#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201978 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/22/05/2220559.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_2220559
loop_
_publ_author_name
'Kobkeatthawin, Thawanrat'
'Suwunwong, Thitipone'
'Chantrapromma, Suchada'
'Fun, Hoong-Kun'
_publ_section_title
;
 (E)-2-[4-(Dimethylamino)styryl]-1-methylquinolinium
 4-methylbenzenesulfonate monohydrate
;
_journal_coeditor_code           IS2369
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o76
_journal_page_last               o77
_journal_paper_doi               10.1107/S1600536808040671
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C20 H21 N2 +, C7 H7 O3 S -, H2 O'
_chemical_formula_moiety         'C20 H21 N2 +, C7 H7 O3 S -, H2 O'
_chemical_formula_sum            'C27 H30 N2 O4 S'
_chemical_formula_weight         478.60
_chemical_melting_point_gt       557
_chemical_melting_point_lt       558
_chemical_name_systematic
;
(E)-2-[4-(Dimethylamino)styryl]-1-methylquinolinium
4-methylbenzenesulfonate monohydrate
;
_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                97.133(5)
_cell_angle_beta                 100.322(5)
_cell_angle_gamma                117.021(3)
_cell_formula_units_Z            2
_cell_length_a                   10.9739(5)
_cell_length_b                   11.1789(5)
_cell_length_c                   11.1923(9)
_cell_measurement_reflns_used    5390
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.19
_cell_volume                     1169.78(13)
_computing_cell_refinement       'APEX2 (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, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Bruker SMART APEX2 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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.0854
_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       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17557
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.90
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.9584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         5390
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0716
_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)+(0.0951P)²+0.1631P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.2033
_reflns_number_gt                3272
_reflns_number_total             5390
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            is2369.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               2220559
_cod_database_fobs_code          2220559
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 0.16105(8) 0.41169(9) 0.37784(7) 0.0306(2) Uani d . 1 . .
O O1 0.0863(2) 0.4772(2) 0.3214(2) 0.0361(6) Uani d . 1 . .
O O2 0.2576(3) 0.4944(4) 0.4973(2) 0.0784(11) Uani d . 1 . .
O O3 0.0690(3) 0.2712(3) 0.3786(3) 0.0708(10) Uani d . 1 . .
O O1W 0.2135(2) 0.6205(2) 0.7095(2) 0.0371(6) Uani d . 1 . .
H H1W 0.2122 0.5660 0.6424 0.056 Uiso d R 1 . .
H H2W 0.1227 0.5918 0.7009 0.056 Uiso d R 1 . .
N N1 0.7361(3) 0.0767(3) 0.5500(2) 0.0286(6) Uani d . 1 . .
N N2 1.1460(3) -0.1954(3) 0.0336(2) 0.0342(6) Uani d . 1 . .
C C1 0.6510(3) 0.0789(3) 0.6300(3) 0.0270(7) Uani d . 1 . .
C C2 0.6415(3) 0.1968(3) 0.6702(3) 0.0331(7) Uani d . 1 . .
H H2A 0.6928 0.2775 0.6453 0.040 Uiso calc R 1 . .
C C3 0.5566(3) 0.1928(3) 0.7459(3) 0.0343(8) Uani d . 1 . .
H H3A 0.5517 0.2722 0.7728 0.041 Uiso calc R 1 . .
C C4 0.4776(3) 0.0760(4) 0.7845(3) 0.0335(8) Uani d . 1 . .
H H4A 0.4200 0.0770 0.8359 0.040 Uiso calc R 1 . .
C C5 0.4840(3) -0.0424(3) 0.7467(3) 0.0332(8) Uani d . 1 . .
H H5A 0.4311 -0.1218 0.7726 0.040 Uiso calc R 1 . .
C C6 0.5721(3) -0.0429(3) 0.6678(3) 0.0283(7) Uani d . 1 . .
C C7 0.5835(3) -0.1616(3) 0.6271(3) 0.0333(7) Uani d . 1 . .
