#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:05:57 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178420 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/41/4024168.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_4024168
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         'C27 H28 N2 O4 S'
_chemical_formula_sum            'C27 H28 N2 O4 S'
_chemical_formula_weight         476.57
_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                 107.649(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8141(6)
_cell_length_b                   25.3685(15)
_cell_length_c                   9.6924(3)
_cell_measurement_reflns_used    4595
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.91
_cell_measurement_wavelength     0.71073
_cell_volume                     2533.8(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 0.94
_diffrn_measured_fraction_theta_max 0.94
_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  0.0516
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8063
_diffrn_reflns_theta_full        26
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.95
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.192
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.0737
_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)+(0.0156P)²+3.4944P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                3329
_reflns_number_total             4676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo0710634-File003_2.cif
_cod_data_source_block           lk173=19ab
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4024168
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 0.08877(9) -0.13987(4) -0.87741(11) 0.0470(3) Uani 1 1 d . . .
O1 O 0.3458(3) -0.02378(11) -0.5957(3) 0.0613(8) Uani 1 1 d . . .
O2 O 0.4804(3) -0.05057(10) -0.7168(3) 0.0505(7) Uani 1 1 d . . .
O3 O 0.0263(2) -0.11194(11) -0.7873(3) 0.0598(8) Uani 1 1 d . . .
O4 O 0.0297(3) -0.18698(11) -0.9500(3) 0.0585(7) Uani 1 1 d . . .
N1 N 0.4518(3) -0.11414(11) -0.4160(3) 0.0421(7) Uani 1 1 d . . .
N4 N 0.2419(3) -0.15436(11) -0.7855(3) 0.0408(7) Uani 1 1 d . . .
C1 C 0.4102(3) -0.05714(14) -0.6270(4) 0.0404(8) Uani 1 1 d . . .
C2 C 0.4212(3) -0.11410(13) -0.5744(3) 0.0384(8) Uani 1 1 d . . .
H2 H 0.4886 -0.1336 -0.6053 0.046 Uiso 1 1 calc R . .
C3 C 0.2907(3) -0.14104(15) -0.6291(4) 0.0438(9) Uani 1 1 d . . .
H3 H 0.2231 -0.1265 -0.5883 0.053 Uiso 1 1 calc R . .
C5 C 0.2721(4) -0.19742(16) -0.6718(4) 0.0555(10) Uani 1 1 d . . .
C6 C 0.5586(3) -0.13319(13) -0.3350(4) 0.0378(8) Uani 1 1 d . . .
C7 C 0.6676(3) -0.15407(14) -0.3845(3) 0.0384(8) Uani 1 1 d . . .
C8 C 0.7338(3) -0.12214(15) -0.4546(4) 0.0455(9) Uani 1 1 d . . .
H8 H 0.7117 -0.0859 -0.4704 0.055 Uiso 1 1 calc R . .
C9 C 0.8326(4) -0.14330(18) -0.5018(4) 0.0572(11) Uani 1 1 d . . .
H9 H 0.8771 -0.1216 -0.5511 0.069 Uiso 1 1 calc R . .
C10 C 0.8656(4) -0.19516(19) -0.4774(4) 0.0605(11) Uani 1 1 d . . .
H10 H 0.9326 -0.2094 -0.5107 0.073 Uiso 1 1 calc R . .
C11 C 0.8035(4) -0.22665(17) -0.4058(5) 0.0656(12) Uani 1 1 d . . .
H11 H 0.8287 -0.2625 -0.3871 0.079 Uiso 1 1 calc R . .
C12 C 0.7043(4) -0.20649(15) -0.3606(5) 0.0555(10) Uani 1 1 d . . .
H12 H 0.6602 -0.2288 -0.3123 0.067 Uiso 1 1 calc R . .
C13 C 0.5751(3) -0.13445(13) -0.1764(3) 0.0364(7) Uani 1 1 d . . .
C14 C 0.6972(3) -0.13796(14) -0.0752(4) 0.0439(8) Uani 1 1 d . . .
