#------------------------------------------------------------------------------
#$Date: 2025-08-22 17:55:42 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301864 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/21/63/7216378.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_7216378
loop_
_publ_author_name
'Sekiya, Ryo'
'Yamasaki, Yutaro'
'Tada, Wataru'
'Shio, Hidemi'
'Haino, Takeharu'
_publ_section_title
;
 Guest induced head-to-tail columnar assembly of 5,17-difunctionalized
 calix[4]arene
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/c4ce00667d
_journal_year                    2014
_chemical_formula_moiety         'C54 H58 N2 O10, 4(C2 H4 O2)'
_chemical_formula_sum            'C62 H74 N2 O18'
_chemical_formula_weight         1135.23
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2014-02-18T13:00:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 109.0630(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   35.711(3)
_cell_length_b                   9.0453(7)
_cell_length_c                   19.2477(15)
_cell_measurement_reflns_used    7359
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.046
_cell_measurement_theta_min      2.169
_cell_volume                     5876.4(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bluker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17080
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         29.046
_diffrn_reflns_theta_min         2.169
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.06
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         7270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0790P)²+8.3781P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.149
_refine_ls_wR_factor_ref         0.1627
_reflns_number_gt                5748
_reflns_number_total             7270
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4ce00667d1.cif
_cod_data_source_block           AcOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7216378
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C15 C 0.83252(5) 0.59409(19) -0.05493(9) 0.0224(3) Uani 1 d . .
C10 C 0.88963(5) 0.43166(19) 0.00683(9) 0.0219(3) Uani 1 d . .
C11 C 0.92654(5) 0.3919(2) 0.00166(9) 0.0244(3) Uani 1 d . .
H11 H 0.9337 0.4241 -0.0393 0.029 Uiso 1 calc . .
C12 C 0.95270(5) 0.3063(2) 0.05549(9) 0.0244(3) Uani 1 d . .
C13 C 0.94085(5) 0.2549(2) 0.11401(9) 0.0241(3) Uani 1 d . .
C8 C 0.90553(5) 0.30351(19) 0.12285(9) 0.0223(3) Uani 1 d . .
C9 C 0.87987(5) 0.39166(19) 0.06875(9) 0.0223(3) Uani 1 d . .
H9 H 0.8557 0.4246 0.074 0.027 Uiso 1 calc . .
C14 C 0.99515(5) 0.2835(2) 0.05699(9) 0.0291(4) Uani 1 d . .
H14A H 1.0015 0.1766 0.0601 0.035 Uiso 1 calc . .
H14B H 0.9984 0.3228 0.0113 0.035 Uiso 1 calc . .
C7 C 0.89700(5) 0.2711(2) 0.19357(9) 0.0239(3) Uani 1 d . .
H7A H 0.9 0.1638 0.2043 0.029 Uiso 1 calc . .
H7B H 0.8694 0.2991 0.1878 0.029 Uiso 1 calc . .
C28 C 0.82663(11) 0.8455(4) 0.22492(16) 0.0726(9) Uani 1 d . .
H28A H 0.7993 0.8813 0.2108 0.109 Uiso 1 calc . .
H28B H 0.8446 0.9294 0.2292 0.109 Uiso 1 calc . .
H28C H 0.8333 0.7943 0.2723 0.109 Uiso 1 calc . .
C29 C 0.83073(6) 0.7407(3) 0.16767(11) 0.0373(4) Uani 1 d . .
C30 C 0.80407(7) -0.1150(3) 0.51690(15) 0.0483(6) Uani 1 d . .
H30A H 0.8209 -0.1706 0.5594 0.072 Uiso 1 calc . .
H30B H 0.8182 -0.0263 0.5098 0.072 Uiso 1 calc . .
H30C H 0.7977 -0.1771 0.4728 0.072 Uiso 1 calc . .
C31 C 0.76669(6) -0.0710(2) 0.53013(11) 0.0342(4) Uani 1 d . .
N1 N 0.86392(4) 0.51229(16) -0.05344(7) 0.0234(3) Uani 1 d . .
H1 H 0.8694 0.5077 -0.0948 0.028 Uiso 1 calc . .
O3 O 0.79678(4) 0.68500(16) -0.31937(7) 0.0349(3) Uani 1 d . .
H3 H 0.7841 0.7435 -0.3526 0.052 Uiso 1 calc . .
O1 O 0.82235(4) 0.61002(15) 0.00088(7) 0.0283(3) Uani 1 d . .
O5 O 0.96575(4) 0.16481(15) 0.16708(7) 0.0288(3) Uani 1 d . .
O6 O 0.83525(4) 0.60940(17) 0.17495(7) 0.0382(3) Uani 1 d . .
O7 O 0.82767(6) 0.80942(18) 0.10530(9) 0.0509(4) Uani 1 d . .
