#------------------------------------------------------------------------------
#$Date: 2025-08-22 16:55:42 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301864 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211294.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_7211294
loop_
_publ_author_name
'Edkins, Robert M.'
'Probert, Michael R.'
'Fucke, Katharina'
'Robertson, Craig M.'
'Howard, Judith A. K.'
'Beeby, Andrew'
_publ_section_title
;
 The formation of peroxide degradation products of photochromic
 triphenylimidazolyl radical-dimers.
;
_journal_issue                   20
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              7848
_journal_page_last               7853
_journal_paper_doi               10.1039/c3cp50757b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C50 H46 N4 O2'
_chemical_formula_sum            'C50 H46 N4 O2'
_chemical_formula_weight         734.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-05-11
_audit_creation_method
;
Olex2 1.1-alpha
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1305(10)
_cell_length_b                   15.4759(6)
_cell_length_c                   16.6219(6)
_cell_measurement_reflns_used    9878
_cell_measurement_temperature    160
_cell_measurement_theta_max      62.97
_cell_measurement_theta_min      3.91
_cell_volume                     4137.9(3)
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       'Proteum2 (Bruker, 2010)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      160
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker Pt 135 CCD area detector'
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_collimation    'focused optics'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54188
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15378
_diffrn_reflns_theta_full        63.42
_diffrn_reflns_theta_max         63.42
_diffrn_reflns_theta_min         3.91
_diffrn_source                   'Microstar rotating anode'
_diffrn_source_target            Cu
_diffrn_source_type              'rotating anode'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.7523
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.0842 before and 0.0628 after correction.
The Ratio of minimum to maximum transmission is 0.8970.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.180
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.235
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0498
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0716P)²+2.9964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1379
_reflns_number_gt                3005
_reflns_number_total             3209
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp50757b.txt
_cod_data_source_block           mono_sad
_cod_database_code               7211294
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y, -z'
3 'x+1/2, y+1/2, z+1/2'
4 '-x+1, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, -y, z'
7 '-x+1/2, -y+1/2, -z+1/2'
8 '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
O1 O 0.46204(6) 0.52282(7) 0.51168(6) 0.0426(3) Uani 1 1 d . . .
N3 N 0.53797(8) 0.55915(8) 0.63477(7) 0.0413(3) Uani 1 1 d . A .
N1 N 0.62705(9) 0.64603(9) 0.56646(8) 0.0466(4) Uani 1 1 d . A .
C4 C 0.49272(10) 0.59151(10) 0.56124(9) 0.0411(4) Uani 1 1 d . . .
C12 C 0.4101(6) 0.6341(7) 0.5809(5) 0.0425(6) Uani 0.267(11) 1 d PG A 1
C13 C 0.3358(7) 0.5891(6) 0.5838(8) 0.0643(12) Uani 0.267(11) 1 d PG A 1
H13 H 0.3338 0.5290 0.5722 0.077 Uiso 0.267(11) 1 calc PR A 1
C14 C 0.2645(6) 0.6321(8) 0.6036(9) 0.0859(16) Uani 0.267(11) 1 d PG A 1
H14 H 0.2137 0.6013 0.6056 0.103 Uiso 0.267(11) 1 calc PR A 1
C15 C 0.2674(7) 0.7200(8) 0.6206(7) 0.0816(11) Uani 0.267(11) 1 d PG A 1
H15 H 0.2186 0.7494 0.6341 0.098 Uiso 0.267(11) 1 calc PR A 1
C16 C 0.3417(9) 0.7650(6) 0.6177(7) 0.0668(10) Uani 0.267(11) 1 d PG A 1
H16 H 0.3437 0.8251 0.6293 0.080 Uiso 0.267(11) 1 calc PR A 1
C17 C 0.4131(7) 0.7221(8) 0.5978(6) 0.0494(8) Uani 0.267(11) 1 d PG A 1
H17 H 0.4639 0.7528 0.5958 0.059 Uiso 0.267(11) 1 calc PR A 1
C8 C 0.61090(10) 0.59122(10) 0.63377(9) 0.0416(4) Uani 1 1 d . . .
C9 C 0.67866(10) 0.57474(10) 0.69548(9) 0.0427(4) Uani 1 1 d . A .
C18 C 0.54742(11) 0.68851(10) 0.44296(10) 0.0472(4) Uani 1 1 d . . .
C11 C 0.73369(11) 0.50015(12) 0.81404(11) 0.0513(4) Uani 1 1 d . A .
H11 H 0.7256 0.4595 0.8556 0.062 Uiso 1 1 calc R . .
C1 C 0.80972(10) 0.54163(11) 0.81312(10) 0.0457(4) Uani 1 1 d . A .
