#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/40/2224062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2224062
loop_
_publ_author_name
'Chinnakali, K.'
'Sudha, D.'
'Jayagobi, M.'
'Raghunathan, R.'
'Fun, Hoong-Kun'
_publ_section_title
3-Benzyl-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1H-pyrrolo[3,4-b]quinoline
_journal_coeditor_code           WN2361
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2923
_journal_paper_doi               10.1107/S1600536809044547
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C31 H30 N2 O2 S'
_chemical_formula_moiety         'C31 H30 N2 O2 S'
_chemical_formula_sum            'C31 H30 N2 O2 S'
_chemical_formula_weight         494.63
_chemical_name_systematic
;
3-Benzyl-9-phenyl-2-tosyl-2,3,3a,4,9,9a-hexahydro-1H-
pyrrolo[3,4-b]quinoline
;
_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                100.930(2)
_cell_angle_beta                 108.5770(10)
_cell_angle_gamma                114.5390(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9521(3)
_cell_length_b                   11.2563(3)
_cell_length_c                   12.5132(3)
_cell_measurement_reflns_used    9232
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.007
_cell_measurement_theta_min      2.258
_cell_volume                     1234.00(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27773
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9633
_exptl_absorpt_correction_T_min  0.7609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             524
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.510
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6486
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.046P)²+0.7475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1122
_reflns_number_gt                5001
_reflns_number_total             6486
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wn2361.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2224062
_cod_database_fobs_code          2224062
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.36310(4) 0.70596(4) -0.01644(4) 0.01857(10) Uani d . 1 . .
O O1 0.25363(13) 0.74003(13) -0.07610(11) 0.0250(3) Uani d . 1 . .
O O2 0.40078(13) 0.62325(12) -0.08784(10) 0.0240(3) Uani d . 1 . .
N N1 0.51710(14) 0.85539(13) 0.07238(12) 0.0173(3) Uani d . 1 . .
N N2 0.87750(15) 1.02866(14) 0.33742(12) 0.0179(3) Uani d . 1 . .
H H1N2 0.939(2) 1.009(2) 0.3253(18) 0.026(5) Uiso d . 1 . .
C C1 0.50851(17) 0.96845(16) 0.14938(14) 0.0181(3) Uani d . 1 . .
H H1A 0.4181 0.9292 0.1604 0.022 Uiso calc R 1 . .
H H1B 0.5109 1.0381 0.1136 0.022 Uiso calc R 1 . .
C C2 0.64811(17) 1.03222(15) 0.26952(14) 0.0150(3) Uani d . 1 . .
H H2 0.6244 0.9770 0.3194 0.018 Uiso calc R 1 . .
C C3 0.72246(17) 1.18825(15) 0.34620(14) 0.0151(3) Uani d . 1 . .
H H3 0.7343 1.2408 0.2925 0.018 Uiso calc R 1 . .
C C4 0.87963(17) 1.23749(16) 0.44241(14) 0.0158(3) Uani d . 1 . .
C C5 0.95793(18) 1.36418(16) 0.54193(15) 0.0185(3) Uani d . 1 . .
H H5 0.9122 1.4167 0.5496 0.022 Uiso calc R 1 . .
C C6 1.10111(18) 1.41433(17) 0.62954(15) 0.0210(3) Uani d . 1 . .
H H6 1.1509 1.4995 0.6945 0.025 Uiso calc R 1 . .
C C7 1.16958(18) 1.33567(17) 0.61916(15) 0.0215(3) Uani d . 1 . .
H H7 1.2659 1.3683 0.6774 0.026 Uiso calc R 1 . .
C C8 1.09513(18) 1.20931(17) 0.52270(15) 0.0194(3) Uani d . 1 . .
H H8 1.1414 1.1570 0.5169 0.023 Uiso calc R 1 . .
C C9 0.95044(17) 1.15885(16) 0.43336(14) 0.0165(3) Uani d . 1 . .
C C10 0.75726(17) 1.00918(16) 0.23056(14) 0.0156(3) Uani d . 1 . .
H H10 0.7982 1.0779 0.1954 0.019 Uiso calc R 1 . .
C C11 0.66205(17) 0.86091(16) 0.13260(14) 0.0171(3) Uani d . 1 . .
H H11 0.6487 0.7906 0.1703 0.021 Uiso calc R 1 . .
C C12 0.30055(17) 0.61554(16) 0.07342(14) 0.0183(3) Uani d . 1 . .
C C13 0.35945(18) 0.53371(16) 0.11236(15) 0.0207(3) Uani d . 1 . .
H H13 0.4332 0.5291 0.0933 0.025 Uiso calc R 1 . .
