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###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
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#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, and has been peer         #
# reviewed under the auspices of the IUCr Commission on Journals.            #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
data_global
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2003-01-31
_journal_date_accepted     2003-02-10
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2003
_journal_volume     59
_journal_issue      4
_journal_page_first     o179
_journal_page_last     o180
_journal_paper_category     FO
_publ_contact_author_name     'Dr Khalid A. Al-Farhan'
_publ_contact_author_address
;
Department of Chemistry
College of Science
King Saud University
PO Box 2455
Riyadh 11451
Saudi Arabia
;
_publ_contact_author_email     farhank@ksu.edu.sa
_publ_contact_author_fax     '00 966 1 4675992'
_publ_contact_author_phone     '00 966 1 4675979'
_publ_section_title
;
Triphenylphosphine oxide-3-chlorobenzoic acid (1/1)
;
loop_
    _publ_author_name
    _publ_author_address
    'Al-Farhan, Khalid A.'
;
Department of Chemistry
College of Science
King Saud University
PO Box 2455
Riyadh 11451
Saudi Arabia
;
data_I
_chemical_name_systematic
;
Triphenylphosphine oxide-3-chlorobenzoic acid (1/1)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C18 H15 O P , C7 H5 Cl O2'
_chemical_formula_sum     'C25 H20 Cl O3 P'
_chemical_formula_weight     434.83
_chemical_melting_point     348
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/n'
_symmetry_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     8.8450(10)
_cell_length_b     16.1010(10)
_cell_length_c     16.029(2)
_cell_angle_alpha     90
_cell_angle_beta     103.970(10)
_cell_angle_gamma     90
_cell_volume     2215.2(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     25
_cell_measurement_theta_min     17.37
_cell_measurement_theta_max     17.51
_cell_measurement_temperature     296(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     colourless
_exptl_crystal_size_max     0.3
_exptl_crystal_size_mid     0.3
_exptl_crystal_size_min     0.1
_exptl_crystal_density_diffrn     1.304
_exptl_crystal_density_meas     'not measured'
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     904
_exptl_absorpt_coefficient_mu     0.268
_exptl_absorpt_correction_type     none
_exptl_absorpt_process_details     ?
_exptl_absorpt_correction_T_min     ?
_exptl_absorpt_correction_T_max     ?
_exptl_special_details
;
 ?
;
_diffrn_ambient_temperature     296(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens P4'
_diffrn_measurement_method     θ/2θ
_diffrn_reflns_number     5044
_diffrn_reflns_av_R_equivalents     0.021
_diffrn_reflns_av_sigmaI/netI     0.019
_diffrn_reflns_theta_min     1.82
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.992
_diffrn_measured_fraction_theta_full     0.992
_diffrn_reflns_limit_h_min     -1
_diffrn_reflns_limit_h_max     10
_diffrn_reflns_limit_k_min     -1
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     3
_diffrn_standards_interval_count     200
_diffrn_standards_decay_%     0
_refine_special_details
;
 ?
