#------------------------------------------------------------------------------
#$Date: 2025-08-22 14:50:14 +0200 (Fri, 22 Aug 2025) $
#$Revision: 301863 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/20/48/7204810.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_7204810
loop_
_publ_author_name
'Bourne, Susan A.'
'Corin, Kirsten C.'
'Nassimbeni, Luigi R.'
'Weber, Edwin'
_publ_section_title
;
 pH control of guest selectivity by inclusion
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              54
_journal_paper_doi               10.1039/b315609e
_journal_volume                  6
_journal_year                    2004
_chemical_formula_moiety         'C32 H22 O2. 3(C7 H9 N)'
_chemical_formula_sum            'C53 H49 N3 O2'
_chemical_formula_weight         759.95
_chemical_melting_point          264.5(5)
_chemical_name_common            none
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.524(3)
_cell_length_b                   22.524(3)
_cell_length_c                   16.721(3)
_cell_measurement_reflns_used    10097
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.8
_cell_volume                     8483(2)
_computing_cell_refinement       'Collect (Nonius, 2000)'
_computing_data_collection       'Collect (Nonius, 2000)'
_computing_data_reduction        'Collect (Nonius, 2000)'
_computing_molecular_graphics    'XSEED, a graphical interface to SHELX (1999)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Combination of phi and omega'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            20087
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'clear blocks'
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.8(15)
_refine_ls_extinction_coef       0.0009(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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         10097
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0881P)²+1.4380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1568
_reflns_number_gt                7306
_reflns_number_total             10097
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b315609e.txt
_cod_data_source_block           H_3Bz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '264-265' was changed to '264.5(5)' -
the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 
;
_cod_original_sg_symbol_H-M      I-4
_cod_database_code               7204810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+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
O1 O 0.09249(7) 0.52957(7) 0.14806(10) 0.0361(4) Uani 1 1 d . . .
H1 H 0.0607 0.5472 0.1453 0.043 Uiso 1 1 calc R . .
C1 C 0.08821(15) 0.5739(2) -0.1499(2) 0.0797(11) Uani 1 1 d . . .
H1A H 0.0787 0.5796 -0.2034 0.096 Uiso 1 1 calc R . .
O2 O 0.40858(6) 0.47152(7) 0.09369(10) 0.0334(4) Uani 1 1 d . . .
H2 H 0.4372 0.4492 0.0896 0.040 Uiso 1 1 calc R . .
C2 C 0.42296(13) 0.50367(15) 0.35355(19) 0.0601(8) Uani 1 1 d . . .
H2A H 0.4333 0.5383 0.3806 0.072 Uiso 1 1 calc R . .
N3 N -0.05618(17) 0.63061(16) -0.1097(3) 0.1198(14) Uani 1 1 d . . .
H3A H -0.0329 0.6282 -0.0691 0.144 Uiso 1 1 calc R . .
H3B H -0.0780 0.6008 -0.1228 0.144 Uiso 1 1 calc R . .
C3 C 0.36072(10) 0.38014(10) 0.14440(14) 0.0318(5) Uani 1 1 d . . .
C4 C 0.20155(10) 0.48173(10) 0.16429(14) 0.0331(5) Uani 1 1 d . . .
H4 H 0.1692 0.4674 0.1929 0.040 Uiso 1 1 calc R . .
C5 C 0.14026(10) 0.62440(10) 0.10981(15) 0.0340(5) Uani 1 1 d . . .
C6 C 0.29932(10) 0.52179(10) 0.07952(14) 0.0321(5) Uani 1 1 d . . .
H6 H 0.3319 0.5355 0.0508 0.039 Uiso 1 1 calc R . .
N7 N 0.51393(8) 0.41055(8) 0.09028(12) 0.0356(4) Uani 1 1 d . . .
H7A H 0.5433 0.4204 0.0602 0.043 Uiso 1 1 calc R . .
H7B H 0.4833 0.4333 0.0936 0.043 Uiso 1 1 calc R . .
C7 C 0.42680(13) 0.45029(15) 0.39204(18) 0.0599(8) Uani 1 1 d . . .
H7 H 0.4406 0.4490 0.4444 0.072 Uiso 1 1 calc R . .