C C14 0.30604(19) 0.45969(17) 0.17978(15) 0.0218(3) Uani d . 1 . .
H H14 0.3452 0.4057 0.2060 0.026 Uiso calc R 1 . .
C C15 0.19503(18) 0.46425(16) 0.20920(15) 0.0202(3) Uani d . 1 . .
C C16 0.13799(18) 0.54575(17) 0.16856(15) 0.0217(3) Uani d . 1 . .
H H16 0.0632 0.5492 0.1866 0.026 Uiso calc R 1 . .
C C17 0.19011(18) 0.62183(16) 0.10184(15) 0.0208(3) Uani d . 1 . .
H H17 0.1515 0.6765 0.0764 0.025 Uiso calc R 1 . .
C C18 0.1399(2) 0.38679(18) 0.28517(17) 0.0254(4) Uani d . 1 . .
H H18A 0.0355 0.3553 0.2593 0.038 Uiso calc R 1 . .
H H18B 0.1958 0.4487 0.3691 0.038 Uiso calc R 1 . .
H H18C 0.1533 0.3070 0.2755 0.038 Uiso calc R 1 . .
C C19 0.63082(17) 1.21998(16) 0.40329(14) 0.0164(3) Uani d . 1 . .
C C20 0.61254(18) 1.17490(17) 0.49677(15) 0.0205(3) Uani d . 1 . .
H H20 0.6525 1.1206 0.5211 0.025 Uiso calc R 1 . .
C C21 0.53582(19) 1.20987(18) 0.55365(16) 0.0254(4) Uani d . 1 . .
H H21 0.5250 1.1796 0.6160 0.031 Uiso calc R 1 . .
C C22 0.47489(19) 1.29029(18) 0.51758(17) 0.0270(4) Uani d . 1 . .
H H22 0.4227 1.3134 0.5553 0.032 Uiso calc R 1 . .
C C23 0.49216(19) 1.33563(18) 0.42575(16) 0.0248(4) Uani d . 1 . .
H H23 0.4523 1.3902 0.4021 0.030 Uiso calc R 1 . .
C C24 0.56895(18) 1.30027(16) 0.36793(15) 0.0200(3) Uani d . 1 . .
H H24 0.5789 1.3305 0.3054 0.024 Uiso calc R 1 . .
C C25 0.72722(18) 0.83906(18) 0.04379(15) 0.0213(3) Uani d . 1 . .
H H25A 0.6672 0.7416 -0.0120 0.026 Uiso calc R 1 . .
H H25B 0.7235 0.8977 -0.0034 0.026 Uiso calc R 1 . .
C C26 0.88731(18) 0.87601(17) 0.11140(14) 0.0193(3) Uani d . 1 . .
C C27 1.00564(19) 1.00373(17) 0.12935(15) 0.0219(3) Uani d . 1 . .
H H27 0.9855 1.0633 0.0942 0.026 Uiso calc R 1 . .
C C28 1.1526(2) 1.04302(18) 0.19876(16) 0.0251(4) Uani d . 1 . .
H H28 1.2304 1.1272 0.2077 0.030 Uiso calc R 1 . .
C C29 1.18447(19) 0.95779(19) 0.25491(16) 0.0262(4) Uani d . 1 . .
H H29 1.2833 0.9853 0.3030 0.031 Uiso calc R 1 . .
C C30 1.0679(2) 0.83100(19) 0.23886(17) 0.0259(4) Uani d . 1 . .
H H30 1.0886 0.7739 0.2773 0.031 Uiso calc R 1 . .
C C31 0.92062(19) 0.78886(17) 0.16586(16) 0.0226(4) Uani d . 1 . .
H H31 0.8434 0.7019 0.1531 0.027 Uiso calc R 1 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 S1 O2 . . 119.68(7) ?
O1 S1 N1 . . 106.27(7) ?
O2 S1 N1 . . 106.96(7) ?
O1 S1 C12 . . 107.58(8) ?
O2 S1 C12 . . 107.09(7) ?
N1 S1 C12 . . 108.93(7) ?
C11 N1 C1 . . 111.99(12) ?
C11 N1 S1 . . 120.85(10) ?
C1 N1 S1 . . 118.57(10) ?
C9 N2 C10 . . 114.33(12) ?
C9 N2 H1N2 . . 111.4(14) ?
C10 N2 H1N2 . . 116.0(14) ?
N1 C1 C2 . . 103.14(12) ?
N1 C1 H1A . . 111.1 ?
C2 C1 H1A . . 111.1 ?
N1 C1 H1B . . 111.1 ?
C2 C1 H1B . . 111.1 ?