C24 C 0.88095(11) 0.52455(12) 0.87702(11) 0.0520(4) Uani 1 1 d . . .
C2 C 0.66931(11) 0.51592(11) 0.75655(11) 0.0494(4) Uani 1 1 d . . .
H2 H 0.6181 0.4860 0.7590 0.059 Uiso 1 1 calc R A .
C3 C 0.55892(10) 0.64453(10) 0.52118(9) 0.0426(4) Uani 1 1 d . A .
C5 C 0.81759(12) 0.60056(15) 0.75167(13) 0.0678(6) Uani 1 1 d . . .
H5 H 0.8687 0.6307 0.7492 0.081 Uiso 1 1 calc R B .
C6 C 0.75395(12) 0.61707(14) 0.69397(12) 0.0639(5) Uani 1 1 d . A .
H6 H 0.7618 0.6580 0.6526 0.077 Uiso 1 1 calc R . .
C19 C 0.47679(13) 0.67529(12) 0.39124(11) 0.0562(5) Uani 1 1 d . A .
H19 H 0.4350 0.6362 0.4056 0.067 Uiso 1 1 calc R . .
C20 C 0.46764(15) 0.71946(14) 0.31859(11) 0.0663(6) Uani 1 1 d . . .
H20 H 0.4196 0.7103 0.2830 0.080 Uiso 1 1 calc R A .
C23 C 0.60873(13) 0.74483(12) 0.42022(11) 0.0586(5) Uani 1 1 d . A .
H23 H 0.6580 0.7530 0.4544 0.070 Uiso 1 1 calc R . .
C21 C 0.52772(17) 0.77629(15) 0.29780(13) 0.0749(7) Uani 1 1 d . A .
H21 H 0.5206 0.8072 0.2484 0.090 Uiso 1 1 calc R . .
C22 C 0.59800(16) 0.78858(14) 0.34822(13) 0.0746(6) Uani 1 1 d . . .
H22 H 0.6396 0.8277 0.3333 0.089 Uiso 1 1 calc R A .
C26 C 0.96602(17) 0.5291(2) 0.84162(19) 0.0770(8) Uani 0.741(2) 1 d P B 1
H26A H 0.9664 0.4904 0.7950 0.115 Uiso 0.741(2) 1 calc PR B 1
H26B H 1.0094 0.5114 0.8827 0.115 Uiso 0.741(2) 1 calc PR B 1
H26C H 0.9765 0.5885 0.8246 0.115 Uiso 0.741(2) 1 calc PR B 1
C25 C 0.8787(2) 0.5938(2) 0.94218(19) 0.0805(9) Uani 0.741(2) 1 d P B 1
H25A H 0.8828 0.6511 0.9176 0.121 Uiso 0.741(2) 1 calc PR B 1
H25B H 0.9254 0.5853 0.9825 0.121 Uiso 0.741(2) 1 calc PR B 1
H25C H 0.8263 0.5896 0.9683 0.121 Uiso 0.741(2) 1 calc PR B 1
C27 C 0.8751(2) 0.4351(2) 0.9166(2) 0.0866(10) Uani 0.741(2) 1 d P B 1
H27A H 0.8245 0.4320 0.9456 0.130 Uiso 0.741(2) 1 calc PR B 1
H27B H 0.9238 0.4260 0.9545 0.130 Uiso 0.741(2) 1 calc PR B 1
H27C H 0.8734 0.3903 0.8748 0.130 Uiso 0.741(2) 1 calc PR B 1
C23A C 0.9442(5) 0.5978(7) 0.8802(6) 0.0770(8) Uani 0.259(2) 1 d P B 2
H23A H 0.9657 0.6050 0.8270 0.115 Uiso 0.259(2) 1 calc PR B 2
H23B H 0.9902 0.5841 0.9200 0.115 Uiso 0.259(2) 1 calc PR B 2
H23C H 0.9175 0.6515 0.8957 0.115 Uiso 0.259(2) 1 calc PR B 2
C25A C 0.8470(6) 0.5201(7) 0.9584(5) 0.0805(9) Uani 0.259(2) 1 d P B 2
H25D H 0.8129 0.5714 0.9665 0.121 Uiso 0.259(2) 1 calc PR B 2
H25E H 0.8930 0.5180 1.0003 0.121 Uiso 0.259(2) 1 calc PR B 2
H25F H 0.8127 0.4681 0.9617 0.121 Uiso 0.259(2) 1 calc PR B 2
C24A C 0.9203(6) 0.4435(6) 0.8500(7) 0.0866(10) Uani 0.259(2) 1 d P B 2
H24A H 0.8801 0.3961 0.8499 0.130 Uiso 0.259(2) 1 calc PR B 2
H24B H 0.9687 0.4296 0.8868 0.130 Uiso 0.259(2) 1 calc PR B 2