H14 H 0.7721 -0.1405 -0.1067 0.053 Uiso 1 1 calc R . .
C15 C 0.7102(3) -0.13780(15) 0.0716(4) 0.0468(9) Uani 1 1 d . . .
H15 H 0.7940 -0.1401 0.1404 0.056 Uiso 1 1 calc R . .
C16 C 0.6025(4) -0.13431(15) 0.1176(4) 0.0478(9) Uani 1 1 d . . .
H16 H 0.6119 -0.1345 0.2183 0.057 Uiso 1 1 calc R . .
C17 C 0.4801(3) -0.13057(15) 0.0184(4) 0.0467(9) Uani 1 1 d . . .
H17 H 0.4057 -0.1281 0.0507 0.056 Uiso 1 1 calc R . .
C18 C 0.4667(3) -0.13050(13) -0.1285(4) 0.0404(8) Uani 1 1 d . . .
H18 H 0.3828 -0.1277 -0.1969 0.048 Uiso 1 1 calc R . .
C19 C 0.1108(3) -0.09571(14) -1.0080(4) 0.0440(9) Uani 1 1 d . . .
C20 C 0.0989(4) -0.11419(16) -1.1448(4) 0.0553(10) Uani 1 1 d . . .
H20 H 0.0786 -0.1501 -1.1689 0.066 Uiso 1 1 calc R . .
C21 C 0.1172(4) -0.07910(17) -1.2470(5) 0.0606(11) Uani 1 1 d . . .
H21 H 0.1097 -0.0916 -1.3416 0.073 Uiso 1 1 calc R . .
C22 C 0.1457(4) -0.02672(17) -1.2156(5) 0.0566(10) Uani 1 1 d . . .
C23 C 0.1564(4) -0.00952(16) -1.0769(5) 0.0634(12) Uani 1 1 d . . .
H23 H 0.1760 0.0265 -1.0528 0.076 Uiso 1 1 calc R . .
C24 C 0.1390(4) -0.04339(16) -0.9726(4) 0.0564(10) Uani 1 1 d . . .
H24 H 0.1464 -0.0309 -0.8780 0.068 Uiso 1 1 calc R . .
C25 C 0.1622(5) 0.01147(19) -1.3282(5) 0.0770(14) Uani 1 1 d . . .
H25A H 0.1817 -0.0081 -1.4063 0.115 Uiso 1 1 calc R . .
H25B H 0.2337 0.0357 -1.2836 0.115 Uiso 1 1 calc R . .
H25C H 0.0818 0.0316 -1.3679 0.115 Uiso 1 1 calc R . .
C26 C 0.4788(5) 0.00142(15) -0.7804(4) 0.0625(12) Uani 1 1 d . . .
H26A H 0.3895 0.0147 -0.8132 0.094 Uiso 1 1 calc R . .
H26B H 0.5129 -0.0009 -0.8630 0.094 Uiso 1 1 calc R . .
H26C H 0.5329 0.0255 -0.7078 0.094 Uiso 1 1 calc R . .
C27 C 0.1618(5) -0.2264(2) -0.6399(5) 0.0877(17) Uani 1 1 d . . .
H27A H 0.1941 -0.2442 -0.5460 0.132 Uiso 1 1 calc R . .
H27B H 0.1260 -0.2526 -0.7158 0.132 Uiso 1 1 calc R . .
H27C H 0.0939 -0.2012 -0.6371 0.132 Uiso 1 1 calc R . .
C28 C 0.3843(5) -0.23094(17) -0.6781(5) 0.0714(13) Uani 1 1 d . . .
H28A H 0.4456 -0.2095 -0.7105 0.107 Uiso 1 1 calc R . .
H28B H 0.3527 -0.2600 -0.7462 0.107 Uiso 1 1 calc R . .
H28C H 0.4280 -0.2452 -0.5817 0.107 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 0 '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 0.006 '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 119.05(17) . . ?
O4 S1 N4 107.50(16) . . ?
O3 S1 N4 110.91(16) . . ?
O4 S1 C19 108.36(17) . . ?
O3 S1 C19 108.27(18) . . ?