H1A C1 H1B . . 109.1 ?
C10 C2 C1 . . 103.00(12) ?
C10 C2 C3 . . 109.13(12) ?
C1 C2 C3 . . 118.14(13) ?
C10 C2 H2 . . 108.7 ?
C1 C2 H2 . . 108.7 ?
C3 C2 H2 . . 108.7 ?
C19 C3 C2 . . 113.47(12) ?
C19 C3 C4 . . 111.61(12) ?
C2 C3 C4 . . 108.54(12) ?
C19 C3 H3 . . 107.7 ?
C2 C3 H3 . . 107.7 ?
C4 C3 H3 . . 107.7 ?
C5 C4 C9 . . 117.86(14) ?
C5 C4 C3 . . 120.29(13) ?
C9 C4 C3 . . 121.85(13) ?
C6 C5 C4 . . 122.35(15) ?
C6 C5 H5 . . 118.8 ?
C4 C5 H5 . . 118.8 ?
C5 C6 C7 . . 119.10(15) ?
C5 C6 H6 . . 120.4 ?
C7 C6 H6 . . 120.4 ?
C8 C7 C6 . . 120.19(15) ?
C8 C7 H7 . . 119.9 ?
C6 C7 H7 . . 119.9 ?
C7 C8 C9 . . 120.77(15) ?
C7 C8 H8 . . 119.6 ?
C9 C8 H8 . . 119.6 ?
C8 C9 N2 . . 119.04(14) ?
C8 C9 C4 . . 119.73(14) ?
N2 C9 C4 . . 121.22(14) ?
N2 C10 C2 . . 107.97(13) ?
N2 C10 C11 . . 115.04(12) ?
C2 C10 C11 . . 104.70(12) ?
N2 C10 H10 . . 109.6 ?
C2 C10 H10 . . 109.6 ?
C11 C10 H10 . . 109.6 ?
N1 C11 C10 . . 100.91(11) ?
N1 C11 C25 . . 112.14(13) ?
C10 C11 C25 . . 113.02(13) ?
N1 C11 H11 . . 110.2 ?
C10 C11 H11 . . 110.2 ?
C25 C11 H11 . . 110.2 ?
C17 C12 C13 . . 120.33(15) ?
C17 C12 S1 . . 120.10(13) ?
C13 C12 S1 . . 119.54(13) ?
C14 C13 C12 . . 118.98(15) ?
C14 C13 H13 . . 120.5 ?
C12 C13 H13 . . 120.5 ?
C13 C14 C15 . . 121.68(15) ?
C13 C14 H14 . . 119.2 ?
C15 C14 H14 . . 119.2 ?
C16 C15 C14 . . 118.02(16) ?
C16 C15 C18 . . 120.34(15) ?
C14 C15 C18 . . 121.62(15) ?
C17 C16 C15 . . 121.59(16) ?
C17 C16 H16 . . 119.2 ?
C15 C16 H16 . . 119.2 ?
C16 C17 C12 . . 119.40(15) ?
C16 C17 H17 . . 120.3 ?
C12 C17 H17 . . 120.3 ?
C15 C18 H18A . . 109.5 ?
C15 C18 H18B . . 109.5 ?
H18A C18 H18B . . 109.5 ?
C15 C18 H18C . . 109.5 ?
H18A C18 H18C . . 109.5 ?
H18B C18 H18C . . 109.5 ?
C24 C19 C20 . . 118.41(15) ?
C24 C19 C3 . . 120.85(14) ?
C20 C19 C3 . . 120.67(14) ?
C21 C20 C19 . . 120.97(16) ?
C21 C20 H20 . . 119.5 ?
C19 C20 H20 . . 119.5 ?
C20 C21 C22 . . 120.01(17) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C23 C22 C21 . . 119.69(16) ?
C23 C22 H22 . . 120.2 ?
C21 C22 H22 . . 120.2 ?
C22 C23 C24 . . 120.49(16) ?
C22 C23 H23 . . 119.8 ?
C24 C23 H23 . . 119.8 ?
C19 C24 C23 . . 120.42(16) ?
C19 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C26 C25 C11 . . 110.75(13) ?
C26 C25 H25A . . 109.5 ?
C11 C25 H25A . . 109.5 ?
C26 C25 H25B . . 109.5 ?
C11 C25 H25B . . 109.5 ?
H25A C25 H25B . . 108.1 ?
C27 C26 C31 . . 118.39(15) ?
C27 C26 C25 . . 120.46(15) ?
C31 C26 C25 . . 120.94(15) ?
C28 C27 C26 . . 120.86(16) ?
C28 C27 H27 . . 119.6 ?