H24C H 0.9381 0.4515 0.7953 0.130 Uiso 0.259(2) 1 calc PR B 2
C12A C 0.4185(2) 0.6438(2) 0.58256(15) 0.0425(6) Uani 0.733(11) 1 d PG A 2
C13A C 0.3539(3) 0.5990(2) 0.6145(3) 0.0643(12) Uani 0.733(11) 1 d PG A 2
H13A H 0.3573 0.5381 0.6210 0.077 Uiso 0.733(11) 1 calc PR A 2
C14A C 0.2843(3) 0.6433(3) 0.6370(4) 0.0859(16) Uani 0.733(11) 1 d PG A 2
H14A H 0.2402 0.6127 0.6588 0.103 Uiso 0.733(11) 1 calc PR A 2
C15A C 0.2794(3) 0.7325(3) 0.6275(2) 0.0816(11) Uani 0.733(11) 1 d PG A 2
H15A H 0.2318 0.7628 0.6428 0.098 Uiso 0.733(11) 1 calc PR A 2
C16A C 0.3440(3) 0.7773(2) 0.5955(3) 0.0668(10) Uani 0.733(11) 1 d PG A 2
H16A H 0.3406 0.8382 0.5890 0.080 Uiso 0.733(11) 1 calc PR A 2
C17A C 0.4136(2) 0.7329(2) 0.5731(3) 0.0494(8) Uani 0.733(11) 1 d PG A 2
H17A H 0.4578 0.7635 0.5512 0.059 Uiso 0.733(11) 1 calc PR 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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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_3
C4 O1 O1 104.45(12) 5_666
C8 N3 C4 104.98(13) .
C3 N1 C8 104.34(13) .
O1 C4 N3 111.15(12) .
O1 C4 C12 100.0(4) .
O1 C4 C3 111.96(12) .
O1 C4 C12A 106.94(18) .
N3 C4 C12 110.7(3) .
N3 C4 C3 103.00(12) .
N3 C4 C12A 110.01(15) .
C3 C4 C12 120.2(4) .
C12A C4 C12 7.5(5) .
C12A C4 C3 113.84(18) .
C13 C12 C4 123.6(7) .
C13 C12 C17 120.0 .
C17 C12 C4 116.4(7) .
C12 C13 H13 120.0 .
C14 C13 C12 120.0 .
C14 C13 H13 120.0 .
C13 C14 H14 120.0 .
C13 C14 C15 120.0 .
C15 C14 H14 120.0 .
C14 C15 H15 120.0 .
C14 C15 C16 120.0 .
C16 C15 H15 120.0 .
C15 C16 H16 120.0 .
C17 C16 C15 120.0 .
C17 C16 H16 120.0 .
C12 C17 H17 120.0 .
C16 C17 C12 120.0 .
C16 C17 H17 120.0 .
N3 C8 N1 117.24(14) .
N3 C8 C9 124.26(15) .
N1 C8 C9 118.49(14) .
C2 C9 C8 120.88(15) .
C2 C9 C6 118.06(16) .
C6 C9 C8 121.05(15) .
C19 C18 C3 121.57(16) .
C19 C18 C23 119.37(16) .
C23 C18 C3 119.06(16) .
C1 C11 H11 118.9 .
C2 C11 H11 118.9 .
C2 C11 C1 122.12(16) .
C11 C1 C24 122.18(16) .
C5 C1 C11 116.35(16) .
C5 C1 C24 121.46(16) .
C1 C24 C26 111.89(17) .
C1 C24 C27 112.70(17) .
C26 C24 C27 106.9(2) .
C25 C24 C1 108.37(17) .
C25 C24 C26 108.0(2) .
C25 C24 C27 108.9(2) .
C23A C24 C1 111.3(4) .
C23A C24 C26 50.4(4) .
C23A C24 C25 60.3(4) .
C23A C24 C27 135.8(4) .
C25A C24 C1 109.2(4) .
C25A C24 C26 138.2(4) .
C25A C24 C25 50.4(4) .
C25A C24 C27 62.3(4) .
C25A C24 C23A 107.0(5) .
C24A C24 C1 104.5(4) .
C24A C24 C26 60.7(4) .
C24A C24 C25 147.0(4) .
C24A C24 C27 54.0(4) .
C24A C24 C23A 109.7(5) .
C24A C24 C25A 115.3(6) .
C9 C2 H2 119.7 .
C11 C2 C9 120.55(16) .
C11 C2 H2 119.7 .
N1 C3 C4 110.32(13) .
N1 C3 C18 123.84(15) .
C18 C3 C4 125.84(14) .
C1 C5 H5 118.9 .
C6 C5 C1 122.20(17) .
C6 C5 H5 118.9 .
