#------------------------------------------------------------------------------
#$Date: 2022-01-26 00:49:04 +0200 (Wed, 26 Jan 2022) $
#$Revision: 272224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/96/7129606.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_7129606
loop_
_publ_author_name
'Han, Xu'
'Gaignard-Gaillard, Quentin'
'Retailleau, Pascal'
'Gandon, Vincent'
'Voituriez, Arnaud'
_publ_section_title
;
 Synthesis of Chiral Polycyclic N-Heterocycles via Gold(I)-Catalyzed
 1,6-Enyne Cyclization/Intramolecular Nucleophilic Addition
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC06388J
_journal_year                    2022
_chemical_formula_moiety         'C28 H28 N2 O5 S'
_chemical_formula_sum            'C28 H28 N2 O5 S'
_chemical_formula_weight         504.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-01-14 deposited with the CCDC.	2022-01-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.801(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4255(5)
_cell_length_b                   34.4504(18)
_cell_length_c                   8.2876(5)
_cell_measurement_reflns_used    6107
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.9120
_cell_measurement_theta_min      3.4760
_cell_volume                     2624.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Dectris PILATUS3 R 200K-A area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'Hybrid Photon Counting area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'kappa gonio four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation
'Rigaku Integrated Confocal MaxFlux double bounce multi-layer mirror optics'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            17083
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         2.365
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Rigaku micromax 003'
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       'small bit'
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0556P)²+0.8396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1347
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3334
_reflns_number_total             4793
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc06388j2.cif
_cod_data_source_block           XA-561
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7129606
_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.
;
loop_
_space_group_symop_operation_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_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
S1 S 0.57021(7) 0.69752(2) 0.03104(8) 0.0507(2) Uani 1 1 d . . . . .
C1 C 0.5858(3) 0.62981(6) 0.1926(3) 0.0436(6) Uani 1 1 d . . . . .
H1A H 0.594397 0.620293 0.084989 0.052 Uiso 1 1 calc R U . . .
H1AB H 0.491975 0.622005 0.211462 0.052 Uiso 1 1 calc R U . . .
N1 N 0.6002(2) 0.67196(5) 0.1998(2) 0.0470(5) Uani 1 1 d . . . . .
O1 O 0.78662(18) 0.53818(5) 0.6472(2) 0.0540(5) Uani 1 1 d . . . . .
O3 O 0.6128(2) 0.67411(6) -0.0929(2) 0.0693(6) Uani 1 1 d . . . . .
C3 C 0.7019(3) 0.63242(7) 0.4927(3) 0.0427(6) Uani 1 1 d . . . . .
O2 O 0.6363(2) 0.73442(5) 0.0739(2) 0.0700(6) Uani 1 1 d . . . . .
C2 C 0.7084(2) 0.61359(6) 0.3280(3) 0.0402(5) Uani 1 1 d . . . . .
N2 N 0.8077(2) 0.55247(5) 0.2654(2) 0.0440(5) Uani 1 1 d . . . . .
O4 O 0.8942(2) 0.50024(5) 0.1495(2) 0.0654(5) Uani 1 1 d . . . . .
C4 C 0.6424(3) 0.66681(7) 0.5008(3) 0.0544(7) Uani 1 1 d . . . . .
H4 H 0.641015 0.676878 0.604579 0.065 Uiso 1 1 calc R U . . .
O5 O 0.71963(19) 0.49457(5) 0.2984(2) 0.0583(5) Uani 1 1 d . . . . .
C5 C 0.5769(3) 0.69044(7) 0.3512(3) 0.0595(7) Uani 1 1 d . . . . .
H5A H 0.473337 0.693392 0.344045 0.071 Uiso 1 1 calc R U . . .
H5AB H 0.620382 0.716093 0.361750 0.071 Uiso 1 1 calc R U . . .
C9 C 0.8149(3) 0.51401(7) 0.2305(3) 0.0467(6) Uani 1 1 d . . . . .
C8 C 0.8559(2) 0.61755(7) 0.2816(3) 0.0436(6) Uani 1 1 d . . . . .
C7 C 0.9054(3) 0.58174(7) 0.2408(3) 0.0436(6) Uani 1 1 d . . . . .
C6 C 0.7035(2) 0.56875(6) 0.3564(3) 0.0413(5) Uani 1 1 d . . . . .
