#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/27/7202738.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_7202738
loop_
_publ_author_name
'Gu, Jie'
'Chen, Wei-Qiang'
'Wada, Tatsuo'
'Hashizume, Daisuke'
'Duan, Xuan-Ming'
_publ_section_title
;
 From supermolecular sheet to helix by breaking molecular symmetry: the
 case of 4-[2-(carbazol-3-yl)vinyl] pyridium tosylate
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              541
_journal_paper_doi               10.1039/b701377a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C28 H25 N3 O5 S'
_chemical_formula_weight         515.57
_chemical_name_common
;
N-methyl-4-(2-(9-methyl carbazol-3-yl)vinyl)pyridinium 2-
methyl-5-nitro benzenesulfonate
;
_chemical_name_systematic
; N-methyl-4-[2-(9-methyl carbazol-3-yl)vinyl]pyridinium 2-methyl-5-nitro
benzenesulfonate
;
_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                 96.743(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.569(4)
_cell_length_b                   25.121(7)
_cell_length_c                   6.7399(19)
_cell_measurement_reflns_used    1183
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.83
_cell_measurement_theta_min      2.81
_cell_volume                     2449.7(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0603
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            13220
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.349866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            RED
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       LABLLER
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0506
_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)+(0.0318P)²+1.1114P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1262
_reflns_number_gt                2490
_reflns_number_total             4297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701377a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7202738
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 0.11748(5) 0.62611(3) 0.26274(14) 0.0494(3) Uani 1 1 d . . .
O1 O 0.14114(15) 0.60184(9) 0.0799(3) 0.0650(7) Uani 1 1 d . . .
O2 O 0.09490(15) 0.58682(9) 0.4076(4) 0.0657(7) Uani 1 1 d . . .
O3 O 0.05185(14) 0.66883(9) 0.2306(4) 0.0727(8) Uani 1 1 d . . .
O4 O 0.4607(2) 0.63821(16) 0.1156(7) 0.1317(15) Uani 1 1 d . . .
O5 O 0.53232(19) 0.69339(13) 0.3204(6) 0.1237(13) Uani 1 1 d . . .
N1 N 0.25570(18) 0.00176(9) 0.2510(4) 0.0437(6) Uani 1 1 d . . .
N2 N 0.15898(16) 0.42361(9) 0.2170(4) 0.0398(6) Uani 1 1 d . . .
N3 N 0.4637(2) 0.66749(15) 0.2591(7) 0.0858(12) Uani 1 1 d . . .
C1 C 0.2970(2) 0.09247(12) 0.2709(4) 0.0422(8) Uani 1 1 d . . .
H1 H 0.3432 0.1181 0.2906 0.051 Uiso 1 1 calc R . .
C2 C 0.3202(2) 0.04007(12) 0.2798(5) 0.0450(8) Uani 1 1 d . . .
H2 H 0.3821 0.0305 0.3063 0.054 Uiso 1 1 calc R . .
C3 C 0.2825(2) -0.05503(11) 0.2607(5) 0.0583(10) Uani 1 1 d . . .
H3A H 0.2883 -0.0678 0.1285 0.088 Uiso 1 1 calc R . .
H3B H 0.2361 -0.0753 0.3173 0.088 Uiso 1 1 calc R . .
H3C H 0.3406 -0.0589 0.3427 0.088 Uiso 1 1 calc R . .
C4 C 0.1665(2) 0.01532(13) 0.2127(5) 0.0504(9) Uani 1 1 d . . .
H4 H 0.1220 -0.0113 0.1921 0.060 Uiso 1 1 calc R . .
C5 C 0.1397(2) 0.06710(12) 0.2033(5) 0.0478(8) Uani 1 1 d . . .
H5 H 0.0772 0.0753 0.1770 0.057 Uiso 1 1 calc R . .
C6 C 0.20450(19) 0.10834(11) 0.2325(4) 0.0377(7) Uani 1 1 d . . .
C7 C 0.1746(2) 0.16297(11) 0.2233(4) 0.0404(7) Uani 1 1 d . . .
H7 H 0.1114 0.1695 0.2044 0.049 Uiso 1 1 calc R . .
C8 C 0.2312(2) 0.20492(11) 0.2400(4) 0.0397(7) Uani 1 1 d . . .
