#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/76/4517661.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_4517661
loop_
_publ_author_name
'Hua, Guoxiong'
'Cordes, David B.'
'Slawin, Alexandra M. Z.'
'Woollins, J. Derek'
_publ_section_title
;
 Novel Five- and Six-Membered Rings of Phosphorus-Selenium Heterocycles
 from Selenation of Amido-Schiff Bases.
;
_journal_issue                   20
_journal_name_full               'ACS omega'
_journal_page_first              11737
_journal_page_last               11744
_journal_paper_doi               10.1021/acsomega.0c01064
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         'C24 H25 N2 P Se2'
_chemical_formula_sum            'C24 H25 N2 P Se2'
_chemical_formula_weight         530.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-10-09
_audit_creation_method           'by CrystalStructure 4.3'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.719(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   14.790(2)
_cell_length_b                   8.9919(10)
_cell_length_c                   18.129(3)
_cell_measurement_reflns_used    5459
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.20
_cell_volume                     2283.4(6)
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b45'
_computing_data_collection       'CrystalClear-SM Expert 2.1 b45 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b45'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 5.814
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27017
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.379
_diffrn_reflns_theta_min         2.151
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.322
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1064.00
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4161
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0287P)²+0.8909P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0527
_refine_ls_wR_factor_ref         0.0562
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3513
_reflns_number_total             4161
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ao0c01064_si_001.cif
_cod_data_source_block           11
_cod_depositor_comments
'Adding full bibliography for 4517654--4517661.cif.'
_cod_database_code               4517661
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+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
Se1 Se 0.78927(2) 0.38403(3) 0.75460(2) 0.04130(8) Uani 1 1 d . . . . .
Se2 Se 0.55626(2) 0.19339(2) 0.71052(2) 0.03778(7) Uani 1 1 d . . . . .
P1 P 0.66559(4) 0.30709(6) 0.66867(3) 0.03259(13) Uani 1 1 d . . . . .
N19 N 0.63762(14) 0.5900(2) 0.60390(11) 0.0387(4) Uani 1 1 d D . . . .
H19 H 0.6738(14) 0.635(2) 0.6480(11) 0.036(6) Uiso 1 1 d D . . . .
N20 N 0.68975(14) 0.5593(2) 0.55378(10) 0.0386(4) Uani 1 1 d . . . . .
C3 C 0.46583(15) 0.3660(2) 0.67445(12) 0.0361(5) Uani 1 1 d . . . . .
H3 H 0.421490 0.341841 0.621302 0.043 Uiso 1 1 calc R U . . .
C4 C 0.52284(15) 0.5036(2) 0.66769(12) 0.0357(5) Uani 1 1 d . . . . .
H4 H 0.565249 0.531533 0.720954 0.043 Uiso 1 1 calc R U . . .
C5 C 0.58588(15) 0.4635(2) 0.61755(12) 0.0350(5) Uani 1 1 d . . . . .
H5 H 0.543614 0.426046 0.566097 0.042 Uiso 1 1 calc R U . . .
C6 C 0.68846(16) 0.1864(2) 0.59649(12) 0.0345(5) Uani 1 1 d . . . . .
C7 C 0.61476(19) 0.1259(3) 0.53689(15) 0.0517(6) Uani 1 1 d . . . . .
H7 H 0.550518 0.149410 0.532147 0.062 Uiso 1 1 calc R U . . .
C8 C 0.6342(2) 0.0307(3) 0.48390(16) 0.0588(7) Uani 1 1 d . . . . .
H8 H 0.583200 -0.011442 0.443048 0.071 Uiso 1 1 calc R U . . .
C9 C 0.7266(2) -0.0030(3) 0.49009(15) 0.0531(7) Uani 1 1 d . . . . .
H9 H 0.739611 -0.070920 0.454635 0.064 Uiso 1 1 calc R U . . .
C10 C 0.7999(2) 0.0609(3) 0.54702(17) 0.0624(7) Uani 1 1 d . . . . .
H10 H 0.863929 0.040089 0.550012 0.075 Uiso 1 1 calc R U . . .
C11 C 0.78163(18) 0.1557(3) 0.60051(16) 0.0509(6) Uani 1 1 d . . . . .
H11 H 0.833115 0.199895 0.640117 0.061 Uiso 1 1 calc R U . . .
C12 C 0.40795(15) 0.3710(3) 0.72943(12) 0.0368(5) Uani 1 1 d . . . . .
C13 C 0.43382(18) 0.4549(3) 0.79723(14) 0.0483(6) Uani 1 1 d . . . . .
H13 H 0.490035 0.513906 0.810254 0.058 Uiso 1 1 calc R U . . .
C14 C 0.3787(2) 0.4536(3) 0.84604(15) 0.0568(7) Uani 1 1 d . . . . .
H14 H 0.397430 0.511839 0.892217 0.068 Uiso 1 1 calc R U . . .
