#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/17/7151743.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_7151743
loop_
_publ_author_name
'Li, Wenjun'
'Wu, Wenbin'
'Yu, Feng'
'Huang, Huicai'
'Liang, Xinmiao'
'Ye, Jinxing'
_publ_section_title
;
 Catalytic asymmetric Michael addition with curcumin derivative.
;
_journal_issue                   7
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2505
_journal_page_last               2511
_journal_paper_doi               10.1039/c0ob00757a
_journal_volume                  9
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C27 H22 Br N O4'
_chemical_formula_weight         504.37
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 100.037(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4962(10)
_cell_length_b                   14.702(3)
_cell_length_c                   14.657(3)
_cell_measurement_reflns_used    2023
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      41.957
_cell_measurement_theta_min      5.542
_cell_volume                     1166.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6407
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3343
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.412
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.041(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4047
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0791P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1467
_reflns_number_gt                2742
_reflns_number_total             4047
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob00757a.txt
_cod_data_source_block           cd201205
_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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1166.3(4)
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7151743
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Br1 Br -0.10668(12) 0.31854(6) 0.61437(4) 0.0784(3) Uani 1 1 d . . .
N1 N 0.1773(11) 0.5704(4) 0.9630(3) 0.0541(13) Uani 1 1 d . . .
O1 O 0.8169(8) 0.2999(4) 0.9067(3) 0.0708(14) Uani 1 1 d . A .
O2 O 0.7742(9) 0.3605(3) 1.0951(3) 0.0685(13) Uani 1 1 d . A .
O3 O -0.0178(11) 0.6009(4) 0.9734(4) 0.0930(18) Uani 1 1 d . . .
O4 O 0.3406(11) 0.6163(3) 0.9419(4) 0.0802(15) Uani 1 1 d . . .
C1 C 0.4245(10) 0.4301(4) 0.9348(4) 0.0400(12) Uani 1 1 d . . .
H1 H 0.5793 0.4623 0.9577 0.048 Uiso 1 1 calc R . .
C2 C 0.2208(11) 0.4712(4) 0.9822(4) 0.0496(14) Uani 1 1 d . . .
H2A H 0.0678 0.4385 0.9614 0.060 Uiso 1 1 calc R . .
H2B H 0.2656 0.4624 1.0486 0.060 Uiso 1 1 calc R . .
C3 C 0.4534(9) 0.3312(4) 0.9682(3) 0.0428(12) Uani 1 1 d . A .
H3 H 0.2890 0.3035 0.9615 0.051 Uiso 1 1 calc R . .
C4 C 0.6098(12) 0.2761(4) 0.9107(4) 0.0528(15) Uani 1 1 d . . .
C5 C 0.433(3) 0.1945(10) 0.8677(9) 0.044(3) Uani 0.60 1 d P A 1
H5 H 0.2956 0.1749 0.8913 0.053 Uiso 0.60 1 calc PR A 1
C6 C 0.510(3) 0.1570(9) 0.7919(10) 0.057(3) Uani 0.60 1 d P A 1
H6 H 0.6554 0.1722 0.7715 0.068 Uiso 0.60 1 calc PR A 1
C6' C 0.347(5) 0.1617(13) 0.8276(14) 0.068(7) Uani 0.40 1 d PD A 2
H6' H 0.2204 0.1693 0.8613 0.081 Uiso 0.40 1 calc PR A 2
C5' C 0.536(4) 0.2081(12) 0.8444(14) 0.040(4) Uani 0.40 1 d P A 2
H5' H 0.6510 0.1959 0.8063 0.048 Uiso 0.40 1 calc PR A 2
C7 C 0.5743(10) 0.3269(5) 1.0696(3) 0.0520(13) Uani 1 1 d . . .
C8 C 0.4160(11) 0.2855(4) 1.1326(4) 0.0588(16) Uani 1 1 d D A .
H8 H 0.2708 0.2562 1.1060 0.071 Uiso 1 1 calc R . .
C9 C 0.4710(12) 0.2885(4) 1.2207(4) 0.0601(17) Uani 1 1 d D . .
H9 H 0.6153 0.3197 1.2446 0.072 Uiso 1 1 calc R A .
C10 C 0.3709(11) 0.4380(4) 0.8293(4) 0.0416(14) Uani 1 1 d . . .
C11 C 0.1763(10) 0.3895(4) 0.7779(4) 0.0460(13) Uani 1 1 d . . .
