#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/23/8102345.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_8102345
loop_
_publ_author_name
'Huan Liang'
'Sylvain Canesi'
'Brian O. Patrick'
'Marco A. Ciufolini'
_publ_section_title
;
 Crystal structure of
 2,3,6a,9-tetrahydro-1H-6,9-methanopyrrolo[2,1-i][2,1]benzisothiazol-10(6H)-one
 5,5-dioxide, C11H13NO3S
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              83
_journal_volume                  224
_journal_year                    2009
_chemical_formula_sum            'C11 H13 N O3 S'
_chemical_formula_weight         239.28
_chemical_name_systematic
;
 2,3,6a,9-tetrahydro-1H-6,9-methanopyrrolo[2,1-i][2,1]benzisothiazol-10(6H)-one
 5,5-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.832(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.5644(17)
_cell_length_b                   16.574(2)
_cell_length_c                   12.1519(19)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.79
_cell_measurement_theta_min      2.36
_cell_volume                     2078.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGx (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'asrea 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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            23788
_diffrn_reflns_theta_full        27.81
_diffrn_reflns_theta_max         27.81
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.34
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         4903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+0.9812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                4311
_reflns_number_total             4903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2398.cff
_cod_data_source_block           mc015
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8102345
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
C1 C -0.32753(13) -0.03757(8) 0.26945(12) 0.0185(3) Uani 1 1 d . . .
C2 C -0.43491(13) -0.00834(8) 0.30216(12) 0.0169(3) Uani 1 1 d . . .
C3 C -0.51576(13) -0.08413(8) 0.29993(12) 0.0186(3) Uani 1 1 d . . .
H3 H -0.5739 -0.0730 0.3390 0.022 Uiso 1 1 calc R . .
C4 C -0.42740(14) -0.15443(9) 0.35951(14) 0.0235(3) Uani 1 1 d . . .
H4 H -0.4292 -0.1838 0.4259 0.028 Uiso 1 1 calc R . .
C5 C -0.34666(14) -0.17264(9) 0.31298(14) 0.0250(3) Uani 1 1 d . . .
H5 H -0.2862 -0.2157 0.3436 0.030 Uiso 1 1 calc R . .
C6 C -0.35830(14) -0.11958(8) 0.20758(14) 0.0218(3) Uani 1 1 d . . .
H6 H -0.2954 -0.1352 0.1757 0.026 Uiso 1 1 calc R . .
C7 C -0.50063(14) -0.12347(9) 0.10579(13) 0.0235(3) Uani 1 1 d . . .
H7A H -0.5122 -0.0867 0.0374 0.028 Uiso 1 1 calc R . .
H7B H -0.5211 -0.1790 0.0725 0.028 Uiso 1 1 calc R . .
C8 C -0.59362(13) -0.09871(8) 0.15955(13) 0.0199(3) Uani 1 1 d . . .
H8 H -0.6636 -0.1396 0.1406 0.024 Uiso 1 1 calc R . .
C13 C -0.52579(16) 0.12673(9) 0.24548(16) 0.0319(4) Uani 1 1 d . . .
H13A H -0.6139 0.1497 0.2007 0.038 Uiso 1 1 calc R . .
H13B H -0.4629 0.1642 0.2382 0.038 Uiso 1 1 calc R . .
C14 C -0.49195(16) 0.11154(10) 0.37971(16) 0.0323(4) Uani 1 1 d . . .
H14A H -0.5685 0.0927 0.3888 0.039 Uiso 1 1 calc R . .
H14B H -0.4569 0.1608 0.4300 0.039 Uiso 1 1 calc R . .
C15 C -0.38899(14) 0.04565(9) 0.41605(13) 0.0242(3) Uani 1 1 d . . .
H15A H -0.3834 0.0148 0.4881 0.029 Uiso 1 1 calc R . .
H15B H -0.3029 0.0691 0.4364 0.029 Uiso 1 1 calc R . .
N12 N -0.51878(11) 0.04542(7) 0.19641(11) 0.0203(2) Uani 1 1 d . . .
O10 O -0.69751(11) 0.01600(8) -0.01717(10) 0.0335(3) Uani 1 1 d . . .
O11 O -0.75392(10) 0.01654(7) 0.15371(11) 0.0313(3) Uani 1 1 d . . .
O16 O -0.22865(10) -0.00062(6) 0.29665(10) 0.0258(2) Uani 1 1 d . . .
