#------------------------------------------------------------------------------
#$Date: 2024-11-15 01:08:52 +0200 (Fri, 15 Nov 2024) $
#$Revision: 295917 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/31/1573167.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_1573167
loop_
_publ_author_name
'Cen, Mengjie'
'Ma, Xinyue'
'Yang, Xi'
'Zhang, Shanshan'
'Liu, Long'
'Szostak, Michal'
'Chen, Tieqiao'
_publ_section_title
;
 Site-Selective Decarbonylative [4+2] Annulation of Carboxylic Acids with
 Terminal Alkynes by C--C/C--H Activation Strategy and Cluster Catalysis
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D4SC05429F
_journal_year                    2024
_chemical_formula_sum            'C32 H22 O2'
_chemical_formula_weight         438.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_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
_audit_update_record
;
2023-11-29 deposited with the CCDC.	2024-11-11 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 118.405(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2726(11)
_cell_length_b                   23.866(2)
_cell_length_c                   10.2720(11)
_cell_measurement_reflns_used    2642
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.382
_cell_measurement_theta_min      2.41
_cell_volume                     2215.2(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      298(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0675
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10651
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.9661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3891
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0670P)²+0.4803P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                2426
_reflns_number_total             3891
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4sc05429f2.cif
_cod_data_source_block           230519f
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        2215.3(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1573167
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_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
O1 O 0.23860(18) 0.05977(7) 0.3335(2) 0.0391(5) Uani 1 1 d . . .
O2 O 0.2067(2) -0.07690(8) 0.0925(3) 0.0639(6) Uani 1 1 d . . .
C1 C 0.3493(3) 0.04606(11) 0.3032(3) 0.0366(6) Uani 1 1 d . . .
C2 C 0.3415(3) 0.00219(11) 0.2193(3) 0.0410(7) Uani 1 1 d . . .
C3 C 0.2163(3) -0.03508(11) 0.1651(3) 0.0454(7) Uani 1 1 d . . .
C4 C 0.0983(3) -0.01887(10) 0.1969(3) 0.0379(6) Uani 1 1 d . . .
C5 C 0.1123(3) 0.02884(10) 0.2768(3) 0.0343(6) Uani 1 1 d . . .
C6 C 0.0014(3) 0.04927(11) 0.3030(3) 0.0360(6) Uani 1 1 d . . .
C7 C -0.1258(3) 0.01852(12) 0.2489(3) 0.0461(7) Uani 1 1 d . . .
H7 H -0.2036 0.0312 0.2635 0.055 Uiso 1 1 calc R . .
C8 C -0.1416(3) -0.03108(12) 0.1727(3) 0.0506(8) Uani 1 1 d . . .
H8 H -0.2279 -0.0521 0.1400 0.061 Uiso 1 1 calc R . .
C9 C -0.0317(3) -0.04905(12) 0.1459(3) 0.0464(7) Uani 1 1 d . . .
H9 H -0.0437 -0.0819 0.0928 0.056 Uiso 1 1 calc R . .
C10 C 0.4682(3) 0.08713(11) 0.3733(3) 0.0382(7) Uani 1 1 d . . .
C11 C 0.4337(3) 0.14242(12) 0.3809(3) 0.0493(8) Uani 1 1 d . . .
H11 H 0.3354 0.1530 0.3449 0.059 Uiso 1 1 calc R . .
C12 C 0.5432(4) 0.18174(14) 0.4409(4) 0.0624(9) Uani 1 1 d . . .
H12 H 0.5184 0.2190 0.4441 0.075 Uiso 1 1 calc R . .
C13 C 0.6867(4) 0.16732(17) 0.4956(4) 0.0663(10) Uani 1 1 d . . .
H13 H 0.7603 0.1946 0.5333 0.080 Uiso 1 1 calc R . .
C14 C 0.7226(3) 0.11255(17) 0.4949(3) 0.0613(9) Uani 1 1 d . . .
H14 H 0.8216 0.1022 0.5361 0.074 Uiso 1 1 calc R . .
C15 C 0.6152(3) 0.07247(14) 0.4345(3) 0.0514(8) Uani 1 1 d . . .