C15 C 0.2969(2) 0.3688(3) 0.82844(16) 0.0561(7) Uani 1 1 d . . . . .
H15 H 0.258963 0.368782 0.861979 0.067 Uiso 1 1 calc R U . . .
C16 C 0.2710(2) 0.2849(4) 0.76222(17) 0.0598(7) Uani 1 1 d . . . . .
H16 H 0.215216 0.224936 0.749916 0.072 Uiso 1 1 calc R U . . .
C17 C 0.32572(18) 0.2866(3) 0.71278(15) 0.0506(6) Uani 1 1 d . . . . .
H17 H 0.306308 0.228511 0.666564 0.061 Uiso 1 1 calc R U . . .
C18 C 0.45767(17) 0.6347(3) 0.63345(14) 0.0458(6) Uani 1 1 d . . . . .
H18A H 0.417944 0.610894 0.580154 0.055 Uiso 1 1 calc R U . . .
H18B H 0.496487 0.722747 0.632837 0.055 Uiso 1 1 calc R U . . .
H18C H 0.416642 0.654869 0.665345 0.055 Uiso 1 1 calc R U . . .
C21 C 0.76686(17) 0.6329(3) 0.56499(13) 0.0412(5) Uani 1 1 d . . . . .
H21 H 0.787086 0.698511 0.608275 0.049 Uiso 1 1 calc R U . . .
C22 C 0.82521(16) 0.6199(3) 0.51356(14) 0.0417(5) Uani 1 1 d . . . . .
C23 C 0.80359(18) 0.5212(3) 0.45189(15) 0.0499(6) Uani 1 1 d . . . . .
H23 H 0.751006 0.455358 0.443344 0.060 Uiso 1 1 calc R U . . .
C24 C 0.85803(19) 0.5179(3) 0.40256(16) 0.0576(7) Uani 1 1 d . . . . .
H24 H 0.841767 0.449433 0.360397 0.069 Uiso 1 1 calc R U . . .
C25 C 0.93525(19) 0.6108(3) 0.41271(17) 0.0541(7) Uani 1 1 d . . . . .
C26 C 0.95939(19) 0.7035(3) 0.47629(18) 0.0585(7) Uani 1 1 d . . . . .
H26 H 1.014054 0.765384 0.486175 0.070 Uiso 1 1 calc R U . . .
C27 C 0.90586(19) 0.7085(3) 0.52609(16) 0.0534(7) Uani 1 1 d . . . . .
H27 H 0.924376 0.773590 0.569671 0.064 Uiso 1 1 calc R U . . .
C28 C 0.9916(2) 0.6083(4) 0.3562(2) 0.0743(9) Uani 1 1 d . . . . .
H28A H 1.059650 0.621378 0.384873 0.089 Uiso 1 1 calc R U . . .
H28B H 0.969852 0.689153 0.318371 0.089 Uiso 1 1 calc R U . . .
H28C H 0.981887 0.512767 0.328734 0.089 Uiso 1 1 calc R U . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Se Se -0.0929 2.2259
;
International Tables for Crystallography
(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
C3 Se2 P1 90.84(6) . . ?
C6 P1 C5 108.96(10) . . ?
C6 P1 Se1 114.34(8) . . ?
C5 P1 Se1 112.23(7) . . ?
C6 P1 Se2 107.06(7) . . ?
C5 P1 Se2 95.84(7) . . ?
Se1 P1 Se2 116.73(3) . . ?
N20 N19 C5 113.04(17) . . ?
N20 N19 H19 111.8(14) . . ?
C5 N19 H19 113.5(15) . . ?
C21 N20 N19 116.45(19) . . ?
C12 C3 C4 118.32(19) . . ?
C12 C3 Se2 105.48(14) . . ?
C4 C3 Se2 108.94(14) . . ?
C12 C3 H3 107.9 . . ?
C4 C3 H3 107.9 . . ?
Se2 C3 H3 107.9 . . ?
C18 C4 C3 111.54(18) . . ?
C18 C4 C5 111.40(18) . . ?
C3 C4 C5 108.21(17) . . ?
C18 C4 H4 108.5 . . ?
C3 C4 H4 108.5 . . ?
C5 C4 H4 108.5 . . ?
N19 C5 C4 111.90(18) . . ?
N19 C5 P1 113.18(15) . . ?
C4 C5 P1 106.71(14) . . ?
N19 C5 H5 108.3 . . ?
C4 C5 H5 108.3 . . ?
P1 C5 H5 108.3 . . ?
C7 C6 C11 119.1(2) . . ?
C7 C6 P1 121.26(18) . . ?
C11 C6 P1 119.64(18) . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.3(3) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C6 120.1(2) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
C17 C12 C13 117.7(2) . . ?
C17 C12 C3 119.0(2) . . ?
C13 C12 C3 123.2(2) . . ?
C14 C13 C12 120.7(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.7(2) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C16 C15 C14 119.1(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C12 C17 C16 121.3(2) . . ?