C8 C 0.30649(9) 0.47658(10) 0.13462(13) 0.0279(5) Uani 1 1 d . . .
N9 N -0.01364(9) 0.58863(9) 0.16282(13) 0.0401(5) Uani 1 1 d . . .
H9A H -0.0445 0.5781 0.1895 0.048 Uiso 1 1 calc R . .
H9B H 0.0171 0.5661 0.1617 0.048 Uiso 1 1 calc R . .
C9 C 0.08760(15) 0.5169(2) -0.1186(2) 0.0830(12) Uani 1 1 d . . .
H9 H 0.0778 0.4850 -0.1514 0.100 Uiso 1 1 calc R . .
C10 C 0.36725(9) 0.44745(9) 0.14961(14) 0.0288(5) Uani 1 1 d . . .
C11 C 0.57134(10) 0.31802(11) 0.12661(14) 0.0372(5) Uani 1 1 d . . .
C12 C 0.19403(9) 0.52716(9) 0.10959(13) 0.0269(5) Uani 1 1 d . . .
C13 C 0.25749(10) 0.45750(10) 0.17648(14) 0.0358(5) Uani 1 1 d . . .
H13 H 0.2620 0.4274 0.2141 0.043 Uiso 1 1 calc R . .
C14 C 0.13447(10) 0.55739(10) 0.09685(14) 0.0314(5) Uani 1 1 d . . .
C15 C 0.62750(11) 0.34068(12) 0.14135(16) 0.0427(6) Uani 1 1 d . . .
H15 H 0.6314 0.3803 0.1562 0.051 Uiso 1 1 calc R . .
C16 C -0.06967(10) 0.68136(12) 0.12493(15) 0.0396(6) Uani 1 1 d . . .
C17 C 0.38762(10) 0.45538(11) 0.23614(14) 0.0341(5) Uani 1 1 d . . .
C18 C -0.12380(11) 0.65895(13) 0.09993(18) 0.0479(6) Uani 1 1 d . . .
H18 H -0.1260 0.6203 0.0804 0.057 Uiso 1 1 calc R . .
C19 C 0.24381(10) 0.54684(10) 0.06682(14) 0.0335(5) Uani 1 1 d . . .
H19 H 0.2396 0.5771 0.0294 0.040 Uiso 1 1 calc R . .
C20 C -0.06788(12) 0.73842(13) 0.15445(18) 0.0510(7) Uani 1 1 d . . .
H20 H -0.0320 0.7542 0.1722 0.061 Uiso 1 1 calc R . .
C21 C 0.11583(10) 0.55517(12) 0.00880(15) 0.0402(6) Uani 1 1 d . . .
C22 C 0.56705(12) 0.25898(12) 0.10452(19) 0.0544(7) Uani 1 1 d . . .
H22 H 0.5300 0.2425 0.0943 0.065 Uiso 1 1 calc R . .
C23 C 0.34424(11) 0.34601(11) 0.08009(18) 0.0424(6) Uani 1 1 d . . .
H23 H 0.3367 0.3634 0.0307 0.051 Uiso 1 1 calc R . .
C24 C 0.51604(11) 0.35545(11) 0.13563(16) 0.0425(6) Uani 1 1 d . . .
H24A H 0.4822 0.3314 0.1202 0.051 Uiso 1 1 calc R . .
H24B H 0.5114 0.3651 0.1918 0.051 Uiso 1 1 calc R . .
C25 C -0.01345(11) 0.64509(12) 0.11913(18) 0.0476(7) Uani 1 1 d . . .
H25A H -0.0058 0.6368 0.0631 0.057 Uiso 1 1 calc R . .
H25B H 0.0193 0.6690 0.1388 0.057 Uiso 1 1 calc R . .
C26 C 0.13837(13) 0.71725(14) 0.0368(3) 0.0672(10) Uani 1 1 d . . .
H26 H 0.1334 0.7383 -0.0106 0.081 Uiso 1 1 calc R . .
C27 C 0.15524(10) 0.65386(11) 0.17888(17) 0.0416(6) Uani 1 1 d . . .
H27 H 0.1617 0.6332 0.2263 0.050 Uiso 1 1 calc R . .
