#------------------------------------------------------------------------------
#$Date: 2025-08-20 21:19:29 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301836 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/20/4302094.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_4302094
loop_
_publ_author_name
'Aline Nonat'
'Daniel Imbert'
'Jacques Pécaut'
'Marion Giraud'
'Marinella Mazzanti'
_publ_contact_author
;
      Dr Marinella Mazzanti
      LCIB (UMR-E 3 CEA-UJF)
      DRFMC, CEA Grenoble
      17, rue des Martyrs
      38054 Grenoble cedex 9
;
_publ_section_title
;
Structural and Photophysical Studies of Highly Stable Lanthanide Complexes
of Tripodal 8-Hydroxyquinolinate Ligands Based on 1,4,7-Triazacyclononane
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4207
_journal_page_last               4218
_journal_paper_doi               10.1021/ic9000076
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C36 H33 N6 Nd O3'
_chemical_formula_weight         741.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.902(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.701(2)
_cell_length_b                   33.114(6)
_cell_length_c                   8.1031(17)
_cell_measurement_temperature    223(2)
_cell_volume                     2970.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      223(2)
_diffrn_measured_fraction_theta_full 0.684
_diffrn_measured_fraction_theta_max 0.684
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0318
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9681
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         29.04
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.798
_exptl_absorpt_correction_T_max  0.931
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.017
_refine_diff_density_min         -1.637
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.236
_refine_ls_hydrogen_treatment    refal
_refine_ls_matrix_type           full
_refine_ls_number_parameters     547
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0408
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0071P)²+7.2756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0738
_reflns_number_gt                4661
_reflns_number_total             5417
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9000076_si_001_1.cif
_cod_data_source_block           NdThqtcn
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4302094
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Nd Nd 0.28105(2) 0.387193(6) 0.54081(4) 0.02440(8) Uani 1 1 d . . .
O1 O 0.0850(3) 0.38138(8) 0.5710(5) 0.0375(9) Uani 1 1 d . . .
O2 O 0.3373(3) 0.44099(9) 0.7519(4) 0.0326(8) Uani 1 1 d . . .
O3 O 0.3539(3) 0.33529(9) 0.7573(5) 0.0344(8) Uani 1 1 d . . .
N1 N 0.3487(4) 0.33895(11) 0.3061(6) 0.0315(11) Uani 1 1 d . . .
N2 N 0.1811(3) 0.40661(11) 0.1873(5) 0.0302(10) Uani 1 1 d . . .
N3 N 0.4374(4) 0.42172(11) 0.3838(6) 0.0308(10) Uani 1 1 d . . .
N4 N 0.1680(4) 0.31929(10) 0.4346(5) 0.0297(10) Uani 1 1 d . . .
N5 N 0.1725(4) 0.45673(10) 0.4471(6) 0.0249(10) Uani 1 1 d . . .
N6 N 0.5137(3) 0.38523(11) 0.6991(5) 0.0280(9) Uani 1 1 d . . .
C1 C 0.4956(5) 0.39259(16) 0.2944(9) 0.0394(14) Uani 1 1 d . . .
H1A H 0.579(5) 0.3983(14) 0.325(7) 0.039(14) Uiso 1 1 d . . .
H1B H 0.464(4) 0.3991(12) 0.164(7) 0.020(12) Uiso 1 1 d . . .
C2 C 0.4764(5) 0.34843(16) 0.3318(9) 0.0391(15) Uani 1 1 d . . .
H2A H 0.505(4) 0.3350(14) 0.255(6) 0.035(13) Uiso 1 1 d . . .
H2B H 0.525(4) 0.3417(13) 0.460(7) 0.030(14) Uiso 1 1 d . . .
C3 C 0.2732(6) 0.34338(17) 0.1203(9) 0.0412(16) Uani 1 1 d . . .
H3A H 0.324(5) 0.3532(15) 0.056(7) 0.043(15) Uiso 1 1 d . . .
H3B H 0.250(5) 0.3190(16) 0.069(7) 0.048(16) Uiso 1 1 d . . .
