#------------------------------------------------------------------------------
#$Date: 2017-10-13 08:28:26 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201972 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/25/2102565.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_2102565
loop_
_publ_author_name
'Bawa, Shaleen'
'Coté, Marie L.'
'Dubois, Patrick'
'Lalancette, Roger A.'
'Thompson, Hugh W.'
_publ_section_title
;
 2-Hydroxyisophthalic acid: hydrogen-bonding patterns in the
 monohydrate and the tetraphenylphosphonium salt. An instance of
 dramatic acidity enhancement by symmetric, internally hydrogen-bonded
 anion stabilization
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              438
_journal_page_last               446
_journal_paper_doi               10.1107/S0108768104012686
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         'C24 H20 P, C8 H5 O5'
_chemical_formula_sum            'C32 H25 O5 P'
_chemical_formula_weight         520.49
_chemical_melting_point          446
_chemical_name_common
;
 Tetraphenylphosphonium 2-hydroxyisophthalate
;
_chemical_name_systematic
;
 tetraphenylphosphonium 2-hydroxybenzene-1,3-dioate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.15(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.287(5)
_cell_length_b                   8.027(3)
_cell_length_c                   22.144(7)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      4.1
_cell_volume                     2666.0(16)
_computing_cell_refinement       'XSCANS (Siemens, 1996)'
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        'XSCANS (Siemens, 1996)'
_computing_molecular_graphics    'SHELXP-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '2θ/θ 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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            6087
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        'variation <1.3'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Sheldrick (1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.0030(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         4707
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.01
_refine_ls_R_factor_all          0.133
_refine_ls_R_factor_gt           0.063
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0417P)²+0.5629P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.113
_refine_ls_wR_factor_ref         0.137
_reflns_number_gt                2544
_reflns_number_total             4707
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            na5013.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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_cell_volume        2665.7(15)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2102565
_cod_database_fobs_code          2102565
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_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_type_symbol
P1 0.27966(6) 0.37526(11) 0.83276(4) 0.0446(3) Uani d . 1 P
O1 0.0967(3) 0.0399(4) 0.66868(17) 0.0991(11) Uani d . 1 O
H1A 0.161(3) 0.045(5) 0.6667(17) 0.080 Uiso d . 1 H
O2 -0.0272(2) 0.1402(4) 0.61367(18) 0.1194(13) Uani d . 1 O
O3 0.24116(17) 0.0958(3) 0.63760(12) 0.0666(7) Uani d . 1 O
O4 0.3879(2) 0.3074(4) 0.52447(14) 0.0986(11) Uani d . 1 O
O5 0.38415(19) 0.1569(4) 0.60659(16) 0.0882(10) Uani d . 1 O
H5A 0.341(3) 0.125(5) 0.6295(17) 0.080 Uiso d . 1 H
C1 0.1064(3) 0.1942(5) 0.57844(19) 0.0620(10) Uani d . 1 C
C2 0.1990(2) 0.1788(4) 0.58979(17) 0.0517(9) Uani d . 1 C