H7 H 0.8298 0.7477 0.0743 0.076 Uiso 1 calc . .
O8 O 0.74595(4) 0.02725(19) 0.48314(8) 0.0438(4) Uani 1 d . .
H8 H 0.7257 0.05 0.4939 0.066 Uiso 1 calc . .
O9 O 0.75549(5) -0.12139(18) 0.57818(8) 0.0440(4) Uani 1 d . .
C6 C 0.98176(5) 0.5134(2) 0.36686(10) 0.0302(4) Uani 1 d . .
H6 H 1.0015 0.5667 0.4034 0.036 Uiso 1 calc . .
C1 C 0.97694(5) 0.3633(2) 0.37685(9) 0.0251(4) Uani 1 d . .
C2 C 0.94763(5) 0.28747(19) 0.32191(9) 0.0220(3) Uani 1 d . .
C3 C 0.92528(5) 0.35702(19) 0.25701(9) 0.0224(3) Uani 1 d . .
C4 C 0.93065(5) 0.5080(2) 0.24999(10) 0.0293(4) Uani 1 d . .
H4 H 0.915 0.5578 0.2068 0.035 Uiso 1 calc . .
C5 C 0.95841(6) 0.5870(2) 0.30488(11) 0.0334(4) Uani 1 d . .
H5 H 0.9613 0.6905 0.2999 0.04 Uiso 1 calc . .
C16 C 0.81009(5) 0.67127(19) -0.12443(9) 0.0234(3) Uani 1 d . .
C21 C 0.78404(5) 0.7828(2) -0.11873(10) 0.0304(4) Uani 1 d . .
H21 H 0.781 0.8027 -0.0724 0.036 Uiso 1 calc . .
C20 C 0.76272(6) 0.8641(2) -0.17916(11) 0.0355(4) Uani 1 d . .
H20 H 0.7456 0.9408 -0.1742 0.043 Uiso 1 calc . .
C19 C 0.76629(6) 0.8336(2) -0.24741(11) 0.0335(4) Uani 1 d . .
H19 H 0.7513 0.8886 -0.2893 0.04 Uiso 1 calc . .
C18 C 0.79157(5) 0.7235(2) -0.25476(10) 0.0270(4) Uani 1 d . .
C17 C 0.81383(5) 0.64098(19) -0.19313(9) 0.0232(3) Uani 1 d . .
C22 C 0.91009(6) 0.1226(2) 0.36438(11) 0.0325(4) Uani 1 d . .
H22A H 0.8842 0.144 0.3267 0.039 Uiso 1 calc . .
H22B H 0.9141 0.1941 0.4051 0.039 Uiso 1 calc . .
C23 C 0.90999(7) -0.0295(3) 0.39237(16) 0.0524(6) Uani 1 d . .
H23B H 0.9356 -0.0499 0.4311 0.063 Uiso 1 calc . .
H23A H 0.9068 -0.1012 0.3519 0.063 Uiso 1 calc . .
C24 C 0.87614(7) -0.0482(3) 0.42375(15) 0.0533(6) Uani 1 d . .
H24B H 0.8795 0.022 0.4641 0.08 Uiso 1 calc . .
H24C H 0.8763 -0.1493 0.4422 0.08 Uiso 1 calc . .
H24A H 0.8508 -0.0293 0.3851 0.08 Uiso 1 calc . .
O2 O 0.83893(4) 0.53304(15) -0.19978(7) 0.0306(3) Uani 1 d . .
H2 H 0.8349 0.5158 -0.2445 0.046 Uiso 1 calc . .
O4 O 0.94139(3) 0.13909(14) 0.33264(7) 0.0263(3) Uani 1 d . .