C28 C 0.10161(12) 0.50696(14) -0.03817(18) 0.0549(7) Uani 1 1 d . . .
H28 H 0.1013 0.4688 -0.0170 0.066 Uiso 1 1 calc R . .
C29 C 0.11628(10) 0.61270(12) -0.02401(16) 0.0440(6) Uani 1 1 d . . .
C30 C 0.37290(10) 0.35387(11) 0.21907(16) 0.0369(6) Uani 1 1 d . . .
C31 C 0.13179(11) 0.65519(12) 0.03874(18) 0.0435(6) Uani 1 1 d . . .
C32 C 0.39101(10) 0.40124(11) 0.27528(15) 0.0370(5) Uani 1 1 d . . .
C33 C -0.17206(14) 0.74988(15) 0.1326(3) 0.0726(10) Uani 1 1 d . . .
H33 H -0.2063 0.7729 0.1352 0.087 Uiso 1 1 calc R . .
C34 C 0.67734(12) 0.30633(13) 0.13465(19) 0.0526(7) Uani 1 1 d . . .
H34 H 0.7145 0.3229 0.1437 0.063 Uiso 1 1 calc R . .
C35 C 0.10231(14) 0.62121(19) -0.1042(2) 0.0704(10) Uani 1 1 d . . .
H35 H 0.1027 0.6591 -0.1262 0.085 Uiso 1 1 calc R . .
C36 C -0.11920(16) 0.77274(14) 0.1580(2) 0.0692(9) Uani 1 1 d . . .
H36 H -0.1175 0.8113 0.1777 0.083 Uiso 1 1 calc R . .
C37 C 0.40389(11) 0.50704(12) 0.27471(16) 0.0448(6) Uani 1 1 d . . .
H37 H 0.4021 0.5434 0.2484 0.054 Uiso 1 1 calc R . .
C38 C 0.36709(12) 0.29351(12) 0.2285(2) 0.0521(7) Uani 1 1 d . . .
H38 H 0.3743 0.2761 0.2779 0.063 Uiso 1 1 calc R . .
C39 C 0.16046(12) 0.71538(12) 0.1761(2) 0.0585(9) Uani 1 1 d . . .
H39 H 0.1698 0.7360 0.2227 0.070 Uiso 1 1 calc R . .
C40 C 0.35071(14) 0.25926(12) 0.1648(2) 0.0638(9) Uani 1 1 d . . .
H40 H 0.3473 0.2184 0.1713 0.077 Uiso 1 1 calc R . .
C41 C 0.33901(12) 0.28439(12) 0.0905(2) 0.0562(8) Uani 1 1 d . . .
H41 H 0.3277 0.2604 0.0478 0.067 Uiso 1 1 calc R . .
C42 C -0.02325(17) 0.75850(16) -0.0539(2) 0.0721(10) Uani 1 1 d . . .
H42 H -0.0519 0.7443 -0.0188 0.087 Uiso 1 1 calc R . .
C43 C -0.17485(12) 0.69350(14) 0.1036(2) 0.0604(8) Uani 1 1 d . . .
H43 H -0.2109 0.6781 0.0862 0.073 Uiso 1 1 calc R . .
C44 C 0.41049(12) 0.39807(14) 0.35429(17) 0.0525(7) Uani 1 1 d . . .
H44 H 0.4125 0.3619 0.3809 0.063 Uiso 1 1 calc R . .
C45 C 0.15230(14) 0.74613(13) 0.1069(3) 0.0674(10) Uani 1 1 d . . .
H45 H 0.1562 0.7872 0.1070 0.081 Uiso 1 1 calc R . .
C46 C 0.67259(14) 0.24711(14) 0.1145(2) 0.0693(10) Uani 1 1 d . . .
H46 H 0.7061 0.2231 0.1124 0.083 Uiso 1 1 calc R . .
C47 C 0.0564(2) 0.82539(18) -0.0796(3) 0.0885(13) Uani 1 1 d . . .
H47 H 0.0818 0.8557 -0.0634 0.106 Uiso 1 1 calc R . .
C48 C 0.02368(19) 0.75551(18) -0.1769(2) 0.0801(11) Uani 1 1 d . . .