C4 C 0.1583(5) 0.36807(15) 0.0898(9) 0.0358(14) Uani 1 1 d . . .
H4A H 0.101(4) 0.3544(13) 0.127(6) 0.025(12) Uiso 1 1 d . . .
H4B H 0.118(4) 0.3728(12) -0.040(7) 0.022(13) Uiso 1 1 d . . .
C5 C 0.2572(5) 0.43416(17) 0.1192(8) 0.0414(15) Uani 1 1 d . . .
H5A H 0.203(4) 0.4573(12) 0.056(6) 0.018(11) Uiso 1 1 d . . .
H5B H 0.281(4) 0.4212(12) 0.036(6) 0.021(11) Uiso 1 1 d . . .
C6 C 0.3658(5) 0.45214(15) 0.2574(8) 0.0376(14) Uani 1 1 d . . .
H6A H 0.337(4) 0.4706(13) 0.321(6) 0.025(12) Uiso 1 1 d . . .
H6B H 0.418(5) 0.4652(15) 0.198(7) 0.046(15) Uiso 1 1 d . . .
C11 C 0.3397(6) 0.29712(14) 0.3616(9) 0.0384(15) Uani 1 1 d . . .
H11A H 0.397(4) 0.2940(11) 0.467(6) 0.006(11) Uiso 1 1 d . . .
H11B H 0.356(5) 0.2767(16) 0.274(7) 0.051(15) Uiso 1 1 d . . .
C12 C 0.2183(5) 0.28865(13) 0.3786(7) 0.0344(13) Uani 1 1 d . . .
C13 C 0.1619(6) 0.25060(14) 0.3417(7) 0.0428(15) Uani 1 1 d . . .
H13 H 0.199(4) 0.2299(14) 0.297(6) 0.031(13) Uiso 1 1 d . . .
C14 C 0.0534(6) 0.24536(15) 0.3639(8) 0.0465(16) Uani 1 1 d . . .
H14 H 0.014(5) 0.2197(18) 0.339(8) 0.070(19) Uiso 1 1 d . . .
C15 C -0.0033(5) 0.27680(15) 0.4255(7) 0.0407(14) Uani 1 1 d . . .
C16 C -0.1147(5) 0.27443(18) 0.4571(9) 0.0499(17) Uani 1 1 d . . .
H16 H -0.157(5) 0.2508(17) 0.424(7) 0.054(16) Uiso 1 1 d . . .
C17 C -0.1573(5) 0.3070(2) 0.5217(9) 0.0523(18) Uani 1 1 d . . .
H17 H -0.227(5) 0.3084(16) 0.555(7) 0.053(16) Uiso 1 1 d . . .
C18 C -0.0917(5) 0.34355(17) 0.5636(8) 0.0423(15) Uani 1 1 d . . .
H18 H -0.118(4) 0.3644(13) 0.615(6) 0.021(12) Uiso 1 1 d . . .
C19 C 0.0182(4) 0.34844(14) 0.5344(7) 0.0351(13) Uani 1 1 d . . .
C20 C 0.0604(4) 0.31417(13) 0.4610(7) 0.0314(12) Uani 1 1 d . . .
C21 C 0.0656(5) 0.42632(14) 0.1750(8) 0.0321(13) Uani 1 1 d . . .
H21A H 0.010(4) 0.4082(13) 0.206(6) 0.025(11) Uiso 1 1 d . . .
H21B H 0.024(4) 0.4327(13) 0.051(7) 0.029(14) Uiso 1 1 d . . .
C22 C 0.0881(4) 0.46241(13) 0.2941(8) 0.0297(13) Uani 1 1 d . . .
C23 C 0.0279(5) 0.49987(14) 0.2513(9) 0.0341(15) Uani 1 1 d . . .
H23 H -0.029(4) 0.5022(10) 0.149(6) 0.001(11) Uiso 1 1 d . . .
C24 C 0.0563(5) 0.53106(14) 0.3654(8) 0.0354(15) Uani 1 1 d . . .
