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#$Date: 2025-08-20 18:06:18 +0200 (Wed 20 de Aug de 2025) $
#$Revision: 301834 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/02/4120231.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_4120231
loop_
_publ_author_name
'Shu-Yan Yu'
'Hao Zhang'
'Yang Gao'
'Lei Mo'
'Shaozhong Wang'
'Zhu-Jun Yao'
_publ_section_title
;
 Asymmetric Cascade Annulation Based on Enantioselective Oxa-Diels-Alder
 Cycloaddition of in Situ Generated Isochromenyliums by Cooperative Binary
 Catalysis of Pd(OAc)2 and (S)-Trip
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11402
_journal_page_last               11407
_journal_paper_doi               10.1021/ja405764p
_journal_volume                  135
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         '2(C33 H28 O7), C H2 Cl2 '
_chemical_formula_sum            'C67 H58 Cl2 O14'
_chemical_formula_weight         1158.03
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 21'
_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            4
_cell_length_a                   15.563(3)
_cell_length_b                   21.504(4)
_cell_length_c                   17.424(4)
_cell_measurement_reflns_used    9975
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      66.92
_cell_measurement_theta_min      2.54
_cell_volume                     5831(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0245
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13530
_diffrn_reflns_theta_full        66.92
_diffrn_reflns_theta_max         66.92
_diffrn_reflns_theta_min         3.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_description       column
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.230
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(2)
_refine_ls_extinction_coef       0.00045(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5014
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0384
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0643P)²+1.7540P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1117
_reflns_number_gt                4889
_reflns_number_total             5014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja405764p_si_006.cif
_cod_data_source_block           134
_cod_database_code               4120231
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, 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
Cl1 Cl 0.55017(7) 0.98123(5) 0.92039(5) 0.1131(3) Uani 1 1 d . . .
O1 O 0.71613(14) 0.70510(9) 0.61853(10) 0.0797(5) Uani 1 1 d . . .
O2 O 0.85781(10) 0.57941(6) 0.83952(8) 0.0532(3) Uani 1 1 d . . .
O3 O 0.86601(12) 0.35812(6) 0.75872(10) 0.0646(4) Uani 1 1 d . . .
O4 O 0.75342(13) 0.34424(7) 0.64679(9) 0.0693(4) Uani 1 1 d . A .
O5 O 0.66774(14) 0.44502(11) 0.58704(13) 0.0940(7) Uani 1 1 d DU . .
O6 O 0.51570(10) 0.58853(8) 0.88609(10) 0.0693(4) Uani 1 1 d . . .
O7 O 0.49644(10) 0.69361(7) 0.86582(10) 0.0652(4) Uani 1 1 d . . .
C1 C 0.77938(13) 0.72196(8) 0.74110(12) 0.0476(4) Uani 1 1 d . . .
H1A H 0.7832 0.7604 0.7711 0.057 Uiso 1 1 calc R . .
C2 C 0.86842(13) 0.68998(9) 0.74360(12) 0.0499(4) Uani 1 1 d . . .
H2A H 0.9089 0.7135 0.7118 0.060 Uiso 1 1 calc R . .
C3 C 0.86051(13) 0.62427(9) 0.71251(12) 0.0506(4) Uani 1 1 d . . .
H3A H 0.9171 0.6062 0.7060 0.061 Uiso 1 1 calc R . .
H3B H 0.8321 0.6249 0.6629 0.061 Uiso 1 1 calc R . .
C4 C 0.80827(13) 0.58571(9) 0.76921(11) 0.0477(4) Uani 1 1 d . . .
C5 C 0.72361(12) 0.61797(8) 0.78984(11) 0.0446(4) Uani 1 1 d . . .
C6 C 0.65923(13) 0.58232(9) 0.82605(12) 0.0494(4) Uani 1 1 d . . .
H6A H 0.6665 0.5400 0.8347 0.059 Uiso 1 1 calc R . .
