#------------------------------------------------------------------------------
#$Date: 2025-08-21 03:34:05 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301843 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/80/4518045.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_4518045
loop_
_publ_author_name
'Gissot, Arnaud'
'Massip, Stéphane'
'Barthélémy, Philippe'
_publ_section_title
;
 Intramolecular Michael Additions in Uridine Derivatives: Isolation of the
 Labile 5′O-C6 Cyclonucleoside
;
_journal_issue                   38
_journal_name_full               'ACS Omega'
_journal_page_first              24746
_journal_page_last               24753
_journal_paper_doi               10.1021/acsomega.0c03348
_journal_volume                  5
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_sum            'C12 H16 N2 O5 S'
_chemical_formula_weight         300.32
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-11 deposited with the CCDC.	2020-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                70.359(3)
_cell_angle_beta                 87.896(3)
_cell_angle_gamma                80.916(3)
_cell_formula_units_Z            2
_cell_length_a                   5.6074(2)
_cell_length_b                   10.9990(4)
_cell_length_c                   11.5162(4)
_cell_measurement_reflns_used    13776
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.16
_cell_measurement_theta_min      4.06
_cell_volume                     660.45(4)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43'
_computing_data_collection       'CrystalClear-SM Expert 2.1 (Rigaku, 2013)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku PILATUS conversion'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16635
_diffrn_reflns_point_group_measured_fraction_full 0.896
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.356
_diffrn_reflns_theta_min         4.077
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    2.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       prism
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details
;
 Flack x determined using 2002 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4671
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0591P)²+0.2251P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.800
_reflns_Friedel_fraction_max     0.781
_reflns_number_gt                4629
_reflns_number_total             4671
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao0c03348_si_004.cif
_cod_data_source_block           ag348
_cod_depositor_comments
;
'Adding full bibliography for 4518045--4518047.cif.

2025-07-29
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C24 H32 N4 O10 S2'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     600.65
_cod_database_code               4518045
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.795
_shelx_estimated_absorpt_t_max   0.931
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
loop_
_space_group_symop_operation_xyz
'x, y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5839(6) 0.2397(3) 0.6381(2) 0.0344(6) Uani 1 1 d . . . . .
C2 C 0.3693(7) 0.3186(3) 0.6060(3) 0.0341(7) Uani 1 1 d . . . . .
N3 N 0.2294(6) 0.3031(3) 0.5167(2) 0.0349(6) Uani 1 1 d . . . . .
H3 H 0.0850 0.3505 0.5010 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2961(8) 0.2204(3) 0.4506(3) 0.0412(8) Uani 1 1 d . . . . .
C5 C 0.5562(8) 0.1619(4) 0.4652(3) 0.0471(9) Uani 1 1 d . . . . .
H5A H 0.6496 0.2226 0.4045 0.057 Uiso 1 1 calc R U . . .
H5B H 0.5760 0.0798 0.4457 0.057 Uiso 1 1 calc R U . . .
C6 C 0.6623(8) 0.1320(3) 0.5931(3) 0.0405(8) Uani 1 1 d . . . . .
H6 H 0.8421 0.1227 0.5861 0.049 Uiso 1 1 calc R U . . .
S7 S 0.58793(17) -0.02193(8) 0.70336(8) 0.0455(2) Uani 1 1 d . . . . .
C8 C 0.8609(8) -0.0686(4) 0.7983(4) 0.0461(9) Uani 1 1 d . . . . .
H8A H 0.8522 -0.1537 0.8633 0.055 Uiso 1 1 calc R U . . .
H8B H 1.0007 -0.0814 0.7463 0.055 Uiso 1 1 calc R U . . .
C9 C 0.9071(7) 0.0288(3) 0.8597(3) 0.0370(7) Uani 1 1 d . . . . .
H9 H 1.0624 -0.0057 0.9079 0.044 Uiso 1 1 calc R U . . .
O10 O 0.9287(5) 0.1549(2) 0.7690(2) 0.0367(5) Uani 1 1 d . . . . .
C11 C 0.7035(7) 0.2373(3) 0.7518(3) 0.0331(7) Uani 1 1 d . . . . .
H11 H 0.7310 0.3278 0.7421 0.040 Uiso 1 1 calc R U . . .
O12 O 0.2944(5) 0.4017(2) 0.6547(2) 0.0376(5) Uani 1 1 d . . . . .
O13 O 0.1515(6) 0.2028(3) 0.3830(3) 0.0503(7) Uani 1 1 d . . . . .