H H7A 0.5333 -0.2419 0.6529 0.040 Uiso calc R 1 . .
C C8 0.6659(3) -0.1590(3) 0.5517(3) 0.0321(7) Uani d . 1 . .
H H8A 0.6733 -0.2375 0.5274 0.039 Uiso calc R 1 . .
C C9 0.7441(3) -0.0373(3) 0.5067(3) 0.0252(6) Uani d . 1 . .
C C10 0.8232(3) -0.0412(3) 0.4199(3) 0.0281(7) Uani d . 1 . .
H H10A 0.8713 0.0395 0.3939 0.034 Uiso calc R 1 . .
C C11 0.8347(3) -0.1494(3) 0.3726(3) 0.0310(7) Uani d . 1 . .
H H11A 0.7869 -0.2295 0.3996 0.037 Uiso calc R 1 . .
C C12 0.9139(3) -0.1564(3) 0.2832(3) 0.0297(7) Uani d . 1 . .
C C13 0.9132(3) -0.2798(3) 0.2436(3) 0.0335(7) Uani d . 1 . .
H H13A 0.8599 -0.3560 0.2733 0.040 Uiso calc R 1 . .
C C14 0.9879(3) -0.2927(3) 0.1630(3) 0.0304(7) Uani d . 1 . .
H H14A 0.9845 -0.3772 0.1394 0.036 Uiso calc R 1 . .
C C15 1.0705(3) -0.1817(3) 0.1142(3) 0.0265(7) Uani d . 1 . .
C C16 1.0722(3) -0.0549(3) 0.1534(3) 0.0296(7) Uani d . 1 . .
H H16A 1.1246 0.0212 0.1232 0.035 Uiso calc R 1 . .
C C17 0.9956(3) -0.0444(3) 0.2368(3) 0.0303(7) Uani d . 1 . .
H H17A 0.9988 0.0396 0.2624 0.036 Uiso calc R 1 . .
C C18 1.1368(4) -0.3274(4) -0.0096(3) 0.0400(8) Uani d . 1 . .
H H18A 1.1633 -0.3597 0.0609 0.060 Uiso calc R 1 . .
H H18B 1.1998 -0.3172 -0.0617 0.060 Uiso calc R 1 . .
H H18C 1.0412 -0.3928 -0.0566 0.060 Uiso calc R 1 . .
C C19 1.2199(4) -0.0842(4) -0.0251(3) 0.0456(9) Uani d . 1 . .
H H19A 1.2955 -0.0062 0.0374 0.068 Uiso calc R 1 . .
H H19B 1.1546 -0.0580 -0.0667 0.068 Uiso calc R 1 . .
H H19C 1.2584 -0.1150 -0.0849 0.068 Uiso calc R 1 . .
C C20 0.8178(4) 0.2048(3) 0.5119(3) 0.0373(8) Uani d . 1 . .
H H20A 0.8989 0.2051 0.4907 0.056 Uiso calc R 1 . .
H H20B 0.8488 0.2828 0.5794 0.056 Uiso calc R 1 . .
H H20C 0.7590 0.2104 0.4405 0.056 Uiso calc R 1 . .
C C21 0.2694(3) 0.4028(3) 0.2798(3) 0.0255(6) Uani d . 1 . .
C C22 0.2061(3) 0.3196(3) 0.1602(3) 0.0333(7) Uani d . 1 . .
H H22A 0.1077 0.2714 0.1305 0.040 Uiso calc R 1 . .
C C23 0.2884(3) 0.3080(3) 0.0850(3) 0.0313(7) Uani d . 1 . .
H H23A 0.2447 0.2519 0.0046 0.038 Uiso calc R 1 . .
C C24 0.4360(3) 0.3785(3) 0.1271(3) 0.0291(7) Uani d . 1 . .
C C25 0.4974(3) 0.4628(3) 0.2463(3) 0.0300(7) Uani d . 1 . .
H H25A 0.5958 0.5115 0.2759 0.036 Uiso calc R 1 . .
