#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/27/2102773.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_2102773
loop_
_publ_author_name
'Bartalucci, Giuditta'
'Coppin, Jennifer'
'Fisher, Stuart'
'Hall, Gillian'
'Helliwell, John R.'
'Helliwell, Madeleine'
'Liaaen-Jensen, Synnøve'
_publ_section_title
;
 Unravelling the chemical basis of the bathochromic shift in the
 lobster carapace; new crystal structures of unbound astaxanthin,
 canthaxanthin and zeaxanthin
;
_journal_coeditor_code           BM5041
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              328
_journal_page_last               337
_journal_paper_doi               10.1107/S0108768106052633
_journal_volume                  63
_journal_year                    2007
_chemical_formula_moiety         'C40 H52 O4'
_chemical_formula_sum            'C40 H52 O4'
_chemical_formula_weight         596.82
_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                95.145(2)
_cell_angle_beta                 107.409(2)
_cell_angle_gamma                98.765(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5371(10)
_cell_length_b                   8.6632(11)
_cell_length_c                   13.2984(16)
_cell_measurement_reflns_used    1583
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.40
_cell_volume                     917.93(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4780
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.068
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.080
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.836
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1154P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1630
_reflns_number_gt                1991
_reflns_number_total             3188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            bm5041.cif
_cod_data_source_block           AXT-un
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2102773
_cod_database_fobs_code          2102773
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
O O3 0.7363(3) -0.4422(3) -0.12625(14) 0.1312(8) Uani d . 1 . .
H H3 0.6345 -0.4531 -0.1611 0.197 Uiso calc R 1 A 1
O O4 0.4814(2) -0.3426(2) -0.08299(14) 0.1174(7) Uani d . 1 B .
C C1 0.9415(2) -0.2241(2) 0.15184(17) 0.0658(6) Uani d . 1 . .
C C2 0.9276(10) -0.2806(12) 0.0390(6) 0.0825(19) Uani d P 0.601(14) B 1
H H2A 1.0191 -0.3383 0.0384 0.099 Uiso calc PR 0.601(14) B 1
H H2B 0.9398 -0.1887 0.0008 0.099 Uiso calc PR 0.601(14) B 1
C C2B 0.8855(14) -0.3571(16) 0.0537(9) 0.075(3) Uani d P 0.399(14) B 2
H H2C 0.9858 -0.3781 0.0361 0.091 Uiso calc PR 0.399(14) B 2
H H2D 0.8342 -0.4551 0.0736 0.091 Uiso calc PR 0.399(14) B 2
C C3 0.7613(11) -0.3878(12) -0.0177(7) 0.0791(19) Uani d P 0.601(14) B 1
H H3A 0.7544 -0.4821 0.0201 0.095 Uiso calc PR 0.601(14) B 1
C C3B 0.7639(18) -0.3190(19) -0.0435(10) 0.083(3) Uani d P 0.399(14) B 2
H H3B 0.8106 -0.2170 -0.0628 0.099 Uiso calc PR 0.399(14) B 2
C C4 0.6155(3) -0.3033(3) -0.01260(18) 0.0775(6) Uani d . 1 . .
C C5 0.6364(2) -0.2023(2) 0.08680(16) 0.0636(5) Uani d . 1 B .
C C6 0.7885(2) -0.1593(2) 0.16157(15) 0.0542(5) Uani d . 1 B .
C C7 0.8173(2) -0.0504(2) 0.25864(15) 0.0559(5) Uani d . 1 . .
H H7 0.8734 -0.0821 0.3244 0.067 Uiso calc R 1 B .
C C8 0.7712(2) 0.0903(2) 0.26249(15) 0.0564(5) Uani d . 1 B .
H H8 0.7143 0.1200 0.1962 0.068 Uiso calc R 1 . .
C C9 0.7982(2) 0.20208(19) 0.35634(14) 0.0516(5) Uani d . 1 . .
C C10 0.7351(2) 0.3359(2) 0.34562(15) 0.0568(5) Uani d . 1 B .
H H10 0.6836 0.3538 0.2749 0.068 Uiso calc R 1 . .
C C11 0.7373(2) 0.4529(2) 0.42864(16) 0.0571(5) Uani d . 1 . .
H H11 0.7927 0.4404 0.5001 0.069 Uiso calc R 1 B .
C C12 0.6654(2) 0.58045(19) 0.41173(16) 0.0565(5) Uani d . 1 B .
H H12 0.6203 0.5953 0.3395 0.068 Uiso calc R 1 . .
C C13 0.6493(2) 0.69649(19) 0.49042(15) 0.0553(5) Uani d . 1 . .
C C14 0.5691(2) 0.8153(2) 0.45675(16) 0.0598(5) Uani d . 1 B .
