#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:16:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178428 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/49/4024980.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_4024980
loop_
_publ_author_name
'Gagik G. Melikyan'
'Ryan Spencer'
'Edwin Abedi'
_publ_section_title
;
Stereoselective Synthesis of meso-1,5-Cyclodecadiynes
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8541
_journal_page_last               8546
_journal_paper_doi               10.1021/jo901404f
_journal_volume                  74
_journal_year                    2009
_chemical_formula_moiety         'C26 H28 O4'
_chemical_formula_sum            'C26 H28 O4'
_chemical_formula_weight         404.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9575(7)
_cell_length_b                   10.1923(5)
_cell_length_c                   30.3753(15)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.79
_cell_measurement_theta_min      4.30
_cell_volume                     4321.2(4)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_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           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            35907
_diffrn_reflns_theta_full        66.28
_diffrn_reflns_theta_max         66.28
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.8959
_exptl_absorpt_correction_T_min  0.7641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.028
_refine_ls_extinction_coef       0.00093(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3655
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0550P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.0952
_reflns_number_gt                3253
_reflns_number_total             3655
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901404f_si_003.cif
_cod_data_source_block           RS_83s
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4024980
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.11482(8) 0.82676(11) 0.67413(4) 0.0292(3) Uani 1 1 d . . .
H1A H 0.1402 0.9035 0.6910 0.035 Uiso 1 1 calc R . .
C2 C 0.20531(8) 0.75153(12) 0.65508(4) 0.0302(3) Uani 1 1 d . . .
H2A H 0.2493 0.8182 0.6419 0.036 Uiso 1 1 calc R . .
C3 C 0.25552(8) 0.68992(12) 0.69254(4) 0.0322(3) Uani 1 1 d . . .
C4 C 0.28104(8) 0.63805(13) 0.72586(4) 0.0336(3) Uani 1 1 d . . .
C5 C 0.29481(9) 0.57505(15) 0.76898(4) 0.0389(3) Uani 1 1 d . . .
H5A H 0.3420 0.6256 0.7864 0.047 Uiso 1 1 calc R . .
H5B H 0.3202 0.4852 0.7648 0.047 Uiso 1 1 calc R . .
C6 C 0.19909(9) 0.56887(15) 0.79389(4) 0.0383(3) Uani 1 1 d . . .
H6A H 0.2107 0.5342 0.8239 0.046 Uiso 1 1 calc R . .
H6B H 0.1732 0.6588 0.7969 0.046 Uiso 1 1 calc R . .
C7 C 0.12453(9) 0.48265(13) 0.77097(4) 0.0345(3) Uani 1 1 d . . .
H7A H 0.1135 0.4031 0.7890 0.041 Uiso 1 1 calc R . .
H7B H 0.1503 0.4541 0.7421 0.041 Uiso 1 1 calc R . .
C8 C 0.02825(9) 0.55241(13) 0.76358(4) 0.0352(3) Uani 1 1 d . . .
H8A H -0.0189 0.4895 0.7515 0.042 Uiso 1 1 calc R . .
H8B H 0.0034 0.5854 0.7920 0.042 Uiso 1 1 calc R . .
C9 C 0.04054(8) 0.66234(12) 0.73287(4) 0.0310(3) Uani 1 1 d . . .
C10 C 0.06555(8) 0.74206(12) 0.70628(4) 0.0294(3) Uani 1 1 d . . .
C11 C 0.05154(8) 0.88249(11) 0.63803(4) 0.0287(3) Uani 1 1 d . . .
C12 C -0.03939(9) 0.83176(11) 0.62890(4) 0.0298(3) Uani 1 1 d . . .
H12A H -0.0622 0.7580 0.6449 0.036 Uiso 1 1 calc R . .
C13 C -0.09654(9) 0.88785(12) 0.59680(4) 0.0317(3) Uani 1 1 d . . .
C14 C -0.06231(9) 0.99446(12) 0.57206(4) 0.0335(3) Uani 1 1 d . . .
C15 C 0.02794(10) 1.04342(12) 0.58082(4) 0.0368(3) Uani 1 1 d . . .
H15A H 0.0519 1.1153 0.5642 0.044 Uiso 1 1 calc R . .
C16 C 0.08378(9) 0.98800(12) 0.61379(4) 0.0348(3) Uani 1 1 d . . .
H16A H 0.1454 1.0235 0.6198 0.042 Uiso 1 1 calc R . .
C17 C -0.22794(10) 0.74724(17) 0.61305(5) 0.0507(4) Uani 1 1 d . . .
H17A H -0.2925 0.7263 0.6025 0.076 Uiso 1 1 calc R . .
H17B H -0.2315 0.7779 0.6436 0.076 Uiso 1 1 calc R . .
H17C H -0.1877 0.6685 0.6116 0.076 Uiso 1 1 calc R . .
C18 C -0.09079(13) 1.15133(15) 0.51556(5) 0.0526(4) Uani 1 1 d . . .
H18A H -0.1400 1.1760 0.4941 0.079 Uiso 1 1 calc R . .