C3 0.2475(3) 0.2559(4) 0.54914(17) 0.0544(9) Uani d . 1 C
C4 0.2016(3) 0.3465(5) 0.50000(18) 0.0780(13) Uani d . 1 C
H4 0.2334 0.3992 0.4736 0.094 Uiso calc R 1 H
C5 0.1106(4) 0.3608(7) 0.4891(2) 0.1013(16) Uani d . 1 C
H5 0.0809 0.4216 0.4556 0.122 Uiso calc R 1 H
C6 0.0641(3) 0.2841(6) 0.5284(2) 0.0898(14) Uani d . 1 C
H6 0.0023 0.2932 0.5210 0.108 Uiso calc R 1 H
C7 0.0525(3) 0.1218(6) 0.6208(3) 0.0800(13) Uani d . 1 C
C8 0.3446(3) 0.2421(6) 0.5582(2) 0.0694(12) Uani d . 1 C
C9 0.1854(2) 0.2413(4) 0.82796(14) 0.0450(9) Uani d . 1 C
C10 0.1966(2) 0.0710(4) 0.83535(16) 0.0537(9) Uani d . 1 C
H10A 0.2537 0.0261 0.8434 0.064 Uiso calc R 1 H
C11 0.1242(3) -0.0319(5) 0.83094(17) 0.0680(11) Uani d . 1 C
H11A 0.1323 -0.1463 0.8357 0.082 Uiso calc R 1 H
C12 0.0402(3) 0.0330(5) 0.81962(17) 0.0672(11) Uani d . 1 C
H12A -0.0087 -0.0372 0.8170 0.081 Uiso calc R 1 H
C13 0.0277(2) 0.2005(6) 0.81215(18) 0.0662(11) Uani d . 1 C
H13A -0.0299 0.2437 0.8042 0.079 Uiso calc R 1 H
C14 0.0992(2) 0.3055(5) 0.81623(15) 0.0548(10) Uani d . 1 C
H14A 0.0901 0.4196 0.8112 0.066 Uiso calc R 1 H
C15 0.2614(2) 0.5114(4) 0.76774(15) 0.0435(8) Uani d . 1 C
C16 0.2138(2) 0.4571(4) 0.71155(16) 0.0560(10) Uani d . 1 C
H16A 0.1873 0.3523 0.7083 0.067 Uiso calc R 1 H
C17 0.2056(3) 0.5579(5) 0.66057(17) 0.0634(11) Uani d . 1 C
H17A 0.1742 0.5206 0.6228 0.076 Uiso calc R 1 H
C18 0.2433(3) 0.7121(5) 0.66521(19) 0.0677(12) Uani d . 1 C
H18A 0.2375 0.7800 0.6306 0.081 Uiso calc R 1 H
C19 0.2901(3) 0.7676(5) 0.72092(19) 0.0757(12) Uani d . 1 C
H19A 0.3155 0.8732 0.7240 0.091 Uiso calc R 1 H
C20 0.2992(2) 0.6675(5) 0.77176(17) 0.0634(11) Uani d . 1 C
H20A 0.3313 0.7052 0.8093 0.076 Uiso calc R 1 H
C21 0.2995(2) 0.4990(4) 0.90088(14) 0.0459(9) Uani d . 1 C
C22 0.3843(2) 0.5639(5) 0.92279(16) 0.0618(10) Uani d . 1 C
H22A 0.4318 0.5338 0.9045 0.074 Uiso calc R 1 H
C23 0.3971(3) 0.6721(5) 0.97144(19) 0.0751(12) Uani d . 1 C
H23A 0.4536 0.7156 0.9862 0.090 Uiso calc R 1 H
C24 0.3273(3) 0.7167(5) 0.99850(19) 0.0780(13) Uani d . 1 C
H24A 0.3365 0.7902 1.0316 0.094 Uiso calc R 1 H
C25 0.2446(3) 0.6542(5) 0.97720(18) 0.0738(12) Uani d . 1 C
H25A 0.1974 0.6856 0.9956 0.089 Uiso calc R 1 H
C26 0.2301(2) 0.5444(5) 0.92848(16) 0.0568(10) Uani d . 1 C
H26A 0.1734 0.5012 0.9143 0.068 Uiso calc R 1 H
C27 0.3749(2) 0.2488(4) 0.83079(15) 0.0458(9) Uani d . 1 C
C28 0.4169(2) 0.1701(5) 0.88372(16) 0.0594(10) Uani d . 1 C
H28A 0.3984 0.1902 0.9207 0.071 Uiso calc R 1 H
C29 0.4862(3) 0.0619(5) 0.8822(2) 0.0731(12) Uani d . 1 C
H29A 0.5141 0.0074 0.9178 0.088 Uiso calc R 1 H
C30 0.5133(3) 0.0354(5) 0.8277(2) 0.0805(13) Uani d . 1 C
H30A 0.5609 -0.0361 0.8268 0.097 Uiso calc R 1 H
C31 0.4723(3) 0.1111(6) 0.77465(19) 0.0764(12) Uani d . 1 C
H31A 0.4914 0.0909 0.7379 0.092 Uiso calc R 1 H
C32 0.4024(2) 0.2178(4) 0.77606(17) 0.0572(10) Uani d . 1 C
H32A 0.3735 0.2692 0.7400 0.069 Uiso calc R 1 H
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'
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_publ_flag
C27 P1 C21 109.41(16) ?
C27 P1 C9 108.05(16) ?
C21 P1 C9 112.90(16) ?
C27 P1 C15 109.27(16) ?
C21 P1 C15 108.40(15) ?
C9 P1 C15 108.77(16) ?
C7 O1 H1A 108(2) ?
C8 O5 H5A 109(2) ?
C6 C1 C2 119.6(4) ?
C6 C1 C7 118.9(4) ?
C2 C1 C7 121.4(4) ?
O3 C2 C1 120.9(3) ?
O3 C2 C3 120.1(3) ?
C1 C2 C3 119.0(4) ?
C4 C3 C2 118.9(4) ?
C4 C3 C8 119.7(4) ?
C2 C3 C8 121.5(4) ?
C5 C4 C3 121.8(4) ?
C5 C4 H4 119.1 ?
C3 C4 H4 119.1 ?
C4 C5 C6 118.9(5) ?
C4 C5 H5 120.5 ?
C6 C5 H5 120.5 ?
C5 C6 C1 121.8(4) ?
C5 C6 H6 119.1 ?
C1 C6 H6 119.1 ?
O2 C7 O1 121.0(5) ?
