#------------------------------------------------------------------------------
#$Date: 2025-08-19 16:18:28 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301805 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/67/2226779.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2226779
loop_
_publ_author_name
'Ahmad Tajidi, Nur Syamimi'
'Abdullah, Norbani'
'Arifin, Zainudin'
'Tan, Kong Wai'
'Ng, Seik Weng'
_publ_section_title
;
 Diaqua(1,4,8,11-tetraazacyclotetradecane-κ⁴N¹,N⁴,N⁸,N¹¹)copper(II)
 didecanoate dihydrate
;
_journal_coeditor_code           BT5286
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m888
_journal_paper_doi               10.1107/S1600536810025699
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu (C10 H24 N4) (H2 O)2] (C10 H19 O2)2, 2H2 O'
_chemical_formula_moiety         'C10 H28 Cu N4 O2 2+, 2(C10 H19 O2 -), 2(H2 O)'
_chemical_formula_sum            'C30 H70 Cu N4 O8'
_chemical_formula_weight         678.44
_chemical_name_systematic
;
Diaqua(1,4,8,11-tetraazacyclotetradecane-\
κ⁴N¹,N⁴,N⁸,N¹¹)copper(II)
didecanoate dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.0450(10)
_cell_angle_beta                 93.1580(10)
_cell_angle_gamma                98.4230(10)
_cell_formula_units_Z            1
_cell_length_a                   6.9820(6)
_cell_length_b                   8.8006(8)
_cell_length_c                   15.3291(13)
_cell_measurement_reflns_used    3079
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.4
_cell_volume                     925.93(14)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω 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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8967
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.8317
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             371
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.432
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0348P)²+0.1911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                3736
_reflns_number_total             4230
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5286.cif
_cod_data_source_block           I
_cod_database_code               2226779
_cod_database_fobs_code          2226779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 0.5000 0.5000 0.5000 0.01105(9) Uani d S 1 . .
O O1 0.9257(2) 0.05590(14) 0.38643(8) 0.0242(3) Uani d . 1 . .
O O2 0.93155(17) 0.28063(13) 0.33012(8) 0.0179(3) Uani d . 1 . .
O O1W 0.81745(18) 0.48550(14) 0.57137(9) 0.0204(3) Uani d D 1 . .
H H11 0.900(3) 0.555(2) 0.5970(13) 0.035(6) Uiso d D 1 . .
H H12 0.870(3) 0.4065(17) 0.5704(15) 0.037(7) Uiso d D 1 . .
O O2W 0.95494(18) 0.20230(14) 0.54959(9) 0.0185(3) Uani d D 1 . .
H H21 0.945(3) 0.160(2) 0.4983(8) 0.040(7) Uiso d D 1 . .
H H22 0.982(3) 0.1320(19) 0.5783(13) 0.029(6) Uiso d D 1 . .
N N1 0.55275(19) 0.35212(15) 0.39806(9) 0.0135(3) Uani d D 1 . .
H H1 0.6723(15) 0.342(2) 0.4045(12) 0.022(5) Uiso d D 1 . .
N N2 0.6209(2) 0.68731(15) 0.44674(9) 0.0130(3) Uani d D 1 . .
H H2 0.7437(14) 0.692(2) 0.4559(12) 0.017(5) Uiso d D 1 . .
C C1 0.5260(3) 0.4008(2) 0.30884(11) 0.0184(4) Uani d . 1 . .
H H1A 0.3879 0.4104 0.2963 0.022 Uiso calc R 1 . .
H H1B 0.5602 0.3211 0.2653 0.022 Uiso calc R 1 . .
C C2 0.6516(3) 0.5543(2) 0.29990(11) 0.0200(4) Uani d . 1 . .
H H2A 0.6509 0.5722 0.2370 0.024 Uiso calc R 1 . .
H H2B 0.7869 0.5480 0.3205 0.024 Uiso calc R 1 . .
C C3 0.5859(3) 0.6912(2) 0.35105(11) 0.0186(4) Uani d . 1 . .
H H3A 0.6570 0.7881 0.3332 0.022 Uiso calc R 1 . .
H H3B 0.4457 0.6902 0.3367 0.022 Uiso calc R 1 . .
C C4 0.5625(2) 0.82300(18) 0.49625(12) 0.0179(4) Uani d . 1 . .
H H4A 0.4297 0.8361 0.4754 0.021 Uiso calc R 1 . .
H H4B 0.6522 0.9174 0.4871 0.021 Uiso calc R 1 . .
C C5 0.5685(2) 0.79793(18) 0.59202(12) 0.0181(4) Uani d . 1 . .