H24 H 0.014(4) 0.5549(14) 0.338(6) 0.029(12) Uiso 1 1 d . . .
C25 C 0.1487(5) 0.52623(12) 0.5276(8) 0.0309(14) Uani 1 1 d . . .
C26 C 0.1888(5) 0.55669(13) 0.6552(9) 0.0367(16) Uani 1 1 d . . .
C27 C 0.2765(6) 0.54809(14) 0.8063(10) 0.0403(17) Uani 1 1 d . . .
C28 C 0.3296(6) 0.50944(14) 0.8456(9) 0.0340(15) Uani 1 1 d . . .
H28 H 0.387(4) 0.5059(11) 0.945(6) 0.003(12) Uiso 1 1 d . . .
C29 C 0.2940(5) 0.47778(12) 0.7275(7) 0.0282(13) Uani 1 1 d . . .
C30 C 0.2035(4) 0.48742(12) 0.5653(7) 0.0276(13) Uani 1 1 d . . .
C31 C 0.5305(5) 0.44187(14) 0.5277(7) 0.0347(14) Uani 1 1 d . . .
H31A H 0.592(4) 0.4546(14) 0.483(7) 0.042(14) Uiso 1 1 d . . .
H31B H 0.495(4) 0.4628(13) 0.581(6) 0.027(12) Uiso 1 1 d . . .
C32 C 0.5901(4) 0.41156(13) 0.6684(7) 0.0318(13) Uani 1 1 d . . .
C33 C 0.7138(5) 0.40981(17) 0.7566(8) 0.0408(15) Uani 1 1 d . . .
H33 H 0.758(5) 0.4270(15) 0.726(7) 0.041(15) Uiso 1 1 d . . .
C34 C 0.7591(5) 0.38005(17) 0.8778(9) 0.0440(15) Uani 1 1 d . . .
H34 H 0.840(4) 0.3770(12) 0.935(6) 0.024(12) Uiso 1 1 d . . .
C35 C 0.6820(4) 0.35172(13) 0.9141(7) 0.0323(13) Uani 1 1 d . . .
C36 C 0.7187(6) 0.31931(17) 1.0331(9) 0.0431(15) Uani 1 1 d . . .
H36 H 0.795(5) 0.3194(16) 1.091(8) 0.048(18) Uiso 1 1 d . . .
C37 C 0.6346(6) 0.29315(16) 1.0545(8) 0.0448(15) Uani 1 1 d . . .
H37 H 0.655(5) 0.2725(16) 1.141(7) 0.045(15) Uiso 1 1 d . . .
C38 C 0.5114(5) 0.29718(14) 0.9627(7) 0.0364(14) Uani 1 1 d . . .
H38 H 0.459(4) 0.2810(15) 0.984(6) 0.038(14) Uiso 1 1 d . . .
C39 C 0.4677(5) 0.32882(12) 0.8448(7) 0.0287(12) Uani 1 1 d . . .
C40 C 0.5573(4) 0.35570(12) 0.8212(6) 0.0274(12) Uani 1 1 d . . .
H102 H 0.157(4) 0.5811(15) 0.626(7) 0.039(14) Uiso 1 1 d . . .
H101 H 0.307(5) 0.5648(16) 0.891(7) 0.039(15) Uiso 1 1 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'
Nd Nd -0.1943 3.0179 '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
O1 Nd O3 89.59(11) . . ?
O1 Nd O2 92.16(11) . . ?
O3 Nd O2 93.42(11) . . ?
O1 Nd N6 146.18(12) . . ?
O3 Nd N6 63.70(11) . . ?
O2 Nd N6 70.57(11) . . ?
O1 Nd N4 64.16(11) . . ?
O3 Nd N4 69.33(12) . . ?
O2 Nd N4 149.81(11) . . ?
N6 Nd N4 118.53(12) . . ?
O1 Nd N5 73.10(10) . . ?
O3 Nd N5 149.63(12) . . ?
O2 Nd N5 63.34(13) . . ?
N6 Nd N5 119.69(12) . . ?