C14 C 0.7105(7) 0.0572(3) 0.9456(3) 0.0374(7) Uani 1 1 d . . . . .
H14 H 0.6119 -0.0152 0.9761 0.045 Uiso 1 1 calc R U . . .
O15 O 0.8049(5) 0.0861(2) 1.0450(2) 0.0454(7) Uani 1 1 d . . . . .
C16 C 0.7342(7) 0.2221(4) 1.0288(3) 0.0397(8) Uani 1 1 d . . . . .
O17 O 0.5378(5) 0.2667(2) 0.9435(2) 0.0383(6) Uani 1 1 d . . . . .
C18 C 0.5558(7) 0.1863(3) 0.8687(3) 0.0330(7) Uani 1 1 d . . . . .
H18 H 0.3930 0.1719 0.8483 0.040 Uiso 1 1 calc R U . . .
C19 C 0.9441(8) 0.2959(4) 0.9787(4) 0.0472(9) Uani 1 1 d . . . . .
H19A H 1.0779 0.2635 1.0390 0.071 Uiso 1 1 calc R U . . .
H19B H 0.9975 0.2822 0.9014 0.071 Uiso 1 1 calc R U . . .
H19C H 0.8920 0.3893 0.9634 0.071 Uiso 1 1 calc R U . . .
C20 C 0.6467(9) 0.2372(5) 1.1496(4) 0.0548(11) Uani 1 1 d . . . . .
H20A H 0.7807 0.2067 1.2098 0.082 Uiso 1 1 calc R U . . .
H20B H 0.5860 0.3294 1.1367 0.082 Uiso 1 1 calc R U . . .
H20C H 0.5166 0.1853 1.1805 0.082 Uiso 1 1 calc R U . . .
N21 N 0.5376(5) 0.6634(3) 0.4465(2) 0.0338(6) Uani 1 1 d . . . . .
C22 C 0.7226(7) 0.5682(3) 0.5015(3) 0.0327(7) Uani 1 1 d . . . . .
N23 N 0.8064(6) 0.5606(3) 0.6161(2) 0.0340(6) Uani 1 1 d . . . . .
H23 H 0.9394 0.5060 0.6461 0.041 Uiso 1 1 calc R U . . .
C24 C 0.6955(7) 0.6329(3) 0.6861(3) 0.0377(8) Uani 1 1 d . . . . .
C25 C 0.4448(8) 0.6974(3) 0.6434(3) 0.0404(8) Uani 1 1 d . . . . .
H25A H 0.3933 0.7654 0.6816 0.048 Uiso 1 1 calc R U . . .
H25B H 0.3340 0.6318 0.6710 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4259(7) 0.7600(3) 0.5028(3) 0.0361(7) Uani 1 1 d . . . . .
H26 H 0.5129 0.8374 0.4761 0.043 Uiso 1 1 calc R U . . .
S27 S 0.10650(15) 0.81351(8) 0.46157(7) 0.0386(2) Uani 1 1 d . . . . .
C28 C 0.1183(7) 0.9345(3) 0.3100(3) 0.0403(8) Uani 1 1 d . . . . .
H28A H -0.0481 0.9776 0.2819 0.048 Uiso 1 1 calc R U . . .
H28B H 0.2098 1.0021 0.3161 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2348(7) 0.8782(3) 0.2145(3) 0.0359(7) Uani 1 1 d . . . . .
H29 H 0.2261 0.9491 0.1324 0.043 Uiso 1 1 calc R U . . .
O30 O 0.4846(4) 0.8247(2) 0.2479(2) 0.0359(5) Uani 1 1 d . . . . .
C31 C 0.5045(7) 0.6898(3) 0.3134(3) 0.0351(7) Uani 1 1 d . . . . .
H31 H 0.6526 0.6456 0.2844 0.042 Uiso 1 1 calc R U . . .
O32 O 0.8216(5) 0.4905(2) 0.4520(2) 0.0386(5) Uani 1 1 d . . . . .
O33 O 0.7946(6) 0.6345(3) 0.7779(2) 0.0461(6) Uani 1 1 d . . . . .
C34 C 0.1178(7) 0.7667(4) 0.2040(3) 0.0379(8) Uani 1 1 d . . . . .
H34 H -0.0497 0.7679 0.2370 0.045 Uiso 1 1 calc R U . . .
O35 O 0.1257(5) 0.7641(3) 0.0805(2) 0.0472(7) Uani 1 1 d . . . . .
C36 C 0.1979(7) 0.6318(4) 0.0872(3) 0.0430(9) Uani 1 1 d . . . . .