H11 H 0.0700 0.3554 0.8072 0.055 Uiso 1 1 calc R . .
C12 C 0.1449(10) 0.3933(4) 0.6828(4) 0.0515(14) Uani 1 1 d . . .
C13 C 0.2947(12) 0.4417(5) 0.6360(4) 0.0588(16) Uani 1 1 d . . .
H13 H 0.2707 0.4420 0.5716 0.071 Uiso 1 1 calc R . .
C14 C 0.4858(12) 0.4907(5) 0.6889(4) 0.0625(17) Uani 1 1 d . . .
H14 H 0.5907 0.5252 0.6593 0.075 Uiso 1 1 calc R . .
C15 C 0.5221(11) 0.4891(5) 0.7836(5) 0.0493(16) Uani 1 1 d . . .
H15 H 0.6500 0.5228 0.8174 0.059 Uiso 1 1 calc R . .
C16 C 0.325(2) 0.0877(6) 0.7459(8) 0.111(4) Uani 1 1 d D . .
C17 C 0.131(2) 0.0394(6) 0.7701(6) 0.103(3) Uani 1 1 d . A .
H17 H 0.0781 0.0525 0.8255 0.124 Uiso 1 1 calc R . .
C18 C 0.0139(18) -0.0279(6) 0.7135(7) 0.089(3) Uani 1 1 d . . .
H18 H -0.1124 -0.0615 0.7319 0.107 Uiso 1 1 calc R A .
C19 C 0.0832(18) -0.0450(6) 0.6310(7) 0.091(3) Uani 1 1 d . A .
H19 H 0.0022 -0.0898 0.5925 0.109 Uiso 1 1 calc R . .
C20 C 0.268(2) 0.0023(7) 0.6043(7) 0.102(3) Uani 1 1 d . . .
H20 H 0.3108 -0.0087 0.5467 0.122 Uiso 1 1 calc R A .
C21 C 0.393(2) 0.0670(8) 0.6622(10) 0.128(4) Uani 1 1 d . A .
H21 H 0.5262 0.0972 0.6445 0.153 Uiso 1 1 calc R . .
C22 C 0.3384(11) 0.2498(4) 1.2887(5) 0.0549(16) Uani 1 1 d . A .
C23 C 0.4299(13) 0.2579(5) 1.3821(5) 0.0709(19) Uani 1 1 d . . .
H23 H 0.5773 0.2891 1.4010 0.085 Uiso 1 1 calc R A .
C24 C 0.3113(15) 0.2218(6) 1.4468(5) 0.079(2) Uani 1 1 d . A .
H24 H 0.3767 0.2292 1.5093 0.095 Uiso 1 1 calc R . .
C25 C 0.0964(14) 0.1746(5) 1.4215(6) 0.072(2) Uani 1 1 d . . .
H25 H 0.0166 0.1494 1.4665 0.086 Uiso 1 1 calc R A .
C26 C -0.0020(14) 0.1645(5) 1.3285(5) 0.066(2) Uani 1 1 d . A .
H26 H -0.1478 0.1320 1.3109 0.079 Uiso 1 1 calc R . .
C27 C 0.1138(12) 0.2020(5) 1.2626(5) 0.0601(17) Uani 1 1 d . . .
H27 H 0.0449 0.1961 1.2003 0.072 Uiso 1 1 calc R A .
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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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
O3 N1 O4 123.1(6) . . ?
O3 N1 C2 117.3(6) . . ?
O4 N1 C2 119.5(5) . . ?
C10 C1 C3 112.7(4) . . ?
C10 C1 C2 113.6(5) . . ?
C3 C1 C2 105.7(4) . . ?
C10 C1 H1 108.2 . . ?
C3 C1 H1 108.2 . . ?
C2 C1 H1 108.2 . . ?
N1 C2 C1 113.7(5) . . ?
N1 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C7 C3 C1 110.8(5) . . ?
C7 C3 C4 108.9(4) . . ?
C1 C3 C4 111.2(4) . . ?
C7 C3 H3 108.6 . . ?
C1 C3 H3 108.6 . . ?
C4 C3 H3 108.6 . . ?
O1 C4 C5' 109.5(11) . . ?
O1 C4 C3 119.9(6) . . ?
C5' C4 C3 129.4(11) . . ?
O1 C4 C5 135.4(7) . . ?