H H14 0.5296 0.8148 0.3819 0.072 Uiso calc R 1 . .
C C15 0.5372(2) 0.94110(19) 0.52032(17) 0.0615(5) Uani d . 1 . .
H H15 0.5700 0.9420 0.5953 0.074 Uiso calc R 1 B .
C C16 1.1033(8) -0.0958(10) 0.1987(9) 0.107(3) Uani d P 0.601(14) B 1
H H16A 1.1955 -0.1331 0.1804 0.161 Uiso calc PR 0.601(14) B 1
H H16B 1.1315 -0.0755 0.2763 0.161 Uiso calc PR 0.601(14) B 1
H H16C 1.0849 0.0017 0.1688 0.161 Uiso calc PR 0.601(14) B 1
C C16B 1.0580(15) -0.0836(14) 0.1310(14) 0.108(4) Uani d P 0.399(14) B 2
H H16D 1.1541 -0.1202 0.1178 0.163 Uiso calc PR 0.399(14) B 2
H H16E 1.0972 -0.0015 0.1933 0.163 Uiso calc PR 0.399(14) B 2
H H16F 0.9963 -0.0402 0.0687 0.163 Uiso calc PR 0.399(14) B 2
C C17 0.9633(11) -0.3615(10) 0.2214(7) 0.088(2) Uani d P 0.601(14) B 1
H H17A 0.9731 -0.3218 0.2948 0.131 Uiso calc PR 0.601(14) B 1
H H17B 1.0645 -0.4011 0.2204 0.131 Uiso calc PR 0.601(14) B 1
H H17C 0.8659 -0.4472 0.1923 0.131 Uiso calc PR 0.601(14) B 1
C C17B 1.0301(16) -0.2869(17) 0.2475(10) 0.098(3) Uani d P 0.399(14) B 2
H H17D 0.9490 -0.3541 0.2714 0.147 Uiso calc PR 0.399(14) B 2
H H17E 1.0922 -0.1993 0.3042 0.147 Uiso calc PR 0.399(14) B 2
H H17F 1.1081 -0.3493 0.2309 0.147 Uiso calc PR 0.399(14) B 2
C C18 0.4767(3) -0.1584(3) 0.0981(2) 0.0916(8) Uani d . 1 . .
H H18A 0.4923 -0.1252 0.1735 0.137 Uiso calc R 1 B .
H H18B 0.3854 -0.2500 0.0705 0.137 Uiso calc R 1 . .
H H18C 0.4492 -0.0715 0.0578 0.137 Uiso calc R 1 . .
C C19 0.8918(2) 0.1632(2) 0.46263(15) 0.0626(5) Uani d . 1 B .
H H19A 0.8292 0.0680 0.4773 0.094 Uiso calc R 1 . .
H H19B 0.9054 0.2514 0.5180 0.094 Uiso calc R 1 . .
H H19C 1.0021 0.1448 0.4622 0.094 Uiso calc R 1 . .
C C20 0.7194(3) 0.6800(2) 0.60621(16) 0.0679(6) Uani d . 1 B .
H H20A 0.6872 0.7593 0.6495 0.102 Uiso calc R 1 . .
H H20B 0.8416 0.6958 0.6268 0.102 Uiso calc R 1 . .
H H20C 0.6751 0.5742 0.6177 0.102 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'
O O 0.0106 0.0060 '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
C3B O3 H3 . 104.7
C3 O3 H3 . 109.5
C17B C1 C2 . 126.7(5)
C17B C1 C6 . 113.3(5)
C2 C1 C6 . 113.1(3)
C17B C1 C16B . 110.3(6)
C2 C1 C16B . 80.4(4)
C6 C1 C16B . 105.7(5)
C17B C1 C16 . 78.5(5)
C2 C1 C16 . 107.4(4)
C6 C1 C16 . 110.9(3)
C17B C1 C2B . 109.2(5)
C6 C1 C2B . 109.3(4)
C16B C1 C2B . 109.0(5)
C16 C1 C2B . 131.3(5)
C2 C1 C17 . 110.8(4)
C6 C1 C17 . 107.5(3)
C16B C1 C17 . 136.4(5)
C16 C1 C17 . 106.9(4)
C2B C1 C17 . 85.7(4)
C1 C2 C3 . 110.9(8)
C1 C2 H2A . 109.5
C3 C2 H2A . 109.5
C1 C2 H2B . 109.5
C3 C2 H2B . 109.5
H2A C2 H2B . 108.0
C3B C2B C1 . 114.2(11)