C7 C 0.58576(13) 0.61228(9) 0.84796(12) 0.0506(4) Uani 1 1 d . . .
C8 C 0.57389(12) 0.67493(9) 0.83577(11) 0.0495(4) Uani 1 1 d . . .
C9 C 0.63466(13) 0.71067(9) 0.80080(12) 0.0503(4) Uani 1 1 d . . .
H9A H 0.6258 0.7529 0.7926 0.060 Uiso 1 1 calc R . .
C10 C 0.71141(12) 0.68137(8) 0.77754(11) 0.0442(4) Uani 1 1 d . . .
C11 C 0.90178(12) 0.68727(9) 0.82521(12) 0.0510(4) Uani 1 1 d . . .
C12 C 0.94080(14) 0.73866(11) 0.85957(14) 0.0623(5) Uani 1 1 d . . .
H12A H 0.9447 0.7758 0.8324 0.075 Uiso 1 1 calc R . .
C13 C 0.97374(17) 0.73561(13) 0.93286(16) 0.0736(7) Uani 1 1 d . . .
H13A H 1.0000 0.7702 0.9548 0.088 Uiso 1 1 calc R . .
C14 C 0.96732(18) 0.68077(14) 0.97323(15) 0.0739(7) Uani 1 1 d . . .
H14A H 0.9899 0.6783 1.0225 0.089 Uiso 1 1 calc R . .
C15 C 0.92783(15) 0.62955(12) 0.94149(14) 0.0642(6) Uani 1 1 d . . .
H15A H 0.9232 0.5929 0.9695 0.077 Uiso 1 1 calc R . .
C16 C 0.89494(13) 0.63271(9) 0.86756(13) 0.0518(5) Uani 1 1 d . . .
C17 C 0.75734(14) 0.73954(10) 0.65874(13) 0.0553(5) Uani 1 1 d . . .
C18 C 0.79174(15) 0.79958(11) 0.62715(13) 0.0587(5) Uani 1 1 d . . .
C19 C 0.7679(2) 0.81614(14) 0.55312(15) 0.0775(7) Uani 1 1 d . . .
H19A H 0.7323 0.7902 0.5246 0.093 Uiso 1 1 calc R . .
C20 C 0.7972(3) 0.87125(18) 0.5221(2) 0.1037(11) Uani 1 1 d . . .
H20A H 0.7807 0.8824 0.4727 0.124 Uiso 1 1 calc R . .
C21 C 0.8501(3) 0.90956(18) 0.5628(2) 0.1122(13) Uani 1 1 d . . .
H21A H 0.8704 0.9461 0.5408 0.135 Uiso 1 1 calc R . .
C22 C 0.8734(2) 0.89419(14) 0.6362(2) 0.0932(9) Uani 1 1 d . . .
H22A H 0.9087 0.9206 0.6643 0.112 Uiso 1 1 calc R . .
C23 C 0.84408(17) 0.83900(11) 0.66849(17) 0.0700(6) Uani 1 1 d . . .
H23A H 0.8599 0.8286 0.7183 0.084 Uiso 1 1 calc R . .
C24 C 0.79428(12) 0.52039(9) 0.73822(12) 0.0489(4) Uani 1 1 d . A .
C25 C 0.83822(12) 0.46979(9) 0.76717(11) 0.0472(4) Uani 1 1 d . . .
H25A H 0.8762 0.4748 0.8079 0.057 Uiso 1 1 calc R . .
C26 C 0.82542(13) 0.41113(9) 0.73507(11) 0.0482(4) Uani 1 1 d . A .
C27 C 0.76852(14) 0.40312(9) 0.67446(11) 0.0516(4) Uani 1 1 d . . .
C28 C 0.72335(15) 0.45431(10) 0.64689(13) 0.0582(5) Uani 1 1 d D A .
C29 C 0.73725(15) 0.51253(10) 0.67801(13) 0.0603(5) Uani 1 1 d . . .