H6 H 0.605427 0.558119 0.317625 0.050 Uiso 1 1 calc R U . . .
C10 C 0.7514(2) 0.60249(7) 0.6163(3) 0.0448(6) Uani 1 1 d . . . . .
C11 C 0.7506(3) 0.56825(7) 0.5402(3) 0.0438(6) Uani 1 1 d . . . . .
C12 C 0.8134(3) 0.55583(8) 0.8016(3) 0.0597(7) Uani 1 1 d . . . . .
H12 H 0.842787 0.542502 0.900950 0.072 Uiso 1 1 calc R U . . .
C13 C 0.7919(3) 0.59425(8) 0.7908(3) 0.0552(7) Uani 1 1 d . . . . .
H13 H 0.801208 0.611856 0.877608 0.066 Uiso 1 1 calc R U . . .
C14 C 0.3811(3) 0.70513(7) -0.0303(3) 0.0464(6) Uani 1 1 d . . . . .
C15 C 0.3179(3) 0.73694(8) 0.0273(3) 0.0616(7) Uani 1 1 d . . . . .
H15 H 0.375037 0.754730 0.097456 0.074 Uiso 1 1 calc R U . . .
C16 C 0.1695(4) 0.74206(10) -0.0201(4) 0.0744(9) Uani 1 1 d . . . . .
H16 H 0.127483 0.763596 0.018387 0.089 Uiso 1 1 calc R U . . .
C17 C 0.0818(3) 0.71617(11) -0.1227(4) 0.0766(9) Uani 1 1 d . . . . .
C18 C 0.1467(4) 0.68460(10) -0.1791(4) 0.0805(9) Uani 1 1 d . . . . .
H18 H 0.089366 0.666716 -0.248550 0.097 Uiso 1 1 calc R U . . .
C19 C 0.2957(3) 0.67908(8) -0.1342(4) 0.0650(8) Uani 1 1 d . . . . .
H19 H 0.337917 0.657784 -0.174179 0.078 Uiso 1 1 calc R U . . .
C20 C -0.0798(4) 0.72214(14) -0.1726(6) 0.1279(16) Uani 1 1 d . . . . .
H20A H -0.128145 0.697533 -0.176163 0.192 Uiso 1 1 calc R U . . .
H20B H -0.104129 0.734011 -0.280013 0.192 Uiso 1 1 calc R U . . .
H20C H -0.110368 0.738704 -0.093562 0.192 Uiso 1 1 calc R U . . .
C21 C 1.0343(3) 0.57807(9) 0.1883(3) 0.0579(7) Uani 1 1 d . . . . .
H21 H 1.066429 0.554033 0.159802 0.070 Uiso 1 1 calc R U . . .
C22 C 1.1126(3) 0.61115(10) 0.1801(4) 0.0746(9) Uani 1 1 d . . . . .
H22 H 1.199138 0.609455 0.144187 0.089 Uiso 1 1 calc R U . . .
C23 C 1.0674(3) 0.64673(10) 0.2231(4) 0.0752(9) Uani 1 1 d . . . . .
H23 H 1.124322 0.668546 0.218018 0.090 Uiso 1 1 calc R U . . .
C24 C 0.9372(3) 0.65055(8) 0.2743(3) 0.0586(7) Uani 1 1 d . . . . .
H24 H 0.905848 0.674665 0.302898 0.070 Uiso 1 1 calc R U . . .
C25 C 0.7008(3) 0.45240(7) 0.2819(4) 0.0636(8) Uani 1 1 d . . . . .
C26 C 0.5986(4) 0.44405(10) 0.3944(6) 0.1143(15) Uani 1 1 d . . . . .
H26A H 0.583207 0.416563 0.398759 0.171 Uiso 1 1 calc R U . . .
H26B H 0.507246 0.456780 0.352489 0.171 Uiso 1 1 calc R U . . .
H26C H 0.640295 0.453513 0.503591 0.171 Uiso 1 1 calc R U . . .
C27 C 0.8432(4) 0.43154(10) 0.3429(5) 0.0939(11) Uani 1 1 d . . . . .
H27A H 0.824608 0.404923 0.365589 0.141 Uiso 1 1 calc R U . . .
H27B H 0.896149 0.443753 0.442196 0.141 Uiso 1 1 calc R U . . .