C C26 0.4160(3) 0.4765(3) 0.3227(3) 0.0286(7) Uani d . 1 . .
H H26A 0.4595 0.5349 0.4021 0.034 Uiso calc R 1 . .
C C27 0.5253(4) 0.3608(4) 0.0459(3) 0.0370(8) Uani d . 1 . .
H H27A 0.4763 0.3403 -0.0404 0.055 Uiso calc R 1 . .
H H27B 0.5420 0.2863 0.0616 0.055 Uiso calc R 1 . .
H H27C 0.6143 0.4446 0.0649 0.055 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
O3 S1 O2 . . 113.8(2) ?
O3 S1 O1 . . 113.16(16) ?
O2 S1 O1 . . 112.01(18) ?
O3 S1 C21 . . 105.11(14) ?
O2 S1 C21 . . 105.52(15) ?
O1 S1 C21 . . 106.33(13) ?
H1W O1W H2W . . 102.3 ?
C9 N1 C1 . . 123.0(3) ?
C9 N1 C20 . . 119.4(3) ?
C1 N1 C20 . . 117.6(2) ?
C15 N2 C18 . . 120.6(3) ?
C15 N2 C19 . . 120.8(3) ?
C18 N2 C19 . . 117.9(3) ?
C2 C1 C6 . . 119.8(3) ?
C2 C1 N1 . . 121.8(3) ?
C6 C1 N1 . . 118.4(3) ?
C3 C2 C1 . . 119.4(3) ?
C3 C2 H2A . . 120.3 ?
C1 C2 H2A . . 120.3 ?
C2 C3 C4 . . 122.7(3) ?
C2 C3 H3A . . 118.7 ?
C4 C3 H3A . . 118.7 ?
C3 C4 C5 . . 119.6(3) ?
C3 C4 H4A . . 120.2 ?
C5 C4 H4A . . 120.2 ?
C4 C5 C6 . . 119.7(3) ?
C4 C5 H5A . . 120.1 ?
C6 C5 H5A . . 120.1 ?
C1 C6 C7 . . 119.2(3) ?
C1 C6 C5 . . 118.8(3) ?
C7 C6 C5 . . 122.0(3) ?
C8 C7 C6 . . 120.4(3) ?
C8 C7 H7A . . 119.8 ?
C6 C7 H7A . . 119.8 ?
C7 C8 C9 . . 121.9(3) ?
C7 C8 H8A . . 119.0 ?
C9 C8 H8A . . 119.0 ?
N1 C9 C10 . . 122.7(3) ?
N1 C9 C8 . . 116.9(3) ?
C10 C9 C8 . . 120.4(3) ?
C11 C10 C9 . . 126.0(3) ?
C11 C10 H10A . . 117.0 ?
C9 C10 H10A . . 117.0 ?
C10 C11 C12 . . 127.1(3) ?
C10 C11 H11A . . 116.4 ?
C12 C11 H11A . . 116.4 ?
C13 C12 C17 . . 117.2(3) ?
C13 C12 C11 . . 119.0(3) ?
C17 C12 C11 . . 123.8(3) ?
C14 C13 C12 . . 122.2(3) ?
C14 C13 H13A . . 118.9 ?
C12 C13 H13A . . 118.9 ?
C13 C14 C15 . . 121.9(3) ?
C13 C14 H14A . . 119.1 ?
C15 C14 H14A . . 119.1 ?
N2 C15 C14 . . 121.4(3) ?
N2 C15 C16 . . 121.8(3) ?
C14 C15 C16 . . 116.8(3) ?
C17 C16 C15 . . 120.1(3) ?
C17 C16 H16A . . 119.9 ?
C15 C16 H16A . . 119.9 ?
C16 C17 C12 . . 121.9(3) ?
C16 C17 H17A . . 119.0 ?
C12 C17 H17A . . 119.0 ?
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 H19A . . 109.5 ?
N2 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
N2 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
N1 C20 H20A . . 109.5 ?
N1 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
N1 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C22 C21 C26 . . 119.7(3) ?
