#------------------------------------------------------------------------------
#$Date: 2016-03-21 03:15:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178427 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/48/4024866.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_4024866
loop_
_publ_author_name
'Jennifer A. Kozak'
'Jennifer M. Dodd'
'Tyler J. Harrison'
'Katherine J. Jardine'
'Brian O. Patrick'
'Gregory R. Dake'
_publ_section_title
;
Enamides and Enesulfonamides as Nucleophiles: Formation of Complex Ring
Systems through a Platinum(II)-Catalyzed Addition/Friedel-Crafts Pathway
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6929
_journal_page_last               6935
_journal_paper_doi               10.1021/jo901512m
_journal_volume                  74
_journal_year                    2009
_chemical_formula_sum            'C23 H25 N O2 S'
_chemical_formula_weight         379.50
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.225(2)
_cell_angle_beta                 106.497(2)
_cell_angle_gamma                117.853(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1897(6)
_cell_length_b                   10.7592(7)
_cell_length_c                   10.8037(6)
_cell_measurement_reflns_used    6964
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.29
_cell_volume                     962.65(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16435
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablet
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.392
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         4585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0716P)²+0.3413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                3811
_reflns_number_total             4585
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo901512m_si_002.cif
_cod_data_source_block           gd017
_cod_database_code               4024866
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5269(2) -0.1893(2) 0.07479(15) 0.0357(4) Uani 1 1 d . . .
H1A H 0.4593 -0.1457 0.0676 0.043 Uiso 1 1 calc R . .
H1B H 0.4548 -0.2967 0.0347 0.043 Uiso 1 1 calc R . .
C2 C 0.6336(2) -0.1283(2) -0.00310(16) 0.0384(4) Uani 1 1 d . . .
H2A H 0.5666 -0.1454 -0.0972 0.046 Uiso 1 1 calc R . .
H2B H 0.6923 -0.1798 -0.0049 0.046 Uiso 1 1 calc R . .
C3 C 0.7528(2) 0.03488(19) 0.06123(15) 0.0358(4) Uani 1 1 d . . .
H3A H 0.6931 0.0864 0.0542 0.043 Uiso 1 1 calc R . .
H3B H 0.8232 0.0710 0.0103 0.043 Uiso 1 1 calc R . .
C5 C 0.85858(19) 0.07409(17) 0.21112(15) 0.0296(3) Uani 1 1 d . . .
C6 C 0.99674(18) 0.04787(18) 0.22722(17) 0.0338(3) Uani 1 1 d . B .
H6A H 0.9562 -0.0486 0.1662 0.041 Uiso 1 1 calc R . .
H6B H 1.0426 0.0469 0.3209 0.041 Uiso 1 1 calc R . .
C7 C 1.1271(2) 0.1691(2) 0.19406(19) 0.0432(4) Uani 1 1 d . . .
H7A H 1.2191 0.1548 0.2099 0.052 Uiso 1 1 calc R A 1
H7B H 1.0840 0.1636 0.0978 0.052 Uiso 1 1 calc R A 1
C8 C 1.1837(2) 0.3190(2) 0.2809(2) 0.0476(4) Uani 1 1 d . B 1
H8A H 1.2659 0.3391 0.3685 0.057 Uiso 1 1 calc R B 1
H8B H 1.2373 0.3932 0.2371 0.057 Uiso 1 1 calc R B 1
C9 C 1.0611(3) 0.3410(3) 0.3079(2) 0.0407(6) Uani 0.828(5) 1 d P B 1
H9 H 1.0890 0.4373 0.3487 0.049 Uiso 0.828(5) 1 calc PR B 1
C10 C 0.9138(3) 0.2309(2) 0.27698(19) 0.0317(5) Uani 0.828(5) 1 d P B 1
C11 C 0.7852(2) 0.23472(19) 0.31884(17) 0.0385(4) Uani 1 1 d . . .
C12 C 0.7542(3) 0.3423(2) 0.3527(2) 0.0529(5) Uani 1 1 d . B .
H12 H 0.8209 0.4394 0.3507 0.063 Uiso 1 1 calc R . .
C13 C 0.6250(3) 0.3075(2) 0.3895(2) 0.0578(6) Uani 1 1 d . . .
H13 H 0.6034 0.3815 0.4134 0.069 Uiso 1 1 calc R B .