H27C H 0.899580 0.432652 0.259657 0.141 Uiso 1 1 calc R U . . .
C28 C 0.6340(5) 0.44337(11) 0.1042(5) 0.1271(16) Uani 1 1 d . . . . .
H28A H 0.621029 0.415821 0.090791 0.191 Uiso 1 1 calc R U . . .
H28B H 0.696874 0.452450 0.035589 0.191 Uiso 1 1 calc R U . . .
H28C H 0.541279 0.456043 0.072413 0.191 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 0.0033 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'
S S 0.1246 0.1234 '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
O2 S1 O3 120.33(13) . . ?
O2 S1 N1 106.61(11) . . ?
O3 S1 N1 106.84(11) . . ?
O2 S1 C14 107.30(12) . . ?
O3 S1 C14 107.65(12) . . ?
N1 S1 C14 107.53(11) . . ?
N1 C1 C2 106.61(17) . . ?
N1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
N1 C1 H1AB 110.4 . . ?
C2 C1 H1AB 110.4 . . ?
H1A C1 H1AB 108.6 . . ?
C1 N1 C5 115.96(19) . . ?
C1 N1 S1 120.50(14) . . ?
C5 N1 S1 118.12(16) . . ?
C11 O1 C12 103.64(19) . . ?
C4 C3 C10 132.4(2) . . ?
C4 C3 C2 122.0(2) . . ?
C10 C3 C2 104.97(19) . . ?
C3 C2 C1 109.15(18) . . ?
C3 C2 C8 113.99(19) . . ?
C1 C2 C8 111.37(18) . . ?
C3 C2 C6 106.10(17) . . ?
C1 C2 C6 115.39(18) . . ?
C8 C2 C6 100.66(17) . . ?
C9 N2 C7 126.87(19) . . ?
C9 N2 C6 123.29(19) . . ?
C7 N2 C6 109.41(18) . . ?
C3 C4 C5 123.2(2) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 H4 118.4 . . ?
C9 O5 C25 122.33(19) . . ?
N1 C5 C4 111.1(2) . . ?
N1 C5 H5A 109.4 . . ?
C4 C5 H5A 109.4 . . ?
N1 C5 H5AB 109.4 . . ?
C4 C5 H5AB 109.4 . . ?
H5A C5 H5AB 108.0 . . ?
O4 C9 O5 126.3(2) . . ?
O4 C9 N2 124.5(2) . . ?
O5 C9 N2 109.1(2) . . ?
C24 C8 C7 120.1(2) . . ?
C24 C8 C2 129.0(2) . . ?
C7 C8 C2 110.8(2) . . ?
C21 C7 C8 121.6(2) . . ?
C21 C7 N2 128.8(2) . . ?
C8 C7 N2 109.54(19) . . ?
N2 C6 C11 115.95(19) . . ?
N2 C6 C2 104.66(17) . . ?
C11 C6 C2 98.79(17) . . ?
N2 C6 H6 112.1 . . ?
C11 C6 H6 112.1 . . ?
C2 C6 H6 112.1 . . ?
C11 C10 C13 105.8(2) . . ?
C11 C10 C3 109.0(2) . . ?
C13 C10 C3 145.0(2) . . ?
C10 C11 O1 113.0(2) . . ?
C10 C11 C6 116.2(2) . . ?
O1 C11 C6 130.7(2) . . ?
C13 C12 O1 112.2(2) . . ?
C13 C12 H12 123.9 . . ?
O1 C12 H12 123.9 . . ?
C12 C13 C10 105.3(2) . . ?
C12 C13 H13 127.3 . . ?
C10 C13 H13 127.3 . . ?
C19 C14 C15 119.8(3) . . ?
C19 C14 S1 119.9(2) . . ?
C15 C14 S1 120.3(2) . . ?
C16 C15 C14 119.4(3) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 121.7(3) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C16 C17 C18 118.1(3) . . ?
C16 C17 C20 121.0(4) . . ?
C18 C17 C20 120.9(4) . . ?
C17 C18 C19 121.1(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C14 C19 C18 119.9(3) . . ?
C14 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C7 117.4(3) . . ?
C22 C21 H21 121.3 . . ?
C7 C21 H21 121.3 . . ?