H H5A 0.7039 0.7967 0.6145 0.022 Uiso calc R 1 . .
H H5B 0.5178 0.8826 0.6259 0.022 Uiso calc R 1 . .
C C6 0.9049(2) 0.13621(18) 0.32350(11) 0.0137(3) Uani d . 1 . .
C C7 0.8332(3) 0.04950(19) 0.23452(11) 0.0172(4) Uani d . 1 . .
H H7A 0.6895 0.0311 0.2309 0.021 Uiso calc R 1 . .
H H7B 0.8776 -0.0525 0.2313 0.021 Uiso calc R 1 . .
C C8 0.8998(2) 0.1307(2) 0.15509(11) 0.0177(4) Uani d . 1 . .
H H8A 0.8265 0.0760 0.1015 0.021 Uiso calc R 1 . .
H H8B 0.8690 0.2372 0.1613 0.021 Uiso calc R 1 . .
C C9 1.1168(2) 0.1371(2) 0.14399(12) 0.0194(4) Uani d . 1 . .
H H9A 1.1902 0.2006 0.1949 0.023 Uiso calc R 1 . .
H H9B 1.1499 0.0314 0.1437 0.023 Uiso calc R 1 . .
C C10 1.1795(2) 0.2040(2) 0.06012(11) 0.0189(4) Uani d . 1 . .
H H10A 1.1426 0.3084 0.0598 0.023 Uiso calc R 1 . .
H H10B 1.1078 0.1389 0.0093 0.023 Uiso calc R 1 . .
C C11 1.3965(3) 0.2155(2) 0.04841(12) 0.0204(4) Uani d . 1 . .
H H11A 1.4684 0.2866 0.0968 0.024 Uiso calc R 1 . .
H H11B 1.4356 0.1125 0.0525 0.024 Uiso calc R 1 . .
C C12 1.4536(2) 0.2727(2) -0.03877(11) 0.0188(4) Uani d . 1 . .
H H12A 1.4084 0.3732 -0.0439 0.023 Uiso calc R 1 . .
H H12B 1.3857 0.1989 -0.0870 0.023 Uiso calc R 1 . .
C C13 1.6711(3) 0.2921(2) -0.05047(11) 0.0196(4) Uani d . 1 . .
H H13A 1.7394 0.3678 -0.0032 0.024 Uiso calc R 1 . .
H H13B 1.7174 0.1922 -0.0444 0.024 Uiso calc R 1 . .
C C14 1.7228(3) 0.3460(2) -0.13872(12) 0.0253(4) Uani d . 1 . .
H H14A 1.6723 0.4440 -0.1454 0.030 Uiso calc R 1 . .
H H14B 1.6570 0.2685 -0.1857 0.030 Uiso calc R 1 . .
C C15 1.9396(3) 0.3709(3) -0.15119(14) 0.0329(5) Uani d . 1 . .
H H15A 1.9617 0.4047 -0.2095 0.049 Uiso calc R 1 . .
H H15B 1.9908 0.2740 -0.1458 0.049 Uiso calc R 1 . .
H H15C 2.0058 0.4501 -0.1062 0.049 Uiso calc R 1 . .
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'
Cu Cu 0.3201 1.2651 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cu1 N2 . 2_666 180.0000(10) ?
N2 Cu1 N1 . . 93.73(6) ?
N2 Cu1 N1 2_666 . 86.27(6) ?
N2 Cu1 N1 . 2_666 86.27(6) ?
N2 Cu1 N1 2_666 2_666 93.73(6) ?
N1 Cu1 N1 . 2_666 180.00(5) ?
N2 Cu1 O1W . . 88.48(5) ?
N2 Cu1 O1W 2_666 . 91.52(5) ?
N1 Cu1 O1W . . 90.25(5) ?
N1 Cu1 O1W 2_666 . 89.75(5) ?
Cu1 O1W H11 . . 130.2(16) ?
Cu1 O1W H12 . . 124.9(16) ?
H11 O1W H12 . . 105(2) ?
H21 O2W H22 . . 102(2) ?
C1 N1 C5 . 2_666 112.07(13) ?
C1 N1 Cu1 . . 117.07(10) ?
C5 N1 Cu1 2_666 . 106.17(10) ?
C1 N1 H1 . . 105.4(13) ?
C5 N1 H1 2_666 . 108.8(13) ?
Cu1 N1 H1 . . 107.0(13) ?
C3 N2 C4 . . 111.44(13) ?
C3 N2 Cu1 . . 117.71(10) ?
C4 N2 Cu1 . . 107.26(10) ?