N4 Nd N5 121.02(12) . . ?
O1 Nd N1 121.16(12) . . ?
O3 Nd N1 88.64(12) . . ?
O2 Nd N1 146.65(11) . . ?
N6 Nd N1 80.74(12) . . ?
N4 Nd N1 60.44(12) . . ?
N5 Nd N1 121.61(13) . . ?
O1 Nd N3 150.68(11) . . ?
O3 Nd N3 119.72(11) . . ?
O2 Nd N3 87.24(11) . . ?
N6 Nd N3 60.00(12) . . ?
N4 Nd N3 122.68(12) . . ?
N5 Nd N3 80.55(11) . . ?
N1 Nd N3 63.29(11) . . ?
O1 Nd N2 91.51(12) . . ?
O3 Nd N2 147.47(11) . . ?
O2 Nd N2 119.00(11) . . ?
N6 Nd N2 122.23(11) . . ?
N4 Nd N2 82.01(12) . . ?
N5 Nd N2 59.90(12) . . ?
N1 Nd N2 63.25(12) . . ?
N3 Nd N2 63.70(12) . . ?
C19 O1 Nd 124.2(3) . . ?
C29 O2 Nd 125.3(3) . . ?
C39 O3 Nd 124.7(3) . . ?
C11 N1 C2 109.1(4) . . ?
C11 N1 C3 108.9(4) . . ?
C2 N1 C3 111.4(4) . . ?
C11 N1 Nd 105.5(3) . . ?
C2 N1 Nd 106.3(3) . . ?
C3 N1 Nd 115.3(3) . . ?
C21 N2 C4 110.1(4) . . ?
C21 N2 C5 110.3(4) . . ?
C4 N2 C5 110.7(4) . . ?
C21 N2 Nd 104.0(3) . . ?
C4 N2 Nd 107.0(3) . . ?
C5 N2 Nd 114.6(3) . . ?
C31 N3 C6 110.2(4) . . ?
C31 N3 C1 109.8(4) . . ?
C6 N3 C1 110.3(4) . . ?
C31 N3 Nd 104.5(3) . . ?
C6 N3 Nd 106.6(3) . . ?
C1 N3 Nd 115.1(3) . . ?
C12 N4 C20 119.8(4) . . ?
C12 N4 Nd 122.6(3) . . ?
C20 N4 Nd 117.0(3) . . ?
C22 N5 C30 120.0(4) . . ?
C22 N5 Nd 122.7(3) . . ?
C30 N5 Nd 117.3(4) . . ?
C32 N6 C40 119.3(4) . . ?
C32 N6 Nd 123.3(3) . . ?
C40 N6 Nd 117.3(3) . . ?
N3 C1 C2 113.8(4) . . ?
N1 C2 C1 112.5(4) . . ?
N1 C3 C4 114.9(4) . . ?
N2 C4 C3 112.3(5) . . ?
N2 C5 C6 115.0(4) . . ?
N3 C6 C5 113.1(4) . . ?
N1 C11 C12 111.7(4) . . ?
N4 C12 C13 121.9(5) . . ?
N4 C12 C11 115.3(4) . . ?
C13 C12 C11 122.8(5) . . ?
C14 C13 C12 118.9(5) . . ?
C13 C14 C15 121.5(5) . . ?
C16 C15 C14 126.3(5) . . ?
C16 C15 C20 117.8(5) . . ?
C14 C15 C20 115.9(5) . . ?
C17 C16 C15 120.1(5) . . ?
C16 C17 C18 122.2(5) . . ?
C19 C18 C17 121.2(5) . . ?
O1 C19 C18 124.9(5) . . ?
O1 C19 C20 119.1(4) . . ?
C18 C19 C20 116.0(5) . . ?
N4 C20 C15 121.9(5) . . ?
N4 C20 C19 115.3(4) . . ?
C15 C20 C19 122.7(4) . . ?
N2 C21 C22 110.0(4) . . ?
N5 C22 C23 121.0(5) . . ?
N5 C22 C21 114.2(4) . . ?