C14 C 0.5254(2) 0.1653(2) 0.39215(17) 0.0461(5) Uani 1 1 d . B .
H14 H 0.4369 0.1427 0.4179 0.055 Uiso 1 1 calc R . .
C15 C 0.55717(19) 0.05694(18) 0.35670(16) 0.0337(3) Uani 1 1 d . . .
H15 H 0.4905 -0.0406 0.3576 0.040 Uiso 1 1 calc R B .
C16 C 0.68698(18) 0.09341(17) 0.32030(14) 0.0291(3) Uani 1 1 d . B .
C17 C 0.74980(18) -0.00475(17) 0.28801(14) 0.0287(3) Uani 1 1 d . B .
H17 H 0.8202 -0.0028 0.3752 0.034 Uiso 1 1 calc R . .
C18 C 0.77647(17) -0.30869(15) 0.25113(15) 0.0269(3) Uani 1 1 d . . .
C19 C 0.75076(19) -0.37391(17) 0.12117(16) 0.0320(3) Uani 1 1 d . . .
H19 H 0.6492 -0.4147 0.0503 0.038 Uiso 1 1 calc R . .
C20 C 0.8740(2) -0.37890(18) 0.09614(17) 0.0356(4) Uani 1 1 d . . .
H20 H 0.8571 -0.4215 0.0071 0.043 Uiso 1 1 calc R . .
C21 C 1.02273(19) -0.32252(17) 0.19937(18) 0.0356(4) Uani 1 1 d . . .
C22 C 1.04445(19) -0.26203(17) 0.32900(17) 0.0350(4) Uani 1 1 d . . .
H22 H 1.1443 -0.2255 0.4007 0.042 Uiso 1 1 calc R . .
C23 C 0.92257(19) -0.25409(16) 0.35563(15) 0.0307(3) Uani 1 1 d . . .
H23 H 0.9392 -0.2116 0.4447 0.037 Uiso 1 1 calc R . .
C24 C 1.1570(2) -0.3267(3) 0.1701(2) 0.0564(6) Uani 1 1 d . . .
H24A H 1.2524 -0.2277 0.2036 0.085 Uiso 1 1 calc R . .
H24B H 1.1237 -0.3634 0.0727 0.085 Uiso 1 1 calc R . .
H24C H 1.1820 -0.3918 0.2150 0.085 Uiso 1 1 calc R . .
N1 N 0.62177(15) -0.15779(14) 0.21781(12) 0.0297(3) Uani 1 1 d . . .
O1 O 0.47407(14) -0.41962(14) 0.20091(14) 0.0442(3) Uani 1 1 d . . .
O2 O 0.67345(16) -0.23771(14) 0.42194(12) 0.0420(3) Uani 1 1 d . . .
S1 S 0.62501(5) -0.28784(4) 0.27937(4) 0.03117(13) Uani 1 1 d . B .
C9B C 0.9947(13) 0.2523(11) 0.2746(9) 0.022(2) Uiso 0.172(5) 1 d P B 2
C10B C 0.9445(10) 0.3330(9) 0.3294(8) 0.025(2) Uiso 0.172(5) 1 d P B 2
H10B H 1.0046 0.4364 0.3678 0.030 Uiso 0.172(5) 1 calc PR B 2
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
N1 C1 C2 111.58(13) . . ?
N1 C1 H1A 109.3 . . ?
C2 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
C2 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 C3 110.62(13) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C5 113.59(13) . . ?
C2 C3 H3A 108.8 . . ?
C5 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C5 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C10 C5 C6 113.35(15) . . ?
C10 C5 C3 107.48(13) . . ?
C6 C5 C3 112.00(13) . . ?
C10 C5 C17 98.82(13) . . ?
C6 C5 C17 114.81(12) . . ?
C3 C5 C17 109.44(13) . . ?
C10 C5 C9B 27.0(3) . . ?
C6 C5 C9B 87.9(4) . . ?
C3 C5 C9B 111.9(3) . . ?
C17 C5 C9B 119.4(3) . . ?
C5 C6 C7 109.95(14) . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C7 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C6 110.52(15) . . ?
C8 C7 H7A 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C9 C8 C7 117.16(17) . . ?
C9 C8 H8A 108.0 . . ?
C7 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
C10 C9 C8 121.8(2) . . ?
C10 C9 H9 119.1 . . ?
C8 C9 H9 119.1 . . ?
C9 C10 C5 122.7(2) . . ?