N4 S1 C19 101.27(15) . . ?
C1 O2 C26 117.1(3) . . ?
C6 N1 C2 121.2(3) . . ?
C3 N4 C5 59.3(2) . . ?
C3 N4 S1 118.9(2) . . ?
C5 N4 S1 120.5(2) . . ?
O1 C1 O2 124.9(3) . . ?
O1 C1 C2 125.4(3) . . ?
O2 C1 C2 109.7(3) . . ?
N1 C2 C3 104.9(3) . . ?
N1 C2 C1 108.7(3) . . ?
C3 C2 C1 110.0(3) . . ?
N1 C2 H2 111.0 . . ?
C3 C2 H2 111.0 . . ?
C1 C2 H2 111.0 . . ?
N4 C3 C5 61.3(2) . . ?
N4 C3 C2 117.7(3) . . ?
C5 C3 C2 124.4(3) . . ?
N4 C3 H3 114.3 . . ?
C5 C3 H3 114.3 . . ?
C2 C3 H3 114.3 . . ?
C3 C5 C28 121.0(4) . . ?
C3 C5 C27 117.3(4) . . ?
C28 C5 C27 115.6(4) . . ?
C3 C5 N4 59.3(2) . . ?
C28 C5 N4 112.3(3) . . ?
C27 C5 N4 119.3(4) . . ?
N1 C6 C13 116.4(3) . . ?
N1 C6 C7 126.1(3) . . ?
C13 C6 C7 117.5(3) . . ?
C12 C7 C8 118.5(3) . . ?
C12 C7 C6 119.9(3) . . ?
C8 C7 C6 121.6(3) . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 120.1(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C11 C10 C9 120.7(4) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C7 121.0(4) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C18 C13 C14 119.2(3) . . ?
C18 C13 C6 119.5(3) . . ?
C14 C13 C6 121.3(3) . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.4(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C17 C18 C13 120.5(3) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 121.1(4) . . ?
C20 C19 S1 118.9(3) . . ?
C24 C19 S1 120.1(3) . . ?
C19 C20 C21 118.5(4) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 122.1(4) . . ?
C22 C21 H21 119.0 . . ?
C20 C21 H21 119.0 . . ?
C21 C22 C23 117.8(4) . . ?
C21 C22 C25 121.8(4) . . ?
C23 C22 C25 120.4(4) . . ?
C24 C23 C22 121.6(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C19 C24 C23 119.0(4) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
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 H26A 109.5 . . ?
O2 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O2 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C5 C27 H27A 109.5 . . ?
C5 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C5 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 . . ?
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 1.435(3) . ?
S1 O3 1.442(3) . ?
S1 N4 1.666(3) . ?
S1 C19 1.760(4) . ?
O1 C1 1.192(4) . ?
O2 C1 1.328(4) . ?
O2 C26 1.453(4) . ?
N1 C6 1.278(4) . ?
N1 C2 1.469(4) . ?
N4 C3 1.485(4) . ?
N4 C5 1.515(4) . ?
C1 C2 1.525(5) . ?
C2 C3 1.512(5) . ?
C2 H2 1.0000 . ?
C3 C5 1.486(5) . ?
C3 H3 1.0000 . ?
C5 C28 1.497(6) . ?
C5 C27 1.511(6) . ?
C6 C13 1.493(5) . ?
C6 C7 1.498(5) . ?
C7 C12 1.387(5) . ?
C7 C8 1.388(5) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.361(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.374(5) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.388(4) . ?
C13 C14 1.389(5) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.372(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.383(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.375(5) . ?
C19 C24 1.381(5) . ?
C20 C21 1.390(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(6) . ?
C22 C25 1.510(5) . ?
C23 C24 1.382(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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 -127.8(3) . . . . ?
O3 S1 N4 C3 3.9(3) . . . . ?
C19 S1 N4 C3 118.6(3) . . . . ?
O4 S1 N4 C5 -58.3(3) . . . . ?
O3 S1 N4 C5 73.4(3) . . . . ?
C19 S1 N4 C5 -171.9(3) . . . . ?