C23 C22 C21 124.8(6) . . ?
C24 C23 C22 120.6(6) . . ?
C23 C24 C25 119.6(5) . . ?
C26 C25 C24 125.0(5) . . ?
C26 C25 C30 117.9(6) . . ?
C24 C25 C30 117.2(5) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 123.0(6) . . ?
C29 C28 C27 121.1(7) . . ?
O2 C29 C28 125.7(6) . . ?
O2 C29 C30 118.7(4) . . ?
C28 C29 C30 115.6(5) . . ?
N5 C30 C25 121.5(5) . . ?
N5 C30 C29 115.4(4) . . ?
C25 C30 C29 123.1(4) . . ?
N3 C31 C32 109.8(4) . . ?
N6 C32 C33 121.8(5) . . ?
N6 C32 C31 113.9(4) . . ?
C33 C32 C31 124.3(4) . . ?
C34 C33 C32 119.6(5) . . ?
C33 C34 C35 120.5(5) . . ?
C34 C35 C36 125.4(5) . . ?
C34 C35 C40 116.8(5) . . ?
C36 C35 C40 117.8(5) . . ?
C37 C36 C35 119.8(6) . . ?
C36 C37 C38 122.3(5) . . ?
C39 C38 C37 121.4(5) . . ?
O3 C39 C38 125.1(4) . . ?
O3 C39 C40 119.1(4) . . ?
C38 C39 C40 115.8(5) . . ?
N6 C40 C35 122.0(4) . . ?
N6 C40 C39 115.0(4) . . ?
C35 C40 C39 122.9(4) . . ?
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
Nd O1 2.393(3) . ?
Nd O3 2.406(3) . ?
Nd O2 2.409(3) . ?
Nd N6 2.608(4) . ?
Nd N4 2.609(4) . ?
Nd N5 2.621(4) . ?
Nd N1 2.788(4) . ?
Nd N3 2.789(3) . ?
Nd N2 2.796(4) . ?
O1 C19 1.319(5) . ?
O2 C29 1.310(5) . ?
O3 C39 1.308(6) . ?
N1 C11 1.471(6) . ?
N1 C2 1.474(7) . ?
N1 C3 1.486(8) . ?
N2 C21 1.474(6) . ?
N2 C4 1.479(6) . ?
N2 C5 1.500(6) . ?
N3 C31 1.473(7) . ?
N3 C6 1.487(6) . ?
N3 C1 1.496(6) . ?
N4 C12 1.324(6) . ?
N4 C20 1.355(6) . ?
N5 C22 1.325(6) . ?
N5 C30 1.362(6) . ?
N6 C32 1.328(5) . ?
N6 C40 1.367(6) . ?
C1 C2 1.525(7) . ?
C3 C4 1.524(7) . ?
C5 C6 1.516(8) . ?
C11 C12 1.497(7) . ?
C12 C13 1.409(7) . ?
C13 C14 1.350(8) . ?
C14 C15 1.410(8) . ?
C15 C16 1.409(8) . ?
C15 C20 1.425(6) . ?
C16 C17 1.362(9) . ?
C17 C18 1.415(8) . ?
C18 C19 1.390(6) . ?
C19 C20 1.441(7) . ?
C21 C22 1.505(7) . ?
C22 C23 1.413(6) . ?
C23 C24 1.353(8) . ?
C24 C25 1.414(8) . ?
C25 C26 1.411(7) . ?
C25 C30 1.425(6) . ?
C26 C27 1.349(8) . ?
C27 C28 1.413(7) . ?
C28 C29 1.389(7) . ?
C29 C30 1.431(7) . ?
C31 C32 1.509(7) . ?
C32 C33 1.393(7) . ?
C33 C34 1.371(8) . ?
C34 C35 1.397(7) . ?
C35 C36 1.413(7) . ?
C35 C40 1.415(7) . ?
C36 C37 1.363(8) . ?
C37 C38 1.398(8) . ?
C38 C39 1.398(7) . ?
C39 C40 1.435(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139126697
