#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:05:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178420 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/41/4024171.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_4024171
loop_
_publ_author_name
'Loránd Kiss'
'Sven Mangelinckx'
'Reijo Sillanpää'
'Ferenc Fülöp'
'Norbert De Kimpe'
_publ_section_title
;
 An Easy Stereoselective Access to β,γ-Aziridino α-Amino
 Ester Derivatives via Mannich Reaction of Benzophenone Imines
 of Glycine Esters with N-Sulfonyl α-Chloroaldimines
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7199
_journal_page_last               7206
_journal_paper_doi               10.1021/jo0710634
_journal_volume                  72
_journal_year                    2007
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C28 H30 N2 O4 S'
_chemical_formula_sum            'C28 H30 N2 O4 S'
_chemical_formula_weight         490.6
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_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
_cell_angle_alpha                90
_cell_angle_beta                 116.673(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.3631(9)
_cell_length_b                   8.6187(3)
_cell_length_c                   19.3747(10)
_cell_measurement_reflns_used    5211
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      0.407
_cell_measurement_wavelength     0.71073
_cell_volume                     2590.8(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0702
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9631
_diffrn_reflns_theta_full        26.35
_diffrn_reflns_theta_max         26.35
_diffrn_reflns_theta_min         2.12
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0305P)²+3.2570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1181
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                3570
_reflns_number_total             5286
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0710634-File003_5.cif
_cod_data_source_block           lk147=20aa
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4024171
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
S1 S 0.70045(5) -0.04399(9) -0.13104(4) 0.0320(2) Uani 1 1 d . . .
O1 O 0.72375(16) 0.5042(3) 0.08738(14) 0.0560(7) Uani 1 1 d . . .
O2 O 0.61564(14) 0.4729(2) -0.03170(12) 0.0384(5) Uani 1 1 d . . .
O3 O 0.72710(15) 0.0688(3) -0.17058(12) 0.0437(6) Uani 1 1 d . . .
O4 O 0.63718(14) -0.1575(3) -0.17538(13) 0.0471(6) Uani 1 1 d . . .
N1 N 0.80142(15) 0.2410(3) 0.06020(13) 0.0259(5) Uani 1 1 d . . .
N4 N 0.66430(15) 0.0385(3) -0.07371(13) 0.0260(5) Uani 1 1 d . . .
C1 C 0.6859(2) 0.4270(3) 0.03122(18) 0.0323(7) Uani 1 1 d . . .
C2 C 0.70772(18) 0.2585(3) 0.02277(15) 0.0246(6) Uani 1 1 d . . .
H2 H 0.6829 0.1895 0.0492 0.029 Uiso 1 1 calc R . .
C3 C 0.67362(18) 0.2089(3) -0.06007(15) 0.0241(6) Uani 1 1 d . . .
H3 H 0.6984 0.2659 -0.0904 0.029 Uiso 1 1 calc R . .
C5 C 0.58609(19) 0.1426(3) -0.10682(17) 0.0301(7) Uani 1 1 d . . .
C6 C 0.83665(17) 0.1541(3) 0.12021(15) 0.0235(6) Uani 1 1 d . . .
C7 C 0.93190(18) 0.1334(3) 0.15620(15) 0.0240(6) Uani 1 1 d . . .
C8 C 0.98160(18) 0.2204(3) 0.12992(16) 0.0274(6) Uani 1 1 d . . .
H8 H 0.9543 0.2929 0.0892 0.033 Uiso 1 1 calc R . .
C9 C 1.07004(19) 0.2019(3) 0.16265(17) 0.0312(7) Uani 1 1 d . . .
H9 H 1.1032 0.2624 0.1448 0.037 Uiso 1 1 calc R . .
C10 C 1.1103(2) 0.0952(3) 0.22142(18) 0.0350(7) Uani 1 1 d . . .
H10 H 1.1710 0.0816 0.2434 0.042 Uiso 1 1 calc R . .
C11 C 1.0626(2) 0.0090(4) 0.24808(19) 0.0395(8) Uani 1 1 d . . .
H11 H 1.0904 -0.0633 0.2889 0.047 Uiso 1 1 calc R . .
C12 C 0.9738(2) 0.0275(3) 0.21531(17) 0.0344(7) Uani 1 1 d . . .
H12 H 0.9412 -0.0332 0.2337 0.041 Uiso 1 1 calc R . .