C25A C 0.96718(8) 0.0152(3) 0.14336(15) 0.0405(4) Uani 0.846(3) d A 1
H25A H 0.9906 -0.0347 0.1778 0.049 Uiso 0.846(3) calc A 1
H25B H 0.9704 0.0157 0.0942 0.049 Uiso 0.846(3) calc A 1
C26A C 0.93056(8) -0.0709(3) 0.13964(15) 0.0405(4) Uani 0.846(3) d A 1
H26A H 0.9068 -0.0162 0.1095 0.049 Uiso 0.846(3) calc A 1
H26B H 0.9289 -0.0821 0.1897 0.049 Uiso 0.846(3) calc A 1
C27A C 0.93130(9) -0.2232(3) 0.10616(17) 0.0405(4) Uani 0.846(3) d A 1
H27A H 0.9337 -0.2121 0.0572 0.061 Uiso 0.846(3) calc A 1
H27B H 0.9067 -0.2759 0.1022 0.061 Uiso 0.846(3) calc A 1
H27C H 0.9539 -0.2795 0.1376 0.061 Uiso 0.846(3) calc A 1
C25B C 0.9491(5) 0.0058(16) 0.1644(9) 0.0405(4) Uani 0.154(3) d A 2
H25C H 0.9203 0.0089 0.1561 0.049 Uiso 0.154(3) calc A 2
H25D H 0.9623 -0.0458 0.2114 0.049 Uiso 0.154(3) calc A 2
C26B C 0.9576(4) -0.0765(16) 0.0998(8) 0.0405(4) Uani 0.154(3) d A 2
H26C H 0.9488 -0.0132 0.0554 0.049 Uiso 0.154(3) calc A 2
H26D H 0.9866 -0.0908 0.1126 0.049 Uiso 0.154(3) calc A 2
C27B C 0.9378(5) -0.2221(18) 0.0819(9) 0.0405(4) Uani 0.154(3) d A 2
H27D H 0.9455 -0.2843 0.1261 0.061 Uiso 0.154(3) calc A 2
H27E H 0.9459 -0.2701 0.0435 0.061 Uiso 0.154(3) calc A 2
H27F H 0.909 -0.2083 0.0645 0.061 Uiso 0.154(3) calc A 2
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 0 '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 0.006 '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
O1 C15 N1 121.53(15) . .
O1 C15 C16 119.74(15) . .
N1 C15 C16 118.71(15) . .
C9 C10 C11 119.87(15) . .
C9 C10 N1 123.70(14) . .
C11 C10 N1 116.43(14) . .
C12 C11 C10 120.75(15) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 118.62(15) . .
C11 C12 C14 121.01(15) . .
C13 C12 C14 119.95(15) . .
O5 C13 C8 118.99(15) . .
O5 C13 C12 119.90(14) . .
C8 C13 C12 120.89(15) . .
C9 C8 C13 119.28(15) . .
C9 C8 C7 120.40(14) . .
C13 C8 C7 120.12(14) . .
C8 C9 C10 120.05(15) . .
C8 C9 H9 120 . .
C10 C9 H9 120 . .
C1 C14 C12 109.17(14) 2_755 .
C1 C14 H14A 109.8 2_755 .
C12 C14 H14A 109.8 . .
C1 C14 H14B 109.8 2_755 .
C12 C14 H14B 109.8 . .
H14A C14 H14B 108.3 . .
C8 C7 C3 110.26(13) . .
C8 C7 H7A 109.6 . .
C3 C7 H7A 109.6 . .
C8 C7 H7B 109.6 . .
C3 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C29 C28 H28A 109.5 . .
C29 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C29 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
O6 C29 O7 122.57(19) . .
O6 C29 C28 125.6(2) . .
O7 C29 C28 111.8(2) . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O9 C31 O8 121.96(18) . .
O9 C31 C30 124.54(19) . .
O8 C31 C30 113.48(18) . .
C15 N1 C10 127.95(14) . .
C15 N1 H1 116 . .
C10 N1 H1 116 . .
C18 O3 H3 109.5 . .
C13 O5 C25A 113.75(15) . .
C13 O5 C25B 112.1(6) . .
C29 O7 H7 109.5 . .
C31 O8 H8 109.5 . .
C5 C6 C1 121.50(17) . .
C5 C6 H6 119.2 . .
C1 C6 H6 119.2 . .
C6 C1 C2 118.02(16) . .
C6 C1 C14 120.22(16) . 2_755
C2 C1 C14 121.61(17) . 2_755
O4 C2 C3 119.83(14) . .
O4 C2 C1 118.58(15) . .
C3 C2 C1 121.58(16) . .
C4 C3 C2 118.24(16) . .
C4 C3 C7 120.04(15) . .
C2 C3 C7 121.66(16) . .
C5 C4 C3 121.23(17) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C6 C5 C4 119.24(18) . .
C6 C5 H5 120.4 . .
C4 C5 H5 120.4 . .
C17 C16 C21 119.07(16) . .
C17 C16 C15 124.60(15) . .
C21 C16 C15 116.33(15) . .
C20 C21 C16 121.13(17) . .
C20 C21 H21 119.4 . .
C16 C21 H21 119.4 . .
C21 C20 C19 119.79(18) . .
C21 C20 H20 120.1 . .
C19 C20 H20 120.1 . .
C18 C19 C20 120.34(17) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
O3 C18 C19 124.50(16) . .
O3 C18 C17 115.23(16) . .
C19 C18 C17 120.26(17) . .
O2 C17 C16 119.94(15) . .
O2 C17 C18 120.66(15) . .
C16 C17 C18 119.40(16) . .
O4 C22 C23 110.13(17) . .
O4 C22 H22A 109.6 . .
C23 C22 H22A 109.6 . .
O4 C22 H22B 109.6 . .
C23 C22 H22B 109.6 . .
H22A C22 H22B 108.1 . .