C9 C6 H6 119.6 .
C5 C6 C9 120.70(18) .
C5 C6 H6 119.6 .
C18 C19 H19 120.2 .
C20 C19 C18 119.70(19) .
C20 C19 H19 120.2 .
C19 C20 H20 119.9 .
C21 C20 C19 120.3(2) .
C21 C20 H20 119.9 .
C18 C23 H23 120.0 .
C22 C23 C18 119.9(2) .
C22 C23 H23 120.0 .
C20 C21 H21 119.9 .
C20 C21 C22 120.13(19) .
C22 C21 H21 119.9 .
C23 C22 H22 119.7 .
C21 C22 C23 120.6(2) .
C21 C22 H22 119.7 .
C24 C26 H26A 109.5 .
C24 C26 H26B 109.5 .
C24 C26 H26C 109.5 .
C24 C25 H25A 109.5 .
C24 C25 H25B 109.5 .
C24 C25 H25C 109.5 .
C24 C27 H27A 109.5 .
C24 C27 H27B 109.5 .
C24 C27 H27C 109.5 .
C24 C23A H23A 109.5 .
C24 C23A H23B 109.5 .
C24 C23A H23C 109.5 .
H23A C23A H23B 109.5 .
H23A C23A H23C 109.5 .
H23B C23A H23C 109.5 .
C24 C25A H25D 109.5 .
C24 C25A H25E 109.5 .
C24 C25A H25F 109.5 .
H25D C25A H25E 109.5 .
H25D C25A H25F 109.5 .
H25E C25A H25F 109.5 .
C24 C24A H24A 109.5 .
C24 C24A H24B 109.5 .
C24 C24A H24C 109.5 .
H24A C24A H24B 109.5 .
H24A C24A H24C 109.5 .
H24B C24A H24C 109.5 .
C13A C12A C4 116.9(2) .
C13A C12A C17A 120.0 .
C17A C12A C4 123.1(2) .
C12A C13A H13A 120.0 .
C14A C13A C12A 120.0 .
C14A C13A H13A 120.0 .
C13A C14A H14A 120.0 .
C13A C14A C15A 120.0 .
C15A C14A H14A 120.0 .
C14A C15A H15A 120.0 .
C14A C15A C16A 120.0 .
C16A C15A H15A 120.0 .
C15A C16A H16A 120.0 .
C17A C16A C15A 120.0 .
C17A C16A H16A 120.0 .
C12A C17A H17A 120.0 .
C16A C17A C12A 120.0 .
C16A C17A H17A 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 O1 1.490(2) 5_666
O1 C4 1.4118(19) .
N3 C4 1.4645(19) .
N3 C8 1.278(2) .
N1 C8 1.443(2) .
N1 C3 1.285(2) .
C4 C12 1.543(9) .
C4 C3 1.537(2) .
C4 C12A 1.508(3) .
C12 C13 1.3900 .
C12 C17 1.3900 .
C13 H13 0.9500 .
C13 C14 1.3900 .
C14 H14 0.9500 .
C14 C15 1.3900 .
C15 H15 0.9500 .
C15 C16 1.3900 .
C16 H16 0.9500 .
C16 C17 1.3900 .
C17 H17 0.9500 .
C8 C9 1.465(2) .
C9 C2 1.380(2) .
C9 C6 1.382(2) .
C18 C3 1.467(2) .
C18 C19 1.390(3) .
C18 C23 1.392(3) .
C11 H11 0.9500 .
C11 C1 1.385(2) .
C11 C2 1.380(2) .
C1 C24 1.529(2) .
C1 C5 1.382(3) .
C24 C26 1.534(3) .
C24 C25 1.527(4) .
C24 C27 1.539(4) .
C24 C23A 1.524(10) .
C24 C25A 1.499(10) .
C24 C24A 1.491(11) .
C2 H2 0.9500 .
C5 H5 0.9500 .
C5 C6 1.376(3) .
C6 H6 0.9500 .
C19 H19 0.9500 .
C19 C20 1.386(3) .
C20 H20 0.9500 .
C20 C21 1.372(3) .
C23 H23 0.9500 .
C23 C22 1.375(3) .
C21 H21 0.9500 .
C21 C22 1.372(3) .
C22 H22 0.9500 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C25A H25D 0.9800 .
C25A H25E 0.9800 .
C25A H25F 0.9800 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C12A C13A 1.3900 .
C12A C17A 1.3900 .
C13A H13A 0.9500 .
C13A C14A 1.3900 .
C14A H14A 0.9500 .
C14A C15A 1.3900 .
C15A H15A 0.9500 .
C15A C16A 1.3900 .
C16A H16A 0.9500 .
C16A C17A 1.3900 .
C17A H17A 0.9500 .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139197292
