#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:13:44 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301852 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/00/7060051.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_7060051
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         'C32 H48 N7 O6 P3'
_chemical_formula_sum            'C32 H48 N7 O6 P3'
_chemical_formula_weight         719.68
_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             2020-05-15
_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                103.269(13)
_cell_angle_beta                 100.987(13)
_cell_angle_gamma                92.746(13)
_cell_formula_units_Z            2
_cell_length_a                   11.2161(19)
_cell_length_b                   11.9881(18)
_cell_length_c                   14.084(3)
_cell_measurement_reflns_used    1202
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.49
_cell_measurement_theta_min      2.43
_cell_volume                     1801.0(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1404
_diffrn_reflns_av_unetI/netI     0.1908
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16034
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.519
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.096
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0086(18)
_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   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         6319
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.1882
_refine_ls_R_factor_gt           0.0861
_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)+(0.0920P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1912
_refine_ls_wR_factor_ref         0.2448
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2976
_reflns_number_total             6319
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj03908j2.cif
_cod_data_source_block           19gtu044_es_z_525_09_0m
_cod_depositor_comments
'Adding full bibliography for 7060050--7060052.cif.'
_cod_database_code               7060051
_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   0.979
_shelx_estimated_absorpt_t_min   0.956
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C10
 1.6 with sigma of 0.02
 C10-C9
 1.6 with sigma of 0.02
 C21-C22
 1.6 with sigma of 0.02
 C19-C20
 1.6 with sigma of 0.02
 C20-C19
 1.65 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C26(H26A,H26B), C24(H24A,H24B), C29(H29A,H29B), C27(H27A,
 H27B), C25(H25A,H25B), C30(H30A,H30B), C28(H28A,H28B), C32(H32A,H32B),
 C31(H31A,H31B), C21(H21A,H21B), C9(H9A,H9B), C8(H8A,H8B), C19(H19A,H19B),
 C20(H20A,H20B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C13(H13), C2(H2), C5(H5), C6(H6), C14(H14), C3(H3)
3.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C11(H11A,H11B,H11C)
;
_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 0.53341(13) 0.76292(13) 0.55082(12) 0.0395(5) Uani 1 1 d . . . . .
P3 P 0.61836(13) 0.85275(13) 0.40933(12) 0.0406(5) Uani 1 1 d . . . . .
P2 P 0.63383(13) 0.61987(13) 0.41022(13) 0.0432(5) Uani 1 1 d . . . . .
O1 O 0.5623(3) 0.7962(3) 0.6688(3) 0.0462(11) Uani 1 1 d . . . . .
O2 O 0.3887(3) 0.7475(3) 0.5437(3) 0.0457(11) Uani 1 1 d . . . . .
N3 N 0.5704(4) 0.8701(4) 0.5118(3) 0.0401(12) Uani 1 1 d . . . . .
N7 N 0.5274(5) 0.9145(4) 0.3363(4) 0.0471(14) Uani 1 1 d . . . . .
N2 N 0.6298(4) 0.7232(4) 0.3567(4) 0.0410(13) Uani 1 1 d . . . . .
N1 N 0.5842(4) 0.6445(4) 0.5119(4) 0.0426(13) Uani 1 1 d . . . . .
O5 O -0.0243(5) 0.7026(5) 0.1641(4) 0.0883(17) Uani 1 1 d . . . . .
N4 N 0.5530(5) 0.5042(4) 0.3337(4) 0.0519(15) Uani 1 1 d . . . . .
N6 N 0.7512(4) 0.9333(4) 0.4342(4) 0.0450(13) Uani 1 1 d . . . . .
N5 N 0.7724(4) 0.5755(4) 0.4355(4) 0.0472(14) Uani 1 1 d . . . . .
O3 O 1.0868(5) 0.7948(5) 0.9202(4) 0.0877(17) Uani 1 1 d . . . . .
C12 C 0.3095(5) 0.7170(5) 0.4520(5) 0.0391(15) Uani 1 1 d . . . . .
O6 O 0.0033(5) 0.5176(5) 0.1501(5) 0.104(2) Uani 1 1 d . . . . .
C1 C 0.6843(5) 0.8154(6) 0.7205(5) 0.0464(16) Uani 1 1 d . . . . .
C17 C 0.2610(5) 0.8019(5) 0.4108(5) 0.0487(17) Uani 1 1 d . . . . .
H17 H 0.287104 0.879003 0.440595 0.058 Uiso 1 1 calc R . . . .
C15 C 0.1318(5) 0.6561(6) 0.2806(5) 0.0499(17) Uani 1 1 d . . . . .
C16 C 0.1725(6) 0.7710(5) 0.3239(5) 0.0503(17) Uani 1 1 d . . . . .