H18B H -0.0316 1.1281 0.5001 0.079 Uiso 1 1 calc R . .
H18C H -0.0785 1.2254 0.5354 0.079 Uiso 1 1 calc R . .
C19 C 0.17950(8) 0.65348(11) 0.61938(4) 0.0287(3) Uani 1 1 d . . .
C20 C 0.12157(9) 0.54504(12) 0.62926(4) 0.0314(3) Uani 1 1 d . . .
H20A H 0.1012 0.5309 0.6587 0.038 Uiso 1 1 calc R . .
C21 C 0.09393(9) 0.45878(12) 0.59680(4) 0.0349(3) Uani 1 1 d . . .
C22 C 0.12678(10) 0.47618(12) 0.55333(4) 0.0355(3) Uani 1 1 d . . .
C23 C 0.18630(9) 0.58008(13) 0.54383(4) 0.0363(3) Uani 1 1 d . . .
H23A H 0.2104 0.5912 0.5148 0.044 Uiso 1 1 calc R . .
C24 C 0.21139(9) 0.66933(12) 0.57686(4) 0.0331(3) Uani 1 1 d . . .
H24A H 0.2511 0.7421 0.5698 0.040 Uiso 1 1 calc R . .
C25 C 0.00153(12) 0.33115(15) 0.64681(5) 0.0502(4) Uani 1 1 d . . .
H25A H -0.0391 0.2527 0.6473 0.075 Uiso 1 1 calc R . .
H25B H -0.0358 0.4073 0.6565 0.075 Uiso 1 1 calc R . .
H25C H 0.0561 0.3185 0.6666 0.075 Uiso 1 1 calc R . .
C26 C 0.11590(13) 0.40901(17) 0.47834(5) 0.0549(4) Uani 1 1 d . . .
H26A H 0.0902 0.3373 0.4604 0.082 Uiso 1 1 calc R . .
H26B H 0.1854 0.4147 0.4741 0.082 Uiso 1 1 calc R . .
H26C H 0.0861 0.4919 0.4694 0.082 Uiso 1 1 calc R . .
O1 O -0.18758(6) 0.84707(10) 0.58628(3) 0.0430(3) Uani 1 1 d . . .
O2 O -0.12334(7) 1.04121(9) 0.54061(3) 0.0447(3) Uani 1 1 d . . .
O3 O 0.03532(8) 0.35272(9) 0.60339(3) 0.0484(3) Uani 1 1 d . . .
O4 O 0.09551(8) 0.38436(9) 0.52373(3) 0.0486(3) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0492 0.0322 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C1 C11 115.23(10) . . ?
C10 C1 C2 109.27(9) . . ?
C11 C1 C2 112.36(10) . . ?
C10 C1 H1A 106.5 . . ?
C11 C1 H1A 106.5 . . ?
C2 C1 H1A 106.5 . . ?
C3 C2 C19 112.52(10) . . ?
C3 C2 C1 107.59(10) . . ?
C19 C2 C1 112.94(9) . . ?
C3 C2 H2A 107.9 . . ?
C19 C2 H2A 107.9 . . ?
C1 C2 H2A 107.9 . . ?
C4 C3 C2 168.92(12) . . ?
C3 C4 C5 170.08(13) . . ?
C4 C5 C6 110.04(11) . . ?
C4 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
C4 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C7 C6 C5 113.01(11) . . ?
C7 C6 H6A 109.0 . . ?
C5 C6 H6A 109.0 . . ?
C7 C6 H6B 109.0 . . ?
C5 C6 H6B 109.0 . . ?
H6A C6 H6B 107.8 . . ?
C6 C7 C8 113.31(11) . . ?
C6 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C9 C8 C7 110.10(10) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C10 C9 C8 168.64(13) . . ?
C9 C10 C1 168.61(12) . . ?
C16 C11 C12 118.60(11) . . ?
C16 C11 C1 119.18(11) . . ?
C12 C11 C1 122.21(10) . . ?
C13 C12 C11 120.69(11) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
O1 C13 C12 124.87(11) . . ?
O1 C13 C14 115.09(11) . . ?
C12 C13 C14 120.04(11) . . ?
O2 C14 C15 125.29(12) . . ?
O2 C14 C13 115.59(11) . . ?
C15 C14 C13 119.12(12) . . ?
C14 C15 C16 120.26(12) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C11 C16 C15 121.27(12) . . ?
C11 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 109.5 . . ?
O2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C24 C19 C20 118.70(12) . . ?
C24 C19 C2 121.10(11) . . ?
C20 C19 C2 120.20(11) . . ?
C21 C20 C19 120.79(12) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
O3 C21 C20 124.52(12) . . ?
O3 C21 C22 115.50(11) . . ?
C20 C21 C22 119.99(12) . . ?
O4 C22 C23 125.50(12) . . ?
O4 C22 C21 115.19(12) . . ?
C23 C22 C21 119.31(12) . . ?
C22 C23 C24 120.08(12) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C19 C24 C23 121.06(12) . . ?
C19 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C13 O1 C17 116.79(10) . . ?
C14 O2 C18 116.60(11) . . ?