C3 N2 H2 . . 105.7(13) ?
C4 N2 H2 . . 107.8(13) ?
Cu1 N2 H2 . . 106.5(13) ?
N1 C1 C2 . . 111.30(14) ?
N1 C1 H1A . . 109.4 ?
C2 C1 H1A . . 109.4 ?
N1 C1 H1B . . 109.4 ?
C2 C1 H1B . . 109.4 ?
H1A C1 H1B . . 108.0 ?
C1 C2 C3 . . 113.84(14) ?
C1 C2 H2A . . 108.8 ?
C3 C2 H2A . . 108.8 ?
C1 C2 H2B . . 108.8 ?
C3 C2 H2B . . 108.8 ?
H2A C2 H2B . . 107.7 ?
N2 C3 C2 . . 111.53(13) ?
N2 C3 H3A . . 109.3 ?
C2 C3 H3A . . 109.3 ?
N2 C3 H3B . . 109.3 ?
C2 C3 H3B . . 109.3 ?
H3A C3 H3B . . 108.0 ?
N2 C4 C5 . . 108.50(13) ?
N2 C4 H4A . . 110.0 ?
C5 C4 H4A . . 110.0 ?
N2 C4 H4B . . 110.0 ?
C5 C4 H4B . . 110.0 ?
H4A C4 H4B . . 108.4 ?
N1 C5 C4 2_666 . 108.31(13) ?
N1 C5 H5A 2_666 . 110.0 ?
C4 C5 H5A . . 110.0 ?
N1 C5 H5B 2_666 . 110.0 ?
C4 C5 H5B . . 110.0 ?
H5A C5 H5B . . 108.4 ?
O2 C6 O1 . . 124.52(15) ?
O2 C6 C7 . . 118.55(15) ?
O1 C6 C7 . . 116.87(14) ?
C6 C7 C8 . . 115.27(13) ?
C6 C7 H7A . . 108.5 ?
C8 C7 H7A . . 108.5 ?
C6 C7 H7B . . 108.5 ?
C8 C7 H7B . . 108.5 ?
H7A C7 H7B . . 107.5 ?
C9 C8 C7 . . 113.07(15) ?
C9 C8 H8A . . 109.0 ?
C7 C8 H8A . . 109.0 ?
C9 C8 H8B . . 109.0 ?
C7 C8 H8B . . 109.0 ?
H8A C8 H8B . . 107.8 ?
C10 C9 C8 . . 113.02(15) ?
C10 C9 H9A . . 109.0 ?
C8 C9 H9A . . 109.0 ?
C10 C9 H9B . . 109.0 ?
C8 C9 H9B . . 109.0 ?
H9A C9 H9B . . 107.8 ?
C9 C10 C11 . . 114.15(15) ?
C9 C10 H10A . . 108.7 ?
C11 C10 H10A . . 108.7 ?
C9 C10 H10B . . 108.7 ?
C11 C10 H10B . . 108.7 ?
H10A C10 H10B . . 107.6 ?
C12 C11 C10 . . 113.15(15) ?
C12 C11 H11A . . 108.9 ?
C10 C11 H11A . . 108.9 ?
C12 C11 H11B . . 108.9 ?
C10 C11 H11B . . 108.9 ?
H11A C11 H11B . . 107.8 ?
C11 C12 C13 . . 114.24(15) ?
C11 C12 H12A . . 108.7 ?
C13 C12 H12A . . 108.7 ?
C11 C12 H12B . . 108.7 ?
C13 C12 H12B . . 108.7 ?
H12A C12 H12B . . 107.6 ?
C14 C13 C12 . . 112.92(15) ?
C14 C13 H13A . . 109.0 ?
C12 C13 H13A . . 109.0 ?
C14 C13 H13B . . 109.0 ?
C12 C13 H13B . . 109.0 ?
H13A C13 H13B . . 107.8 ?
C13 C14 C15 . . 114.09(16) ?
C13 C14 H14A . . 108.7 ?
C15 C14 H14A . . 108.7 ?
C13 C14 H14B . . 108.7 ?
C15 C14 H14B . . 108.7 ?
H14A C14 H14B . . 107.6 ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N1 . 2.0290(10) yes
Cu1 N1 2_666 2.0290(10) ?
Cu1 N2 . 2.0000(10) yes
Cu1 N2 2_666 2.0000(10) ?
Cu1 O1w . 2.4430(10) yes
O1 C6 . 1.259(2) ?
O2 C6 . 1.2515(19) ?
O1W H11 . 0.832(10) ?
O1W H12 . 0.831(9) ?