C22 C23 C24 110.1(2) . .
C22 C23 H23B 109.6 . .
C24 C23 H23B 109.6 . .
C22 C23 H23A 109.6 . .
C24 C23 H23A 109.6 . .
H23B C23 H23A 108.2 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C24 H24A 109.5 . .
H24B C24 H24A 109.5 . .
H24C C24 H24A 109.5 . .
C17 O2 H2 109.5 . .
C2 O4 C22 110.28(13) . .
O5 C25A C26A 112.5(2) . .
O5 C25A H25A 109.1 . .
C26A C25A H25A 109.1 . .
O5 C25A H25B 109.1 . .
C26A C25A H25B 109.1 . .
H25A C25A H25B 107.8 . .
C25A C26A C27A 110.7(2) . .
C25A C26A H26A 109.5 . .
C27A C26A H26A 109.5 . .
C25A C26A H26B 109.5 . .
C27A C26A H26B 109.5 . .
H26A C26A H26B 108.1 . .
C26A C27A H27A 109.5 . .
C26A C27A H27B 109.5 . .
H27A C27A H27B 109.5 . .
C26A C27A H27C 109.5 . .
H27A C27A H27C 109.5 . .
H27B C27A H27C 109.5 . .
O5 C25B C26B 107.3(11) . .
O5 C25B H25C 110.3 . .
C26B C25B H25C 110.3 . .
O5 C25B H25D 110.3 . .
C26B C25B H25D 110.3 . .
H25C C25B H25D 108.5 . .
C27B C26B C25B 114.0(13) . .
C27B C26B H26C 108.7 . .
C25B C26B H26C 108.7 . .
C27B C26B H26D 108.7 . .
C25B C26B H26D 108.7 . .
H26C C26B H26D 107.6 . .
C26B C27B H27D 109.5 . .
C26B C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
C26B C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C15 O1 1.249(2) .
C15 N1 1.336(2) .
C15 C16 1.489(2) .
C10 C9 1.394(2) .
C10 C11 1.401(2) .
C10 N1 1.423(2) .
C11 C12 1.383(2) .
C11 H11 0.95 .
C12 C13 1.406(2) .
C12 C14 1.521(2) .
C13 O5 1.380(2) .
C13 C8 1.398(2) .
C8 C9 1.392(2) .
C8 C7 1.517(2) .
C9 H9 0.95 .
C14 C1 1.519(2) 2_755
C14 H14A 0.99 .
C14 H14B 0.99 .
C7 C3 1.520(2) .
C7 H7A 0.99 .
C7 H7B 0.99 .
C28 C29 1.496(3) .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 O6 1.200(3) .
C29 O7 1.325(3) .
C30 C31 1.493(3) .
C30 H30A 0.98 .
C30 H30B 0.98 .
C30 H30C 0.98 .
C31 O9 1.210(2) .
C31 O8 1.311(2) .
N1 H1 0.88 .
O3 C18 1.362(2) .
O3 H3 0.84 .
O5 C25A 1.435(3) .
O5 C25B 1.550(16) .
O7 H7 0.84 .
O8 H8 0.84 .
C6 C5 1.382(3) .
C6 C1 1.390(3) .
C6 H6 0.95 .
C1 C2 1.401(2) .
C1 C14 1.519(2) 2_755
C2 O4 1.387(2) .
C2 C3 1.394(2) .
C3 C4 1.391(3) .
C4 C5 1.388(3) .
C4 H4 0.95 .
C5 H5 0.95 .
C16 C17 1.399(2) .
C16 C21 1.401(2) .
C21 C20 1.376(3) .
C21 H21 0.95 .
C20 C19 1.388(3) .
C20 H20 0.95 .
C19 C18 1.382(3) .
C19 H19 0.95 .
C18 C17 1.407(2) .
C17 O2 1.359(2) .
C22 O4 1.446(2) .
C22 C23 1.479(3) .
C22 H22A 0.99 .
C22 H22B 0.99 .
C23 C24 1.527(3) .
C23 H23B 0.99 .
C23 H23A 0.99 .
C24 H24B 0.98 .
C24 H24C 0.98 .
C24 H24A 0.98 .
O2 H2 0.84 .
C25A C26A 1.504(4) .
C25A H25A 0.99 .
C25A H25B 0.99 .
C26A C27A 1.525(4) .
C26A H26A 0.99 .
C26A H26B 0.99 .
C27A H27A 0.98 .
C27A H27B 0.98 .
C27A H27C 0.98 .
C25B C26B 1.56(2) .
C25B H25C 0.99 .
C25B H25D 0.99 .
C26B C27B 1.48(2) .
C26B H26C 0.99 .
C26B H26D 0.99 .
C27B H27D 0.98 .
C27B H27E 0.98 .
C27B H27F 0.98 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139198681
