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#$Date: 2025-08-22 00:13:44 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060052.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_7060052
loop_
_publ_author_name
'Kızılkaya, Perihan'
'Şenkuytu, Elif'
'Davarcı, Derya'
'Pala, Uğur'
'Ölçer, Zehra'
'Yenilmez Çiftçi, Gönül'
_publ_section_title
;
 Novel paraben derivatives of tetracyclic spermine cyclotriphosphazenes:
 synthesis, characterization and biosensor based DNA interaction analysis
;
_journal_issue                   43
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              18942
_journal_page_last               18953
_journal_paper_doi               10.1039/D0NJ03908J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C30 H44 N7 O6 P3'
_chemical_formula_sum            'C30 H44 N7 O6 P3'
_chemical_formula_weight         691.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-06-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                94.285(11)
_cell_angle_beta                 109.524(11)
_cell_angle_gamma                93.300(13)
_cell_formula_units_Z            2
_cell_length_a                   11.390(2)
_cell_length_b                   11.9524(19)
_cell_length_c                   13.398(2)
_cell_measurement_reflns_used    2492
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.45
_cell_volume                     1707.7(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'multilayer QUAZAR mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10774
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.621
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_description       rod
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.409
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.051
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0010(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5876
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0558
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0533P)²+1.1231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1424
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4031
_reflns_number_total             5876
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03908j2.cif
_cod_data_source_block           19gtu017_es_z_525_8a_0m
_cod_depositor_comments
'Adding full bibliography for 7060050--7060052.cif.'
_cod_database_code               7060052
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.989
_shelx_estimated_absorpt_t_min   0.913
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C18-C19
 1.5 with sigma of 0.02
 C9-C10
 1.6 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C20
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C27(H27A,H27B), C25(H25A,H25B), C26(H26A,H26B), C21(H21A,
 H21B), C23(H23A,H23B), C28(H28A,H28B), C30(H30A,H30B), C22(H22A,H22B),
 C29(H29A,H29B), C18(H18A,H18B), C19(H19A,H19B), C8(H8A,H8B), C9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C15(H15), C2(H2), C16(H16), C6(H6), C3(H3), C5(H5)
4.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C10(H10A,H10B,H10C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.55038(7) 0.75280(7) 0.55886(7) 0.0343(2) Uani 1 1 d . . . . .
P3 P 0.60529(8) 0.86531(7) 0.40521(7) 0.0358(2) Uani 1 1 d . . . . .
P2 P 0.62631(8) 0.63320(7) 0.40973(7) 0.0361(2) Uani 1 1 d . . . . .
O1 O 0.6016(2) 0.76778(19) 0.68567(17) 0.0417(6) Uani 1 1 d . . . . .
O2 O 0.40864(19) 0.73448(19) 0.55359(18) 0.0423(6) Uani 1 1 d . . . . .
N1 N 0.5939(2) 0.6416(2) 0.5175(2) 0.0375(7) Uani 1 1 d . . . . .
N3 N 0.5769(2) 0.8660(2) 0.5151(2) 0.0365(6) Uani 1 1 d . . . . .
N2 N 0.6092(2) 0.7437(2) 0.3502(2) 0.0378(7) Uani 1 1 d . . . . .
N7 N 0.4994(3) 0.9353(2) 0.3254(3) 0.0480(8) Uani 1 1 d . . . . .
N5 N 0.7679(3) 0.5893(2) 0.4381(2) 0.0433(7) Uani 1 1 d . . . . .
N4 N 0.5357(3) 0.5279(2) 0.3294(2) 0.0501(8) Uani 1 1 d . . . . .
N6 N 0.7379(3) 0.9452(2) 0.4292(2) 0.0423(7) Uani 1 1 d . . . . .
O5 O -0.0604(3) 0.7814(3) 0.1543(3) 0.0931(11) Uani 1 1 d . . . . .
C14 C 0.1032(3) 0.7019(3) 0.2759(3) 0.0451(9) Uani 1 1 d . . . . .
C1 C 0.7304(3) 0.7827(3) 0.7420(3) 0.0412(8) Uani 1 1 d . . . . .
C11 C 0.3109(3) 0.7242(3) 0.4555(3) 0.0362(8) Uani 1 1 d . . . . .
C12 C 0.2590(3) 0.8190(3) 0.4163(3) 0.0434(9) Uani 1 1 d . . . . .
H12 H 0.293169 0.889988 0.450444 0.052 Uiso 1 1 calc R . . . .
C13 C 0.1554(3) 0.8077(3) 0.3256(3) 0.0463(9) Uani 1 1 d . . . . .