C13 C 0.78865(17) 0.0738(3) 0.15787(15) 0.0243(6) Uani 1 1 d . . .
C14 C 0.76184(19) -0.0798(3) 0.13998(17) 0.0311(7) Uani 1 1 d . . .
H14 H 0.7739 -0.1349 0.1035 0.037 Uiso 1 1 calc R . .
C15 C 0.7179(2) -0.1520(3) 0.17511(19) 0.0373(7) Uani 1 1 d . . .
H15 H 0.6997 -0.2565 0.1625 0.045 Uiso 1 1 calc R . .
C16 C 0.7002(2) -0.0740(4) 0.22832(18) 0.0388(8) Uani 1 1 d . . .
H16 H 0.6706 -0.1247 0.2530 0.047 Uiso 1 1 calc R . .
C17 C 0.7257(2) 0.0784(4) 0.24545(19) 0.0424(8) Uani 1 1 d . . .
H17 H 0.7130 0.1328 0.2817 0.051 Uiso 1 1 calc R . .
C18 C 0.7695(2) 0.1532(3) 0.21072(17) 0.0322(7) Uani 1 1 d . . .
H18 H 0.7865 0.2584 0.2229 0.039 Uiso 1 1 calc R . .
C19 C 0.79325(18) -0.1384(3) -0.06296(16) 0.0264(6) Uani 1 1 d . . .
C20 C 0.7917(2) -0.2969(3) -0.05078(19) 0.0354(7) Uani 1 1 d . . .
H20 H 0.7402 -0.3548 -0.0779 0.042 Uiso 1 1 calc R . .
C21 C 0.8665(2) -0.3693(4) 0.0017(2) 0.0415(8) Uani 1 1 d . . .
H21 H 0.8659 -0.4778 0.0099 0.050 Uiso 1 1 calc R . .
C22 C 0.9425(2) -0.2864(3) 0.04247(17) 0.0336(7) Uani 1 1 d . . .
C23 C 0.94115(19) -0.1269(3) 0.03006(17) 0.0311(7) Uani 1 1 d . . .
H23 H 0.9920 -0.0679 0.0582 0.037 Uiso 1 1 calc R . .
C24 C 0.86771(19) -0.0533(3) -0.02217(17) 0.0297(7) Uani 1 1 d . . .
H24 H 0.8681 0.0554 -0.0302 0.036 Uiso 1 1 calc R . .
C25 C 1.0247(2) -0.3638(4) 0.0988(2) 0.0514(9) Uani 1 1 d . . .
H25A H 1.0713 -0.2871 0.1189 0.077 Uiso 1 1 calc R . .
H25B H 1.0398 -0.4469 0.0725 0.077 Uiso 1 1 calc R . .
H25C H 1.0165 -0.4077 0.1417 0.077 Uiso 1 1 calc R . .
C26 C 0.5827(2) 0.6276(4) -0.0279(2) 0.0489(9) Uani 1 1 d . . .
H26A H 0.6240 0.7084 -0.0265 0.059 Uiso 1 1 calc R . .
H26B H 0.5741 0.6376 0.0190 0.059 Uiso 1 1 calc R . .
C27 C 0.4991(3) 0.6453(4) -0.0986(2) 0.0626(11) Uani 1 1 d . . .
H27A H 0.5094 0.6442 -0.1444 0.094 Uiso 1 1 calc R . .
H27B H 0.4723 0.7439 -0.0962 0.094 Uiso 1 1 calc R . .
H27C H 0.4608 0.5594 -0.1016 0.094 Uiso 1 1 calc R . .
C28 C 0.5406(2) 0.1770(4) -0.19213(18) 0.0436(8) Uani 1 1 d . . .
H28A H 0.5026 0.2667 -0.2013 0.065 Uiso 1 1 calc R . .
H28B H 0.5064 0.0867 -0.2198 0.065 Uiso 1 1 calc R . .
H28C H 0.5833 0.2000 -0.2108 0.065 Uiso 1 1 calc R . .
C29 C 0.52615(19) 0.1116(4) -0.07119(19) 0.0396(8) Uani 1 1 d . . .
H29A H 0.5596 0.0749 -0.0181 0.059 Uiso 1 1 calc R . .
H29B H 0.4840 0.0322 -0.1014 0.059 Uiso 1 1 calc R . .
H29C H 0.4959 0.2074 -0.0710 0.059 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'
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
O4 S1 O3 119.07(14) . . ?