C21 C22 C23 122.0(3) . . ?
C21 C22 H22 119.0 . . ?
C23 C22 H22 119.0 . . ?
C22 C23 C24 120.7(3) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C8 C24 C23 118.1(3) . . ?
C8 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
O5 C25 C28 108.2(3) . . ?
O5 C25 C27 111.2(2) . . ?
C28 C25 C27 112.3(3) . . ?
O5 C25 C26 102.2(2) . . ?
C28 C25 C26 112.3(3) . . ?
C27 C25 C26 110.2(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
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
S1 O2 1.4257(19) . ?
S1 O3 1.4311(19) . ?
S1 N1 1.6239(19) . ?
S1 C14 1.761(3) . ?
C1 N1 1.458(3) . ?
C1 C2 1.527(3) . ?
C1 H1A 0.9700 . ?
C1 H1AB 0.9700 . ?
N1 C5 1.466(3) . ?
O1 C11 1.357(3) . ?
O1 C12 1.388(3) . ?
C3 C4 1.319(3) . ?
C3 C10 1.456(3) . ?
C3 C2 1.524(3) . ?
C2 C8 1.528(3) . ?
C2 C6 1.565(3) . ?
N2 C9 1.361(3) . ?
N2 C7 1.411(3) . ?
N2 C6 1.475(3) . ?
O4 C9 1.208(3) . ?
C4 C5 1.497(3) . ?
C4 H4 0.9300 . ?
O5 C9 1.340(3) . ?
O5 C25 1.466(3) . ?
C5 H5A 0.9700 . ?
C5 H5AB 0.9700 . ?
C8 C24 1.380(3) . ?
C8 C7 1.387(3) . ?
C7 C21 1.384(3) . ?
C6 C11 1.490(3) . ?
C6 H6 0.9800 . ?
C10 C11 1.337(3) . ?
C10 C13 1.440(3) . ?
C12 C13 1.339(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C19 1.374(4) . ?
C14 C15 1.382(4) . ?
C15 C16 1.378(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.375(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.379(5) . ?
C17 C20 1.502(5) . ?
C18 C19 1.384(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.368(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.371(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.390(4) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C28 1.501(5) . ?
C25 C27 1.508(4) . ?
C25 C26 1.510(4) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
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
_geom_hbond_publ_flag
C4 H4 O3 0.93 2.58 3.449(3) 155.5 1_556 yes
C5 H5AB O2 0.97 2.43 3.156(3) 131.4 4_576 yes
C12 H12 O4 0.93 2.48 3.404(3) 171.9 1_556 yes
C21 H21 O4 0.93 2.45 2.974(3) 115.5 . yes
C28 H28B O4 0.96 2.51 3.097(5) 119.7 . yes
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
C2 C1 N1 C5 -65.1(3) . . . . ?
C2 C1 N1 S1 141.39(16) . . . . ?
O2 S1 N1 C1 -161.82(18) . . . . ?
O3 S1 N1 C1 -32.0(2) . . . . ?
C14 S1 N1 C1 83.4(2) . . . . ?
O2 S1 N1 C5 45.2(2) . . . . ?
O3 S1 N1 C5 175.06(19) . . . . ?
C14 S1 N1 C5 -69.6(2) . . . . ?
C4 C3 C2 C1 -25.0(3) . . . . ?
C10 C3 C2 C1 146.86(19) . . . . ?
C4 C3 C2 C8 100.3(3) . . . . ?
C10 C3 C2 C8 -87.9(2) . . . . ?
C4 C3 C2 C6 -149.9(2) . . . . ?
C10 C3 C2 C6 21.9(2) . . . . ?
N1 C1 C2 C3 53.9(2) . . . . ?
N1 C1 C2 C8 -72.8(2) . . . . ?
N1 C1 C2 C6 173.27(17) . . . . ?
C10 C3 C4 C5 -169.6(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C1 N1 C5 C4 39.5(3) . . . . ?
S1 N1 C5 C4 -166.34(19) . . . . ?
C3 C4 C5 N1 -5.2(4) . . . . ?
C25 O5 C9 O4 0.4(4) . . . . ?
C25 O5 C9 N2 179.7(2) . . . . ?
C7 N2 C9 O4 -12.0(4) . . . . ?
C6 N2 C9 O4 176.3(2) . . . . ?