S9 S -0.65882(3) -0.00012(2) 0.11082(3) 0.02121(10) Uani 1 1 d . . .
C17 C 0.12712(13) 0.19635(8) 0.32790(13) 0.0206(3) Uani 1 1 d . . .
C18 C 0.02694(13) 0.24804(8) 0.34735(12) 0.0177(3) Uani 1 1 d . . .
C19 C -0.07102(13) 0.18903(8) 0.36011(12) 0.0189(3) Uani 1 1 d . . .
H19 H -0.1284 0.2173 0.3895 0.023 Uiso 1 1 calc R . .
C20 C 0.00142(14) 0.12058(9) 0.44352(13) 0.0246(3) Uani 1 1 d . . .
H20 H -0.0085 0.1072 0.5148 0.029 Uiso 1 1 calc R . .
C21 C 0.08019(15) 0.07985(9) 0.41132(14) 0.0265(3) Uani 1 1 d . . .
H21 H 0.1312 0.0356 0.4577 0.032 Uiso 1 1 calc R . .
C22 C 0.08196(14) 0.10968(9) 0.29466(14) 0.0241(3) Uani 1 1 d . . .
H22 H 0.1424 0.0776 0.2735 0.029 Uiso 1 1 calc R . .
C23 C -0.05884(14) 0.10817(9) 0.18947(14) 0.0239(3) Uani 1 1 d . . .
H23A H -0.0604 0.1298 0.1128 0.029 Uiso 1 1 calc R . .
H23B H -0.0908 0.0519 0.1737 0.029 Uiso 1 1 calc R . .
C24 C -0.14756(13) 0.15936(8) 0.22555(12) 0.0189(3) Uani 1 1 d . . .
H24 H -0.2266 0.1285 0.2140 0.023 Uiso 1 1 calc R . .
C29 C -0.03826(16) 0.38226(9) 0.25833(14) 0.0266(3) Uani 1 1 d . . .
H29A H -0.1221 0.4089 0.2064 0.032 Uiso 1 1 calc R . .
H29B H 0.0309 0.4094 0.2454 0.032 Uiso 1 1 calc R . .
C30 C -0.00867(16) 0.38435(9) 0.39367(14) 0.0277(3) Uani 1 1 d . . .
H30A H -0.0884 0.3774 0.4037 0.033 Uiso 1 1 calc R . .
H30B H 0.0339 0.4356 0.4331 0.033 Uiso 1 1 calc R . .
C31 C 0.08311(14) 0.31261(9) 0.44729(13) 0.0244(3) Uani 1 1 d . . .
H31A H 0.1724 0.3270 0.4634 0.029 Uiso 1 1 calc R . .
H31B H 0.0842 0.2939 0.5251 0.029 Uiso 1 1 calc R . .
N28 N -0.04399(11) 0.29459(7) 0.22902(10) 0.0192(2) Uani 1 1 d . . .
O26 O -0.28704(10) 0.29330(7) 0.17214(11) 0.0308(3) Uani 1 1 d . . .
O27 O -0.21755(11) 0.24907(7) 0.01986(10) 0.0300(3) Uani 1 1 d . . .
O32 O 0.22968(11) 0.22254(7) 0.34026(12) 0.0330(3) Uani 1 1 d . . .
S25 S -0.18974(3) 0.25422(2) 0.14753(3) 0.01961(9) Uani 1 1 d . . .
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
O16 C1 C6 124.98(13) . . ?
O16 C1 C2 122.99(13) . . ?
C6 C1 C2 111.91(11) . . ?
N12 C2 C15 104.68(11) . . ?
N12 C2 C1 104.45(10) . . ?
C15 C2 C1 115.22(11) . . ?
N12 C2 C3 108.20(10) . . ?
C15 C2 C3 116.63(11) . . ?
C1 C2 C3 106.79(10) . . ?
C4 C3 C8 109.93(11) . . ?
C4 C3 C2 110.14(11) . . ?
C8 C3 C2 101.02(10) . . ?
C4 C3 H3 111.8 . . ?
C8 C3 H3 111.8 . . ?
C2 C3 H3 111.8 . . ?
C5 C4 C3 115.30(13) . . ?
C5 C4 H4 122.3 . . ?
C3 C4 H4 122.3 . . ?
C4 C5 C6 114.78(13) . . ?