C3B C2B H2C . 108.7
C1 C2B H2C . 108.7
C3B C2B H2D . 108.7
C1 C2B H2D . 108.7
H2C C2B H2D . 107.6
O3 C3 C2 . 114.3(8)
O3 C3 C4 . 107.9(6)
C2 C3 C4 . 110.5(7)
O3 C3 H3A . 107.9
C2 C3 H3A . 107.9
C4 C3 H3A . 107.9
O3 C3B C4 . 114.0(10)
O3 C3B C2B . 107.6(13)
C4 C3B C2B . 104.7(11)
O3 C3B H3B . 110.1
C4 C3B H3B . 110.1
C2B C3B H3B . 110.1
O4 C4 C3B . 116.2(5)
O4 C4 C5 . 122.6(2)
C3B C4 C5 . 118.7(5)
O4 C4 C3 . 118.9(3)
C5 C4 C3 . 117.5(3)
C6 C5 C4 . 120.33(18)
C6 C5 C18 . 124.77(18)
C4 C5 C18 . 114.86(19)
C5 C6 C7 . 122.15(16)
C5 C6 C1 . 122.43(16)
C7 C6 C1 . 115.41(16)
C8 C7 C6 . 125.40(18)
C8 C7 H7 . 117.3
C6 C7 H7 . 117.3
C7 C8 C9 . 127.25(18)
C7 C8 H8 . 116.4
C9 C8 H8 . 116.4
C10 C9 C8 . 119.16(17)
C10 C9 C19 . 122.26(16)
C8 C9 C19 . 118.57(15)
C9 C10 C11 . 127.21(18)
C9 C10 H10 . 116.4
C11 C10 H10 . 116.4
C12 C11 C10 . 123.77(18)
C12 C11 H11 . 118.1
C10 C11 H11 . 118.1
C11 C12 C13 . 127.41(19)
C11 C12 H12 . 116.3
C13 C12 H12 . 116.3
C14 C13 C12 . 118.37(18)
C14 C13 C20 . 122.84(17)
C12 C13 C20 . 118.78(16)
C13 C14 C15 . 127.81(19)
C13 C14 H14 . 116.1
C15 C14 H14 . 116.1
C15 C15 C14 2_676 123.6(2)
C15 C15 H15 2_676 118.2
C14 C15 H15 . 118.2
C1 C16 H16A . 109.5
C1 C16 H16B . 109.5
C1 C16 H16C . 109.5
C1 C16B H16D . 109.5
C1 C16B H16E . 109.5
H16D C16B H16E . 109.5
C1 C16B H16F . 109.5
H16D C16B H16F . 109.5
H16E C16B H16F . 109.5
C1 C17 H17A . 109.5
C1 C17 H17B . 109.5
C1 C17 H17C . 109.5
C1 C17B H17D . 109.5
C1 C17B H17E . 109.5
H17D C17B H17E . 109.5
C1 C17B H17F . 109.5
H17D C17B H17F . 109.5
H17E C17B H17F . 109.5
C5 C18 H18A . 109.5
C5 C18 H18B . 109.5
H18A C18 H18B . 109.5
C5 C18 H18C . 109.5
H18A C18 H18C . 109.5
H18B C18 H18C . 109.5
C9 C19 H19A . 109.5
C9 C19 H19B . 109.5
H19A C19 H19B . 109.5
C9 C19 H19C . 109.5
H19A C19 H19C . 109.5
H19B C19 H19C . 109.5
C13 C20 H20A . 109.5
C13 C20 H20B . 109.5
H20A C20 H20B . 109.5
C13 C20 H20C . 109.5
H20A C20 H20C . 109.5
H20B C20 H20C . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
O3 C3B . 1.401(12)
O3 C3 . 1.419(8)
O3 H3 . 0.8400
O4 C4 . 1.219(3)
C1 C17B . 1.470(12)
C1 C2 . 1.500(7)
C1 C6 . 1.533(2)
C1 C16B . 1.551(11)
C1 C16 . 1.557(7)
C1 C2B . 1.565(10)
C1 C17 . 1.571(8)
C2 C3 . 1.509(16)
C2 H2A . 0.9900
C2 H2B . 0.9900
C2B C3B . 1.49(2)
C2B H2C . 0.9900
C2B H2D . 0.9900
C3 C4 . 1.552(9)
C3 H3A . 1.0000
C3B C4 . 1.465(14)
C3B H3B . 1.0000
C4 C5 . 1.466(3)
C5 C6 . 1.351(2)
C5 C18 . 1.516(3)
C6 C7 . 1.462(2)
C7 C8 . 1.338(2)
C7 H7 . 0.9500
C8 C9 . 1.446(2)
C8 H8 . 0.9500
C9 C10 . 1.352(2)
C9 C19 . 1.497(3)
C10 C11 . 1.424(2)
C10 H10 . 0.9500