O37 O 0.3687(5) 0.5803(2) 0.1881(2) 0.0420(6) Uani 1 1 d . . . . .
C38 C 0.2882(7) 0.6424(3) 0.2768(3) 0.0358(7) Uani 1 1 d . . . . .
H38 H 0.2091 0.5846 0.3491 0.043 Uiso 1 1 calc R U . . .
C39 C 0.3247(9) 0.6298(5) -0.0295(4) 0.0566(12) Uani 1 1 d . . . . .
H39A H 0.3753 0.5391 -0.0259 0.085 Uiso 1 1 calc R U . . .
H39B H 0.2145 0.6755 -0.1002 0.085 Uiso 1 1 calc R U . . .
H39C H 0.4670 0.6736 -0.0386 0.085 Uiso 1 1 calc R U . . .
C40 C -0.0087(10) 0.5535(5) 0.1148(5) 0.0626(13) Uani 1 1 d . . . . .
H40A H 0.0513 0.4636 0.1183 0.094 Uiso 1 1 calc R U . . .
H40B H -0.0784 0.5529 0.1943 0.094 Uiso 1 1 calc R U . . .
H40C H -0.1329 0.5932 0.0497 0.094 Uiso 1 1 calc R U . . .
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'
N N 0.0311 0.0180 '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'
S S 0.3331 0.5567 '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
C2 N1 C6 123.1(3) . . ?
C2 N1 C11 116.6(3) . . ?
C6 N1 C11 117.4(3) . . ?
O12 C2 N1 122.2(3) . . ?
O12 C2 N3 119.8(3) . . ?
N1 C2 N3 117.9(3) . . ?
C4 N3 C2 125.8(3) . . ?
O13 C4 N3 121.2(4) . . ?
O13 C4 C5 124.8(3) . . ?
N3 C4 C5 113.9(3) . . ?
C4 C5 C6 114.5(3) . . ?
N1 C6 C5 110.3(3) . . ?
N1 C6 S7 110.7(2) . . ?
C5 C6 S7 112.4(3) . . ?
C8 S7 C6 97.84(19) . . ?
C9 C8 S7 115.2(3) . . ?
O10 C9 C14 105.1(3) . . ?
O10 C9 C8 111.3(3) . . ?
C14 C9 C8 115.2(3) . . ?
C11 O10 C9 109.7(3) . . ?
O10 C11 N1 109.3(3) . . ?
O10 C11 C18 107.6(2) . . ?
N1 C11 C18 113.3(3) . . ?
O15 C14 C9 112.2(3) . . ?
O15 C14 C18 104.4(3) . . ?
C9 C14 C18 105.3(3) . . ?
C14 O15 C16 109.8(2) . . ?
O17 C16 O15 106.0(3) . . ?
O17 C16 C20 108.4(3) . . ?
O15 C16 C20 109.7(3) . . ?
O17 C16 C19 110.8(3) . . ?
O15 C16 C19 109.9(3) . . ?
C20 C16 C19 112.0(3) . . ?
C16 O17 C18 108.7(3) . . ?
O17 C18 C11 112.9(3) . . ?
O17 C18 C14 104.9(2) . . ?
C11 C18 C14 104.3(3) . . ?
C22 N21 C26 122.3(3) . . ?
C22 N21 C31 115.2(3) . . ?
C26 N21 C31 119.9(3) . . ?
O32 C22 N21 122.2(3) . . ?
O32 C22 N23 119.3(3) . . ?
N21 C22 N23 118.5(3) . . ?
C24 N23 C22 124.5(3) . . ?
O33 C24 N23 121.1(4) . . ?
O33 C24 C25 125.1(3) . . ?
N23 C24 C25 113.7(3) . . ?
C24 C25 C26 111.9(3) . . ?
N21 C26 C25 108.9(3) . . ?
N21 C26 S27 112.0(2) . . ?
C25 C26 S27 107.5(3) . . ?
C28 S27 C26 101.87(18) . . ?
C29 C28 S27 113.6(2) . . ?
O30 C29 C28 110.0(3) . . ?
O30 C29 C34 106.0(3) . . ?
C28 C29 C34 113.1(3) . . ?
C31 O30 C29 109.5(3) . . ?
O30 C31 N21 110.6(3) . . ?
O30 C31 C38 107.4(3) . . ?
N21 C31 C38 116.0(3) . . ?
O35 C34 C29 111.4(3) . . ?
O35 C34 C38 103.9(3) . . ?