H8 H 0.2941 0.1973 0.2591 0.048 Uiso 1 1 calc R . .
C9 C 0.20666(19) 0.26110(11) 0.2320(4) 0.0375(7) Uani 1 1 d . . .
C10 C 0.27702(19) 0.29863(11) 0.2537(4) 0.0381(7) Uani 1 1 d . . .
H10 H 0.3383 0.2876 0.2727 0.046 Uiso 1 1 calc R . .
C11 C 0.25625(19) 0.35266(11) 0.2471(4) 0.0353(7) Uani 1 1 d . . .
C12 C 0.31124(19) 0.40042(11) 0.2652(4) 0.0357(7) Uani 1 1 d . . .
C13 C 0.4051(2) 0.41076(12) 0.2906(5) 0.0476(8) Uani 1 1 d . . .
H13 H 0.4476 0.3830 0.3007 0.057 Uiso 1 1 calc R . .
C14 C 0.4348(2) 0.46289(13) 0.3007(5) 0.0556(9) Uani 1 1 d . . .
H14 H 0.4977 0.4702 0.3193 0.067 Uiso 1 1 calc R . .
C15 C 0.3718(2) 0.50474(13) 0.2835(5) 0.0554(9) Uani 1 1 d . . .
H15 H 0.3936 0.5395 0.2914 0.066 Uiso 1 1 calc R . .
C16 C 0.2782(2) 0.49601(12) 0.2551(4) 0.0474(8) Uani 1 1 d . . .
H16 H 0.2366 0.5242 0.2428 0.057 Uiso 1 1 calc R . .
C17 C 0.24810(19) 0.44360(11) 0.2453(4) 0.0381(7) Uani 1 1 d . . .
C18 C 0.0742(2) 0.45482(13) 0.1907(5) 0.0562(9) Uani 1 1 d . . .
H18A H 0.0403 0.4466 0.0635 0.084 Uiso 1 1 calc R . .
H18B H 0.0892 0.4920 0.1961 0.084 Uiso 1 1 calc R . .
H18C H 0.0371 0.4464 0.2952 0.084 Uiso 1 1 calc R . .
C19 C 0.16321(18) 0.36870(11) 0.2187(4) 0.0363(7) Uani 1 1 d . . .
C20 C 0.0913(2) 0.33175(12) 0.1941(4) 0.0434(8) Uani 1 1 d . . .
H20 H 0.0300 0.3427 0.1730 0.052 Uiso 1 1 calc R . .
C21 C 0.11403(19) 0.27897(12) 0.2022(4) 0.0425(8) Uani 1 1 d . . .
H21 H 0.0668 0.2539 0.1875 0.051 Uiso 1 1 calc R . .
C22 C 0.1428(3) 0.69254(15) 0.6684(6) 0.0716(11) Uani 1 1 d . . .
H22A H 0.1005 0.7162 0.5927 0.107 Uiso 1 1 calc R . .
H22B H 0.1624 0.7080 0.7968 0.107 Uiso 1 1 calc R . .
H22C H 0.1128 0.6591 0.6859 0.107 Uiso 1 1 calc R . .
C23 C 0.2257(2) 0.68362(11) 0.5584(5) 0.0480(8) Uani 1 1 d . . .
C24 C 0.22209(19) 0.65645(11) 0.3754(5) 0.0397(8) Uani 1 1 d . . .
C25 C 0.3002(2) 0.65080(11) 0.2807(5) 0.0461(8) Uani 1 1 d . . .
H25 H 0.2973 0.6327 0.1596 0.055 Uiso 1 1 calc R . .
C26 C 0.3826(2) 0.67203(13) 0.3661(6) 0.0549(10) Uani 1 1 d . . .
C27 C 0.3888(3) 0.69788(13) 0.5472(7) 0.0671(11) Uani 1 1 d . . .
H27 H 0.4449 0.7116 0.6052 0.081 Uiso 1 1 calc R . .
C28 C 0.3110(3) 0.70289(13) 0.6396(6) 0.0630(10) Uani 1 1 d . . .
H28 H 0.3154 0.7200 0.7627 0.076 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 0.0000 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
O3 S1 O1 113.93(16) . . ?
O3 S1 O2 114.19(15) . . ?
O1 S1 O2 112.34(15) . . ?