C4 C5 H5 122.6 . . ?
C6 C5 H5 122.6 . . ?
C5 C6 C1 100.99(11) . . ?
C5 C6 C7 107.98(12) . . ?
C1 C6 C7 111.09(11) . . ?
C5 C6 H6 112.1 . . ?
C1 C6 H6 112.1 . . ?
C7 C6 H6 112.1 . . ?
C8 C7 C6 110.03(11) . . ?
C8 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 C8 C3 109.76(11) . . ?
C7 C8 S9 111.92(10) . . ?
C3 C8 S9 99.86(9) . . ?
C7 C8 H8 111.6 . . ?
C3 C8 H8 111.6 . . ?
S9 C8 H8 111.6 . . ?
N12 C13 C14 104.24(12) . . ?
N12 C13 H13A 110.9 . . ?
C14 C13 H13A 110.9 . . ?
N12 C13 H13B 110.9 . . ?
C14 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
C13 C14 C15 102.63(12) . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14B 111.2 . . ?
C15 C14 H14B 111.2 . . ?
H14A C14 H14B 109.2 . . ?
C14 C15 C2 104.49(12) . . ?
C14 C15 H15A 110.9 . . ?
C2 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C2 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C13 N12 C2 108.93(11) . . ?
C13 N12 S9 116.62(10) . . ?
C2 N12 S9 109.67(9) . . ?
O10 S9 O11 116.15(7) . . ?
O10 S9 N12 109.45(7) . . ?
O11 S9 N12 111.99(7) . . ?
O10 S9 C8 114.09(7) . . ?
O11 S9 C8 109.43(7) . . ?
N12 S9 C8 93.55(6) . . ?
O32 C17 C22 125.00(13) . . ?
O32 C17 C18 123.02(13) . . ?
C22 C17 C18 111.96(11) . . ?
N28 C18 C31 104.67(11) . . ?
N28 C18 C17 105.14(10) . . ?
C31 C18 C17 115.60(11) . . ?
N28 C18 C19 108.03(10) . . ?
C31 C18 C19 115.39(11) . . ?
C17 C18 C19 107.28(11) . . ?
C20 C19 C24 110.64(12) . . ?
C20 C19 C18 109.45(11) . . ?
C24 C19 C18 100.92(10) . . ?
C20 C19 H19 111.8 . . ?
C24 C19 H19 111.8 . . ?
C18 C19 H19 111.8 . . ?
C21 C20 C19 115.72(13) . . ?
C21 C20 H20 122.1 . . ?
C19 C20 H20 122.1 . . ?
C20 C21 C22 114.35(13) . . ?
C20 C21 H21 122.8 . . ?
C22 C21 H21 122.8 . . ?
C21 C22 C17 102.04(12) . . ?
C21 C22 C23 108.31(12) . . ?
C17 C22 C23 109.96(12) . . ?
C21 C22 H22 112.0 . . ?
C17 C22 H22 112.0 . . ?
C23 C22 H22 112.0 . . ?
C24 C23 C22 110.05(12) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 C19 109.83(11) . . ?
C23 C24 S25 113.03(9) . . ?
C19 C24 S25 99.79(9) . . ?
C23 C24 H24 111.2 . . ?
C19 C24 H24 111.2 . . ?
S25 C24 H24 111.2 . . ?
N28 C29 C30 104.16(11) . . ?
N28 C29 H29A 110.9 . . ?
C30 C29 H29A 110.9 . . ?
N28 C29 H29B 110.9 . . ?
C30 C29 H29B 110.9 . . ?
H29A C29 H29B 108.9 . . ?
C29 C30 C31 102.53(12) . . ?
C29 C30 H30A 111.3 . . ?
C31 C30 H30A 111.3 . . ?
C29 C30 H30B 111.3 . . ?
C31 C30 H30B 111.3 . . ?
H30A C30 H30B 109.2 . . ?
C18 C31 C30 103.99(11) . . ?
C18 C31 H31A 111.0 . . ?
C30 C31 H31A 111.0 . . ?
C18 C31 H31B 111.0 . . ?
C30 C31 H31B 111.0 . . ?
H31A C31 H31B 109.0 . . ?
C29 N28 C18 108.95(11) . . ?
C29 N28 S25 117.29(10) . . ?
C18 N28 S25 109.35(8) . . ?
O27 S25 O26 115.79(7) . . ?