;
_reflns_number_total     3868
_reflns_number_gt     3343
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.050
_refine_ls_R_factor_gt     0.043
_refine_ls_wR_factor_gt     0.110
_refine_ls_wR_factor_ref     0.118
_refine_ls_goodness_of_fit_ref     1.023
_refine_ls_restrained_S_all     1.023
_refine_ls_number_reflns     3868
_refine_ls_number_parameters     295
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w = 1/[σ²(Fo²)+(0.0533P)²+1.0553P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.57
_refine_diff_density_min     -0.57
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_extinction_coef     0.041(2)
_refine_ls_extinction_expression
                                  'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Siemens, 1996)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'XSCANS'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Siemens, 1996)'
_computing_publication_material     'SHELXL97'
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_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    P1 0.34344(6) 0.87738(3) 0.65724(3) 0.04667(18) Uani d . 1 . . P
    O1 0.3902(2) 0.84066(10) 0.58176(10) 0.0660(4) Uani d . 1 . . O
    C1 0.4022(2) 0.81496(12) 0.75300(13) 0.0485(5) Uani d . 1 . . C
    C2 0.3312(3) 0.82171(14) 0.82110(14) 0.0599(6) Uani d . 1 . . C
    H2 0.2477 0.8606 0.8181 0.074(7) Uiso calc R 1 . . H
    C3 0.3805(3) 0.77250(16) 0.89325(15) 0.0703(7) Uani d . 1 . . C
    H3 0.3311 0.7774 0.9402 0.095(9) Uiso calc R 1 . . H
    C4 0.4995(3) 0.71688(16) 0.89813(16) 0.0739(7) Uani d . 1 . . C
    H4 0.5335 0.6829 0.9484 0.079(8) Uiso calc R 1 . . H
    C5 0.5700(3) 0.70997(17) 0.83070(17) 0.0790(7) Uani d . 1 . . C
    H5 0.6531 0.6708 0.8341 0.106(10) Uiso calc R 1 . . H
    C6 0.5226(3) 0.75863(15) 0.75836(15) 0.0641(6) Uani d . 1 . . C
    H6 0.5729 0.7535 0.7118 0.078(7) Uiso calc R 1 . . H
    C7 0.4264(2) 0.97959(12) 0.67925(13) 0.0477(5) Uani d . 1 . . C
    C8 0.4705(3) 1.01389(15) 0.76057(16) 0.0722(7) Uani d . 1 . . C
    H8 0.4614 0.9821 0.8098 0.091(9) Uiso calc R 1 . . H
    C9 0.5280(4) 1.09460(17) 0.77092(19) 0.0857(8) Uani d . 1 . . C
    H9 0.5585 1.1184 0.8274 0.129(13) Uiso calc R 1 . . H
    C10 0.5414(3) 1.13999(17) 0.7013(2) 0.0802(8) Uani d . 1 . . C
    H10 0.5803 1.1958 0.7089 0.095(9) Uiso calc R 1 . . H
    C11 0.4998(4) 1.10651(17) 0.6212(2) 0.0849(8) Uani d . 1 . . C
    H11 0.5098 1.1387 0.5724 0.122(12) Uiso calc R 1 . . H
    C12 0.4430(3) 1.02613(15) 0.60986(15) 0.0662(6) Uani d . 1 . . C
    H12 0.4149 1.0026 0.5532 0.088(8) Uiso calc R 1 . . H
    C13 0.1352(2) 0.88917(12) 0.63849(12) 0.0486(5) Uani d . 1 . . C
    C14 0.0603(2) 0.96473(14) 0.61708(14) 0.0579(5) Uani d . 1 . . C
    H14 0.1202 1.0143 0.6159 0.068(7) Uiso calc R 1 . . H
    C15 -0.1013(3) 0.96867(18) 0.59736(16) 0.0725(7) Uani d . 1 . . C
    H15 -0.1532 1.0208 0.5815 0.094(9) Uiso calc R 1 . . H
