#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/73/2207330.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_2207330
loop_
_publ_author_name
'Michels, Janel T.'
'O'Malley, Briana G.'
'Klein, Eric L.'
'Yang, Lei'
'Grohmann, Andreas'
'Houser, Robert P.'
_publ_section_title
2-Methyl-N,N'-bis[2-(methylsulfanyl)ethyl]-2-(2-pyridyl)-N,N'-ditosylpropane-1,3-diamine
_journal_coeditor_code           RZ6124
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3834
_journal_page_last               o3836
_journal_paper_doi               10.1107/S1600536805033726
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C29 H39 N3 O4 S4'
_chemical_formula_moiety         'C29 H39 N3 O4 S4'
_chemical_formula_sum            'C29 H39 N3 O4 S4'
_chemical_formula_weight         621.87
_chemical_melting_point          133
_chemical_name_systematic
;
2-Methyl-N,N'-bis[2-(methylsulfanyl)ethyl]-2-(2-pyridyl)-N,N'-ditosylpropane-
1,3-diamine
;
_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
_cell_angle_alpha                92.881(3)
_cell_angle_beta                 112.681(3)
_cell_angle_gamma                99.595(3)
_cell_formula_units_Z            2
_cell_length_a                   11.446(2)
_cell_length_b                   12.166(2)
_cell_length_c                   12.584(2)
_cell_measurement_reflns_used    8357
_cell_measurement_temperature    97(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.33
_cell_volume                     1581.5(5)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      97(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0216
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17215
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.338
_exptl_absorpt_correction_T_max  0.9024
_exptl_absorpt_correction_T_min  0.8572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.488
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0437
_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)+(0.07P)²+1.42P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1219
_reflns_number_gt                5852
_reflns_number_total             6174
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz6124.cif
_cod_data_source_block           I
_cod_database_code               2207330
_cod_database_fobs_code          2207330
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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_type_symbol
S1 0.75533(5) 0.33871(4) 1.01094(4) 0.02591(13) Uani d . 1 S
S2 0.67767(4) 0.83010(4) 0.75225(4) 0.02516(13) Uani d . 1 S
S3 0.35658(5) 0.07589(5) 0.71799(5) 0.03773(15) Uani d . 1 S
S4 0.25374(5) 0.70166(5) 0.40892(4) 0.03546(15) Uani d . 1 S
O1 0.83288(14) 0.44693(12) 1.06528(12) 0.0321(3) Uani d . 1 O
O2 0.70896(14) 0.26431(12) 1.07715(13) 0.0329(3) Uani d . 1 O
O3 0.73572(14) 0.83224(12) 0.87597(12) 0.0331(3) Uani d . 1 O
O4 0.60220(14) 0.91117(12) 0.70178(13) 0.0327(3) Uani d . 1 O
N1 0.40474(16) 0.43917(13) 0.62605(14) 0.0254(3) Uani d . 1 N
N2 0.62683(16) 0.35930(14) 0.90318(15) 0.0274(3) Uani d . 1 N
N3 0.58348(15) 0.70575(13) 0.69758(13) 0.0239(3) Uani d . 1 N
C1 0.43375(18) 0.49436(15) 0.73140(16) 0.0222(4) Uani d . 1 C
C2 0.33813(19) 0.51382(17) 0.76842(17) 0.0273(4) Uani d . 1 C
H2 0.3611 0.5525 0.8434 0.033 Uiso calc R 1 H
C3 0.2091(2) 0.47631(18) 0.69504(19) 0.0317(4) Uani d . 1 C
H3 0.1426 0.4883 0.7191 0.038 Uiso calc R 1 H