H48 H 0.0281 0.7395 -0.2278 0.096 Uiso 1 1 calc R . .
C49 C -0.01907(17) 0.73355(14) -0.1276(2) 0.0709(9) Uani 1 1 d . . .
C50 C 0.01332(18) 0.80417(15) -0.0288(2) 0.0772(10) Uani 1 1 d . . .
H50 H 0.0088 0.8204 0.0220 0.093 Uiso 1 1 calc R . .
C51 C 0.06111(17) 0.8017(2) -0.1524(3) 0.0918(13) Uani 1 1 d . . .
H51 H 0.0897 0.8162 -0.1875 0.110 Uiso 1 1 calc R . .
C52 C -0.0587(2) 0.68196(18) -0.1535(4) 0.125(2) Uani 1 1 d . . .
H52A H -0.0995 0.6958 -0.1531 0.150 Uiso 1 1 calc R . .
H52B H -0.0488 0.6723 -0.2084 0.150 Uiso 1 1 calc R . .
C53 C 0.61736(15) 0.22427(14) 0.0975(3) 0.0759(11) Uani 1 1 d . . .
H53 H 0.6138 0.1850 0.0811 0.091 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'
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
C35 C1 C9 121.4(3) . . ?
C7 C2 C37 121.0(3) . . ?
C23 C3 C30 120.8(2) . . ?
C23 C3 C10 128.8(2) . . ?
C30 C3 C10 110.4(2) . . ?
C12 C4 C13 120.0(2) . . ?
C27 C5 C31 120.8(2) . . ?
C27 C5 C14 128.0(2) . . ?
C31 C5 C14 111.1(2) . . ?
C8 C6 C19 120.4(2) . . ?
C2 C7 C44 121.1(3) . . ?
C13 C8 C6 118.39(19) . . ?
C13 C8 C10 119.8(2) . . ?
C6 C8 C10 121.77(19) . . ?
C1 C9 C28 120.5(4) . . ?
O2 C10 C3 113.77(18) . . ?
O2 C10 C17 112.35(18) . . ?
C3 C10 C17 101.49(19) . . ?
O2 C10 C8 108.15(17) . . ?
C3 C10 C8 109.20(18) . . ?
C17 C10 C8 111.81(18) . . ?
C22 C11 C15 117.7(2) . . ?
C22 C11 C24 120.3(2) . . ?
C15 C11 C24 121.9(2) . . ?
C4 C12 C19 118.25(19) . . ?
C4 C12 C14 122.18(19) . . ?
C19 C12 C14 119.53(19) . . ?
C8 C13 C4 122.0(2) . . ?
O1 C14 C12 107.78(17) . . ?
O1 C14 C5 113.97(19) . . ?
C12 C14 C5 110.30(18) . . ?
O1 C14 C21 112.48(19) . . ?
C12 C14 C21 111.23(19) . . ?
C5 C14 C21 101.05(19) . . ?
C34 C15 C11 121.8(2) . . ?
C20 C16 C18 118.3(2) . . ?
C20 C16 C25 120.2(2) . . ?
C18 C16 C25 121.5(2) . . ?
C37 C17 C32 120.4(2) . . ?
C37 C17 C10 128.4(2) . . ?
C32 C17 C10 111.1(2) . . ?
C16 C18 C43 120.7(3) . . ?
C6 C19 C12 120.9(2) . . ?
C16 C20 C36 120.6(3) . . ?
C28 C21 C29 120.3(2) . . ?
C28 C21 C14 129.6(2) . . ?
C29 C21 C14 110.0(2) . . ?
C53 C22 C11 120.6(3) . . ?
C3 C23 C41 118.6(3) . . ?
N7 C24 C11 116.8(2) . . ?
N9 C25 C16 115.8(2) . . ?
C45 C26 C31 118.3(3) . . ?
C5 C27 C39 118.3(3) . . ?
C21 C28 C9 118.3(3) . . ?
C35 C29 C21 120.1(3) . . ?
C35 C29 C31 131.0(3) . . ?
C21 C29 C31 108.9(2) . . ?
C38 C30 C3 119.9(3) . . ?