H13 H 0.120000 0.871489 0.297276 0.056 Uiso 1 1 calc R . . . .
C24 C 0.8491(3) 0.8985(3) 0.4977(3) 0.0506(10) Uani 1 1 d . . . . .
H24A H 0.827062 0.861370 0.551789 0.061 Uiso 1 1 calc R . . . .
H24B H 0.911652 0.960169 0.533809 0.061 Uiso 1 1 calc R . . . .
C15 C 0.1591(4) 0.6083(3) 0.3168(3) 0.0526(10) Uani 1 1 d . . . . .
H15 H 0.125555 0.537129 0.282908 0.063 Uiso 1 1 calc R . . . .
C2 C 0.7910(3) 0.6903(3) 0.7776(3) 0.0501(9) Uani 1 1 d . . . . .
H2 H 0.748526 0.618834 0.761009 0.060 Uiso 1 1 calc R . . . .
C27 C 0.8715(3) 0.6414(3) 0.5299(3) 0.0524(10) Uani 1 1 d . . . . .
H27A H 0.915706 0.581895 0.567736 0.063 Uiso 1 1 calc R . . . .
H27B H 0.836901 0.682323 0.577369 0.063 Uiso 1 1 calc R . . . .
C16 C 0.2629(3) 0.6184(3) 0.4062(3) 0.0480(9) Uani 1 1 d . . . . .
H16 H 0.300435 0.554897 0.433245 0.058 Uiso 1 1 calc R . . . .
O6 O -0.0556(4) 0.5960(3) 0.1335(3) 0.1183(15) Uani 1 1 d . . . . .
C25 C 0.9076(3) 0.8145(3) 0.4407(3) 0.0549(10) Uani 1 1 d . . . . .
H25A H 0.843481 0.780138 0.376117 0.066 Uiso 1 1 calc R . . . .
H25B H 0.970830 0.855045 0.420207 0.066 Uiso 1 1 calc R . . . .
C6 C 0.7905(4) 0.8888(3) 0.7640(3) 0.0564(10) Uani 1 1 d . . . . .
H6 H 0.747937 0.950540 0.738427 0.068 Uiso 1 1 calc R . . . .
C26 C 0.9669(3) 0.7223(3) 0.5073(4) 0.0611(11) Uani 1 1 d . . . . .
H26A H 1.026354 0.756523 0.574456 0.073 Uiso 1 1 calc R . . . .
H26B H 1.012749 0.679563 0.470566 0.073 Uiso 1 1 calc R . . . .
C3 C 0.9156(4) 0.7049(3) 0.8386(3) 0.0599(11) Uani 1 1 d . . . . .
H3 H 0.957810 0.642914 0.863835 0.072 Uiso 1 1 calc R . . . .
C21 C 0.5314(4) 0.9787(4) 0.2371(3) 0.0638(11) Uani 1 1 d . . . . .
H21A H 0.462710 1.017791 0.194450 0.077 Uiso 1 1 calc R . . . .
H21B H 0.543019 0.915991 0.191967 0.077 Uiso 1 1 calc R . . . .
C17 C -0.0110(4) 0.6851(5) 0.1809(3) 0.0691(12) Uani 1 1 d . . . . .
C4 C 0.9788(4) 0.8109(4) 0.8626(3) 0.0624(11) Uani 1 1 d . . . . .
C23 C 0.7598(4) 1.0018(3) 0.3422(3) 0.0592(11) Uani 1 1 d . . . . .
H23A H 0.782116 0.946826 0.296079 0.071 Uiso 1 1 calc R . . . .
H23B H 0.830216 1.058205 0.372290 0.071 Uiso 1 1 calc R . . . .
C28 C 0.8034(4) 0.5288(3) 0.3546(3) 0.0629(11) Uani 1 1 d . . . . .
H28A H 0.882728 0.497986 0.386874 0.075 Uiso 1 1 calc R . . . .
H28B H 0.814634 0.581566 0.306194 0.075 Uiso 1 1 calc R . . . .
C30 C 0.5800(4) 0.4759(4) 0.2471(3) 0.0691(12) Uani 1 1 d . . . . .
H30A H 0.582279 0.530518 0.197556 0.083 Uiso 1 1 calc R . . . .
H30B H 0.521174 0.412894 0.207635 0.083 Uiso 1 1 calc R . . . .
C22 C 0.6485(4) 1.0578(3) 0.2761(4) 0.0660(12) Uani 1 1 d . . . . .
H22A H 0.635489 1.122149 0.318552 0.079 Uiso 1 1 calc R . . . .