C29 C34 C38 104.7(3) . . ?
C36 O35 C34 107.4(3) . . ?
O35 C36 O37 103.7(3) . . ?
O35 C36 C39 108.8(4) . . ?
O37 C36 C39 109.1(3) . . ?
O35 C36 C40 113.0(4) . . ?
O37 C36 C40 109.2(4) . . ?
C39 C36 C40 112.6(3) . . ?
C38 O37 C36 107.0(3) . . ?
O37 C38 C31 107.3(3) . . ?
O37 C38 C34 104.9(3) . . ?
C31 C38 C34 105.4(3) . . ?
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
N1 C2 1.351(5) . ?
N1 C6 1.447(4) . ?
N1 C11 1.483(4) . ?
C2 O12 1.237(4) . ?
C2 N3 1.387(4) . ?
N3 C4 1.373(4) . ?
C4 O13 1.224(5) . ?
C4 C5 1.489(6) . ?
C5 C6 1.520(5) . ?
C6 S7 1.842(4) . ?
S7 C8 1.816(4) . ?
C8 C9 1.525(5) . ?
C9 O10 1.449(4) . ?
C9 C14 1.520(5) . ?
O10 C11 1.411(4) . ?
C11 C18 1.540(5) . ?
C14 O15 1.426(4) . ?
C14 C18 1.541(5) . ?
O15 C16 1.435(4) . ?
C16 O17 1.415(4) . ?
C16 C20 1.510(5) . ?
C16 C19 1.521(6) . ?
O17 C18 1.418(4) . ?
N21 C22 1.354(4) . ?
N21 C26 1.472(4) . ?
N21 C31 1.473(4) . ?
C22 O32 1.231(4) . ?
C22 N23 1.388(4) . ?
N23 C24 1.381(4) . ?
C24 O33 1.220(4) . ?
C24 C25 1.491(6) . ?
C25 C26 1.532(5) . ?
C26 S27 1.823(4) . ?
S27 C28 1.811(4) . ?
C28 C29 1.515(5) . ?
C29 O30 1.444(4) . ?
C29 C34 1.520(5) . ?
O30 C31 1.409(4) . ?
C31 C38 1.519(5) . ?
C34 O35 1.431(4) . ?
C34 C38 1.537(5) . ?
O35 C36 1.424(5) . ?
C36 O37 1.434(4) . ?
C36 C39 1.502(6) . ?
C36 C40 1.513(7) . ?
O37 C38 1.432(4) . ?
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
C6 N1 C2 O12 172.6(3) . . . . ?
C11 N1 C2 O12 12.3(5) . . . . ?
C6 N1 C2 N3 -6.4(5) . . . . ?
C11 N1 C2 N3 -166.7(3) . . . . ?
O12 C2 N3 C4 176.1(3) . . . . ?
N1 C2 N3 C4 -4.9(5) . . . . ?
C2 N3 C4 O13 172.1(3) . . . . ?
C2 N3 C4 C5 -10.5(5) . . . . ?
O13 C4 C5 C6 -147.6(4) . . . . ?
N3 C4 C5 C6 35.2(5) . . . . ?
C2 N1 C6 C5 30.2(5) . . . . ?
C11 N1 C6 C5 -169.7(3) . . . . ?
C2 N1 C6 S7 -94.8(3) . . . . ?
C11 N1 C6 S7 65.3(4) . . . . ?
C4 C5 C6 N1 -43.8(5) . . . . ?
C4 C5 C6 S7 80.3(4) . . . . ?
N1 C6 S7 C8 -87.9(3) . . . . ?
C5 C6 S7 C8 148.3(3) . . . . ?
C6 S7 C8 C9 59.6(3) . . . . ?
S7 C8 C9 O10 -59.9(4) . . . . ?
S7 C8 C9 C14 59.6(4) . . . . ?
C14 C9 O10 C11 -30.0(3) . . . . ?
C8 C9 O10 C11 95.3(4) . . . . ?
C9 O10 C11 N1 -100.2(3) . . . . ?
C9 O10 C11 C18 23.2(3) . . . . ?
C2 N1 C11 O10 -177.5(3) . . . . ?
C6 N1 C11 O10 21.1(4) . . . . ?
C2 N1 C11 C18 62.6(4) . . . . ?
C6 N1 C11 C18 -98.8(4) . . . . ?
O10 C9 C14 O15 -88.7(3) . . . . ?
C8 C9 C14 O15 148.5(3) . . . . ?
O10 C9 C14 C18 24.2(3) . . . . ?