O3 S1 C24 105.32(14) . . ?
O1 S1 C24 105.27(14) . . ?
O2 S1 C24 104.63(14) . . ?
C4 N1 C2 119.5(3) . . ?
C4 N1 C3 120.0(3) . . ?
C2 N1 C3 120.5(3) . . ?
C19 N2 C17 108.7(2) . . ?
C19 N2 C18 125.1(2) . . ?
C17 N2 C18 126.2(2) . . ?
O4 N3 O5 122.9(4) . . ?
O4 N3 C26 119.1(4) . . ?
O5 N3 C26 117.9(4) . . ?
C2 C1 C6 120.8(3) . . ?
C2 C1 H1 119.6 . . ?
C6 C1 H1 119.6 . . ?
N1 C2 C1 121.5(3) . . ?
N1 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N1 C4 C5 121.4(3) . . ?
N1 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 115.7(3) . . ?
C5 C6 C7 120.3(3) . . ?
C1 C6 C7 124.0(3) . . ?
C8 C7 C6 124.7(3) . . ?
C8 C7 H7 117.7 . . ?
C6 C7 H7 117.7 . . ?
C7 C8 C9 128.1(3) . . ?
C7 C8 H8 116.0 . . ?
C9 C8 H8 116.0 . . ?
C10 C9 C21 118.7(3) . . ?
C10 C9 C8 118.7(2) . . ?
C21 C9 C8 122.6(3) . . ?
C9 C10 C11 120.3(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C19 119.1(3) . . ?
C10 C11 C12 134.0(3) . . ?
C19 C11 C12 106.9(2) . . ?
C13 C12 C17 119.3(3) . . ?
C13 C12 C11 134.4(3) . . ?
C17 C12 C11 106.3(2) . . ?
C14 C13 C12 118.9(3) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C13 C14 C15 120.9(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 121.7(3) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 117.5(3) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
N2 C17 C16 129.6(3) . . ?
N2 C17 C12 108.8(2) . . ?
C16 C17 C12 121.5(3) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 129.2(3) . . ?
N2 C19 C11 109.2(2) . . ?
C20 C19 C11 121.6(3) . . ?
C21 C20 C19 117.8(3) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C20 C21 C9 122.4(3) . . ?
C20 C21 H21 118.8 . . ?
C9 C21 H21 118.8 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C23 C24 117.1(3) . . ?
C28 C23 C22 119.2(3) . . ?
C24 C23 C22 123.7(3) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 S1 117.9(2) . . ?
C23 C24 S1 121.4(2) . . ?
C24 C25 C26 119.6(3) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 121.1(3) . . ?
C27 C26 N3 120.2(4) . . ?
C25 C26 N3 118.7(4) . . ?
C28 C27 C26 118.6(3) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C23 122.9(4) . . ?
C27 C28 H28 118.5 . . ?
C23 C28 H28 118.5 . . ?
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 O3 1.437(2) . ?
S1 O1 1.452(2) . ?
S1 O2 1.453(2) . ?
S1 C24 1.791(3) . ?
O4 N3 1.212(4) . ?
O5 N3 1.224(4) . ?
N1 C4 1.339(4) . ?
N1 C2 1.343(4) . ?
N1 C3 1.479(4) . ?
N2 C19 1.381(3) . ?
N2 C17 1.384(3) . ?
N2 C18 1.456(3) . ?
N3 C26 1.458(5) . ?
C1 C2 1.359(4) . ?
C1 C6 1.400(4) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.358(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.439(4) . ?
C7 C8 1.334(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.455(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.388(4) . ?
C9 C21 1.414(4) . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C19 1.406(4) . ?
C11 C12 1.440(4) . ?
C12 C13 1.383(4) . ?
C12 C17 1.418(4) . ?
C13 C14 1.378(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.391(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.371(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.387(4) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.394(4) . ?
C20 C21 1.366(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.506(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C28 1.386(4) . ?
C23 C24 1.405(4) . ?
C24 C25 1.376(4) . ?
C25 C26 1.377(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.376(5) . ?
C27 C28 1.361(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
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
C4 N1 C2 C1 0.0(5) . . . . ?
C3 N1 C2 C1 179.8(3) . . . . ?
C6 C1 C2 N1 0.4(5) . . . . ?
C2 N1 C4 C5 -0.3(5) . . . . ?