O2 C7 C1 122.7(5) y
O1 C7 C1 116.3(4) y
O4 C8 O5 120.5(4) ?
O4 C8 C3 123.0(5) y
O5 C8 C3 116.5(4) y
C10 C9 C14 118.6(3) ?
C10 C9 P1 120.6(3) ?
C14 C9 P1 120.8(3) ?
C11 C10 C9 120.6(4) ?
C11 C10 H10A 119.7 ?
C9 C10 H10A 119.7 ?
C12 C11 C10 120.1(4) ?
C12 C11 H11A 119.9 ?
C10 C11 H11A 120.0 ?
C11 C12 C13 120.3(4) ?
C11 C12 H12A 119.8 ?
C13 C12 H12A 119.8 ?
C12 C13 C14 120.5(4) ?
C12 C13 H13A 119.8 ?
C14 C13 H13A 119.8 ?
C13 C14 C9 120.0(3) ?
C13 C14 H14A 120.0 ?
C9 C14 H14A 120.0 ?
C20 C15 C16 119.1(3) ?
C20 C15 P1 120.4(3) ?
C16 C15 P1 120.3(3) ?
C17 C16 C15 120.1(3) ?
C17 C16 H16A 120.0 ?
C15 C16 H16A 120.0 ?
C18 C17 C16 120.2(4) ?
C18 C17 H17A 119.9 ?
C16 C17 H17A 119.9 ?
C17 C18 C19 120.1(4) ?
C17 C18 H18A 120.0 ?
C19 C18 H18A 120.0 ?
C20 C19 C18 120.1(4) ?
C20 C19 H19A 120.0 ?
C18 C19 H19A 120.0 ?
C19 C20 C15 120.4(4) ?
C19 C20 H20A 119.8 ?
C15 C20 H20A 119.8 ?
C26 C21 C22 119.5(3) ?
C26 C21 P1 120.4(3) ?
C22 C21 P1 119.8(3) ?
C23 C22 C21 119.5(4) ?
C23 C22 H22A 120.2 ?
C21 C22 H22A 120.2 ?
C22 C23 C24 120.4(4) ?
C22 C23 H23A 119.8 ?
C24 C23 H23A 119.8 ?
C25 C24 C23 120.3(4) ?
C25 C24 H24A 119.9 ?
C23 C24 H24A 119.9 ?
C24 C25 C26 120.5(4) ?
C24 C25 H25A 119.8 ?
C26 C25 H25A 119.8 ?
C21 C26 C25 119.8(4) ?
C21 C26 H26A 120.1 ?
C25 C26 H26A 120.1 ?
C28 C27 C32 119.6(3) ?
C28 C27 P1 119.3(3) ?
C32 C27 P1 120.9(3) ?
C29 C28 C27 120.3(3) ?
C29 C28 H28A 119.9 ?
C27 C28 H28A 119.9 ?
C30 C29 C28 119.1(4) ?
C30 C29 H29A 120.4 ?
C28 C29 H29A 120.4 ?
C31 C30 C29 121.6(4) ?
C31 C30 H30A 119.2 ?
C29 C30 H30A 119.2 ?
C30 C31 C32 119.2(4) ?
C30 C31 H31A 120.4 ?
C32 C31 H31A 120.4 ?
C31 C32 C27 120.1(3) ?
C31 C32 H32A 119.9 ?
C27 C32 H32A 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C27 1.783(3) ?
P1 C21 1.783(3) ?
P1 C9 1.785(3) ?
P1 C15 1.786(3) ?
O1 C7 1.318(5) y
O1 H1A 1.00(4) ?
O2 C7 1.206(5) y
O3 C2 1.310(4) y
O4 C8 1.209(4) y
O5 C8 1.315(5) y
O5 H5A 0.94(4) ?
C1 C6 1.375(5) ?
C1 C2 1.395(5) ?
C1 C7 1.482(6) ?
C2 C3 1.414(5) ?
C3 C4 1.382(5) ?
C3 C8 1.463(5) ?
C4 C5 1.369(6) ?
C4 H4 0.9300 ?
C5 C6 1.371(6) ?
C5 H5 0.9300 ?
C6 H6 0.9300 ?
C9 C10 1.383(5) ?
C9 C14 1.392(4) ?
C10 C11 1.369(5) ?
C10 H10A 0.9300 ?
C11 C12 1.363(5) ?
C11 H11A 0.9300 ?
C12 C13 1.363(5) ?
C12 H12A 0.9300 ?
C13 C14 1.369(5) ?
C13 H13A 0.9300 ?
C14 H14A 0.9300 ?
C15 C20 1.376(4) ?
C15 C16 1.385(4) ?
C16 C17 1.375(4) ?
C16 H16A 0.9300 ?
C17 C18 1.361(5) ?
C17 H17A 0.9300 ?
C18 C19 1.375(5) ?