H29A H 0.7081 0.5467 0.6583 0.072 Uiso 1 1 calc R A .
C30 C 0.45314(16) 0.63735(12) 0.88451(18) 0.0724(7) Uani 1 1 d . . .
H30A H 0.4094 0.6284 0.8464 0.087 Uiso 1 1 calc R . .
H30B H 0.4255 0.6411 0.9342 0.087 Uiso 1 1 calc R . .
C31 C 0.91732(18) 0.36108(11) 0.82557(15) 0.0705(6) Uani 1 1 d . . .
H31A H 0.9420 0.3209 0.8355 0.106 Uiso 1 1 calc R . .
H31B H 0.8824 0.3733 0.8684 0.106 Uiso 1 1 calc R . .
H31C H 0.9624 0.3909 0.8182 0.106 Uiso 1 1 calc R . .
C32 C 0.7845(3) 0.33179(15) 0.57257(19) 0.1069(12) Uani 1 1 d . . .
H32A H 0.7711 0.2896 0.5589 0.160 Uiso 1 1 calc R A .
H32B H 0.8456 0.3377 0.5715 0.160 Uiso 1 1 calc R . .
H32C H 0.7578 0.3596 0.5366 0.160 Uiso 1 1 calc R . .
C33 C 0.5874(4) 0.4315(3) 0.6044(4) 0.101(2) Uani 0.592(9) 1 d PDU A 1
H33A H 0.5545 0.4275 0.5581 0.152 Uiso 0.592(9) 1 calc PR A 1
H33B H 0.5637 0.4642 0.6354 0.152 Uiso 0.592(9) 1 calc PR A 1
H33C H 0.5856 0.3931 0.6324 0.152 Uiso 0.592(9) 1 calc PR A 1
C33A C 0.6016(5) 0.4788(4) 0.5725(4) 0.079(3) Uani 0.408(9) 1 d PDU A 2
H33D H 0.5729 0.4630 0.5277 0.118 Uiso 0.408(9) 1 calc PR A 2
H33E H 0.6194 0.5209 0.5633 0.118 Uiso 0.408(9) 1 calc PR A 2
H33F H 0.5630 0.4777 0.6154 0.118 Uiso 0.408(9) 1 calc PR A 2
C1' C 0.6076(4) 1.0000 1.0000 0.217(6) Uani 1 2 d S . .
H1'A H 0.6440 1.0346 0.9876 0.260 Uiso 1 1 d R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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
C16 O2 C4 116.44(15) . .
C26 O3 C31 118.16(16) . .
C27 O4 C32 116.1(2) . .
C33A O5 C33 53.9(4) . .
C33A O5 C28 125.0(4) . .
C33 O5 C28 117.1(4) . .
C7 O6 C30 104.92(16) . .
C8 O7 C30 104.73(16) . .
C10 C1 C17 112.43(17) . .
C10 C1 C2 110.99(15) . .
C17 C1 C2 109.78(16) . .
C10 C1 H1A 107.8 . .
C17 C1 H1A 107.8 . .
C2 C1 H1A 107.8 . .
C11 C2 C3 109.08(16) . .
C11 C2 C1 110.51(16) . .
C3 C2 C1 109.32(16) . .
C11 C2 H2A 109.3 . .
C3 C2 H2A 109.3 . .
C1 C2 H2A 109.3 . .
C2 C3 C4 108.56(16) . .
C2 C3 H3A 110.0 . .
C4 C3 H3A 110.0 . .
C2 C3 H3B 110.0 . .
C4 C3 H3B 110.0 . .
H3A C3 H3B 108.4 . .
O2 C4 C24 106.81(14) . .
O2 C4 C3 108.29(16) . .
C24 C4 C3 110.40(16) . .
O2 C4 C5 107.49(14) . .
C24 C4 C5 112.25(16) . .
C3 C4 C5 111.38(15) . .
C10 C5 C6 120.26(18) . .
C10 C5 C4 121.63(18) . .