H22B H 0.665549 1.085041 0.215550 0.079 Uiso 1 1 calc R . . . .
C5 C 0.9151(4) 0.9019(4) 0.8247(4) 0.0691(12) Uani 1 1 d . . . . .
H5 H 0.957129 0.973499 0.840473 0.083 Uiso 1 1 calc R . . . .
C29 C 0.7075(5) 0.4351(4) 0.2926(4) 0.0726(13) Uani 1 1 d . . . . .
H29A H 0.704362 0.377142 0.338779 0.087 Uiso 1 1 calc R . . . .
H29B H 0.732177 0.401809 0.235104 0.087 Uiso 1 1 calc R . . . .
O4 O 1.1726(4) 0.9183(4) 0.9429(5) 0.181(3) Uani 1 1 d . . . . .
C7 C 1.1112(5) 0.8319(5) 0.9310(5) 0.0969(18) Uani 1 1 d . . . . .
C18 C -0.1705(5) 0.7792(6) 0.0604(4) 0.122(2) Uani 1 1 d D . . . .
H18A H -0.156718 0.836886 0.017274 0.147 Uiso 1 1 calc R . . . .
H18B H -0.181561 0.706945 0.018849 0.147 Uiso 1 1 calc R . . . .
C20 C -0.3909(5) 0.8083(6) -0.0137(4) 0.123(2) Uani 1 1 d . U . . .
H20A H -0.388887 0.761032 -0.074191 0.185 Uiso 1 1 calc GR . . . .
H20B H -0.392079 0.885359 -0.029368 0.185 Uiso 1 1 calc GR . . . .
H20C H -0.464503 0.786355 0.002311 0.185 Uiso 1 1 calc GR . . . .
C19 C -0.2763(5) 0.7958(7) 0.0809(5) 0.140(3) Uani 1 1 d D . . . .
H19A H -0.260876 0.863137 0.130170 0.168 Uiso 1 1 calc R . . . .
H19B H -0.294724 0.733018 0.116681 0.168 Uiso 1 1 calc R . . . .
O3 O 1.1549(3) 0.7466(3) 0.9827(4) 0.1178(15) Uani 1 1 d . . . . .
C8 C 1.2815(5) 0.7603(6) 1.0583(7) 0.164(4) Uani 1 1 d . . . . .
H8A H 1.339778 0.781518 1.022750 0.197 Uiso 1 1 calc R . . . .
H8B H 1.288548 0.819349 1.114281 0.197 Uiso 1 1 calc R . . . .
C10 C 1.3160(9) 0.5695(8) 1.0294(8) 0.221(6) Uani 1 1 d D . . . .
H10A H 1.247226 0.570915 0.964311 0.332 Uiso 1 1 calc GR . . . .
H10B H 1.311209 0.498108 1.056913 0.332 Uiso 1 1 calc GR . . . .
H10C H 1.393316 0.580235 1.015937 0.332 Uiso 1 1 calc GR . . . .
C9 C 1.3105(7) 0.6549(10) 1.1031(6) 0.176(4) Uani 1 1 d D . . . .
H9A H 1.390384 0.666248 1.160604 0.211 Uiso 1 1 calc R . . . .
H9B H 1.247428 0.631833 1.133112 0.211 Uiso 1 1 calc R . . . .
H7 H 0.473(8) 0.980(7) 0.354(7) 0.211 Uiso 1 1 d R . . . .
H4 H 0.512(8) 0.477(7) 0.364(7) 0.211 Uiso 1 1 d 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'
P P 0.1023 0.0942 '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 P1 O2 92.64(12) . . ?
N1 P1 O1 109.81(14) . . ?
N1 P1 O2 110.83(13) . . ?
N3 P1 O1 109.84(13) . . ?
N3 P1 O2 111.72(14) . . ?
N3 P1 N1 118.87(14) . . ?
N3 P3 N7 107.07(15) . . ?
N3 P3 N6 107.52(14) . . ?
N2 P3 N3 114.97(14) . . ?
N2 P3 N7 111.08(16) . . ?
N2 P3 N6 111.72(15) . . ?
N7 P3 N6 103.76(16) . . ?
N1 P2 N5 107.49(15) . . ?
N1 P2 N4 107.88(15) . . ?
N2 P2 N1 114.67(14) . . ?
N2 P2 N5 113.71(15) . . ?
N2 P2 N4 109.12(16) . . ?
N4 P2 N5 103.21(16) . . ?
C1 O1 P1 120.5(2) . . ?
C11 O2 P1 120.5(2) . . ?