C18 H18A 0.9300 ?
C19 C20 1.368(5) ?
C19 H19A 0.9300 ?
C20 H20A 0.9300 ?
C21 C26 1.372(4) ?
C21 C22 1.395(4) ?
C22 C23 1.368(5) ?
C22 H22A 0.9300 ?
C23 C24 1.370(5) ?
C23 H23A 0.9300 ?
C24 C25 1.357(5) ?
C24 H24A 0.9300 ?
C25 C26 1.377(5) ?
C25 H25A 0.9300 ?
C26 H26A 0.9300 ?
C27 C28 1.376(4) ?
C27 C32 1.379(4) ?
C28 C29 1.374(5) ?
C28 H28A 0.9300 ?
C29 C30 1.367(5) ?
C29 H29A 0.9300 ?
C30 C31 1.363(5) ?
C30 H30A 0.9300 ?
C31 C32 1.374(5) ?
C31 H31A 0.9300 ?
C32 H32A 0.9300 ?
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
C6 C1 C2 O3 179.0(4)
C7 C1 C2 O3 1.8(6)
C6 C1 C2 C3 -0.3(6)
C7 C1 C2 C3 -177.5(3)
O3 C2 C3 C4 -178.3(3)
C1 C2 C3 C4 1.1(5)
O3 C2 C3 C8 1.5(5)
C1 C2 C3 C8 -179.2(3)
C2 C3 C4 C5 -1.2(6)
C8 C3 C4 C5 179.0(4)
C3 C4 C5 C6 0.6(8)
C4 C5 C6 C1 0.3(8)
C2 C1 C6 C5 -0.4(7)
C7 C1 C6 C5 176.9(5)
C6 C1 C7 O2 -1.0(7)
C2 C1 C7 O2 176.3(4)
C6 C1 C7 O1 -178.6(4)
C2 C1 C7 O1 -1.3(6)
C4 C3 C8 O4 0.2(6)
C2 C3 C8 O4 -179.6(4)
C4 C3 C8 O5 178.7(4)
C2 C3 C8 O5 -1.1(5)
C27 P1 C9 C10 12.3(3)
C21 P1 C9 C10 -108.8(3)
C15 P1 C9 C10 130.8(3)
C27 P1 C9 C14 -167.2(3)
C21 P1 C9 C14 71.7(3)
C15 P1 C9 C14 -48.7(3)
C14 C9 C10 C11 0.3(5)
P1 C9 C10 C11 -179.2(3)
C9 C10 C11 C12 -0.5(6)
C10 C11 C12 C13 0.5(6)
C11 C12 C13 C14 -0.3(6)
C12 C13 C14 C9 0.1(6)
C10 C9 C14 C13 -0.1(5)
P1 C9 C14 C13 179.4(3)
C27 P1 C15 C20 -91.2(3)
C21 P1 C15 C20 28.0(3)
C9 P1 C15 C20 151.1(3)
C27 P1 C15 C16 84.5(3)
C21 P1 C15 C16 -156.3(3)
C9 P1 C15 C16 -33.2(3)
C20 C15 C16 C17 0.7(5)
P1 C15 C16 C17 -175.1(3)
C15 C16 C17 C18 -0.7(6)
C16 C17 C18 C19 0.2(6)
C17 C18 C19 C20 0.4(6)
C18 C19 C20 C15 -0.5(6)
C16 C15 C20 C19 -0.1(6)
P1 C15 C20 C19 175.7(3)
C27 P1 C21 C26 -149.3(3)
C9 P1 C21 C26 -29.0(3)
C15 P1 C21 C26 91.6(3)
C27 P1 C21 C22 37.1(3)
C9 P1 C21 C22 157.4(3)
C15 P1 C21 C22 -82.0(3)
C26 C21 C22 C23 -0.1(5)
P1 C21 C22 C23 173.6(3)
C21 C22 C23 C24 -0.1(6)
C22 C23 C24 C25 -0.1(7)
C23 C24 C25 C26 0.4(7)
C22 C21 C26 C25 0.4(5)
P1 C21 C26 C25 -173.2(3)
C24 C25 C26 C21 -0.6(6)
C21 P1 C27 C28 42.9(3)
C9 P1 C27 C28 -80.3(3)
C15 P1 C27 C28 161.5(3)
C21 P1 C27 C32 -142.6(3)
C9 P1 C27 C32 94.2(3)
C15 P1 C27 C32 -24.0(3)
C32 C27 C28 C29 0.4(6)
P1 C27 C28 C29 174.9(3)
C27 C28 C29 C30 0.8(6)
C28 C29 C30 C31 -1.3(7)
C29 C30 C31 C32 0.5(7)
C30 C31 C32 C27 0.7(6)
C28 C27 C32 C31 -1.2(5)
P1 C27 C32 C31 -175.6(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30654478