H15 H 0.6414 0.0352 0.4347 0.062 Uiso 1 1 calc R . .
C16 C 0.4565(3) -0.01011(14) 0.1734(4) 0.0653(10) Uani 1 1 d . . .
H16A H 0.5000 0.0244 0.1648 0.098 Uiso 1 1 calc R . .
H16B H 0.4115 -0.0290 0.0796 0.098 Uiso 1 1 calc R . .
H16C H 0.5318 -0.0336 0.2462 0.098 Uiso 1 1 calc R . .
C17 C -0.0784(3) 0.14580(11) 0.3087(3) 0.0367(6) Uani 1 1 d . . .
H17 H -0.1553 0.1402 0.2134 0.044 Uiso 1 1 calc R . .
C18 C 0.0179(3) 0.10358(11) 0.3787(3) 0.0325(6) Uani 1 1 d . . .
C19 C 0.1318(3) 0.11247(11) 0.5228(3) 0.0370(6) Uani 1 1 d . . .
H19 H 0.1992 0.0838 0.5704 0.044 Uiso 1 1 calc R . .
C20 C 0.1473(3) 0.16164(10) 0.5958(3) 0.0333(6) Uani 1 1 d . . .
C21 C 0.0493(3) 0.20630(11) 0.5221(3) 0.0338(6) Uani 1 1 d . . .
C22 C -0.0641(3) 0.19759(11) 0.3770(3) 0.0355(6) Uani 1 1 d . . .
C23 C -0.1618(3) 0.24208(12) 0.3026(3) 0.0463(7) Uani 1 1 d . . .
H23 H -0.2371 0.2367 0.2063 0.056 Uiso 1 1 calc R . .
C24 C -0.1478(3) 0.29236(12) 0.3684(3) 0.0514(8) Uani 1 1 d . . .
H24 H -0.2135 0.3212 0.3181 0.062 Uiso 1 1 calc R . .
C25 C -0.0353(3) 0.30070(12) 0.5112(3) 0.0480(8) Uani 1 1 d . . .
H25 H -0.0254 0.3355 0.5558 0.058 Uiso 1 1 calc R . .
C26 C 0.0604(3) 0.25931(11) 0.5870(3) 0.0417(7) Uani 1 1 d . . .
H26 H 0.1346 0.2658 0.6832 0.050 Uiso 1 1 calc R . .
C27 C 0.2653(3) 0.16617(10) 0.7510(3) 0.0355(6) Uani 1 1 d . . .
C28 C 0.2328(3) 0.17911(12) 0.8632(3) 0.0451(7) Uani 1 1 d . . .
H28 H 0.1365 0.1888 0.8404 0.054 Uiso 1 1 calc R . .
C29 C 0.3406(3) 0.17787(13) 1.0074(3) 0.0532(8) Uani 1 1 d . . .
H29 H 0.3169 0.1864 1.0820 0.064 Uiso 1 1 calc R . .
C30 C 0.4825(3) 0.16425(13) 1.0434(3) 0.0537(8) Uani 1 1 d . . .
H30 H 0.5554 0.1630 1.1419 0.064 Uiso 1 1 calc R . .
C31 C 0.5164(3) 0.15248(13) 0.9338(3) 0.0533(8) Uani 1 1 d . . .
H31 H 0.6132 0.1434 0.9574 0.064 Uiso 1 1 calc R . .
C32 C 0.4090(3) 0.15379(11) 0.7885(3) 0.0435(7) Uani 1 1 d . . .
H32 H 0.4341 0.1462 0.7145 0.052 Uiso 1 1 calc R . .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C5 120.3(2) . . ?
C2 C1 O1 122.6(2) . . ?
C2 C1 C10 128.7(2) . . ?
O1 C1 C10 108.7(2) . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 C16 123.0(3) . . ?
C3 C2 C16 116.8(2) . . ?
O2 C3 C2 122.7(3) . . ?
O2 C3 C4 121.5(3) . . ?
C2 C3 C4 115.8(2) . . ?
C5 C4 C9 117.9(2) . . ?