C38 C30 C32 131.8(3) . . ?
C3 C30 C32 108.3(2) . . ?
C5 C31 C26 120.1(3) . . ?
C5 C31 C29 108.6(2) . . ?
C26 C31 C29 131.3(3) . . ?
C17 C32 C44 120.7(3) . . ?
C17 C32 C30 108.6(2) . . ?
C44 C32 C30 130.7(2) . . ?
C43 C33 C36 120.2(3) . . ?
C15 C34 C46 120.2(3) . . ?
C1 C35 C29 119.3(3) . . ?
C33 C36 C20 120.1(3) . . ?
C17 C37 C2 118.7(3) . . ?
C40 C38 C30 119.7(3) . . ?
C45 C39 C27 121.6(3) . . ?
C38 C40 C41 121.2(3) . . ?
C40 C41 C23 119.8(3) . . ?
C49 C42 C50 122.8(3) . . ?
C33 C43 C18 120.0(3) . . ?
C7 C44 C32 118.2(3) . . ?
C39 C45 C26 120.9(3) . . ?
C53 C46 C34 118.8(3) . . ?
C51 C47 C50 118.8(4) . . ?
C49 C48 C51 121.3(4) . . ?
C42 C49 C48 116.6(4) . . ?
C42 C49 C52 122.1(4) . . ?
C48 C49 C52 121.2(4) . . ?
C47 C50 C42 119.4(4) . . ?
C47 C51 C48 121.0(4) . . ?
N3 C52 C49 117.8(4) . . ?
C46 C53 C22 120.8(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
O1 C14 1.421(3) . ?
C1 C35 1.349(6) . ?
C1 C9 1.386(6) . ?
O2 C10 1.427(3) . ?
C2 C7 1.366(4) . ?
C2 C37 1.389(4) . ?
N3 C52 1.370(5) . ?
C3 C23 1.373(4) . ?
C3 C30 1.409(3) . ?
C3 C10 1.526(3) . ?
C4 C12 1.383(3) . ?
C4 C13 1.388(3) . ?
C5 C27 1.374(4) . ?
C5 C31 1.389(3) . ?
C5 C14 1.530(3) . ?
C6 C8 1.383(3) . ?
C6 C19 1.388(3) . ?
N7 C24 1.455(3) . ?
C7 C44 1.385(4) . ?
C8 C13 1.376(3) . ?
C8 C10 1.538(3) . ?
N9 C25 1.467(3) . ?
C9 C28 1.400(5) . ?
C10 C17 1.528(3) . ?
C11 C22 1.384(4) . ?
C11 C15 1.386(4) . ?
C11 C24 1.512(3) . ?
C12 C19 1.402(3) . ?
C12 C14 1.519(3) . ?
C14 C21 1.532(3) . ?
C15 C34 1.368(4) . ?
C16 C20 1.377(4) . ?
C16 C18 1.384(4) . ?
C16 C25 1.510(3) . ?
C17 C37 1.380(4) . ?
C17 C32 1.386(3) . ?
C18 C43 1.390(4) . ?
C20 C36 1.392(4) . ?
C21 C28 1.378(4) . ?
C21 C29 1.407(4) . ?
C22 C53 1.382(4) . ?
C23 C41 1.404(4) . ?
C26 C45 1.377(5) . ?
C26 C31 1.406(4) . ?
C27 C39 1.391(4) . ?
C29 C35 1.391(4) . ?
C29 C31 1.462(4) . ?
C30 C38 1.375(4) . ?
C30 C32 1.479(4) . ?
C32 C44 1.394(4) . ?
C33 C43 1.361(5) . ?
C33 C36 1.365(5) . ?
C34 C46 1.380(4) . ?
C38 C40 1.365(5) . ?
C39 C45 1.361(5) . ?
C40 C41 1.391(5) . ?
C42 C49 1.358(5) . ?
C42 C50 1.383(5) . ?
C46 C53 1.376(5) . ?
C47 C51 1.334(6) . ?
C47 C50 1.375(6) . ?
C48 C49 1.361(5) . ?
C48 C51 1.401(6) . ?
C49 C52 1.527(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21149522
2 PubChem 139195526