H16 H 0.140019 0.827739 0.294311 0.060 Uiso 1 1 calc R . . . .
C13 C 0.2728(5) 0.6020(5) 0.4084(5) 0.0529(18) Uani 1 1 d . . . . .
H13 H 0.307560 0.545201 0.436721 0.063 Uiso 1 1 calc R . . . .
C23 C 0.5751(6) 0.9442(6) 0.2537(5) 0.0562(18) Uani 1 1 d . . . . .
H23A H 0.514053 0.980632 0.215768 0.067 Uiso 1 1 calc R . . . .
H23B H 0.591309 0.874394 0.209395 0.067 Uiso 1 1 calc R . . . .
C26 C 0.8490(6) 0.8944(5) 0.4978(5) 0.059(2) Uani 1 1 d . . . . .
H26A H 0.815175 0.865021 0.546748 0.071 Uiso 1 1 calc R . . . .
H26B H 0.906648 0.960254 0.533700 0.071 Uiso 1 1 calc R . . . .
C2 C 0.7380(6) 0.7291(6) 0.7523(5) 0.0509(17) Uani 1 1 d . . . . .
H2 H 0.695344 0.656726 0.737349 0.061 Uiso 1 1 calc R . . . .
C24 C 0.6909(7) 1.0246(5) 0.2923(5) 0.061(2) Uani 1 1 d . . . . .
H24A H 0.719537 1.042472 0.236230 0.074 Uiso 1 1 calc R . . . .
H24B H 0.672969 1.095962 0.333354 0.074 Uiso 1 1 calc R . . . .
C5 C 0.8624(6) 0.9439(6) 0.7937(5) 0.063(2) Uani 1 1 d . . . . .
H5 H 0.904466 1.016407 0.807430 0.076 Uiso 1 1 calc R . . . .
C18 C 0.0319(7) 0.6185(8) 0.1931(6) 0.068(2) Uani 1 1 d . . . . .
C4 C 0.9201(6) 0.8568(6) 0.8267(5) 0.0571(19) Uani 1 1 d . . . . .
C6 C 0.7433(6) 0.9256(5) 0.7406(5) 0.0561(18) Uani 1 1 d . . . . .
H6 H 0.704024 0.984716 0.719156 0.067 Uiso 1 1 calc R . . . .
C29 C 0.8635(5) 0.6369(6) 0.5216(5) 0.0575(19) Uani 1 1 d . . . . .
H29A H 0.902303 0.580479 0.553538 0.069 Uiso 1 1 calc R . . . .
H29B H 0.821744 0.683273 0.568557 0.069 Uiso 1 1 calc R . . . .
C27 C 0.9194(6) 0.8003(6) 0.4442(6) 0.065(2) Uani 1 1 d . . . . .
H27A H 0.866607 0.758583 0.381974 0.078 Uiso 1 1 calc R . . . .
H27B H 0.988924 0.837402 0.427816 0.078 Uiso 1 1 calc R . . . .
C14 C 0.1840(6) 0.5729(6) 0.3224(5) 0.0556(19) Uani 1 1 d . . . . .
H14 H 0.159010 0.495733 0.292161 0.067 Uiso 1 1 calc R . . . .
C25 C 0.7896(6) 0.9751(6) 0.3520(5) 0.064(2) Uani 1 1 d . . . . .
H25A H 0.817238 0.911499 0.307956 0.077 Uiso 1 1 calc R . . . .
H25B H 0.858113 1.033359 0.380127 0.077 Uiso 1 1 calc R . . . .
O4 O 1.1051(6) 0.9696(6) 0.8997(6) 0.151(3) Uani 1 1 d . . . . .
C3 C 0.8570(6) 0.7474(6) 0.8073(5) 0.0587(18) Uani 1 1 d . . . . .
H3 H 0.894072 0.688427 0.830682 0.070 Uiso 1 1 calc R . . . .
C30 C 0.8192(6) 0.5027(6) 0.3549(6) 0.072(2) Uani 1 1 d . . . . .
H30A H 0.893694 0.473897 0.383383 0.087 Uiso 1 1 calc R . . . .
H30B H 0.839484 0.549124 0.311180 0.087 Uiso 1 1 calc R . . . .
C7 C 1.0458(7) 0.8801(8) 0.8843(7) 0.083(3) Uani 1 1 d . . . . .
C28 C 0.9641(6) 0.7155(6) 0.5032(6) 0.074(2) Uani 1 1 d . . . . .
H28A H 1.012547 0.757769 0.567194 0.089 Uiso 1 1 calc R . . . .
H28B H 1.017407 0.667820 0.468366 0.089 Uiso 1 1 calc R . . . .
C32 C 0.6074(8) 0.4402(7) 0.2539(6) 0.081(3) Uani 1 1 d . . . . .