C9 C10 C11 126.81(19) . . ?
C5 C10 C11 109.88(16) . . ?
C12 C11 C16 120.30(17) . . ?
C12 C11 C10B 95.3(4) . . ?
C16 C11 C10B 141.6(4) . . ?
C12 C11 C10 134.38(17) . . ?
C16 C11 C10 105.32(15) . . ?
C10B C11 C10 41.0(3) . . ?
C11 C12 C13 119.09(18) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C12 C13 C14 121.14(17) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 119.30(17) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 118.93(16) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C11 121.23(15) . . ?
C15 C16 C17 127.39(15) . . ?
C11 C16 C17 111.22(14) . . ?
N1 C17 C16 113.09(12) . . ?
N1 C17 C5 115.66(12) . . ?
C16 C17 C5 104.46(12) . . ?
N1 C17 H17 107.8 . . ?
C16 C17 H17 107.8 . . ?
C5 C17 H17 107.8 . . ?
C23 C18 C19 120.34(14) . . ?
C23 C18 S1 120.40(12) . . ?
C19 C18 S1 119.18(11) . . ?
C20 C19 C18 119.47(14) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 121.10(15) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 118.57(15) . . ?
C22 C21 C24 120.93(16) . . ?
C20 C21 C24 120.50(16) . . ?
C21 C22 C23 121.08(14) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C18 C23 C22 119.39(14) . . ?
C18 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C17 N1 C1 116.28(13) . . ?
C17 N1 S1 119.91(10) . . ?
C1 N1 S1 120.85(11) . . ?
O2 S1 O1 120.38(8) . . ?
O2 S1 N1 107.23(7) . . ?
O1 S1 N1 106.43(7) . . ?
O2 S1 C18 107.16(7) . . ?
O1 S1 C18 107.64(7) . . ?
N1 S1 C18 107.42(7) . . ?
C10B C9B C5 114.5(8) . . ?
C9B C10B C11 107.6(7) . . ?
C9B C10B H10B 126.2 . . ?
C11 C10B H10B 126.2 . . ?
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
C1 N1 1.4728(19) . ?
C1 C2 1.514(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.518(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C5 1.549(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C5 C10 1.515(2) . ?
C5 C6 1.528(2) . ?
C5 C17 1.561(2) . ?
C5 C9B 1.662(11) . ?
C6 C7 1.532(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.519(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.473(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.317(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.518(3) . ?
C11 C12 1.374(3) . ?
C11 C16 1.381(2) . ?
C11 C10B 1.425(8) . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.392(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.379(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.525(2) . ?
C17 N1 1.466(2) . ?
C17 H17 1.0000 . ?
C18 C23 1.386(2) . ?
C18 C19 1.392(2) . ?
C18 S1 1.7610(15) . ?
C19 C20 1.380(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(2) . ?
C21 C24 1.508(2) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 S1 1.6228(13) . ?
O1 S1 1.4337(13) . ?
O2 S1 1.4305(12) . ?
C9B C10B 1.357(13) . ?
C10B H10B 0.9500 . ?
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
N1 C1 C2 C3 -55.45(18) . . . . ?
C1 C2 C3 C5 56.59(18) . . . . ?
C2 C3 C5 C10 -155.30(15) . . . . ?
C2 C3 C5 C6 79.57(17) . . . . ?
C2 C3 C5 C17 -48.94(17) . . . . ?
C2 C3 C5 C9B 176.4(4) . . . . ?
C10 C5 C6 C7 -46.78(19) . . . . ?
C3 C5 C6 C7 75.05(17) . . . . ?
C17 C5 C6 C7 -159.34(14) . . . . ?
C9B C5 C6 C7 -37.8(3) . . . . ?
C5 C6 C7 C8 55.86(19) . . . . ?
C6 C7 C8 C9 -38.6(2) . . . . ?
C7 C8 C9 C10 10.5(3) . . . . ?
C8 C9 C10 C5 -0.3(3) . . . . ?
C8 C9 C10 C11 169.57(17) . . . . ?
C6 C5 C10 C9 19.5(2) . . . . ?
C3 C5 C10 C9 -104.8(2) . . . . ?
C17 C5 C10 C9 141.45(18) . . . . ?
C9B C5 C10 C9 -0.7(6) . . . . ?
C6 C5 C10 C11 -151.94(14) . . . . ?