P1 N1 P2 121.28(17) . . ?
P1 N3 P3 120.63(16) . . ?
P2 N2 P3 124.14(17) . . ?
C21 N7 P3 115.7(3) . . ?
C27 N5 P2 120.9(2) . . ?
C27 N5 C28 115.6(3) . . ?
C28 N5 P2 120.0(3) . . ?
C30 N4 P2 116.9(3) . . ?
C24 N6 P3 114.4(2) . . ?
C24 N6 C23 113.3(3) . . ?
C23 N6 P3 119.5(2) . . ?
C17 O5 C18 118.8(4) . . ?
C13 C14 C17 122.5(4) . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 C17 118.4(4) . . ?
C2 C1 O1 118.3(3) . . ?
C2 C1 C6 122.0(3) . . ?
C6 C1 O1 119.5(3) . . ?
C12 C11 O2 119.0(3) . . ?
C12 C11 C16 121.8(3) . . ?
C16 C11 O2 118.9(3) . . ?
C11 C12 C13 118.8(3) . . ?
C12 C13 C14 120.5(3) . . ?
N6 C24 C25 115.2(3) . . ?
C16 C15 C14 121.1(3) . . ?
C1 C2 C3 118.8(3) . . ?
N5 C27 C26 116.7(3) . . ?
C15 C16 C11 118.7(3) . . ?
C26 C25 C24 113.7(3) . . ?
C1 C6 C5 118.4(4) . . ?
C25 C26 C27 113.2(3) . . ?
C2 C3 C4 120.6(4) . . ?
N7 C21 C22 111.9(3) . . ?
O5 C17 C14 112.3(4) . . ?
O6 C17 O5 123.3(4) . . ?
O6 C17 C14 124.4(5) . . ?
C3 C4 C7 122.7(4) . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 C7 118.2(4) . . ?
N6 C23 C22 113.6(3) . . ?
N5 C28 C29 112.6(3) . . ?
N4 C30 C29 112.7(3) . . ?
C21 C22 C23 112.1(3) . . ?
C6 C5 C4 121.2(4) . . ?
C28 C29 C30 111.8(3) . . ?
O4 C7 C4 124.5(5) . . ?
O4 C7 O3 121.9(5) . . ?
O3 C7 C4 113.5(4) . . ?
C19 C18 O5 114.3(5) . . ?
C18 C19 C20 116.5(5) . . ?
C7 O3 C8 118.3(5) . . ?
C9 C8 O3 108.5(6) . . ?
C10 C9 C8 113.2(8) . . ?
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
P1 O1 1.593(2) . ?
P1 O2 1.594(2) . ?
P1 N1 1.571(3) . ?
P1 N3 1.567(3) . ?
P3 N3 1.609(3) . ?
P3 N2 1.590(3) . ?
P3 N7 1.638(3) . ?
P3 N6 1.661(3) . ?
P2 N1 1.603(3) . ?
P2 N2 1.581(3) . ?
P2 N5 1.655(3) . ?
P2 N4 1.647(3) . ?
O1 C1 1.402(4) . ?
O2 C11 1.401(4) . ?
N7 C21 1.470(5) . ?
N5 C27 1.457(4) . ?
N5 C28 1.468(5) . ?
N4 C30 1.471(5) . ?
N6 C24 1.463(5) . ?
N6 C23 1.474(5) . ?
O5 C17 1.330(6) . ?
O5 C18 1.447(5) . ?
C14 C13 1.385(5) . ?
C14 C15 1.377(5) . ?
C14 C17 1.476(5) . ?
C1 C2 1.367(5) . ?
C1 C6 1.369(5) . ?
C11 C12 1.367(5) . ?
C11 C16 1.374(4) . ?
C12 C13 1.373(5) . ?
C24 C25 1.529(5) . ?
C15 C16 1.365(5) . ?
C2 C3 1.374(5) . ?
C27 C26 1.533(5) . ?
O6 C17 1.191(5) . ?
C25 C26 1.516(5) . ?
C6 C5 1.372(5) . ?
C3 C4 1.380(5) . ?
C21 C22 1.503(6) . ?
C4 C5 1.376(6) . ?
C4 C7 1.475(6) . ?
C23 C22 1.508(6) . ?
C28 C29 1.500(6) . ?
C30 C29 1.502(6) . ?
O4 C7 1.183(6) . ?
C7 O3 1.303(6) . ?
C18 C19 1.344(7) . ?
C20 C19 1.508(7) . ?
O3 C8 1.451(6) . ?
C8 C9 1.444(11) . ?
C10 C9 1.385(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349975