C8 C9 C14 C18 -98.6(3) . . . . ?
C9 C14 O15 C16 109.4(3) . . . . ?
C18 C14 O15 C16 -4.1(4) . . . . ?
C14 O15 C16 O17 18.1(4) . . . . ?
C14 O15 C16 C20 134.9(3) . . . . ?
C14 O15 C16 C19 -101.6(3) . . . . ?
O15 C16 O17 C18 -25.8(4) . . . . ?
C20 C16 O17 C18 -143.5(3) . . . . ?
C19 C16 O17 C18 93.3(3) . . . . ?
C16 O17 C18 C11 -90.0(3) . . . . ?
C16 O17 C18 C14 22.9(4) . . . . ?
O10 C11 C18 O17 106.4(3) . . . . ?
N1 C11 C18 O17 -132.6(3) . . . . ?
O10 C11 C18 C14 -6.8(3) . . . . ?
N1 C11 C18 C14 114.1(3) . . . . ?
O15 C14 C18 O17 -11.3(4) . . . . ?
C9 C14 C18 O17 -129.6(3) . . . . ?
O15 C14 C18 C11 107.5(3) . . . . ?
C9 C14 C18 C11 -10.8(3) . . . . ?
C26 N21 C22 O32 -177.2(3) . . . . ?
C31 N21 C22 O32 -15.1(5) . . . . ?
C26 N21 C22 N23 1.1(5) . . . . ?
C31 N21 C22 N23 163.2(3) . . . . ?
O32 C22 N23 C24 -173.0(3) . . . . ?
N21 C22 N23 C24 8.6(5) . . . . ?
C22 N23 C24 O33 -170.2(3) . . . . ?
C22 N23 C24 C25 14.0(5) . . . . ?
O33 C24 C25 C26 140.9(4) . . . . ?
N23 C24 C25 C26 -43.6(4) . . . . ?
C22 N21 C26 C25 -30.1(5) . . . . ?
C31 N21 C26 C25 168.6(3) . . . . ?
C22 N21 C26 S27 -148.9(3) . . . . ?
C31 N21 C26 S27 49.9(4) . . . . ?
C24 C25 C26 N21 50.2(4) . . . . ?
C24 C25 C26 S27 171.8(2) . . . . ?
N21 C26 S27 C28 -81.0(3) . . . . ?
C25 C26 S27 C28 159.4(2) . . . . ?
C26 S27 C28 C29 64.7(3) . . . . ?
S27 C28 C29 O30 -63.6(4) . . . . ?
S27 C28 C29 C34 54.7(4) . . . . ?
C28 C29 O30 C31 94.8(3) . . . . ?
C34 C29 O30 C31 -27.8(3) . . . . ?
C29 O30 C31 N21 -103.2(3) . . . . ?
C29 O30 C31 C38 24.2(3) . . . . ?
C22 N21 C31 O30 -130.5(3) . . . . ?
C26 N21 C31 O30 32.0(4) . . . . ?
C22 N21 C31 C38 106.9(4) . . . . ?
C26 N21 C31 C38 -90.5(4) . . . . ?
O30 C29 C34 O35 -92.1(3) . . . . ?
C28 C29 C34 O35 147.4(3) . . . . ?
O30 C29 C34 C38 19.6(3) . . . . ?
C28 C29 C34 C38 -101.0(3) . . . . ?
C29 C34 O35 C36 135.4(3) . . . . ?
C38 C34 O35 C36 23.3(4) . . . . ?
C34 O35 C36 O37 -36.1(4) . . . . ?
C34 O35 C36 C39 -152.2(3) . . . . ?
C34 O35 C36 C40 82.0(4) . . . . ?
O35 C36 O37 C38 34.7(4) . . . . ?
C39 C36 O37 C38 150.4(3) . . . . ?
C40 C36 O37 C38 -86.1(3) . . . . ?
C36 O37 C38 C31 -131.9(3) . . . . ?
C36 O37 C38 C34 -20.1(4) . . . . ?
O30 C31 C38 O37 100.7(3) . . . . ?
N21 C31 C38 O37 -135.0(3) . . . . ?
O30 C31 C38 C34 -10.7(3) . . . . ?
N21 C31 C38 C34 113.6(3) . . . . ?
O35 C34 C38 O37 -1.8(4) . . . . ?
C29 C34 C38 O37 -118.8(3) . . . . ?
O35 C34 C38 C31 111.4(3) . . . . ?
C29 C34 C38 C31 -5.6(4) . . . . ?
loop_
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_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168346785