C26 C27 H27 . . 119.6 ?
C27 C28 C29 . . 120.38(16) ?
C27 C28 H28 . . 119.8 ?
C29 C28 H28 . . 119.8 ?
C28 C29 C30 . . 119.44(16) ?
C28 C29 H29 . . 120.3 ?
C30 C29 H29 . . 120.3 ?
C29 C30 C31 . . 120.37(17) ?
C29 C30 H30 . . 119.8 ?
C31 C30 H30 . . 119.8 ?
C30 C31 C26 . . 120.50(16) ?
C30 C31 H31 . . 119.8 ?
C26 C31 H31 . . 119.8 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 . 1.4360(12) ?
S1 O2 . 1.4401(12) ?
S1 N1 . 1.6277(13) ?
S1 C12 . 1.7649(17) ?
N1 C11 . 1.4934(19) ?
N1 C1 . 1.4996(19) ?
N2 C9 . 1.406(2) ?
N2 C10 . 1.448(2) ?
N2 H1N2 . 0.83(2) ?
C1 C2 . 1.526(2) ?
C1 H1A . 0.97 ?
C1 H1B . 0.97 ?
C2 C10 . 1.521(2) ?
C2 C3 . 1.531(2) ?
C2 H2 . 0.98 ?
C3 C19 . 1.518(2) ?
C3 C4 . 1.534(2) ?
C3 H3 . 0.98 ?
C4 C5 . 1.397(2) ?
C4 C9 . 1.409(2) ?
C5 C6 . 1.384(2) ?
C5 H5 . 0.93 ?
C6 C7 . 1.390(2) ?
C6 H6 . 0.93 ?
C7 C8 . 1.380(2) ?
C7 H7 . 0.93 ?
C8 C9 . 1.402(2) ?
C8 H8 . 0.93 ?
C10 C11 . 1.530(2) ?
C10 H10 . 0.98 ?
C11 C25 . 1.534(2) ?
C11 H11 . 0.98 ?
C12 C17 . 1.389(2) ?
C12 C13 . 1.402(2) ?
C13 C14 . 1.387(2) ?
C13 H13 . 0.93 ?
C14 C15 . 1.395(2) ?
C14 H14 . 0.93 ?
C15 C16 . 1.393(2) ?
C15 C18 . 1.507(2) ?
C16 C17 . 1.387(2) ?
C16 H16 . 0.93 ?
C17 H17 . 0.93 ?
C18 H18A . 0.96 ?
C18 H18B . 0.96 ?
C18 H18C . 0.96 ?
C19 C24 . 1.393(2) ?
C19 C20 . 1.399(2) ?
C20 C21 . 1.385(2) ?
C20 H20 . 0.93 ?
C21 C22 . 1.390(3) ?
C21 H21 . 0.93 ?
C22 C23 . 1.377(3) ?
C22 H22 . 0.93 ?
C23 C24 . 1.395(2) ?
C23 H23 . 0.93 ?
C24 H24 . 0.93 ?
C25 C26 . 1.510(2) ?
C25 H25A . 0.97 ?
C25 H25B . 0.97 ?
C26 C27 . 1.393(2) ?
C26 C31 . 1.397(2) ?
C27 C28 . 1.383(2) ?
C27 H27 . 0.93 ?
C28 C29 . 1.383(3) ?
C28 H28 . 0.93 ?
C29 C30 . 1.386(3) ?
C29 H29 . 0.93 ?
C30 C31 . 1.387(2) ?
C30 H30 . 0.93 ?
C31 H31 . 0.93 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N2 H1N2 Cg2 . 0.83(2) 2.61(2) 3.374(2) 152(2) y
C29 H29 Cg1 1_655 0.93 2.90 3.605(2) 134 y
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 S1 N1 C11 . . . . -169.30(12) ?
O2 S1 N1 C11 . . . . -40.37(14) ?
C12 S1 N1 C11 . . . . 75.06(13) ?
O1 S1 N1 C1 . . . . 45.43(13) ?
O2 S1 N1 C1 . . . . 174.35(12) ?
C12 S1 N1 C1 . . . . -70.22(13) ?
C11 N1 C1 C2 . . . . -7.78(16) ?
S1 N1 C1 C2 . . . . 140.39(11) ?
N1 C1 C2 C10 . . . . 29.34(15) ?
N1 C1 C2 C3 . . . . 149.66(13) ?
C10 C2 C3 C19 . . . . -172.66(13) ?
C1 C2 C3 C19 . . . . 70.25(18) ?
C10 C2 C3 C4 . . . . -47.97(16) ?
C1 C2 C3 C4 . . . . -165.07(13) ?