    C16 -0.1871(3) 0.8980(2) 0.60047(16) 0.0794(8) Uani d . 1 . . C
    H16 -0.2987 0.9010 0.5874 0.087(8) Uiso calc R 1 . . H
    C17 -0.1143(3) 0.8238(2) 0.62194(18) 0.0812(8) Uani d . 1 . . C
    H17 -0.1751 0.7748 0.6241 0.115(11) Uiso calc R 1 . . H
    C18 0.0461(3) 0.81838(16) 0.64060(16) 0.0692(6) Uani d . 1 . . C
    H18 0.0962 0.7656 0.6550 0.088(9) Uiso calc R 1 . . H
    Cl1 0.85659(12) 0.41131(5) 0.46171(8) 0.1153(4) Uani d . 1 . . Cl
    O2 0.4212(2) 0.71509(12) 0.48453(12) 0.0732(5) Uani d . 1 . . O
    H1 0.409(3) 0.752(2) 0.5202(19) 0.096(10) Uiso d . 1 . . H
    O3 0.6357(2) 0.67806(11) 0.58134(12) 0.0778(5) Uani d . 1 . . O
    C19 0.5432(3) 0.66793(13) 0.51304(15) 0.0560(5) Uani d . 1 . . C
    C20 0.5578(3) 0.59818(13) 0.45394(14) 0.0563(5) Uani d . 1 . . C
    C21 0.6842(3) 0.54555(14) 0.47894(16) 0.0627(6) Uani d . 1 . . C
    H21 0.7605 0.5553 0.5318 0.077(8) Uiso calc R 1 . . H
    C22 0.7000(3) 0.47920(15) 0.42779(19) 0.0751(7) Uani d . 1 . . C
    C23 0.5930(4) 0.46471(19) 0.3521(2) 0.0895(9) Uani d . 1 . . C
    H23 0.6060 0.4185 0.3166 0.113(11) Uiso calc R 1 . . H
    C24 0.4670(4) 0.5164(2) 0.32714(18) 0.0913(9) Uani d . 1 . . C
    H24 0.3914 0.5059 0.2742 0.124(12) Uiso calc R 1 . . H
    C25 0.4476(3) 0.58414(17) 0.37792(15) 0.0734(7) Uani d . 1 . . C
    H25 0.3594 0.6203 0.3604 0.055(6) Uiso calc R 1 . . H
_geom_special_details
;
 ?
;
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
    P1 O1 . 1.492(2) yes
    P1 C1 . 1.803(2) yes
    P1 C7 . 1.802(2) yes
    P1 C13 . 1.803(2) yes
    C1 C6 . 1.386(3) ?
    C1 C2 . 1.389(3) ?
    C2 C3 . 1.383(3) ?
    C2 H2 . 0.9600 ?
    C3 C4 . 1.370(3) ?
    C3 H3 . 0.9600 ?
    C4 C5 . 1.377(4) ?
    C4 H4 . 0.9600 ?
    C5 C6 . 1.378(3) ?
    C5 H5 . 0.9600 ?
    C6 H6 . 0.9600 ?
    C7 C12 . 1.378(3) ?
    C7 C8 . 1.382(3) ?
    C8 C9 . 1.391(3) ?
    C8 H8 . 0.9600 ?
    C9 C10 . 1.363(4) ?
    C9 H9 . 0.9600 ?
    C10 C11 . 1.358(4) ?
    C10 H10 . 0.9600 ?
    C11 C12 . 1.384(4) ?
    C11 H11 . 0.9600 ?
    C12 H12 . 0.9600 ?
    C13 C14 . 1.388(3) ?
    C13 C18 . 1.391(3) ?
    C14 C15 . 1.389(3) ?
    C14 H14 . 0.9600 ?
    C15 C16 . 1.375(4) ?
    C15 H15 . 0.9600 ?
    C16 C17 . 1.361(4) ?
    C16 H16 . 0.9600 ?
    C17 C18 . 1.381(4) ?
    C17 H17 . 0.9600 ?
    C18 H18 . 0.9600 ?
    Cl1 C22 . 1.745(3) yes
    C19 C20 . 1.495(3) yes
    O2 C19 . 1.308(3) yes
    O2 H1 . 0.85(3) yes
    O3 C19 . 1.209(3) yes
    C20 C21 . 1.383(3) ?
    C20 C25 . 1.383(3) ?
    C21 C22 . 1.374(3) ?
    C21 H21 . 0.9600 ?
    C22 C23 . 1.366(4) ?
    C23 C24 . 1.371(5) ?
    C23 H23 . 0.9600 ?
    C24 C25 . 1.396(4) ?
    C24 H24 . 0.9600 ?
    C25 H25 . 0.9600 ?
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
    O1 P1 C1 . . 112.96(9) yes
    O1 P1 C7 . . 109.93(9) yes
    O1 P1 C13 . . 112.25(10) yes
    C1 P1 C7 . . 108.81(9) yes
    C1 P1 C13 . . 105.88(9) yes
    C7 P1 C13 . . 106.73(9) yes
    C6 C1 C2 . . 119.29(19) ?