H32A H 0.617860 0.488329 0.208736 0.097 Uiso 1 1 calc R . . . .
H32B H 0.552608 0.372966 0.216355 0.097 Uiso 1 1 calc R . . . .
C31 C 0.7304(8) 0.4022(6) 0.2943(6) 0.082(3) Uani 1 1 d . . . . .
H31A H 0.719080 0.349521 0.335501 0.099 Uiso 1 1 calc R . . . .
H31B H 0.763956 0.361388 0.239063 0.099 Uiso 1 1 calc R . . . .
C21 C -0.3203(7) 0.7318(10) 0.0022(6) 0.101(3) Uani 1 1 d D . . . .
H21A H -0.378758 0.693972 0.030091 0.121 Uiso 1 1 calc R . . . .
H21B H -0.309802 0.679497 -0.058651 0.121 Uiso 1 1 calc R . . . .
C22 C -0.3669(9) 0.8408(9) -0.0204(7) 0.107(3) Uani 1 1 d D . . . .
H22A H -0.442132 0.822053 -0.068971 0.161 Uiso 1 1 calc GR . . . .
H22B H -0.307693 0.878847 -0.046318 0.161 Uiso 1 1 calc GR . . . .
H22C H -0.380462 0.890746 0.039561 0.161 Uiso 1 1 calc GR . . . .
C9 C 1.2319(8) 0.7045(9) 1.0164(8) 0.109(3) Uani 1 1 d D . . . .
H9A H 1.165477 0.684397 1.046469 0.131 Uiso 1 1 calc R . . . .
H9B H 1.233057 0.642089 0.959020 0.131 Uiso 1 1 calc R . . . .
C8 C 1.2079(7) 0.8110(8) 0.9823(7) 0.101(3) Uani 1 1 d . . . . .
H8A H 1.213692 0.875765 1.039272 0.121 Uiso 1 1 calc R . . . .
H8B H 1.267921 0.826967 0.944625 0.121 Uiso 1 1 calc R . . . .
C19 C -0.1296(11) 0.6617(9) 0.0843(7) 0.140(5) Uani 1 1 d D . . . .
H19A H -0.179086 0.601921 0.099203 0.168 Uiso 1 1 calc R . . . .
H19B H -0.104231 0.630052 0.022293 0.168 Uiso 1 1 calc R . . . .
C20 C -0.2005(10) 0.7614(10) 0.0753(7) 0.129(4) Uani 1 1 d D . . . .
H20A H -0.151431 0.817286 0.055425 0.154 Uiso 1 1 calc R . . . .
H20B H -0.215727 0.797507 0.140372 0.154 Uiso 1 1 calc R . . . .
C10 C 1.3483(9) 0.7153(11) 1.0894(9) 0.139(4) Uani 1 1 d D . . . .
H10A H 1.344300 0.774202 1.148481 0.166 Uiso 1 1 calc R . . . .
H10B H 1.413495 0.741467 1.060978 0.166 Uiso 1 1 calc R . . . .
C11 C 1.3807(11) 0.6078(10) 1.1204(9) 0.153(5) Uani 1 1 d D . . . .
H11A H 1.414083 0.559013 1.069791 0.230 Uiso 1 1 calc GR . . . .
H11B H 1.308884 0.568115 1.129429 0.230 Uiso 1 1 calc GR . . . .
H11C H 1.440066 0.627090 1.181990 0.230 Uiso 1 1 calc GR . . . .
H7 H 0.492(11) 0.967(9) 0.368(9) 0.184 Uiso 1 1 d R . . . .
H4 H 0.539(10) 0.464(9) 0.379(8) 0.184 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 93.0(2) . . ?
N3 P1 O1 109.5(2) . . ?
N3 P1 O2 111.0(2) . . ?
N1 P1 O1 109.6(3) . . ?
N1 P1 O2 111.5(2) . . ?
N1 P1 N3 119.1(2) . . ?
N3 P3 N7 107.1(3) . . ?
N3 P3 N6 107.2(2) . . ?
N7 P3 N6 103.6(3) . . ?
N2 P3 N3 114.7(2) . . ?
N2 P3 N7 111.8(3) . . ?
N2 P3 N6 111.6(2) . . ?
N2 P2 N1 115.0(3) . . ?
N2 P2 N4 109.7(3) . . ?
N2 P2 N5 113.5(2) . . ?
N1 P2 N4 107.8(3) . . ?
N1 P2 N5 107.1(3) . . ?
N4 P2 N5 102.8(3) . . ?
C1 O1 P1 119.1(3) . . ?
C12 O2 P1 120.4(3) . . ?
P1 N3 P3 120.6(3) . . ?
C23 N7 P3 116.5(4) . . ?
P3 N2 P2 124.6(3) . . ?