C4 0.1788(2) 0.42086(18) 0.58567(19) 0.0339(4) Uani d . 1 C
H4 0.0914 0.3950 0.5328 0.041 Uiso calc R 1 H
C5 0.2798(2) 0.40439(17) 0.55603(18) 0.0307(4) Uani d . 1 C
H5 0.2591 0.3661 0.4814 0.037 Uiso calc R 1 H
C6 0.57781(17) 0.53480(15) 0.80568(15) 0.0224(4) Uani d . 1 C
C7 0.60514(19) 0.60056(16) 0.92228(16) 0.0267(4) Uani d . 1 C
H7A 0.5686 0.5526 0.9667 0.040 Uiso d R 1 H
H7B 0.5656 0.6668 0.9089 0.040 Uiso d R 1 H
H7C 0.6988 0.6244 0.9659 0.040 Uiso d R 1 H
C8 0.64954(19) 0.43523(16) 0.82283(17) 0.0272(4) Uani d . 1 C
H8A 0.6229 0.3908 0.7463 0.033 Uiso calc R 1 H
H8B 0.7435 0.4660 0.8518 0.033 Uiso calc R 1 H
C9 0.84951(18) 0.27029(16) 0.95628(16) 0.0244(4) Uani d . 1 C
C10 0.93981(18) 0.33397(16) 0.92324(17) 0.0272(4) Uani d . 1 C
H10 0.9493 0.4134 0.9279 0.033 Uiso calc R 1 H
C11 1.01582(19) 0.28030(17) 0.88342(17) 0.0294(4) Uani d . 1 C
H11 1.0767 0.3236 0.8599 0.035 Uiso calc R 1 H
C12 1.00456(19) 0.16445(17) 0.87736(16) 0.0283(4) Uani d . 1 C
C13 0.91367(19) 0.10233(16) 0.91144(16) 0.0276(4) Uani d . 1 C
H13 0.9051 0.0231 0.9080 0.033 Uiso calc R 1 H
C14 0.83566(18) 0.15434(16) 0.95023(16) 0.0257(4) Uani d . 1 C
H14 0.7736 0.1111 0.9724 0.031 Uiso calc R 1 H
C15 1.0890(2) 0.1070(2) 0.8358(2) 0.0389(5) Uani d . 1 C
H15A 1.1619 0.0926 0.9028 0.058 Uiso d R 1 H
H15B 1.1217 0.1555 0.7893 0.058 Uiso d R 1 H
H15C 1.0383 0.0357 0.7882 0.058 Uiso d R 1 H
C16 0.50846(19) 0.27030(17) 0.85919(18) 0.0297(4) Uani d . 1 C
H16A 0.4322 0.3061 0.8310 0.036 Uiso calc R 1 H
H16B 0.5049 0.2295 0.9244 0.036 Uiso calc R 1 H
C17 0.4994(2) 0.18583(19) 0.76170(19) 0.0340(4) Uani d . 1 C
H17A 0.5772 0.1520 0.7879 0.041 Uiso calc R 1 H
H17B 0.4972 0.2251 0.6942 0.041 Uiso calc R 1 H
C18 0.4059(3) -0.0071(2) 0.8363(2) 0.0456(6) Uani d . 1 C
H18A 0.4857 -0.0309 0.8424 0.068 Uiso d R 1 H
H18B 0.3377 -0.0734 0.8220 0.068 Uiso d R 1 H
H18C 0.4212 0.0380 0.9089 0.068 Uiso d R 1 H
C19 0.64090(18) 0.60788(15) 0.73732(16) 0.0233(4) Uani d . 1 C
H19A 0.7338 0.6348 0.7872 0.028 Uiso calc R 1 H
H19B 0.6349 0.5600 0.6687 0.028 Uiso calc R 1 H
C20 0.80224(18) 0.83753(15) 0.70159(16) 0.0241(4) Uani d . 1 C
C21 0.91252(18) 0.79675(17) 0.76479(17) 0.0285(4) Uani d . 1 C
H21 0.9239 0.7711 0.8375 0.034 Uiso calc R 1 H
C22 1.00546(19) 0.79425(17) 0.71972(19) 0.0318(4) Uani d . 1 C
H22 1.0804 0.7658 0.7619 0.038 Uiso calc R 1 H
C23 0.99098(19) 0.83252(17) 0.61406(18) 0.0303(4) Uani d . 1 C
C24 0.8815(2) 0.87490(17) 0.55403(17) 0.0303(4) Uani d . 1 C
H24 0.8715 0.9025 0.4824 0.036 Uiso calc R 1 H
C25 0.78677(19) 0.87773(16) 0.59645(17) 0.0266(4) Uani d . 1 C
H25 0.7123 0.9067 0.5543 0.032 Uiso calc R 1 H
C26 1.0915(2) 0.8277(2) 0.5651(2) 0.0420(5) Uani d . 1 C
H26A 1.0495 0.8141 0.4802 0.063 Uiso d R 1 H
H26B 1.1364 0.7666 0.5944 0.063 Uiso d R 1 H
H26C 1.1541 0.8992 0.5890 0.063 Uiso d R 1 H
C27 0.49354(18) 0.69485(16) 0.57297(16) 0.0260(4) Uani d . 1 C
H27A 0.4878 0.6201 0.5341 0.031 Uiso calc R 1 H
H27B 0.5283 0.7527 0.5343 0.031 Uiso calc R 1 H
C28 0.35967(19) 0.70854(17) 0.55996(17) 0.0283(4) Uani d . 1 C
H28A 0.3658 0.7818 0.6018 0.034 Uiso calc R 1 H
H28B 0.3230 0.6485 0.5952 0.034 Uiso calc R 1 H
C29 0.2931(3) 0.8470(2) 0.3908(2) 0.0464(6) Uani d . 1 C
H29A 0.2672 0.8936 0.4404 0.070 Uiso d R 1 H
H29B 0.2470 0.8573 0.3094 0.070 Uiso d R 1 H
H29C 0.3864 0.8693 0.4127 0.070 Uiso d R 1 H
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_publ_flag
O1 S1 O2 119.64(9) ?