    C2 C1 P1 . . 122.23(15) yes
    C6 C1 P1 . . 118.48(16) yes
    C3 C2 C1 . . 120.1(2) ?
    C3 C2 H2 . . 120.0 ?
    C1 C2 H2 . . 120.0 ?
    C4 C3 C2 . . 120.4(2) ?
    C4 C3 H3 . . 119.8 ?
    C2 C3 H3 . . 119.8 ?
    C3 C4 C5 . . 119.7(2) ?
    C3 C4 H4 . . 120.2 ?
    C5 C4 H4 . . 120.2 ?
    C4 C5 C6 . . 120.8(2) ?
    C4 C5 H5 . . 119.6 ?
    C6 C5 H5 . . 119.6 ?
    C5 C6 C1 . . 119.8(2) ?
    C5 C6 H6 . . 120.1 ?
    C1 C6 H6 . . 120.1 ?
    C12 C7 C8 . . 118.9(2) ?
    C8 C7 P1 . . 123.93(16) yes
    C12 C7 P1 . . 117.15(16) yes
    C7 C8 C9 . . 119.8(2) ?
    C7 C8 H8 . . 120.1 ?
    C9 C8 H8 . . 120.1 ?
    C10 C9 C8 . . 120.3(3) ?
    C10 C9 H9 . . 119.8 ?
    C8 C9 H9 . . 119.8 ?
    C11 C10 C9 . . 120.2(2) ?
    C11 C10 H10 . . 119.9 ?
    C9 C10 H10 . . 119.9 ?
    C10 C11 C12 . . 120.2(2) ?
    C10 C11 H11 . . 119.9 ?
    C12 C11 H11 . . 119.9 ?
    C7 C12 C11 . . 120.5(2) ?
    C7 C12 H12 . . 119.7 ?
    C11 C12 H12 . . 119.7 ?
    C14 C13 C18 . . 119.0(2) ?
    C14 C13 P1 . . 122.73(16) yes
    C18 C13 P1 . . 118.14(17) yes
    C13 C14 C15 . . 120.0(2) ?
    C13 C14 H14 . . 120.0 ?
    C15 C14 H14 . . 120.0 ?
    C16 C15 C14 . . 120.0(3) ?
    C16 C15 H15 . . 120.0 ?
    C14 C15 H15 . . 120.0 ?
    C17 C16 C15 . . 120.3(2) ?
    C17 C16 H16 . . 119.9 ?
    C15 C16 H16 . . 119.9 ?
    C16 C17 C18 . . 120.6(2) ?
    C16 C17 H17 . . 119.7 ?
    C18 C17 H17 . . 119.7 ?
    C17 C18 C13 . . 120.1(2) ?
    C17 C18 H18 . . 120.0 ?
    C13 C18 H18 . . 120.0 ?
    C19 O2 H1 . . 114(2) ?
    O3 C19 O2 . . 124.0(2) yes
    O3 C19 C20 . . 122.1(2) yes
    O2 C19 C20 . . 113.9(2) yes
    C21 C20 C25 . . 120.2(2) ?
    C21 C20 C19 . . 117.7(2) yes
    C25 C20 C19 . . 122.0(2) yes
    C22 C21 C20 . . 119.7(3) ?
    C22 C21 H21 . . 120.2 ?
    C20 C21 H21 . . 120.2 ?
    C23 C22 C21 . . 120.9(3) ?
    C23 C22 Cl1 . . 119.8(2) ?
    C21 C22 Cl1 . . 119.3(2) ?
    C22 C23 C24 . . 119.7(3) ?
    C22 C23 H23 . . 120.1 ?
    C24 C23 H23 . . 120.1 ?
    C23 C24 C25 . . 120.6(3) ?
    C23 C24 H24 . . 119.7 ?
    C25 C24 H24 . . 119.7 ?
    C20 C25 C24 . . 118.8(3) ?
    C20 C25 H25 . . 120.6 ?