O27 S25 N28 109.85(6) . . ?
O26 S25 N28 111.84(7) . . ?
O27 S25 C24 113.26(7) . . ?
O26 S25 C24 109.70(7) . . ?
N28 S25 C24 94.45(6) . . ?
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 O16 1.2044(17) . ?
C1 C6 1.5159(19) . ?
C1 C2 1.5428(18) . ?
C2 N12 1.5036(17) . ?
C2 C15 1.5280(19) . ?
C2 C3 1.5588(18) . ?
C3 C4 1.5027(19) . ?
C3 C8 1.5468(19) . ?
C3 H3 1.0000 . ?
C4 C5 1.326(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.509(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.551(2) . ?
C6 H6 1.0000 . ?
C7 C8 1.5447(19) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 S9 1.7850(15) . ?
C8 H8 1.0000 . ?
C13 N12 1.4906(19) . ?
C13 C14 1.517(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.527(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
N12 S9 1.6595(12) . ?
O10 S9 1.4361(12) . ?
O11 S9 1.4405(11) . ?
C17 O32 1.2070(17) . ?
C17 C22 1.519(2) . ?
C17 C18 1.5425(18) . ?
C18 N28 1.5069(17) . ?
C18 C31 1.5264(19) . ?
C18 C19 1.5564(18) . ?
C19 C20 1.500(2) . ?
C19 C24 1.5468(19) . ?
C19 H19 1.0000 . ?
C20 C21 1.327(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.510(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.551(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.5397(19) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 S25 1.7864(14) . ?
C24 H24 1.0000 . ?
C29 N28 1.4905(18) . ?
C29 C30 1.521(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.530(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
N28 S25 1.6621(12) . ?
O26 S25 1.4419(11) . ?
O27 S25 1.4378(11) . ?
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
O16 C1 C2 N12 87.43(15) . . . . ?
C6 C1 C2 N12 -96.26(12) . . . . ?
O16 C1 C2 C15 -26.81(19) . . . . ?
C6 C1 C2 C15 149.50(12) . . . . ?
O16 C1 C2 C3 -158.08(13) . . . . ?
C6 C1 C2 C3 18.23(14) . . . . ?
N12 C2 C3 C4 153.73(11) . . . . ?
C15 C2 C3 C4 -88.67(14) . . . . ?
C1 C2 C3 C4 41.80(14) . . . . ?
N12 C2 C3 C8 37.54(13) . . . . ?
C15 C2 C3 C8 155.13(12) . . . . ?
C1 C2 C3 C8 -74.39(12) . . . . ?
C8 C3 C4 C5 55.61(17) . . . . ?
C2 C3 C4 C5 -54.86(17) . . . . ?
C3 C4 C5 C6 -0.29(19) . . . . ?
C4 C5 C6 C1 60.23(16) . . . . ?
C4 C5 C6 C7 -56.41(17) . . . . ?
O16 C1 C6 C5 107.68(15) . . . . ?
C2 C1 C6 C5 -68.54(13) . . . . ?
O16 C1 C6 C7 -137.99(14) . . . . ?
C2 C1 C6 C7 45.78(15) . . . . ?
C5 C6 C7 C8 56.16(15) . . . . ?
C1 C6 C7 C8 -53.71(15) . . . . ?
C6 C7 C8 C3 -4.21(16) . . . . ?
C6 C7 C8 S9 105.71(12) . . . . ?
C4 C3 C8 C7 -49.95(15) . . . . ?
C2 C3 C8 C7 66.39(13) . . . . ?
C4 C3 C8 S9 -167.67(9) . . . . ?
C2 C3 C8 S9 -51.32(10) . . . . ?
N12 C13 C14 C15 36.43(15) . . . . ?
C13 C14 C15 C2 -37.76(15) . . . . ?
N12 C2 C15 C14 24.47(15) . . . . ?
C1 C2 C15 C14 138.58(12) . . . . ?
C3 C2 C15 C14 -95.03(14) . . . . ?
C14 C13 N12 C2 -21.85(15) . . . . ?
C14 C13 N12 S9 102.89(13) . . . . ?
C15 C2 N12 C13 -1.70(14) . . . . ?
C1 C2 N12 C13 -123.19(12) . . . . ?
C3 C2 N12 C13 123.32(12) . . . . ?
C15 C2 N12 S9 -130.43(10) . . . . ?