O1 S1 N2 107.00(9) ?
O2 S1 N2 106.15(9) ?
O1 S1 C9 105.99(9) ?
O2 S1 C9 108.04(9) ?
N2 S1 C9 109.83(9) ?
O4 S2 O3 120.37(9) ?
O4 S2 N3 106.59(9) ?
O3 S2 N3 107.56(8) ?
O4 S2 C20 108.19(9) ?
O3 S2 C20 107.43(9) ?
N3 S2 C20 105.84(8) ?
C18 S3 C17 100.42(11) y
C29 S4 C28 98.76(11) y
C5 N1 C1 117.85(16) ?
C8 N2 C16 118.57(16) y
C8 N2 S1 116.49(13) y
C16 N2 S1 118.99(13) y
C19 N3 C27 116.72(15) y
C19 N3 S2 116.48(12) y
C27 N3 S2 115.53(12) y
N1 C1 C2 121.88(17) ?
N1 C1 C6 115.28(15) ?
C2 C1 C6 122.84(17) ?
C3 C2 C1 119.49(18) ?
C3 C2 H2 120.3 ?
C1 C2 H2 120.3 ?
C2 C3 C4 118.77(18) ?
C2 C3 H3 120.6 ?
C4 C3 H3 120.6 ?
C5 C4 C3 118.01(19) ?
C5 C4 H4 121.0 ?
C3 C4 H4 121.0 ?
N1 C5 C4 123.98(19) ?
N1 C5 H5 118.0 ?
C4 C5 H5 118.0 ?
C1 C6 C7 113.12(15) ?
C1 C6 C19 109.46(14) ?
C7 C6 C19 109.87(15) y
C1 C6 C8 110.87(15) ?
C7 C6 C8 111.04(15) ?
C19 C6 C8 101.91(14) y
C6 C7 H7A 109.5 ?
C6 C7 H7B 109.5 ?
H7A C7 H7B 109.5 ?
C6 C7 H7C 109.5 ?
H7A C7 H7C 109.5 ?
H7B C7 H7C 109.5 ?
N2 C8 C6 115.19(15) y
N2 C8 H8A 108.5 ?
C6 C8 H8A 108.5 ?
N2 C8 H8B 108.5 ?
C6 C8 H8B 108.5 ?
H8A C8 H8B 107.5 ?
C14 C9 C10 120.59(17) ?
C14 C9 S1 119.86(15) ?
C10 C9 S1 119.52(15) ?
C11 C10 C9 119.33(18) ?
C11 C10 H10 120.3 ?
C9 C10 H10 120.3 ?
C10 C11 C12 121.21(19) ?
C10 C11 H11 119.4 ?
C12 C11 H11 119.4 ?
C11 C12 C13 118.44(18) ?
C11 C12 C15 120.85(19) ?
C13 C12 C15 120.71(19) ?
C14 C13 C12 121.21(18) ?
C14 C13 H13 119.4 ?
C12 C13 H13 119.4 ?
C9 C14 C13 119.21(18) ?
C9 C14 H14 120.4 ?
C13 C14 H14 120.4 ?
C12 C15 H15A 109.5 ?
C12 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C12 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
N2 C16 C17 114.24(16) y
N2 C16 H16A 108.7 ?
C17 C16 H16A 108.7 ?
N2 C16 H16B 108.7 ?
C17 C16 H16B 108.7 ?
H16A C16 H16B 107.6 ?
C16 C17 S3 111.55(14) y
C16 C17 H17A 109.3 ?
S3 C17 H17A 109.3 ?
C16 C17 H17B 109.3 ?
S3 C17 H17B 109.3 ?