O4 S1 N4 105.96(13) . . ?
O3 S1 N4 112.09(12) . . ?
O4 S1 C19 109.36(14) . . ?
O3 S1 C19 107.88(13) . . ?
N4 S1 C19 100.98(12) . . ?
C1 O2 C26 116.1(2) . . ?
C6 N1 C2 118.8(2) . . ?
C3 N4 C5 59.61(17) . . ?
C3 N4 S1 119.82(18) . . ?
C5 N4 S1 120.53(18) . . ?
O1 C1 O2 124.7(3) . . ?
O1 C1 C2 124.6(3) . . ?
O2 C1 C2 110.6(2) . . ?
N1 C2 C3 108.5(2) . . ?
N1 C2 C1 108.6(2) . . ?
C3 C2 C1 112.8(2) . . ?
N1 C2 H2 109.0 . . ?
C3 C2 H2 109.0 . . ?
C1 C2 H2 109.0 . . ?
N4 C3 C5 60.88(17) . . ?
N4 C3 C2 115.4(2) . . ?
C5 C3 C2 124.3(2) . . ?
N4 C3 H3 114.9 . . ?
C5 C3 H3 114.9 . . ?
C2 C3 H3 114.9 . . ?
C3 C5 C28 118.7(3) . . ?
C3 C5 C29 121.0(3) . . ?
C28 C5 C29 114.0(3) . . ?
C3 C5 N4 59.50(17) . . ?
C28 C5 N4 120.8(2) . . ?
C29 C5 N4 112.0(2) . . ?
N1 C6 C7 118.1(2) . . ?
N1 C6 C13 124.5(2) . . ?
C7 C6 C13 117.4(2) . . ?
C12 C7 C8 118.2(3) . . ?
C12 C7 C6 121.7(2) . . ?
C8 C7 C6 120.1(2) . . ?
C9 C8 C7 120.7(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.0(3) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C11 C10 C9 120.1(3) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 119.9(3) . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C7 C12 C11 121.1(3) . . ?
C7 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C18 C13 C14 119.1(3) . . ?
C18 C13 C6 120.0(2) . . ?
C14 C13 C6 120.9(2) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.6(3) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C17 119.3(3) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 119.7(3) . . ?
C17 C18 H18 120.2 . . ?
C13 C18 H18 120.2 . . ?
C24 C19 C20 120.6(3) . . ?
C24 C19 S1 119.3(2) . . ?
C20 C19 S1 120.1(2) . . ?
C21 C20 C19 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 121.5(3) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C21 C22 C23 118.0(3) . . ?
C21 C22 C25 122.1(3) . . ?
C23 C22 C25 119.8(3) . . ?
C24 C23 C22 121.3(3) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C19 119.7(3) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C27 106.7(3) . . ?
O2 C26 H26A 110.4 . . ?
C27 C26 H26A 110.4 . . ?
O2 C26 H26B 110.4 . . ?
C27 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C5 C28 H28A 109.5 . . ?
C5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C5 C29 H29A 109.5 . . ?
C5 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C5 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 O4 1.434(2) . ?
S1 O3 1.437(2) . ?
S1 N4 1.661(2) . ?
S1 C19 1.758(3) . ?
O1 C1 1.191(4) . ?
O2 C1 1.340(4) . ?
O2 C26 1.465(3) . ?
N1 C6 1.284(3) . ?
N1 C2 1.462(3) . ?
N4 C3 1.489(3) . ?
N4 C5 1.509(3) . ?
C1 C2 1.528(4) . ?
C2 C3 1.502(4) . ?
C2 H2 1.0000 . ?
C3 C5 1.490(4) . ?
C3 H3 1.0000 . ?
C5 C28 1.507(4) . ?
C5 C29 1.509(4) . ?
C6 C7 1.489(4) . ?
C6 C13 1.501(4) . ?
C7 C12 1.388(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.383(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.390(4) . ?
C13 C14 1.395(4) . ?
C14 C15 1.377(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.384(4) . ?
C19 C20 1.389(4) . ?
C20 C21 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.392(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(4) . ?
C22 C25 1.509(4) . ?
C23 C24 1.376(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.490(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
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
O4 S1 N4 C3 -139.7(2) . . . . ?
O3 S1 N4 C3 -8.3(3) . . . . ?