C1 C2 N12 S9 108.08(10) . . . . ?
C3 C2 N12 S9 -5.41(13) . . . . ?
C13 N12 S9 O10 94.71(12) . . . . ?
C2 N12 S9 O10 -140.92(10) . . . . ?
C13 N12 S9 O11 -35.58(13) . . . . ?
C2 N12 S9 O11 88.79(10) . . . . ?
C13 N12 S9 C8 -148.19(11) . . . . ?
C2 N12 S9 C8 -23.82(10) . . . . ?
C7 C8 S9 O10 42.45(12) . . . . ?
C3 C8 S9 O10 158.54(9) . . . . ?
C7 C8 S9 O11 174.48(9) . . . . ?
C3 C8 S9 O11 -69.42(10) . . . . ?
C7 C8 S9 N12 -70.70(10) . . . . ?
C3 C8 S9 N12 45.39(9) . . . . ?
O32 C17 C18 N28 81.00(16) . . . . ?
C22 C17 C18 N28 -100.22(13) . . . . ?
O32 C17 C18 C31 -33.9(2) . . . . ?
C22 C17 C18 C31 144.92(13) . . . . ?
O32 C17 C18 C19 -164.17(14) . . . . ?
C22 C17 C18 C19 14.61(15) . . . . ?
N28 C18 C19 C20 157.17(11) . . . . ?
C31 C18 C19 C20 -86.13(14) . . . . ?
C17 C18 C19 C20 44.29(14) . . . . ?
N28 C18 C19 C24 40.51(13) . . . . ?
C31 C18 C19 C24 157.20(11) . . . . ?
C17 C18 C19 C24 -72.38(12) . . . . ?
C24 C19 C20 C21 54.88(16) . . . . ?
C18 C19 C20 C21 -55.46(17) . . . . ?
C19 C20 C21 C22 -0.45(19) . . . . ?
C20 C21 C22 C17 59.96(16) . . . . ?
C20 C21 C22 C23 -56.03(17) . . . . ?
O32 C17 C22 C21 112.78(16) . . . . ?
C18 C17 C22 C21 -65.97(14) . . . . ?
O32 C17 C22 C23 -132.43(15) . . . . ?
C18 C17 C22 C23 48.82(15) . . . . ?
C21 C22 C23 C24 56.85(15) . . . . ?
C17 C22 C23 C24 -53.89(15) . . . . ?
C22 C23 C24 C19 -5.56(16) . . . . ?
C22 C23 C24 S25 104.91(12) . . . . ?
C20 C19 C24 C23 -48.39(15) . . . . ?
C18 C19 C24 C23 67.40(13) . . . . ?
C20 C19 C24 S25 -167.36(9) . . . . ?
C18 C19 C24 S25 -51.57(10) . . . . ?
N28 C29 C30 C31 36.43(15) . . . . ?
N28 C18 C31 C30 26.56(14) . . . . ?
C17 C18 C31 C30 141.69(12) . . . . ?
C19 C18 C31 C30 -92.02(14) . . . . ?
C29 C30 C31 C18 -39.04(15) . . . . ?
C30 C29 N28 C18 -20.47(15) . . . . ?
C30 C29 N28 S25 104.37(12) . . . . ?
C31 C18 N28 C29 -3.86(14) . . . . ?
C17 C18 N28 C29 -126.10(12) . . . . ?
C19 C18 N28 C29 119.59(12) . . . . ?
C31 C18 N28 S25 -133.24(10) . . . . ?
C17 C18 N28 S25 104.52(10) . . . . ?
C19 C18 N28 S25 -9.78(12) . . . . ?
C29 N28 S25 O27 98.54(11) . . . . ?
C18 N28 S25 O27 -136.81(9) . . . . ?
C29 N28 S25 O26 -31.47(12) . . . . ?
C18 N28 S25 O26 93.17(10) . . . . ?
C29 N28 S25 C24 -144.76(10) . . . . ?
C18 N28 S25 C24 -20.12(10) . . . . ?
C23 C24 S25 O27 40.68(12) . . . . ?
C19 C24 S25 O27 157.26(8) . . . . ?
C23 C24 S25 O26 171.74(10) . . . . ?
C19 C24 S25 O26 -71.68(10) . . . . ?
C23 C24 S25 N28 -73.16(10) . . . . ?
C19 C24 S25 N28 43.42(9) . . . . ?