H17A C17 H17B 108.0 ?
S3 C18 H18A 109.5 ?
S3 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
S3 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
N3 C19 C6 115.02(15) y
N3 C19 H19A 108.5 ?
C6 C19 H19A 108.5 ?
N3 C19 H19B 108.5 ?
C6 C19 H19B 108.5 ?
H19A C19 H19B 107.5 ?
C25 C20 C21 120.69(18) ?
C25 C20 S2 120.02(15) ?
C21 C20 S2 119.20(15) ?
C22 C21 C20 118.96(18) ?
C22 C21 H21 120.5 ?
C20 C21 H21 120.5 ?
C21 C22 C23 121.24(19) ?
C21 C22 H22 119.4 ?
C23 C22 H22 119.4 ?
C22 C23 C24 118.63(18) ?
C22 C23 C26 120.8(2) ?
C24 C23 C26 120.6(2) ?
C25 C24 C23 121.41(19) ?
C25 C24 H24 119.3 ?
C23 C24 H24 119.3 ?
C24 C25 C20 119.05(18) ?
C24 C25 H25 120.5 ?
C20 C25 H25 120.5 ?
C23 C26 H26A 109.5 ?
C23 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C23 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
N3 C27 C28 111.47(15) y
N3 C27 H27A 109.3 ?
C28 C27 H27A 109.3 ?
N3 C27 H27B 109.3 ?
C28 C27 H27B 109.3 ?
H27A C27 H27B 108.0 ?
C27 C28 S4 111.05(13) y
C27 C28 H28A 109.4 ?
S4 C28 H28A 109.4 ?
C27 C28 H28B 109.4 ?
S4 C28 H28B 109.4 ?
H28A C28 H28B 108.0 ?
S4 C29 H29A 109.5 ?
S4 C29 H29B 109.5 ?
H29A C29 H29B 109.5 ?
S4 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_publ_flag
S1 O1 1.4286(16) ?
S1 O2 1.4325(15) ?
S1 N2 1.6381(17) ?
S1 C9 1.7724(19) ?
S2 O4 1.4305(15) ?
S2 O3 1.4347(15) ?
S2 N3 1.6443(16) ?
S2 C20 1.7638(19) ?
S3 C18 1.802(2) y
S3 C17 1.808(2) y
S4 C29 1.799(3) y
S4 C28 1.806(2) y
N1 C5 1.337(3) ?
N1 C1 1.347(2) ?
N2 C8 1.470(2) y
N2 C16 1.479(3) y
N3 C19 1.472(2) y
N3 C27 1.492(2) y
C1 C2 1.393(3) ?
C1 C6 1.526(3) ?
C2 C3 1.387(3) ?
C2 H2 0.9500 ?
C3 C4 1.389(3) ?
C3 H3 0.9500 ?
C4 C5 1.385(3) ?
C4 H4 0.9500 ?
C5 H5 0.9500 ?
C6 C7 1.528(2) ?
C6 C19 1.547(2) ?
C6 C8 1.552(3) ?
C7 H7A 0.9800 ?
C7 H7B 0.9799 ?
C7 H7C 0.9800 ?
C8 H8A 0.9900 ?
C8 H8B 0.9900 ?
C9 C14 1.388(3) ?
C9 C10 1.392(3) ?
C10 C11 1.388(3) ?
C10 H10 0.9500 ?
C11 C12 1.389(3) ?
C11 H11 0.9500 ?
C12 C13 1.397(3) ?
C12 C15 1.508(3) ?
C13 C14 1.389(3) ?
C13 H13 0.9500 ?
C14 H14 0.9500 ?
C15 H15A 0.9801 ?
C15 H15B 0.9799 ?
C15 H15C 0.9800 ?
C16 C17 1.520(3) ?
C16 H16A 0.9900 ?
C16 H16B 0.9900 ?
C17 H17A 0.9900 ?
C17 H17B 0.9900 ?
C18 H18A 0.9800 ?
C18 H18B 0.9800 ?
C18 H18C 0.9800 ?
C19 H19A 0.9900 ?
C19 H19B 0.9900 ?
C20 C25 1.391(3) ?
C20 C21 1.395(3) ?
C21 C22 1.389(3) ?
C21 H21 0.9500 ?
C22 C23 1.389(3) ?
C22 H22 0.9500 ?
C23 C24 1.389(3) ?
C23 C26 1.507(3) ?
C24 C25 1.385(3) ?