C5 C4 C3 119.7(2) . . ?
C9 C4 C3 122.4(2) . . ?
O1 C5 C4 121.0(2) . . ?
O1 C5 C6 115.7(2) . . ?
C4 C5 C6 123.3(2) . . ?
C7 C6 C5 116.8(2) . . ?
C7 C6 C18 122.2(2) . . ?
C5 C6 C18 120.9(2) . . ?
C6 C7 C8 121.4(3) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 120.4(3) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C15 C10 C11 118.2(3) . . ?
C15 C10 C1 122.2(3) . . ?
C11 C10 C1 119.6(2) . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 121.0(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C14 119.2(3) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C14 C15 C10 120.2(3) . . ?
C14 C15 H15 119.9 . . ?
C10 C15 H15 119.9 . . ?
C2 C16 H16A 109.5 . . ?
C2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 121.1(2) . . ?
C18 C17 H17 119.4 . . ?
C22 C17 H17 119.4 . . ?
C17 C18 C19 118.7(2) . . ?
C17 C18 C6 120.0(2) . . ?
C19 C18 C6 121.2(2) . . ?
C20 C19 C18 122.3(2) . . ?
C20 C19 H19 118.9 . . ?
C18 C19 H19 118.9 . . ?
C19 C20 C21 119.2(2) . . ?
C19 C20 C27 118.6(2) . . ?
C21 C20 C27 122.2(2) . . ?
C22 C21 C26 118.4(2) . . ?
C22 C21 C20 118.5(2) . . ?
C26 C21 C20 123.1(2) . . ?
C17 C22 C21 120.1(2) . . ?
C17 C22 C23 121.1(2) . . ?
C21 C22 C23 118.8(2) . . ?
C24 C23 C22 121.2(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 121.2(3) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C21 120.8(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C32 C27 C28 118.0(2) . . ?
C32 C27 C20 120.7(2) . . ?
C28 C27 C20 121.2(2) . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.2(3) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 120.5(3) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 H31 119.8 . . ?
C27 C32 C31 120.9(3) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
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
O1 C1 1.354(3) . ?
O1 C5 1.360(3) . ?
O2 C3 1.221(3) . ?
C1 C2 1.334(4) . ?
C1 C10 1.461(4) . ?
C2 C3 1.440(4) . ?
C2 C16 1.495(4) . ?
C3 C4 1.451(4) . ?
C4 C5 1.370(4) . ?
C4 C9 1.382(3) . ?
C5 C6 1.378(3) . ?
C6 C7 1.366(3) . ?
C6 C18 1.479(4) . ?
C7 C8 1.385(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.353(4) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C15 1.376(4) . ?
C10 C11 1.378(4) . ?
C11 C12 1.366(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.349(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.359(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.366(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.354(3) . ?
C17 C22 1.394(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(3) . ?
C19 C20 1.361(3) . ?
C19 H19 0.9300 . ?
C20 C21 1.413(3) . ?
C20 C27 1.477(3) . ?
C21 C22 1.403(3) . ?
C21 C26 1.409(4) . ?
C22 C23 1.410(3) . ?
C23 C24 1.351(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.349(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.369(3) . ?
C27 C28 1.379(4) . ?
C28 C29 1.364(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.362(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.356(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.371(4) . ?
C31 H31 0.9300 . ?
C32 H32 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 O1 C1 C2 -0.7(4) . . . . ?
C5 O1 C1 C10 178.0(2) . . . . ?
O1 C1 C2 C3 -4.2(4) . . . . ?
C10 C1 C2 C3 177.4(3) . . . . ?
O1 C1 C2 C16 174.0(3) . . . . ?
C10 C1 C2 C16 -4.4(5) . . . . ?
C1 C2 C3 O2 -177.3(3) . . . . ?
C16 C2 C3 O2 4.4(4) . . . . ?
C1 C2 C3 C4 5.0(4) . . . . ?
C16 C2 C3 C4 -173.3(3) . . . . ?
O2 C3 C4 C5 -179.0(3) . . . . ?
C2 C3 C4 C5 -1.2(4) . . . . ?