C11 C12 . 1.348(2)
C11 H11 . 0.9500
C12 C13 . 1.437(2)
C12 H12 . 0.9500
C13 C14 . 1.357(2)
C13 C20 . 1.505(3)
C14 C15 . 1.428(2)
C14 H14 . 0.9500
C15 C15 2_676 1.352(3)
C15 H15 . 0.9500
C16 H16A . 0.9800
C16 H16B . 0.9800
C16 H16C . 0.9800
C16B H16D . 0.9800
C16B H16E . 0.9800
C16B H16F . 0.9800
C17 H17A . 0.9800
C17 H17B . 0.9800
C17 H17C . 0.9800
C17B H17D . 0.9800
C17B H17E . 0.9800
C17B H17F . 0.9800
C18 H18A . 0.9800
C18 H18B . 0.9800
C18 H18C . 0.9800
C19 H19A . 0.9800
C19 H19B . 0.9800
C19 H19C . 0.9800
C20 H20A . 0.9800
C20 H20B . 0.9800
C20 H20C . 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
O3 H3 O4 . 0.84 2.17 2.653(3) 116
C10 H10 O4 2_655 0.95 2.50 3.439(3) 168
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_4
_geom_torsion
C17B C1 C2 C3 . 99.8(12)
C6 C1 C2 C3 . -49.0(10)
C16B C1 C2 C3 . -152.0(11)
C16 C1 C2 C3 . -171.7(10)
C2B C1 C2 C3 . 39.5(11)
C17 C1 C2 C3 . 71.8(10)
C17B C1 C2B C3B . 167.8(15)
C2 C1 C2B C3B . -59.8(14)
C6 C1 C2B C3B . 43.3(14)
C16B C1 C2B C3B . -71.7(15)
C16 C1 C2B C3B . -100.8(14)
C17 C1 C2B C3B . 150.4(14)
C3B O3 C3 C2 . -61.8(19)
C3B O3 C3 C4 . 61.7(16)
C1 C2 C3 O3 . 178.0(4)
C1 C2 C3 C4 . 56.0(12)
C3 O3 C3B C4 . -76.3(17)
C3 O3 C3B C2B . 39.4(17)
C1 C2B C3B O3 . 175.3(7)
C1 C2B C3B C4 . -63.1(17)
O3 C3B C4 O4 . -30.5(14)
C2B C3B C4 O4 . -147.9(9)
O3 C3B C4 C5 . 167.1(7)
C2B C3B C4 C5 . 49.8(15)
O3 C3B C4 C3 . 72.2(16)
C2B C3B C4 C3 . -45.2(15)
O3 C3 C4 O4 . 27.2(9)
C2 C3 C4 O4 . 152.9(7)
O3 C3 C4 C3B . -64.5(15)
C2 C3 C4 C3B . 61.2(16)
O3 C3 C4 C5 . -164.4(4)
C2 C3 C4 C5 . -38.6(11)
O4 C4 C5 C6 . -178.6(2)
C3B C4 C5 C6 . -17.5(8)
C3 C4 C5 C6 . 13.4(6)
O4 C4 C5 C18 . 3.5(3)
C3B C4 C5 C18 . 164.6(8)
C3 C4 C5 C18 . -164.6(5)
C4 C5 C6 C7 . 175.87(18)
C18 C5 C6 C7 . -6.4(3)
C4 C5 C6 C1 . -5.6(3)
C18 C5 C6 C1 . 172.1(2)
C17B C1 C6 C5 . -129.2(7)
C2 C1 C6 C5 . 23.9(5)
C16B C1 C6 C5 . 109.9(7)
C16 C1 C6 C5 . 144.6(5)
C2B C1 C6 C5 . -7.2(7)
C17 C1 C6 C5 . -98.8(4)
C17B C1 C6 C7 . 49.4(7)
C2 C1 C6 C7 . -157.5(5)
C16B C1 C6 C7 . -71.4(7)
C16 C1 C6 C7 . -36.8(6)
C2B C1 C6 C7 . 171.4(6)
C17 C1 C6 C7 . 79.8(4)
C5 C6 C7 C8 . -50.4(3)
C1 C6 C7 C8 . 131.0(2)
C6 C7 C8 C9 . -179.43(17)
C7 C8 C9 C10 . -176.63(18)
C7 C8 C9 C19 . 1.8(3)
C8 C9 C10 C11 . 174.64(17)
C19 C9 C10 C11 . -3.7(3)
C9 C10 C11 C12 . -177.12(17)
C10 C11 C12 C13 . 174.24(17)
C11 C12 C13 C14 . -178.72(17)
C11 C12 C13 C20 . 0.4(3)
C12 C13 C14 C15 . 179.16(16)
C20 C13 C14 C15 . 0.1(3)
C13 C14 C15 C15 2_676 176.8(2)
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1 PubChem 12358422