    C24 C25 H25 . . 120.6 ?
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
    O1 P1 C1 C6 . . . . 21.2(2) yes
    C7 P1 C1 C6 . . . . -101.17(19) ?
    C13 P1 C1 C6 . . . . 144.43(18) ?
    O1 P1 C1 C2 . . . . -158.94(18) ?
    C7 P1 C1 C2 . . . . 78.7(2) ?
    C13 P1 C1 C2 . . . . -35.7(2) ?
    C6 C1 C2 C3 . . . . -0.1(3) ?
    P1 C1 C2 C3 . . . . -179.94(19) ?
    C1 C2 C3 C4 . . . . 0.0(4) ?
    C2 C3 C4 C5 . . . . -0.1(4) ?
    C3 C4 C5 C6 . . . . 0.2(4) ?
    C4 C5 C6 C1 . . . . -0.3(4) ?
    C2 C1 C6 C5 . . . . 0.2(4) ?
    P1 C1 C6 C5 . . . . -179.9(2) ?
    O1 P1 C7 C12 . . . . 33.3(2) yes
    C1 P1 C7 C12 . . . . 157.50(17) ?
    C13 P1 C7 C12 . . . . -88.66(18) ?
    O1 P1 C7 C8 . . . . -148.1(2) ?
    C1 P1 C7 C8 . . . . -23.9(2) ?
    C13 P1 C7 C8 . . . . 89.9(2) ?
    C12 C7 C8 C9 . . . . 1.0(4) ?
    P1 C7 C8 C9 . . . . -177.5(2) ?
    C7 C8 C9 C10 . . . . -0.1(5) ?
    C8 C9 C10 C11 . . . . -0.6(5) ?
    C9 C10 C11 C12 . . . . 0.3(5) ?
    C8 C7 C12 C11 . . . . -1.3(4) ?
    P1 C7 C12 C11 . . . . 177.3(2) ?
    C10 C11 C12 C7 . . . . 0.7(4) ?
    O1 P1 C13 C14 . . . . -101.20(18) ?
    C7 P1 C13 C14 . . . . 19.3(2) ?
    C1 P1 C13 C14 . . . . 135.12(17) ?
    O1 P1 C13 C18 . . . . 74.8(2) yes
    C7 P1 C13 C18 . . . . -164.68(17) ?
    C1 P1 C13 C18 . . . . -48.86(19) ?
    C18 C13 C14 C15 . . . . -0.6(3) ?
    P1 C13 C14 C15 . . . . 175.36(17) ?
    C13 C14 C15 C16 . . . . 1.1(4) ?
    C14 C15 C16 C17 . . . . -0.7(4) ?
    C15 C16 C17 C18 . . . . -0.2(4) ?
    C16 C17 C18 C13 . . . . 0.7(4) ?
    C14 C13 C18 C17 . . . . -0.3(3) ?
    P1 C13 C18 C17 . . . . -176.4(2) ?
    O3 C19 C20 C21 . . . . -1.4(3) ?
    O2 C19 C20 C21 . . . . 179.63(18) ?
    O3 C19 C20 C25 . . . . 176.6(2) yes
    O2 C19 C20 C25 . . . . -2.4(3) ?
    C25 C20 C21 C22 . . . . 0.1(3) ?
    C19 C20 C21 C22 . . . . 178.17(19) ?
    C20 C21 C22 C23 . . . . 0.4(3) ?
    C20 C21 C22 Cl1 . . . . -177.95(16) ?
    C21 C22 C23 C24 . . . . -0.7(4) ?
    Cl1 C22 C23 C24 . . . . 177.6(2) ?
    C22 C23 C24 C25 . . . . 0.5(4) ?
    C21 C20 C25 C24 . . . . -0.3(3) ?
    C19 C20 C25 C24 . . . . -178.3(2) ?
    C23 C24 C25 C20 . . . . 0.0(4) ?
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
    O2 H1 O1 . 0.85(3) 1.76(3) 2.607(2) 171(3)