O2W H21 . 0.834(9) ?
O2W H22 . 0.828(9) ?
N1 C1 . 1.479(2) ?
N1 C5 2_666 1.485(2) ?
N1 H1 . 0.855(9) ?
N2 C3 . 1.478(2) ?
N2 C4 . 1.478(2) ?
N2 H2 . 0.854(9) ?
C1 C2 . 1.520(2) ?
C1 H1A . 0.9900 ?
C1 H1B . 0.9900 ?
C2 C3 . 1.521(2) ?
C2 H2A . 0.9900 ?
C2 H2B . 0.9900 ?
C3 H3A . 0.9900 ?
C3 H3B . 0.9900 ?
C4 C5 . 1.503(3) ?
C4 H4A . 0.9900 ?
C4 H4B . 0.9900 ?
C5 N1 2_666 1.485(2) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 C7 . 1.524(2) ?
C7 C8 . 1.526(2) ?
C7 H7A . 0.9900 ?
C7 H7B . 0.9900 ?
C8 C9 . 1.527(2) ?
C8 H8A . 0.9900 ?
C8 H8B . 0.9900 ?
C9 C10 . 1.520(2) ?
C9 H9A . 0.9900 ?
C9 H9B . 0.9900 ?
C10 C11 . 1.525(2) ?
C10 H10A . 0.9900 ?
C10 H10B . 0.9900 ?
C11 C12 . 1.522(2) ?
C11 H11A . 0.9900 ?
C11 H11B . 0.9900 ?
C12 C13 . 1.525(2) ?
C12 H12A . 0.9900 ?
C12 H12B . 0.9900 ?
C13 C14 . 1.517(2) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.522(3) ?
C14 H14A . 0.9900 ?
C14 H14B . 0.9900 ?
C15 H15A . 0.9800 ?
C15 H15B . 0.9800 ?
C15 H15C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1 O2 . 0.860(10) 2.300(10) 3.025(2) 144(2) yes
N2 H2 O2w 2_766 0.850(10) 2.180(10) 2.974(2) 154(2) yes
O1w H11 O2 2_766 0.830(10) 1.950(10) 2.774(2) 172(2) yes
O1w H12 O2w . 0.830(10) 1.980(10) 2.799(2) 169(2) yes
O2w H21 O1 . 0.830(10) 1.860(10) 2.694(2) 177(2) yes
O2w H22 O1 2_756 0.830(10) 1.970(10) 2.771(2) 163(2) 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Cu1 N1 C1 . . . . -39.47(12) ?
N2 Cu1 N1 C1 2_666 . . . 140.53(12) ?
O1W Cu1 N1 C1 . . . . -127.96(11) ?
N2 Cu1 N1 C5 . . . 2_666 -165.46(11) ?
N2 Cu1 N1 C5 2_666 . . 2_666 14.54(11) ?
O1W Cu1 N1 C5 . . . 2_666 106.05(11) ?
N1 Cu1 N2 C3 . . . . 39.47(12) ?
N1 Cu1 N2 C3 2_666 . . . -140.53(12) ?
O1W Cu1 N2 C3 . . . . 129.61(11) ?
N1 Cu1 N2 C4 . . . . 166.02(11) ?
N1 Cu1 N2 C4 2_666 . . . -13.98(11) ?
O1W Cu1 N2 C4 . . . . -103.84(10) ?
C5 N1 C1 C2 2_666 . . . -179.84(13) ?
Cu1 N1 C1 C2 . . . . 57.16(16) ?
N1 C1 C2 C3 . . . . -70.19(19) ?
C4 N2 C3 C2 . . . . 178.27(13) ?
Cu1 N2 C3 C2 . . . . -57.23(16) ?
C1 C2 C3 N2 . . . . 70.00(18) ?
C3 N2 C4 C5 . . . . 170.11(13) ?
Cu1 N2 C4 C5 . . . . 39.93(15) ?
N2 C4 C5 N1 . . . 2_666 -54.24(17) ?
O2 C6 C7 C8 . . . . 31.5(2) ?
O1 C6 C7 C8 . . . . -151.30(16) ?
C6 C7 C8 C9 . . . . 69.42(19) ?
C7 C8 C9 C10 . . . . 174.47(14) ?
C8 C9 C10 C11 . . . . 178.58(14) ?
C9 C10 C11 C12 . . . . 176.14(14) ?
C10 C11 C12 C13 . . . . 177.40(14) ?
C11 C12 C13 C14 . . . . 178.81(15) ?
C12 C13 C14 C15 . . . . 178.29(16) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168309870