C7 N2 C9 O5 168.7(2) . . . . ?
C6 N2 C9 O5 -3.0(3) . . . . ?
C3 C2 C8 C24 -52.2(3) . . . . ?
C1 C2 C8 C24 71.8(3) . . . . ?
C6 C2 C8 C24 -165.4(2) . . . . ?
C3 C2 C8 C7 128.8(2) . . . . ?
C1 C2 C8 C7 -107.2(2) . . . . ?
C6 C2 C8 C7 15.7(2) . . . . ?
C24 C8 C7 C21 -1.5(4) . . . . ?
C2 C8 C7 C21 177.5(2) . . . . ?
C24 C8 C7 N2 177.2(2) . . . . ?
C2 C8 C7 N2 -3.7(3) . . . . ?
C9 N2 C7 C21 -5.2(4) . . . . ?
C6 N2 C7 C21 167.5(2) . . . . ?
C9 N2 C7 C8 176.2(2) . . . . ?
C6 N2 C7 C8 -11.1(2) . . . . ?
C9 N2 C6 C11 86.1(3) . . . . ?
C7 N2 C6 C11 -86.9(2) . . . . ?
C9 N2 C6 C2 -166.3(2) . . . . ?
C7 N2 C6 C2 20.7(2) . . . . ?
C3 C2 C6 N2 -140.08(18) . . . . ?
C1 C2 C6 N2 98.9(2) . . . . ?
C8 C2 C6 N2 -21.1(2) . . . . ?
C3 C2 C6 C11 -20.2(2) . . . . ?
C1 C2 C6 C11 -141.20(19) . . . . ?
C8 C2 C6 C11 98.81(18) . . . . ?
C4 C3 C10 C11 156.2(3) . . . . ?
C2 C3 C10 C11 -14.4(3) . . . . ?
C4 C3 C10 C13 -17.2(6) . . . . ?
C2 C3 C10 C13 172.2(3) . . . . ?
C13 C10 C11 O1 0.0(3) . . . . ?
C3 C10 C11 O1 -176.09(19) . . . . ?
C13 C10 C11 C6 176.8(2) . . . . ?
C3 C10 C11 C6 0.7(3) . . . . ?
C12 O1 C11 C10 -0.8(3) . . . . ?
C12 O1 C11 C6 -177.0(2) . . . . ?
N2 C6 C11 C10 123.8(2) . . . . ?
C2 C6 C11 C10 12.7(3) . . . . ?
N2 C6 C11 O1 -60.1(3) . . . . ?
C2 C6 C11 O1 -171.2(2) . . . . ?
C11 O1 C12 C13 1.4(3) . . . . ?
O1 C12 C13 C10 -1.4(3) . . . . ?
C11 C10 C13 C12 0.9(3) . . . . ?
C3 C10 C13 C12 174.4(3) . . . . ?
O2 S1 C14 C19 155.6(2) . . . . ?
O3 S1 C14 C19 24.7(2) . . . . ?
N1 S1 C14 C19 -90.1(2) . . . . ?
O2 S1 C14 C15 -25.3(2) . . . . ?
O3 S1 C14 C15 -156.2(2) . . . . ?
N1 S1 C14 C15 89.0(2) . . . . ?
C19 C14 C15 C16 0.1(4) . . . . ?
S1 C14 C15 C16 -179.0(2) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?
C15 C16 C17 C20 179.8(3) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
C20 C17 C18 C19 179.7(3) . . . . ?
C15 C14 C19 C18 -0.7(4) . . . . ?
S1 C14 C19 C18 178.4(2) . . . . ?
C17 C18 C19 C14 0.7(5) . . . . ?
C8 C7 C21 C22 0.8(4) . . . . ?
N2 C7 C21 C22 -177.7(2) . . . . ?
C7 C21 C22 C23 0.6(4) . . . . ?
C21 C22 C23 C24 -1.2(5) . . . . ?
C7 C8 C24 C23 0.9(4) . . . . ?
C2 C8 C24 C23 -178.0(2) . . . . ?
C22 C23 C24 C8 0.5(4) . . . . ?
C9 O5 C25 C28 -68.0(3) . . . . ?
C9 O5 C25 C27 55.8(3) . . . . ?
C9 O5 C25 C26 173.3(3) . . . . ?