C5' C4 C5 27.4(8) . . ?
C3 C4 C5 104.6(7) . . ?
C6 C5 C4 111.7(14) . . ?
C6 C5 H5 124.1 . . ?
C4 C5 H5 124.1 . . ?
C5 C6 C16 110.9(13) . . ?
C5 C6 H6 124.5 . . ?
C16 C6 H6 124.5 . . ?
C5' C6' C16 118(2) . . ?
C5' C6' H6' 120.8 . . ?
C16 C6' H6' 120.8 . . ?
C6' C5' C4 132(2) . . ?
C6' C5' H5' 114.2 . . ?
C4 C5' H5' 114.2 . . ?
O2 C7 C8 124.7(5) . . ?
O2 C7 C3 120.5(5) . . ?
C8 C7 C3 114.6(5) . . ?
C9 C8 C7 123.2(6) . . ?
C9 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
C8 C9 C22 128.6(7) . . ?
C8 C9 H9 115.7 . . ?
C22 C9 H9 115.7 . . ?
C15 C10 C11 119.1(5) . . ?
C15 C10 C1 120.5(5) . . ?
C11 C10 C1 120.2(5) . . ?
C12 C11 C10 118.5(5) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
C13 C12 C11 123.5(6) . . ?
C13 C12 Br1 118.9(4) . . ?
C11 C12 Br1 117.4(5) . . ?
C12 C13 C14 117.0(5) . . ?
C12 C13 H13 121.5 . . ?
C14 C13 H13 121.5 . . ?
C15 C14 C13 121.2(6) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C10 120.7(6) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.6 . . ?
C21 C16 C17 117.2(9) . . ?
C21 C16 C6 106.4(12) . . ?
C17 C16 C6 136.1(12) . . ?
C21 C16 C6' 144.7(14) . . ?
C17 C16 C6' 96.8(13) . . ?
C6 C16 C6' 41.6(10) . . ?
C18 C17 C16 121.1(10) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.8(10) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C20 C19 C18 120.6(9) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.0(11) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 121.2(11) . . ?
C16 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C23 C22 C27 117.5(6) . . ?
C23 C22 C9 120.6(6) . . ?
C27 C22 C9 122.0(6) . . ?
C24 C23 C22 121.8(7) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C25 120.7(7) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.5(7) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.3(7) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C22 120.2(7) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
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
Br1 C12 1.908(6) . ?
N1 O3 1.197(7) . ?
N1 O4 1.205(7) . ?
N1 C2 1.496(8) . ?
O1 C4 1.202(7) . ?
O2 C7 1.203(7) . ?
C1 C10 1.527(7) . ?
C1 C3 1.533(8) . ?
C1 C2 1.540(8) . ?
C1 H1 0.9800 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C7 1.519(7) . ?
C3 C4 1.536(8) . ?
C3 H3 0.9800 . ?
C4 C5' 1.404(19) . ?
C4 C5 1.603(18) . ?
C5 C6 1.37(2) . ?
C5 H5 0.9300 . ?
C6 C16 1.510(18) . ?
C6 H6 0.9300 . ?
C6' C5' 1.23(3) . ?
C6' C16 1.607(17) . ?
C6' H6' 0.9300 . ?
C5' H5' 0.9300 . ?
C7 C8 1.504(8) . ?
C8 C9 1.275(8) . ?
C8 H8 0.9300 . ?
C9 C22 1.449(8) . ?
C9 H9 0.9300 . ?
C10 C15 1.378(8) . ?
C10 C11 1.392(8) . ?
C11 C12 1.377(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.360(9) . ?
C13 C14 1.393(9) . ?
C13 H13 0.9300 . ?
C14 C15 1.367(9) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C21 1.376(17) . ?
C16 C17 1.380(16) . ?
C17 C18 1.376(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.353(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.343(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(15) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.379(10) . ?
C22 C27 1.415(10) . ?
C23 C24 1.350(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.364(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(11) . ?
C25 H25 0.9300 . ?
C26 C27 1.362(10) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11 O1 0.93 2.33 3.240(7) 165.7 1_455
C3 H3 O1 0.98 2.58 3.488(7) 154.1 1_455
C2 H2A O1 0.97 2.51 3.411(8) 154.1 1_455
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
O3 N1 C2 C1 158.7(6) . . . . ?
O4 N1 C2 C1 -24.2(7) . . . . ?