C6 C5 C4 118.02(17) . .
C7 C6 C5 117.58(17) . .
C7 C6 H6A 121.2 . .
C5 C6 H6A 121.2 . .
C6 C7 O6 128.55(19) . .
C6 C7 C8 122.04(19) . .
O6 C7 C8 109.37(18) . .
C9 C8 O7 127.91(18) . .
C9 C8 C7 121.87(18) . .
O7 C8 C7 110.18(18) . .
C8 C9 C10 117.68(17) . .
C8 C9 H9A 121.2 . .
C10 C9 H9A 121.2 . .
C5 C10 C9 120.57(18) . .
C5 C10 C1 122.31(17) . .
C9 C10 C1 117.11(16) . .
C16 C11 C12 118.3(2) . .
C16 C11 C2 120.30(17) . .
C12 C11 C2 121.4(2) . .
C13 C12 C11 121.5(2) . .
C13 C12 H12A 119.3 . .
C11 C12 H12A 119.3 . .
C14 C13 C12 119.2(2) . .
C14 C13 H13A 120.4 . .
C12 C13 H13A 120.4 . .
C13 C14 C15 120.8(2) . .
C13 C14 H14A 119.6 . .
C15 C14 H14A 119.6 . .
C14 C15 C16 119.9(2) . .
C14 C15 H15A 120.1 . .
C16 C15 H15A 120.1 . .
O2 C16 C15 116.39(19) . .
O2 C16 C11 123.21(18) . .
C15 C16 C11 120.39(19) . .
O1 C17 C18 120.3(2) . .
O1 C17 C1 121.0(2) . .
C18 C17 C1 118.57(19) . .
C23 C18 C19 119.1(2) . .
C23 C18 C17 123.2(2) . .
C19 C18 C17 117.7(2) . .
C20 C19 C18 119.7(3) . .
C20 C19 H19A 120.1 . .
C18 C19 H19A 120.1 . .
C21 C20 C19 121.0(3) . .
C21 C20 H20A 119.5 . .
C19 C20 H20A 119.5 . .
C20 C21 C22 120.0(3) . .
C20 C21 H21A 120.0 . .
C22 C21 H21A 120.0 . .
C21 C22 C23 119.9(3) . .
C21 C22 H22A 120.1 . .
C23 C22 H22A 120.1 . .
C18 C23 C22 120.4(3) . .
C18 C23 H23A 119.8 . .
C22 C23 H23A 119.8 . .
C25 C24 C29 119.87(17) . .
C25 C24 C4 121.84(17) . .
C29 C24 C4 118.28(17) . .
C24 C25 C26 119.72(18) . .
C24 C25 H25A 120.1 . .
C26 C25 H25A 120.1 . .
O3 C26 C27 114.86(16) . .
O3 C26 C25 124.58(18) . .
C27 C26 C25 120.56(17) . .
O4 C27 C26 119.33(19) . .
O4 C27 C28 121.39(19) . .
C26 C27 C28 119.11(17) . .
O5 C28 C29 122.0(2) . .
O5 C28 C27 117.8(2) . .
C29 C28 C27 120.1(2) . .
C28 C29 C24 120.57(19) . .
C28 C29 H29A 119.7 . .
C24 C29 H29A 119.7 . .
O7 C30 O6 107.80(18) . .
O7 C30 H30A 110.1 . .
O6 C30 H30A 110.1 . .
O7 C30 H30B 110.1 . .
O6 C30 H30B 110.1 . .
H30A C30 H30B 108.5 . .
O3 C31 H31A 109.5 . .
O3 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O3 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O4 C32 H32A 109.5 . .
O4 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O4 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O5 C33 H33A 109.5 . .
O5 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
O5 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O5 C33A H33D 109.5 . .
O5 C33A H33E 109.5 . .
H33D C33A H33E 109.5 . .
O5 C33A H33F 109.5 . .
H33D C33A H33F 109.5 . .
H33E C33A H33F 109.5 . .
