1(2) . . ?
C12 C11 C9 113.9(2) . . ?
C4 C12 C11 121.1(2) . . ?
C4 C12 C10 125.0(2) . . ?
C11 C12 C10 113.8(2) . . ?
C5 C13 C14 120.7(2) . . ?
C5 C13 C10 125.4(2) . . ?
C14 C13 C10 113.7(2) . . ?
C8 C14 C13 119.0(2) . . ?
C8 C14 C9 126.9(2) . . ?
C13 C14 C9 113.9(2) . . ?
C1B C15 C4A 113.7(2) . . ?
C1B C15 H15A 108.8 . . ?
C4A C15 H15A 108.8 . . ?
C1B C15 H15B 108.8 . . ?
C4A C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C18 C16 C17 105.2(2) . . ?
C18 C16 C10 110.8(2) . . ?
C17 C16 C10 110.3(2) . . ?
C18 C16 H16A 110.2 . . ?
C17 C16 H16A 110.2 . . ?
C10 C16 H16A 110.2 . . ?
C19 C17 C16 104.34(19) . . ?
C19 C17 C9 112.4(2) . . ?
C16 C17 C9 110.35(19) . . ?
C19 C17 H17A 109.9 . . ?
C16 C17 H17A 109.9 . . ?
C9 C17 H17A 109.9 . . ?
O2 C18 N1 124.2(2) . . ?
O2 C18 C16 127.1(2) . . ?
N1 C18 C16 108.7(2) . . ?
O3 C19 N1 123.4(2) . . ?
O3 C19 C17 128.5(2) . . ?
N1 C19 C17 108.10(19) . . ?
N1 C20 H20A 109.5 . . ?
N1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 C22 110.63(19) . . ?
N3 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C23 C22 C27 118.7(2) . . ?
C23 C22 C21 119.8(2) . . ?
C27 C22 C21 121.5(2) . . ?
C22 C23 C24 120.9(3) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24A 120.3 . . ?
C23 C24 H24A 120.3 . . ?
C24 C25 C26 120.4(2) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 C25 119.7(3) . . ?
C27 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
C26 C27 C22 120.8(3) . . ?
C26 C27 H27A 119.6 . . ?
C22 C27 H27A 119.6 . . ?
O1 C2A N3 102.05(17) . . ?
O1 C2A C9 109.88(19) . . ?
N3 C2A C9 117.57(19) . . ?
O1 C2A H2AA 109.0 . . ?
N3 C2A H2AA 109.0 . . ?
C9 C2A H2AA 109.0 . . ?
N3 C4A C5A 98.86(19) . . ?
N3 C4A C15 114.49(19) . . ?
C5A C4A C15 113.7(2) . . ?
N3 C4A H4AA 109.8 . . ?
C5A C4A H4AA 109.8 . . ?
C15 C4A H4AA 109.8 . . ?
O1 C5A C4A 105.63(18) . . ?
O1 C5A H5AA 110.6 . . ?
C4A C5A H5AA 110.6 . . ?
O1 C5A H5AB 110.6 . . ?
C4A C5A H5AB 110.6 . . ?
H5AA C5A H5AB 108.7 . . ?
C6B C1B C2B 118.2(3) . . ?
C6B C1B C15 121.9(3) . . ?
C2B C1B C15 119.9(3) . . ?
C1B C2B C3B 120.2(3) . . ?
C1B C2B H2BA 119.9 . . ?
C3B C2B H2BA 119.9 . . ?
C4B C3B C2B 119.8(3) . . ?
C4B C3B H3BA 120.1 . . ?
C2B C3B H3BA 120.1 . . ?
C5B C4B C3B 120.2(3) . . ?
C5B C4B H4BA 119.9 . . ?
C3B C4B H4BA 119.9 . . ?
C4B C5B C6B 120.2(3) . . ?
C4B C5B H5BA 119.9 . . ?
C6B C5B H5BA 119.9 . . ?
C5B C6B C1B 121.3(3) . . ?
C5B C6B H6BA 119.3 . . ?
C1B C6B H6BA 119.3 . . ?
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
N1 C18 1.380(3) . ?
N1 C19 1.391(3) . ?
N1 C20 1.461(3) . ?
N3 C2A 1.458(3) . ?
N3 C21 1.458(3) . ?
N3 C4A 1.466(3) . ?
O1 C2A 1.433(3) . ?
O1 C5A 1.439(3) . ?
O2 C18 1.212(3) . ?
O3 C19 1.205(3) . ?
C1 C11 1.390(3) . ?
C1 C2 1.392(4) . ?
C1 H1A 0.9500 . ?
C2 C3 1.388(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.385(4) . ?
C3 H3A 0.9500 . ?
C4 C12 1.390(3) . ?
C4 H4A 0.9500 . ?
C5 C13 1.379(3) . ?
C5 C6 1.391(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.384(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.391(3) . ?
C7 H7A 0.9500 . ?
C8 C14 1.394(3) . ?
C8 H8A 0.9500 . ?
C9 C2A 1.536(3) . ?
C9 C11 1.534(3) . ?
C9 C14 1.542(3) . ?
C9 C17 1.582(3) . ?
C10 C12 1.501(3) . ?
C10 C13 1.513(3) . ?
C10 C16 1.555(4) . ?
C10 H10A 1.0000 . ?
C11 C12 1.404(3) . ?
C13 C14 1.401(3) . ?
C15 C1B 1.508(3) . ?
C15 C4A 1.555(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C18 1.511(3) . ?
C16 C17 1.541(3) . ?
C16 H16A 1.0000 . ?
C17 C19 1.530(3) . ?
C17 H17A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.514(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.385(4) . ?
C22 C27 1.390(4) . ?
C23 C24 1.396(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.389(4) . ?
C25 H25A 0.9500 . ?
C26 C27 1.384(4) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C2A H2AA 1.0000 . ?
C4A C5A 1.531(4) . ?
C4A H4AA 1.0000 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C1B C6B 1.383(4) . ?
C1B C2B 1.395(4) . ?
C2B C3B 1.397(4) . ?
C2B H2BA 0.9500 . ?
C3B C4B 1.382(6) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.361(6) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.382(4) . ?
C5B H5BA 0.9500 . ?
C6B H6BA 0.9500 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 10163702
2 PubChem 11991235