C3 N1 C4 C5 179.8(3) . . . . ?
N1 C4 C5 C6 0.3(5) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
C4 C5 C6 C7 -179.5(3) . . . . ?
C2 C1 C6 C5 -0.5(4) . . . . ?
C2 C1 C6 C7 179.2(3) . . . . ?
C5 C6 C7 C8 -176.8(3) . . . . ?
C1 C6 C7 C8 3.6(5) . . . . ?
C6 C7 C8 C9 179.8(3) . . . . ?
C7 C8 C9 C10 179.8(3) . . . . ?
C7 C8 C9 C21 -0.5(5) . . . . ?
C21 C9 C10 C11 0.4(4) . . . . ?
C8 C9 C10 C11 -179.9(3) . . . . ?
C9 C10 C11 C19 0.1(4) . . . . ?
C9 C10 C11 C12 179.6(3) . . . . ?
C10 C11 C12 C13 2.0(6) . . . . ?
C19 C11 C12 C13 -178.5(3) . . . . ?
C10 C11 C12 C17 -179.9(3) . . . . ?
C19 C11 C12 C17 -0.4(3) . . . . ?
C17 C12 C13 C14 1.5(5) . . . . ?
C11 C12 C13 C14 179.5(3) . . . . ?
C12 C13 C14 C15 -0.7(5) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C14 C15 C16 C17 0.4(5) . . . . ?
C19 N2 C17 C16 -179.8(3) . . . . ?
C18 N2 C17 C16 -0.1(5) . . . . ?
C19 N2 C17 C12 0.2(3) . . . . ?
C18 N2 C17 C12 179.8(3) . . . . ?
C15 C16 C17 N2 -179.6(3) . . . . ?
C15 C16 C17 C12 0.4(5) . . . . ?
C13 C12 C17 N2 178.6(3) . . . . ?
C11 C12 C17 N2 0.1(3) . . . . ?
C13 C12 C17 C16 -1.4(4) . . . . ?
C11 C12 C17 C16 -179.9(3) . . . . ?
C17 N2 C19 C20 -179.3(3) . . . . ?
C18 N2 C19 C20 1.0(5) . . . . ?
C17 N2 C19 C11 -0.4(3) . . . . ?
C18 N2 C19 C11 179.9(3) . . . . ?
C10 C11 C19 N2 -179.9(3) . . . . ?
C12 C11 C19 N2 0.5(3) . . . . ?
C10 C11 C19 C20 -0.9(4) . . . . ?
C12 C11 C19 C20 179.5(3) . . . . ?
N2 C19 C20 C21 180.0(3) . . . . ?
C11 C19 C20 C21 1.2(4) . . . . ?
C19 C20 C21 C9 -0.7(5) . . . . ?
C10 C9 C21 C20 -0.1(4) . . . . ?
C8 C9 C21 C20 -179.8(3) . . . . ?
C28 C23 C24 C25 -1.6(4) . . . . ?
C22 C23 C24 C25 178.5(3) . . . . ?
C28 C23 C24 S1 176.1(2) . . . . ?
C22 C23 C24 S1 -3.8(4) . . . . ?
O3 S1 C24 C25 -122.3(2) . . . . ?
O1 S1 C24 C25 -1.6(3) . . . . ?
O2 S1 C24 C25 117.0(2) . . . . ?
O3 S1 C24 C23 59.9(3) . . . . ?
O1 S1 C24 C23 -179.3(2) . . . . ?
O2 S1 C24 C23 -60.8(3) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
S1 C24 C25 C26 -177.8(2) . . . . ?
C24 C25 C26 C27 1.4(5) . . . . ?
C24 C25 C26 N3 -177.5(3) . . . . ?
O4 N3 C26 C27 169.3(4) . . . . ?
O5 N3 C26 C27 -10.1(5) . . . . ?
O4 N3 C26 C25 -11.7(6) . . . . ?
O5 N3 C26 C25 168.9(3) . . . . ?
C25 C26 C27 C28 -1.1(5) . . . . ?
N3 C26 C27 C28 177.9(3) . . . . ?
C26 C27 C28 C23 -0.7(5) . . . . ?
C24 C23 C28 C27 2.0(5) . . . . ?
C22 C23 C28 C27 -178.1(3) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21149190