Cl1 C1' Cl1 116.6(4) . 4_577
Cl1 C1' H1'A 108.1 . .
Cl1 C1' H1'A 108.1 4_577 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 C1' 1.698(3) .
O1 C17 1.204(3) .
O2 C16 1.373(2) .
O2 C4 1.454(2) .
O3 C26 1.367(2) .
O3 C31 1.414(3) .
O4 C27 1.375(2) .
O4 C32 1.406(4) .
O5 C33A 1.285(7) .
O5 C33 1.319(6) .
O5 C28 1.370(3) .
O6 C7 1.375(3) .
O6 C30 1.432(3) .
O7 C8 1.374(2) .
O7 C30 1.423(3) .
C1 C10 1.511(3) .
C1 C17 1.523(3) .
C1 C2 1.548(3) .
C1 H1A 0.9800 .
C2 C11 1.515(3) .
C2 C3 1.518(3) .
C2 H2A 0.9800 .
C3 C4 1.525(3) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C4 C24 1.520(2) .
C4 C5 1.532(3) .
C5 C10 1.393(2) .
C5 C6 1.410(3) .
C6 C7 1.367(3) .
C6 H6A 0.9300 .
C7 C8 1.376(3) .
C8 C9 1.362(3) .
C9 C10 1.410(3) .
C9 H9A 0.9300 .
C11 C16 1.390(3) .
C11 C12 1.396(3) .
C12 C13 1.378(4) .
C12 H12A 0.9300 .
C13 C14 1.377(4) .
C13 H13A 0.9300 .
C14 C15 1.377(4) .
C14 H14A 0.9300 .
C15 C16 1.388(3) .
C15 H15A 0.9300 .
C17 C18 1.502(3) .
C18 C23 1.379(4) .
C18 C19 1.389(4) .
C19 C20 1.380(4) .
C19 H19A 0.9300 .
C20 C21 1.364(6) .
C20 H20A 0.9300 .
C21 C22 1.369(5) .
C21 H21A 0.9300 .
C22 C23 1.391(4) .
C22 H22A 0.9300 .
C23 H23A 0.9300 .
C24 C25 1.381(3) .
C24 C29 1.385(3) .
C25 C26 1.394(3) .
C25 H25A 0.9300 .
C26 C27 1.389(3) .
C27 C28 1.392(3) .
C28 C29 1.381(3) .
C29 H29A 0.9300 .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C33A H33D 0.9600 .
C33A H33E 0.9600 .
C33A H33F 0.9600 .
C1' Cl1 1.698(3) 4_577
C1' H1'A 0.9600 .
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
C10 C1 C2 C11 -69.78(19)
C17 C1 C2 C11 165.31(16)
C10 C1 C2 C3 50.3(2)
C17 C1 C2 C3 -74.6(2)
C11 C2 C3 C4 52.1(2)
C1 C2 C3 C4 -68.8(2)
C16 O2 C4 C24 165.20(16)
C16 O2 C4 C3 46.3(2)
C16 O2 C4 C5 -74.1(2)
C2 C3 C4 O2 -66.65(19)
C2 C3 C4 C24 176.75(16)
C2 C3 C4 C5 51.3(2)
O2 C4 C5 C10 99.6(2)
C24 C4 C5 C10 -143.24(19)
C3 C4 C5 C10 -18.9(3)
O2 C4 C5 C6 -76.8(2)
C24 C4 C5 C6 40.3(2)
C3 C4 C5 C6 164.71(17)
C10 C5 C6 C7 0.1(3)
C4 C5 C6 C7 176.56(18)
C5 C6 C7 O6 -177.6(2)
C5 C6 C7 C8 -0.1(3)
C30 O6 C7 C6 -172.0(2)