C21 O3 C25 117.18(11) . . ?
C22 O4 C26 116.72(12) . . ?
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
C1 C10 1.4738(17) . ?
C1 C11 1.5182(17) . ?
C1 C2 1.5868(16) . ?
C1 H1A 1.0000 . ?
C2 C3 1.4765(18) . ?
C2 C19 1.5179(17) . ?
C2 H2A 1.0000 . ?
C3 C4 1.1963(18) . ?
C4 C5 1.4712(19) . ?
C5 C6 1.5367(18) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.5297(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5368(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.4679(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.1977(17) . ?
C11 C16 1.3788(17) . ?
C11 C12 1.3982(17) . ?
C12 C13 1.3835(18) . ?
C12 H12A 0.9500 . ?
C13 O1 1.3745(15) . ?
C13 C14 1.4047(18) . ?
C14 O2 1.3658(16) . ?
C14 C15 1.3808(19) . ?
C15 C16 1.3890(19) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 O1 1.4190(17) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O2 1.4300(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.3757(17) . ?
C19 C20 1.4019(17) . ?
C20 C21 1.3763(18) . ?
C20 H20A 0.9500 . ?
C21 O3 1.3704(16) . ?
C21 C22 1.4091(19) . ?
C22 O4 1.3692(16) . ?
C22 C23 1.3765(19) . ?
C23 C24 1.3988(18) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 O3 1.4179(18) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 O4 1.4301(18) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
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
C10 C1 C2 C3 -44.84(12) . . . . ?
C11 C1 C2 C3 -174.05(10) . . . . ?
C10 C1 C2 C19 79.95(12) . . . . ?
C11 C1 C2 C19 -49.26(13) . . . . ?
C19 C2 C3 C4 -92.6(7) . . . . ?
C1 C2 C3 C4 32.4(7) . . . . ?
C2 C3 C4 C5 -2.4(14) . . . . ?
C3 C4 C5 C6 -3.0(9) . . . . ?
C4 C5 C6 C7 64.14(16) . . . . ?
C5 C6 C7 C8 -127.51(12) . . . . ?
C6 C7 C8 C9 64.98(14) . . . . ?
C7 C8 C9 C10 14.0(7) . . . . ?
C8 C9 C10 C1 -9.6(12) . . . . ?
C11 C1 C10 C9 149.2(6) . . . . ?
C2 C1 C10 C9 21.6(7) . . . . ?
C10 C1 C11 C16 162.97(11) . . . . ?
C2 C1 C11 C16 -70.98(14) . . . . ?
C10 C1 C11 C12 -15.96(16) . . . . ?
C2 C1 C11 C12 110.09(12) . . . . ?
C16 C11 C12 C13 -1.21(17) . . . . ?
C1 C11 C12 C13 177.73(11) . . . . ?
C11 C12 C13 O1 -178.28(11) . . . . ?
C11 C12 C13 C14 1.89(18) . . . . ?
O1 C13 C14 O2 -1.07(16) . . . . ?
C12 C13 C14 O2 178.77(11) . . . . ?
O1 C13 C14 C15 179.00(11) . . . . ?
C12 C13 C14 C15 -1.16(18) . . . . ?
O2 C14 C15 C16 179.85(12) . . . . ?
C13 C14 C15 C16 -0.23(19) . . . . ?
C12 C11 C16 C15 -0.19(18) . . . . ?
C1 C11 C16 C15 -179.16(11) . . . . ?
C14 C15 C16 C11 0.9(2) . . . . ?
C3 C2 C19 C24 -122.25(12) . . . . ?
C1 C2 C19 C24 115.69(12) . . . . ?
C3 C2 C19 C20 58.33(14) . . . . ?
C1 C2 C19 C20 -63.73(14) . . . . ?
C24 C19 C20 C21 -2.51(18) . . . . ?
C2 C19 C20 C21 176.93(11) . . . . ?
C19 C20 C21 O3 -178.06(12) . . . . ?
C19 C20 C21 C22 2.36(19) . . . . ?
O3 C21 C22 O4 -0.06(17) . . . . ?
C20 C21 C22 O4 179.56(11) . . . . ?
O3 C21 C22 C23 -179.77(11) . . . . ?
C20 C21 C22 C23 -0.16(19) . . . . ?
O4 C22 C23 C24 178.47(12) . . . . ?
C21 C22 C23 C24 -1.85(19) . . . . ?
C20 C19 C24 C23 0.48(18) . . . . ?
C2 C19 C24 C23 -178.95(11) . . . . ?
C22 C23 C24 C19 1.70(19) . . . . ?
C12 C13 O1 C17 5.50(18) . . . . ?
C14 C13 O1 C17 -174.67(12) . . . . ?
C15 C14 O2 C18 -1.22(19) . . . . ?
C13 C14 O2 C18 178.86(12) . . . . ?
C20 C21 O3 C25 -0.20(19) . . . . ?
C22 C21 O3 C25 179.39(12) . . . . ?
C23 C22 O4 C26 -8.98(19) . . . . ?
C21 C22 O4 C26 171.32(12) . . . . ?