C24 H24 0.9500 ?
C25 H25 0.9500 ?
C26 H26A 0.9800 ?
C26 H26B 0.9800 ?
C26 H26C 0.9800 ?
C27 C28 1.516(3) ?
C27 H27A 0.9900 ?
C27 H27B 0.9900 ?
C28 H28A 0.9900 ?
C28 H28B 0.9900 ?
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_publ_flag
O1 S1 N2 C8 50.28(16) ?
O2 S1 N2 C8 179.10(14) ?
C9 S1 N2 C8 -64.34(16) y
O1 S1 N2 C16 -157.23(14) ?
O2 S1 N2 C16 -28.40(17) ?
C9 S1 N2 C16 88.16(16) y
O4 S2 N3 C19 180.00(13) ?
O3 S2 N3 C19 -49.64(15) ?
C20 S2 N3 C19 64.97(14) y
O4 S2 N3 C27 37.38(15) ?
O3 S2 N3 C27 167.74(13) ?
C20 S2 N3 C27 -77.65(14) y
C5 N1 C1 C2 1.0(3) ?
C5 N1 C1 C6 -178.28(17) ?
N1 C1 C2 C3 -0.5(3) ?
C6 C1 C2 C3 178.75(18) ?
C1 C2 C3 C4 -0.5(3) ?
C2 C3 C4 C5 0.9(3) ?
C1 N1 C5 C4 -0.6(3) ?
C3 C4 C5 N1 -0.4(3) ?
N1 C1 C6 C7 177.87(15) ?
C2 C1 C6 C7 -1.4(2) ?
N1 C1 C6 C19 55.0(2) ?
C2 C1 C6 C19 -124.26(18) ?
N1 C1 C6 C8 -56.6(2) ?
C2 C1 C6 C8 124.09(18) ?
C16 N2 C8 C6 82.2(2) ?
S1 N2 C8 C6 -125.16(15) ?
C1 C6 C8 N2 -73.7(2) ?
C7 C6 C8 N2 53.0(2) ?
C19 C6 C8 N2 169.94(16) ?
O1 S1 C9 C14 148.76(15) ?
O2 S1 C9 C14 19.39(18) ?
N2 S1 C9 C14 -95.98(16) ?
O1 S1 C9 C10 -29.20(17) ?
O2 S1 C9 C10 -158.57(15) ?
N2 S1 C9 C10 86.06(17) ?
C14 C9 C10 C11 0.3(3) ?
S1 C9 C10 C11 178.28(14) ?
C9 C10 C11 C12 -0.8(3) ?
C10 C11 C12 C13 0.6(3) ?
C10 C11 C12 C15 -179.04(19) ?
C11 C12 C13 C14 0.2(3) ?
C15 C12 C13 C14 179.81(18) ?
C10 C9 C14 C13 0.4(3) ?
S1 C9 C14 C13 -177.52(14) ?
C12 C13 C14 C9 -0.7(3) ?
C8 N2 C16 C17 61.6(2) y
S1 N2 C16 C17 -90.32(19) ?
N2 C16 C17 S3 176.98(14) y
C18 S3 C17 C16 -75.92(18) y
C27 N3 C19 C6 -101.63(18) y
S2 N3 C19 C6 116.19(15) ?
C1 C6 C19 N3 57.0(2) y
C7 C6 C19 N3 -67.7(2) y
C8 C6 C19 N3 174.47(15) y
O4 S2 C20 C25 -25.02(18) ?
O3 S2 C20 C25 -156.39(15) ?
N3 S2 C20 C25 88.91(16) ?
O4 S2 C20 C21 158.62(15) ?
O3 S2 C20 C21 27.25(18) ?
N3 S2 C20 C21 -87.45(17) ?
C25 C20 C21 C22 -1.6(3) ?
S2 C20 C21 C22 174.75(15) ?
C20 C21 C22 C23 0.7(3) ?
C21 C22 C23 C24 0.7(3) ?
C21 C22 C23 C26 -179.03(19) ?
C22 C23 C24 C25 -1.1(3) ?
C26 C23 C24 C25 178.58(19) ?
C23 C24 C25 C20 0.2(3) ?
C21 C20 C25 C24 1.2(3) ?
S2 C20 C25 C24 -175.15(15) ?
C19 N3 C27 C28 119.73(17) y
S2 N3 C27 C28 -97.74(17) ?
N3 C27 C28 S4 177.34(13) y
C29 S4 C28 C27 -86.41(16) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21127006