C3 C5 C10 C11 83.75(16) . . . . ?
C17 C5 C10 C11 -29.96(16) . . . . ?
C9B C5 C10 C11 -172.1(7) . . . . ?
C9 C10 C11 C12 26.6(3) . . . . ?
C5 C10 C11 C12 -162.43(19) . . . . ?
C9 C10 C11 C16 -152.79(19) . . . . ?
C5 C10 C11 C16 18.17(18) . . . . ?
C9 C10 C11 C10B 4.7(5) . . . . ?
C5 C10 C11 C10B 175.6(5) . . . . ?
C16 C11 C12 C13 0.7(3) . . . . ?
C10B C11 C12 C13 -164.3(4) . . . . ?
C10 C11 C12 C13 -178.59(19) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 -0.2(3) . . . . ?
C13 C14 C15 C16 0.3(2) . . . . ?
C14 C15 C16 C11 0.1(2) . . . . ?
C14 C15 C16 C17 175.23(14) . . . . ?
C12 C11 C16 C15 -0.7(2) . . . . ?
C10B C11 C16 C15 155.0(6) . . . . ?
C10 C11 C16 C15 178.85(14) . . . . ?
C12 C11 C16 C17 -176.46(15) . . . . ?
C10B C11 C16 C17 -20.8(6) . . . . ?
C10 C11 C16 C17 3.04(17) . . . . ?
C15 C16 C17 N1 35.9(2) . . . . ?
C11 C16 C17 N1 -148.62(13) . . . . ?
C15 C16 C17 C5 162.49(15) . . . . ?
C11 C16 C17 C5 -22.02(16) . . . . ?
C10 C5 C17 N1 155.03(13) . . . . ?
C6 C5 C17 N1 -84.06(16) . . . . ?
C3 C5 C17 N1 42.87(17) . . . . ?
C9B C5 C17 N1 173.6(4) . . . . ?
C10 C5 C17 C16 30.04(15) . . . . ?
C6 C5 C17 C16 150.96(13) . . . . ?
C3 C5 C17 C16 -82.11(14) . . . . ?
C9B C5 C17 C16 48.7(4) . . . . ?
C23 C18 C19 C20 -2.4(2) . . . . ?
S1 C18 C19 C20 174.29(12) . . . . ?
C18 C19 C20 C21 1.4(3) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C19 C20 C21 C24 -179.08(17) . . . . ?
C20 C21 C22 C23 -1.6(2) . . . . ?
C24 C21 C22 C23 178.09(17) . . . . ?
C19 C18 C23 C22 1.4(2) . . . . ?
S1 C18 C23 C22 -175.22(11) . . . . ?
C21 C22 C23 C18 0.6(2) . . . . ?
C16 C17 N1 C1 74.57(16) . . . . ?
C5 C17 N1 C1 -45.84(17) . . . . ?
C16 C17 N1 S1 -124.70(12) . . . . ?
C5 C17 N1 S1 114.90(13) . . . . ?
C2 C1 N1 C17 51.20(18) . . . . ?
C2 C1 N1 S1 -109.34(15) . . . . ?
C17 N1 S1 O2 41.25(13) . . . . ?
C1 N1 S1 O2 -158.91(12) . . . . ?
C17 N1 S1 O1 171.29(11) . . . . ?
C1 N1 S1 O1 -28.86(14) . . . . ?
C17 N1 S1 C18 -73.65(12) . . . . ?
C1 N1 S1 C18 86.20(13) . . . . ?
C23 C18 S1 O2 -11.23(15) . . . . ?
C19 C18 S1 O2 172.06(12) . . . . ?
C23 C18 S1 O1 -142.04(13) . . . . ?
C19 C18 S1 O1 41.26(14) . . . . ?
C23 C18 S1 N1 103.71(13) . . . . ?
C19 C18 S1 N1 -73.00(13) . . . . ?
C10 C5 C9B C10B 3.9(4) . . . . ?
C6 C5 C9B C10B -157.6(6) . . . . ?
C3 C5 C9B C10B 89.5(7) . . . . ?
C17 C5 C9B C10B -40.2(8) . . . . ?
C5 C9B C10B C11 2.0(8) . . . . ?
C12 C11 C10B C9B -168.3(6) . . . . ?
C16 C11 C10B C9B 32.7(9) . . . . ?
C10 C11 C10B C9B -3.8(4) . . . . ?