C30 O6 C7 C8 10.2(3)
C30 O7 C8 C9 171.5(2)
C30 O7 C8 C7 -10.7(3)
C6 C7 C8 C9 0.3(3)
O6 C7 C8 C9 178.24(19)
C6 C7 C8 O7 -177.63(19)
O6 C7 C8 O7 0.3(2)
O7 C8 C9 C10 177.12(19)
C7 C8 C9 C10 -0.4(3)
C6 C5 C10 C9 -0.2(3)
C4 C5 C10 C9 -176.56(17)
C6 C5 C10 C1 178.20(18)
C4 C5 C10 C1 1.9(3)
C8 C9 C10 C5 0.4(3)
C8 C9 C10 C1 -178.12(18)
C17 C1 C10 C5 105.9(2)
C2 C1 C10 C5 -17.5(3)
C17 C1 C10 C9 -75.6(2)
C2 C1 C10 C9 161.00(17)
C3 C2 C11 C16 -19.9(2)
C1 C2 C11 C16 100.3(2)
C3 C2 C11 C12 159.35(19)
C1 C2 C11 C12 -80.4(2)
C16 C11 C12 C13 1.5(3)
C2 C11 C12 C13 -177.8(2)
C11 C12 C13 C14 -0.5(4)
C12 C13 C14 C15 -0.6(4)
C13 C14 C15 C16 0.8(4)
C4 O2 C16 C15 167.95(17)
C4 O2 C16 C11 -13.3(3)
C14 C15 C16 O2 179.0(2)
C14 C15 C16 C11 0.1(3)
C12 C11 C16 O2 180.00(18)
C2 C11 C16 O2 -0.7(3)
C12 C11 C16 C15 -1.3(3)
C2 C11 C16 C15 178.01(18)
C10 C1 C17 O1 -30.8(3)
C2 C1 C17 O1 93.2(2)
C10 C1 C17 C18 152.09(17)
C2 C1 C17 C18 -83.8(2)
O1 C17 C18 C23 -175.5(2)
C1 C17 C18 C23 1.6(3)
O1 C17 C18 C19 5.7(3)
C1 C17 C18 C19 -177.2(2)
C23 C18 C19 C20 0.5(4)
C17 C18 C19 C20 179.3(3)
C18 C19 C20 C21 0.6(5)
C19 C20 C21 C22 -1.4(6)
C20 C21 C22 C23 1.0(6)
C19 C18 C23 C22 -0.8(4)
C17 C18 C23 C22 -179.5(3)
C21 C22 C23 C18 0.0(5)
O2 C4 C24 C25 -11.7(2)
C3 C4 C24 C25 105.8(2)
C5 C4 C24 C25 -129.25(19)
O2 C4 C24 C29 169.95(18)
C3 C4 C24 C29 -72.5(2)
C5 C4 C24 C29 52.4(2)
C29 C24 C25 C26 0.6(3)
C4 C24 C25 C26 -177.77(18)
C31 O3 C26 C27 -172.9(2)
C31 O3 C26 C25 7.4(3)
C24 C25 C26 O3 179.39(19)
C24 C25 C26 C27 -0.3(3)
C32 O4 C27 C26 -111.6(3)
C32 O4 C27 C28 73.2(4)
O3 C26 C27 O4 4.0(3)
C25 C26 C27 O4 -176.31(19)
O3 C26 C27 C28 179.3(2)
C25 C26 C27 C28 -1.0(3)
C33A O5 C28 C29 -27.9(6)
C33 O5 C28 C29 -91.2(5)
C33A O5 C28 C27 154.2(5)
C33 O5 C28 C27 90.9(4)
O4 C27 C28 O5 -4.8(3)
C26 C27 C28 O5 179.9(2)
O4 C27 C28 C29 177.3(2)
C26 C27 C28 C29 2.0(3)
O5 C28 C29 C24 -179.6(2)
C27 C28 C29 C24 -1.8(4)
C25 C24 C29 C28 0.5(3)
C4 C24 C29 C28 178.9(2)
C8 O7 C30 O6 16.9(3)
C7 O6 C30 O7 -16.8(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139122340