C26 O2 C1 O1 0.5(5) . . . . ?
C26 O2 C1 C2 178.6(3) . . . . ?
C6 N1 C2 C3 125.9(3) . . . . ?
C6 N1 C2 C1 -116.6(3) . . . . ?
O1 C1 C2 N1 -50.9(5) . . . . ?
O2 C1 C2 N1 131.0(3) . . . . ?
O1 C1 C2 C3 63.4(5) . . . . ?
O2 C1 C2 C3 -114.7(3) . . . . ?
S1 N4 C3 C5 110.3(3) . . . . ?
C5 N4 C3 C2 116.1(4) . . . . ?
S1 N4 C3 C2 -133.5(3) . . . . ?
N1 C2 C3 N4 -171.0(3) . . . . ?
C1 C2 C3 N4 72.3(4) . . . . ?
N1 C2 C3 C5 -98.2(4) . . . . ?
C1 C2 C3 C5 145.1(3) . . . . ?
N4 C3 C5 C28 99.0(4) . . . . ?
C2 C3 C5 C28 -6.5(5) . . . . ?
N4 C3 C5 C27 -109.6(4) . . . . ?
C2 C3 C5 C27 144.9(4) . . . . ?
C2 C3 C5 N4 -105.6(4) . . . . ?
S1 N4 C5 C3 -107.6(3) . . . . ?
C3 N4 C5 C28 -113.9(4) . . . . ?
S1 N4 C5 C28 138.5(3) . . . . ?
C3 N4 C5 C27 106.2(5) . . . . ?
S1 N4 C5 C27 -1.4(5) . . . . ?
C2 N1 C6 C13 -175.9(3) . . . . ?
C2 N1 C6 C7 4.2(5) . . . . ?
N1 C6 C7 C12 -118.2(4) . . . . ?
C13 C6 C7 C12 61.9(4) . . . . ?
N1 C6 C7 C8 61.7(5) . . . . ?
C13 C6 C7 C8 -118.2(4) . . . . ?
C12 C7 C8 C9 1.3(5) . . . . ?
C6 C7 C8 C9 -178.5(3) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 C12 1.6(7) . . . . ?
C10 C11 C12 C7 -1.2(7) . . . . ?
C8 C7 C12 C11 -0.3(6) . . . . ?
C6 C7 C12 C11 179.6(4) . . . . ?
N1 C6 C13 C18 18.9(5) . . . . ?
C7 C6 C13 C18 -161.3(3) . . . . ?
N1 C6 C13 C14 -159.2(3) . . . . ?
C7 C6 C13 C14 20.6(5) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
C6 C13 C14 C15 178.5(3) . . . . ?
C13 C14 C15 C16 0.2(6) . . . . ?
C14 C15 C16 C17 -0.4(6) . . . . ?
C15 C16 C17 C18 0.2(6) . . . . ?
C16 C17 C18 C13 0.4(6) . . . . ?
C14 C13 C18 C17 -0.6(5) . . . . ?
C6 C13 C18 C17 -178.8(3) . . . . ?
O4 S1 C19 C20 -14.0(4) . . . . ?
O3 S1 C19 C20 -144.4(3) . . . . ?
N4 S1 C19 C20 99.0(3) . . . . ?
O4 S1 C19 C24 165.7(3) . . . . ?
O3 S1 C19 C24 35.3(3) . . . . ?
N4 S1 C19 C24 -81.4(3) . . . . ?
C24 C19 C20 C21 0.7(6) . . . . ?
S1 C19 C20 C21 -179.7(3) . . . . ?
C19 C20 C21 C22 -0.5(6) . . . . ?
C20 C21 C22 C23 0.2(6) . . . . ?
C20 C21 C22 C25 -178.5(4) . . . . ?
C21 C22 C23 C24 0.0(6) . . . . ?
C25 C22 C23 C24 178.6(4) . . . . ?
C20 C19 C24 C23 -0.5(6) . . . . ?
S1 C19 C24 C23 179.8(3) . . . . ?
C22 C23 C24 C19 0.2(6) . . . . ?