P1 N1 P2 120.4(3) . . ?
C18 O5 C19 112.9(7) . . ?
C32 N4 P2 117.5(4) . . ?
C26 N6 P3 114.3(4) . . ?
C26 N6 C25 113.9(5) . . ?
C25 N6 P3 118.4(4) . . ?
C29 N5 P2 121.4(4) . . ?
C29 N5 C30 115.8(5) . . ?
C30 N5 P2 119.1(5) . . ?
C7 O3 C8 118.7(7) . . ?
O2 C12 C13 119.2(6) . . ?
C17 C12 O2 119.0(5) . . ?
C17 C12 C13 121.6(6) . . ?
C2 C1 O1 119.3(5) . . ?
C2 C1 C6 122.5(6) . . ?
C6 C1 O1 118.2(6) . . ?
C12 C17 C16 118.8(6) . . ?
C16 C15 C18 123.1(7) . . ?
C14 C15 C16 119.3(6) . . ?
C14 C15 C18 117.6(7) . . ?
C17 C16 C15 120.6(6) . . ?
C14 C13 C12 118.8(6) . . ?
N7 C23 C24 111.1(5) . . ?
N6 C26 C27 115.7(6) . . ?
C1 C2 C3 120.3(6) . . ?
C25 C24 C23 112.9(5) . . ?
C4 C5 C6 121.3(6) . . ?
O5 C18 C15 114.6(7) . . ?
O6 C18 O5 122.5(8) . . ?
O6 C18 C15 122.9(9) . . ?
C5 C4 C3 119.8(6) . . ?
C5 C4 C7 119.7(7) . . ?
C3 C4 C7 120.5(7) . . ?
C5 C6 C1 117.5(6) . . ?
N5 C29 C28 117.2(6) . . ?
C28 C27 C26 114.6(6) . . ?
C15 C14 C13 120.9(6) . . ?
N6 C25 C24 113.6(5) . . ?
C2 C3 C4 118.6(7) . . ?
N5 C30 C31 113.4(5) . . ?
O3 C7 C4 114.3(7) . . ?
O4 C7 O3 122.3(8) . . ?
O4 C7 C4 123.4(9) . . ?
C27 C28 C29 114.9(6) . . ?
N4 C32 C31 111.9(6) . . ?
C30 C31 C32 111.9(6) . . ?
C20 C21 C22 109.1(9) . . ?
C10 C9 C8 113.4(9) . . ?
O3 C8 C9 108.6(7) . . ?
O5 C19 C20 107.4(8) . . ?
C19 C20 C21 114.5(9) . . ?
C9 C10 C11 115.4(10) . . ?
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 1.582(4) . ?
P1 O2 1.606(4) . ?
P1 N3 1.577(4) . ?
P1 N1 1.575(5) . ?
P3 N3 1.607(5) . ?
P3 N7 1.633(6) . ?
P3 N2 1.583(5) . ?
P3 N6 1.668(4) . ?
P2 N2 1.589(5) . ?
P2 N1 1.605(5) . ?
P2 N4 1.651(5) . ?
P2 N5 1.668(5) . ?
O1 C1 1.404(7) . ?
O2 C12 1.381(7) . ?
N7 C23 1.475(7) . ?
O5 C18 1.315(9) . ?
O5 C19 1.444(10) . ?
N4 C32 1.461(8) . ?
N6 C26 1.446(8) . ?
N6 C25 1.488(7) . ?
N5 C29 1.450(8) . ?
N5 C30 1.463(8) . ?
O3 C7 1.306(9) . ?
O3 C8 1.446(9) . ?
C12 C17 1.369(8) . ?
C12 C13 1.381(8) . ?
O6 C18 1.219(8) . ?
C1 C2 1.343(8) . ?
C1 C6 1.391(8) . ?
C17 C16 1.383(8) . ?
C15 C16 1.388(8) . ?
C15 C18 1.465(10) . ?
C15 C14 1.370(9) . ?
C13 C14 1.377(9) . ?
C23 C24 1.511(9) . ?
C26 C27 1.545(9) . ?
C2 C3 1.389(9) . ?
C24 C25 1.491(9) . ?
C5 C4 1.377(9) . ?
C5 C6 1.381(9) . ?
C4 C3 1.403(9) . ?
C4 C7 1.465(10) . ?
C29 C28 1.533(8) . ?
C27 C28 1.501(9) . ?
O4 C7 1.187(9) . ?
C30 C31 1.503(10) . ?
C32 C31 1.521(11) . ?
C21 C22 1.508(10) . ?
C21 C20 1.500(12) . ?
C9 C8 1.483(12) . ?
C9 C10 1.480(11) . ?
C19 C20 1.482(10) . ?
C10 C11 1.492(11) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168349973