C19 C3 C4 C5 . . . . -38.87(19) ?
C2 C3 C4 C5 . . . . -164.65(14) ?
C19 C3 C4 C9 . . . . 141.90(15) ?
C2 C3 C4 C9 . . . . 16.12(19) ?
C9 C4 C5 C6 . . . . 0.7(2) ?
C3 C4 C5 C6 . . . . -178.57(15) ?
C4 C5 C6 C7 . . . . -0.5(3) ?
C5 C6 C7 C8 . . . . -0.1(3) ?
C6 C7 C8 C9 . . . . 0.6(3) ?
C7 C8 C9 N2 . . . . -179.10(15) ?
C7 C8 C9 C4 . . . . -0.4(2) ?
C10 N2 C9 C8 . . . . -159.03(14) ?
C10 N2 C9 C4 . . . . 22.3(2) ?
C5 C4 C9 C8 . . . . -0.2(2) ?
C3 C4 C9 C8 . . . . 179.05(14) ?
C5 C4 C9 N2 . . . . 178.46(15) ?
C3 C4 C9 N2 . . . . -2.3(2) ?
C9 N2 C10 C2 . . . . -55.04(17) ?
C9 N2 C10 C11 . . . . -171.53(13) ?
C1 C2 C10 N2 . . . . -164.09(12) ?
C3 C2 C10 N2 . . . . 69.58(15) ?
C1 C2 C10 C11 . . . . -41.05(15) ?
C3 C2 C10 C11 . . . . -167.38(12) ?
C1 N1 C11 C10 . . . . -16.78(16) ?
S1 N1 C11 C10 . . . . -164.12(11) ?
C1 N1 C11 C25 . . . . -137.32(14) ?
S1 N1 C11 C25 . . . . 75.33(16) ?
N2 C10 C11 N1 . . . . 153.42(13) ?
C2 C10 C11 N1 . . . . 35.09(15) ?
N2 C10 C11 C25 . . . . -86.66(17) ?
C2 C10 C11 C25 . . . . 155.01(13) ?
O1 S1 C12 C17 . . . . -16.92(15) ?
O2 S1 C12 C17 . . . . -146.77(13) ?
N1 S1 C12 C17 . . . . 97.88(14) ?
O1 S1 C12 C13 . . . . 160.95(12) ?
O2 S1 C12 C13 . . . . 31.10(14) ?
N1 S1 C12 C13 . . . . -84.25(13) ?
C17 C12 C13 C14 . . . . -0.2(2) ?
S1 C12 C13 C14 . . . . -178.03(12) ?
C12 C13 C14 C15 . . . . 0.3(2) ?
C13 C14 C15 C16 . . . . 0.1(2) ?
C13 C14 C15 C18 . . . . -178.40(15) ?
C14 C15 C16 C17 . . . . -0.7(2) ?
C18 C15 C16 C17 . . . . 177.88(15) ?
C15 C16 C17 C12 . . . . 0.8(2) ?
C13 C12 C17 C16 . . . . -0.4(2) ?
S1 C12 C17 C16 . . . . 177.50(12) ?
C2 C3 C19 C24 . . . . -113.47(16) ?
C4 C3 C19 C24 . . . . 123.52(15) ?
C2 C3 C19 C20 . . . . 69.60(18) ?
C4 C3 C19 C20 . . . . -53.42(18) ?
C24 C19 C20 C21 . . . . -0.5(2) ?
C3 C19 C20 C21 . . . . 176.54(14) ?
C19 C20 C21 C22 . . . . 0.4(2) ?
C20 C21 C22 C23 . . . . -0.4(3) ?
C21 C22 C23 C24 . . . . 0.6(3) ?
C20 C19 C24 C23 . . . . 0.7(2) ?
C3 C19 C24 C23 . . . . -176.33(14) ?
C22 C23 C24 C19 . . . . -0.8(2) ?
N1 C11 C25 C26 . . . . 167.76(13) ?
C10 C11 C25 C26 . . . . 54.52(18) ?
C11 C25 C26 C27 . . . . -102.25(18) ?
C11 C25 C26 C31 . . . . 72.43(19) ?
C31 C26 C27 C28 . . . . 0.4(2) ?
C25 C26 C27 C28 . . . . 175.20(15) ?
C26 C27 C28 C29 . . . . -2.0(3) ?
C27 C28 C29 C30 . . . . 1.4(3) ?
C28 C29 C30 C31 . . . . 0.9(3) ?
C29 C30 C31 C26 . . . . -2.5(3) ?
C27 C26 C31 C30 . . . . 1.9(2) ?
C25 C26 C31 C30 . . . . -172.91(15) ?