C12 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N20 C21 C22 122.4(2) . . ?
N20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C23 C22 C27 117.6(2) . . ?
C23 C22 C21 122.4(2) . . ?
C27 C22 C21 120.0(2) . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 122.0(3) . . ?
C25 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C26 C25 C24 117.4(2) . . ?
C26 C25 C28 121.7(3) . . ?
C24 C25 C28 120.8(3) . . ?
C25 C26 C27 121.3(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 121.1(3) . . ?
C26 C27 H27 119.5 . . ?
C22 C27 H27 119.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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
Se1 P1 2.1030(6) . ?
Se2 C3 2.016(2) . ?
Se2 P1 2.2412(6) . ?
P1 C6 1.813(2) . ?
P1 C5 1.877(2) . ?
N19 N20 1.395(3) . ?
N19 C5 1.437(3) . ?
N19 H19 0.902(16) . ?
N20 C21 1.277(3) . ?
C3 C12 1.509(3) . ?
C3 C4 1.524(3) . ?
C3 H3 1.0000 . ?
C4 C18 1.523(3) . ?
C4 C5 1.539(3) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.377(3) . ?
C6 C11 1.384(3) . ?
C7 C8 1.384(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.360(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.381(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.383(3) . ?
C12 C13 1.387(3) . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.365(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 C22 1.464(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(3) . ?
C22 C27 1.391(3) . ?
C23 C24 1.383(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.374(4) . ?
C25 C28 1.515(4) . ?
C26 C27 1.379(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N19 H19 Se1 0.902(16) 2.796(18) 3.5996(19) 149.1(18) 2_656 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N19 N20 C21 -149.06(19) . . . . ?
C12 C3 C4 C18 -64.9(3) . . . . ?
Se2 C3 C4 C18 174.73(15) . . . . ?
C12 C3 C4 C5 172.23(18) . . . . ?
Se2 C3 C4 C5 51.86(19) . . . . ?
N20 N19 C5 C4 -175.47(16) . . . . ?
N20 N19 C5 P1 63.9(2) . . . . ?
C18 C4 C5 N19 53.2(2) . . . . ?
C3 C4 C5 N19 176.19(17) . . . . ?
C18 C4 C5 P1 177.54(16) . . . . ?
C3 C4 C5 P1 -59.50(19) . . . . ?
C6 P1 C5 N19 -89.25(17) . . . . ?
Se1 P1 C5 N19 38.42(17) . . . . ?
Se2 P1 C5 N19 160.44(14) . . . . ?
C6 P1 C5 C4 147.22(14) . . . . ?
Se1 P1 C5 C4 -85.10(14) . . . . ?
Se2 P1 C5 C4 36.92(14) . . . . ?
C5 P1 C6 C7 -54.2(2) . . . . ?
Se1 P1 C6 C7 179.34(18) . . . . ?
Se2 P1 C6 C7 48.4(2) . . . . ?
C5 P1 C6 C11 125.0(2) . . . . ?
Se1 P1 C6 C11 -1.5(2) . . . . ?
Se2 P1 C6 C11 -132.39(18) . . . . ?
C11 C6 C7 C8 2.7(4) . . . . ?
P1 C6 C7 C8 -178.1(2) . . . . ?
C6 C7 C8 C9 -0.4(4) . . . . ?
C7 C8 C9 C10 -2.1(4) . . . . ?
C8 C9 C10 C11 2.3(4) . . . . ?
C9 C10 C11 C6 0.0(4) . . . . ?
C7 C6 C11 C10 -2.5(4) . . . . ?
P1 C6 C11 C10 178.3(2) . . . . ?
C4 C3 C12 C17 150.3(2) . . . . ?
Se2 C3 C12 C17 -87.5(2) . . . . ?
C4 C3 C12 C13 -30.8(3) . . . . ?
Se2 C3 C12 C13 91.4(2) . . . . ?
C17 C12 C13 C14 -0.1(4) . . . . ?
C3 C12 C13 C14 -179.1(2) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C13 C14 C15 C16 0.4(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C13 C12 C17 C16 -0.3(4) . . . . ?
C3 C12 C17 C16 178.7(2) . . . . ?
C15 C16 C17 C12 0.8(4) . . . . ?
N19 N20 C21 C22 -175.59(19) . . . . ?
N20 C21 C22 C23 -3.6(4) . . . . ?
N20 C21 C22 C27 176.6(2) . . . . ?
C27 C22 C23 C24 -3.3(4) . . . . ?
C21 C22 C23 C24 176.8(2) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 2.9(4) . . . . ?
C23 C24 C25 C28 -177.9(3) . . . . ?
C24 C25 C26 C27 -3.0(4) . . . . ?
C28 C25 C26 C27 177.9(3) . . . . ?
C25 C26 C27 C22 -0.1(4) . . . . ?
C23 C22 C27 C26 3.3(4) . . . . ?
C21 C22 C27 C26 -176.9(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346652