C10 C1 C2 N1 -59.9(7) . . . . ?
C3 C1 C2 N1 176.0(4) . . . . ?
C10 C1 C3 C7 164.3(5) . . . . ?
C2 C1 C3 C7 -71.1(5) . . . . ?
C10 C1 C3 C4 43.1(6) . . . . ?
C2 C1 C3 C4 167.7(4) . . . . ?
C7 C3 C4 O1 -64.2(7) . . . . ?
C1 C3 C4 O1 58.2(7) . . . . ?
C7 C3 C4 C5' 129.6(12) . . . . ?
C1 C3 C4 C5' -108.1(12) . . . . ?
C7 C3 C4 C5 116.1(7) . . . . ?
C1 C3 C4 C5 -121.5(6) . . . . ?
O1 C4 C5 C6 -19.8(15) . . . . ?
C5' C4 C5 C6 2.8(17) . . . . ?
C3 C4 C5 C6 159.9(9) . . . . ?
C4 C5 C6 C16 -173.5(8) . . . . ?
C16 C6' C5' C4 -179.2(14) . . . . ?
O1 C4 C5' C6' 176(2) . . . . ?
C3 C4 C5' C6' -17(3) . . . . ?
C5 C4 C5' C6' 12.3(18) . . . . ?
C1 C3 C7 O2 -57.6(7) . . . . ?
C4 C3 C7 O2 65.0(8) . . . . ?
C1 C3 C7 C8 117.6(6) . . . . ?
C4 C3 C7 C8 -119.8(6) . . . . ?
O2 C7 C8 C9 5.8(11) . . . . ?
C3 C7 C8 C9 -169.2(6) . . . . ?
C7 C8 C9 C22 -178.4(6) . . . . ?
C3 C1 C10 C15 -123.5(6) . . . . ?
C2 C1 C10 C15 116.3(6) . . . . ?
C3 C1 C10 C11 53.0(7) . . . . ?
C2 C1 C10 C11 -67.2(7) . . . . ?
C15 C10 C11 C12 1.1(9) . . . . ?
C1 C10 C11 C12 -175.4(5) . . . . ?
C10 C11 C12 C13 0.2(9) . . . . ?
C10 C11 C12 Br1 175.1(4) . . . . ?
C11 C12 C13 C14 -1.2(10) . . . . ?
Br1 C12 C13 C14 -176.0(5) . . . . ?
C12 C13 C14 C15 0.8(10) . . . . ?
C13 C14 C15 C10 0.5(10) . . . . ?
C11 C10 C15 C14 -1.5(9) . . . . ?
C1 C10 C15 C14 175.0(6) . . . . ?
C5 C6 C16 C21 168.9(10) . . . . ?
C5 C6 C16 C17 -16.6(18) . . . . ?
C5 C6 C16 C6' 7.1(14) . . . . ?
C5' C6' C16 C21 -30(3) . . . . ?
C5' C6' C16 C17 164.5(18) . . . . ?
C5' C6' C16 C6 0.8(14) . . . . ?
C21 C16 C17 C18 1.4(15) . . . . ?
C6 C16 C17 C18 -172.7(10) . . . . ?
C6' C16 C17 C18 171.7(11) . . . . ?
C16 C17 C18 C19 -2.6(14) . . . . ?
C17 C18 C19 C20 1.0(13) . . . . ?
C18 C19 C20 C21 1.9(14) . . . . ?
C17 C16 C21 C20 1.5(15) . . . . ?
C6 C16 C21 C20 177.2(9) . . . . ?
C6' C16 C21 C20 -161.7(17) . . . . ?
C19 C20 C21 C16 -3.2(15) . . . . ?
C8 C9 C22 C23 178.3(7) . . . . ?
C8 C9 C22 C27 -1.2(11) . . . . ?
C27 C22 C23 C24 0.0(10) . . . . ?
C9 C22 C23 C24 -179.4(7) . . . . ?
C22 C23 C24 C25 0.9(12) . . . . ?
C23 C24 C25 C26 -0.7(12) . . . . ?
C24 C25 C26 C27 -0.5(11) . . . . ?
C25 C26 C27 C22 1.4(11) . . . . ?
C23 C22 C27 C26 -1.2(10) . . . . ?
C9 C22 C27 C26 178.3(6) . . . . ?
loop_
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1 PubChem 53348919