C19 S1 N4 C3 106.3(2) . . . . ?
O4 S1 N4 C5 -69.5(2) . . . . ?
O3 S1 N4 C5 61.9(2) . . . . ?
C19 S1 N4 C5 176.5(2) . . . . ?
C26 O2 C1 O1 -2.6(4) . . . . ?
C26 O2 C1 C2 174.2(2) . . . . ?
C6 N1 C2 C3 -122.6(3) . . . . ?
C6 N1 C2 C1 114.5(3) . . . . ?
O1 C1 C2 N1 -38.4(4) . . . . ?
O2 C1 C2 N1 144.9(2) . . . . ?
O1 C1 C2 C3 -158.7(3) . . . . ?
O2 C1 C2 C3 24.5(3) . . . . ?
S1 N4 C3 C5 110.0(2) . . . . ?
C5 N4 C3 C2 116.7(3) . . . . ?
S1 N4 C3 C2 -133.2(2) . . . . ?
N1 C2 C3 N4 80.5(3) . . . . ?
C1 C2 C3 N4 -159.2(2) . . . . ?
N1 C2 C3 C5 151.3(2) . . . . ?
C1 C2 C3 C5 -88.3(3) . . . . ?
N4 C3 C5 C28 -110.8(3) . . . . ?
C2 C3 C5 C28 146.8(3) . . . . ?
N4 C3 C5 C29 98.8(3) . . . . ?
C2 C3 C5 C29 -3.6(4) . . . . ?
C2 C3 C5 N4 -102.4(3) . . . . ?
S1 N4 C5 C3 -108.9(2) . . . . ?
C3 N4 C5 C28 107.3(3) . . . . ?
S1 N4 C5 C28 -1.5(4) . . . . ?
C3 N4 C5 C29 -114.0(3) . . . . ?
S1 N4 C5 C29 137.1(2) . . . . ?
C2 N1 C6 C7 178.1(2) . . . . ?
C2 N1 C6 C13 -3.2(4) . . . . ?
N1 C6 C7 C12 -172.2(3) . . . . ?
C13 C6 C7 C12 8.9(4) . . . . ?
N1 C6 C7 C8 6.9(4) . . . . ?
C13 C6 C7 C8 -171.9(2) . . . . ?
C12 C7 C8 C9 -0.6(4) . . . . ?
C6 C7 C8 C9 -179.8(2) . . . . ?
C7 C8 C9 C10 0.7(4) . . . . ?
C8 C9 C10 C11 -0.9(5) . . . . ?
C9 C10 C11 C12 0.8(5) . . . . ?
C8 C7 C12 C11 0.5(4) . . . . ?
C6 C7 C12 C11 179.7(3) . . . . ?
C10 C11 C12 C7 -0.6(5) . . . . ?
N1 C6 C13 C18 -83.8(4) . . . . ?
C7 C6 C13 C18 95.0(3) . . . . ?
N1 C6 C13 C14 95.5(3) . . . . ?
C7 C6 C13 C14 -85.8(3) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
C6 C13 C14 C15 179.9(3) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C15 C16 C17 C18 -0.7(5) . . . . ?
C16 C17 C18 C13 -0.3(5) . . . . ?
C14 C13 C18 C17 1.1(4) . . . . ?
C6 C13 C18 C17 -179.7(3) . . . . ?
O4 S1 C19 C24 169.7(2) . . . . ?
O3 S1 C19 C24 38.8(3) . . . . ?
N4 S1 C19 C24 -78.9(2) . . . . ?
O4 S1 C19 C20 -9.9(3) . . . . ?
O3 S1 C19 C20 -140.8(2) . . . . ?
N4 S1 C19 C20 101.5(2) . . . . ?
C24 C19 C20 C21 -1.4(4) . . . . ?
S1 C19 C20 C21 178.2(2) . . . . ?
C19 C20 C21 C22 0.5(5) . . . . ?
C20 C21 C22 C23 0.9(5) . . . . ?
C20 C21 C22 C25 -179.1(3) . . . . ?
C21 C22 C23 C24 -1.4(4) . . . . ?
C25 C22 C23 C24 178.6(3) . . . . ?
C22 C23 C24 C19 0.5(4) . . . . ?
C20 C19 C24 C23 0.9(4) . . . . ?
S1 C19 C24 C23 -178.6(2) . . . . ?
C1 O2 C26 C27 -172.6(3) . . . . ?