O2 C3 C4 C9 -0.9(4) . . . . ?
C2 C3 C4 C9 176.9(3) . . . . ?
C1 O1 C5 C4 4.6(4) . . . . ?
C1 O1 C5 C6 -174.3(2) . . . . ?
C9 C4 C5 O1 178.3(2) . . . . ?
C3 C4 C5 O1 -3.5(4) . . . . ?
C9 C4 C5 C6 -2.8(4) . . . . ?
C3 C4 C5 C6 175.3(2) . . . . ?
O1 C5 C6 C7 -179.1(2) . . . . ?
C4 C5 C6 C7 2.0(4) . . . . ?
O1 C5 C6 C18 4.3(4) . . . . ?
C4 C5 C6 C18 -174.6(2) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C18 C6 C7 C8 177.2(3) . . . . ?
C6 C7 C8 C9 -2.4(4) . . . . ?
C7 C8 C9 C4 1.5(4) . . . . ?
C5 C4 C9 C8 1.0(4) . . . . ?
C3 C4 C9 C8 -177.1(3) . . . . ?
C2 C1 C10 C15 -37.9(4) . . . . ?
O1 C1 C10 C15 143.5(3) . . . . ?
C2 C1 C10 C11 142.9(3) . . . . ?
O1 C1 C10 C11 -35.7(3) . . . . ?
C15 C10 C11 C12 3.4(4) . . . . ?
C1 C10 C11 C12 -177.5(3) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C11 C12 C13 C14 -2.1(5) . . . . ?
C12 C13 C14 C15 2.6(5) . . . . ?
C13 C14 C15 C10 -0.1(5) . . . . ?
C11 C10 C15 C14 -2.9(4) . . . . ?
C1 C10 C15 C14 178.0(3) . . . . ?
C22 C17 C18 C19 0.9(4) . . . . ?
C22 C17 C18 C6 -179.2(2) . . . . ?
C7 C6 C18 C17 -57.0(4) . . . . ?
C5 C6 C18 C17 119.4(3) . . . . ?
C7 C6 C18 C19 122.8(3) . . . . ?
C5 C6 C18 C19 -60.7(3) . . . . ?
C17 C18 C19 C20 1.3(4) . . . . ?
C6 C18 C19 C20 -178.6(2) . . . . ?
C18 C19 C20 C21 -2.8(4) . . . . ?
C18 C19 C20 C27 176.4(2) . . . . ?
C19 C20 C21 C22 2.1(3) . . . . ?
C27 C20 C21 C22 -177.0(2) . . . . ?
C19 C20 C21 C26 -177.6(2) . . . . ?
C27 C20 C21 C26 3.3(4) . . . . ?
C18 C17 C22 C21 -1.5(4) . . . . ?
C18 C17 C22 C23 178.1(2) . . . . ?
C26 C21 C22 C17 179.7(2) . . . . ?
C20 C21 C22 C17 0.0(3) . . . . ?
C26 C21 C22 C23 0.0(3) . . . . ?
C20 C21 C22 C23 -179.7(2) . . . . ?
C17 C22 C23 C24 -179.8(3) . . . . ?
C21 C22 C23 C24 -0.1(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C25 C26 C21 0.6(4) . . . . ?
C22 C21 C26 C25 -0.3(4) . . . . ?
C20 C21 C26 C25 179.4(2) . . . . ?
C19 C20 C27 C32 53.7(3) . . . . ?
C21 C20 C27 C32 -127.2(3) . . . . ?
C19 C20 C27 C28 -121.7(3) . . . . ?
C21 C20 C27 C28 57.4(4) . . . . ?
C32 C27 C28 C29 -1.9(4) . . . . ?
C20 C27 C28 C29 173.6(3) . . . . ?
C27 C28 C29 C30 0.5(5) . . . . ?
C28 C29 C30 C31 0.8(5) . . . . ?
C29 C30 C31 C32 -0.5(5) . . . . ?
C28 C27 C32 C31 2.1(4) . . . . ?
C20 C27 C32 C31 -173.4(3) . . . . ?
C30 C31 C32 C27 -1.0(5) . . . . ?