C22 C21 S1 . . 119.5(2) ?
C26 C21 S1 . . 120.8(2) ?
C23 C22 C21 . . 120.1(3) ?
C23 C22 H22A . . 120.0 ?
C21 C22 H22A . . 120.0 ?
C22 C23 C24 . . 121.2(3) ?
C22 C23 H23A . . 119.4 ?
C24 C23 H23A . . 119.4 ?
C25 C24 C23 . . 117.8(3) ?
C25 C24 C27 . . 121.3(3) ?
C23 C24 C27 . . 120.9(3) ?
C24 C25 C26 . . 121.6(3) ?
C24 C25 H25A . . 119.2 ?
C26 C25 H25A . . 119.2 ?
C21 C26 C25 . . 119.5(3) ?
C21 C26 H26A . . 120.3 ?
C25 C26 H26A . . 120.3 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
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 O3 . 1.433(3) ?
S1 O2 . 1.435(3) ?
S1 O1 . 1.443(2) ?
S1 C21 . 1.782(3) ?
O1W H1W . 0.8997 ?
O1W H2W . 0.8784 ?
N1 C9 . 1.353(4) ?
N1 C1 . 1.411(4) ?
N1 C20 . 1.470(4) ?
N2 C15 . 1.368(4) ?
N2 C18 . 1.446(4) ?
N2 C19 . 1.453(4) ?
C1 C2 . 1.395(4) ?
C1 C6 . 1.409(4) ?
C2 C3 . 1.358(4) ?
C2 H2A . 0.9300 ?
C3 C4 . 1.374(4) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.375(5) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.423(4) ?
C5 H5A . 0.9300 ?
C6 C7 . 1.416(4) ?
C7 C8 . 1.336(4) ?
C7 H7A . 0.9300 ?
C8 C9 . 1.451(4) ?
C8 H8A . 0.9300 ?
C9 C10 . 1.423(4) ?
C10 C11 . 1.328(4) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.455(4) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.392(4) ?
C12 C17 . 1.396(4) ?
C13 C14 . 1.359(4) ?
C13 H13A . 0.9300 ?
C14 C15 . 1.408(4) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.421(4) ?
C16 C17 . 1.392(4) ?
C16 H16A . 0.9300 ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9600 ?
C18 H18B . 0.9600 ?
C18 H18C . 0.9600 ?
C19 H19A . 0.9600 ?
C19 H19B . 0.9600 ?
C19 H19C . 0.9600 ?
C20 H20A . 0.9600 ?
C20 H20B . 0.9600 ?
C20 H20C . 0.9600 ?
C21 C22 . 1.382(4) ?
C21 C26 . 1.385(4) ?
C22 C23 . 1.376(4) ?
C22 H22A . 0.9300 ?
C23 C24 . 1.393(4) ?
C23 H23A . 0.9300 ?
C24 C25 . 1.382(4) ?
C24 C27 . 1.509(4) ?
C25 C26 . 1.385(4) ?
C25 H25A . 0.9300 ?
C26 H26A . 0.9300 ?
C27 H27A . 0.9600 ?
C27 H27B . 0.9600 ?
C27 H27C . 0.9600 ?
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
O1W H1W O2 1_555 0.90 1.96 2.839(4) 164 y
O1W H2W O1 2_566 0.88 2.01 2.893(3) 179 y
C10 H10A O3 1_655 0.93 2.57 3.460(4) 162 y
C17 H17A O3 1_655 0.93 2.45 3.344(5) 163 y
C20 H20A O3 1_655 0.96 2.33 3.204(6) 151 y
C20 H20B O1 2_666 0.96 2.49 3.388(4) 156 y
C26 H26A O2 1_555 0.93 2.51 2.884(5) 104 y
C7 H7A Cg4 2_656 0.93 2.97 3.615(4) 128 y
C23 H23A Cg3 2_655 0.93 2.82 3.594(4) 141 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
C9 N1 C1 C2 . . . . -178.0(3) ?
C20 N1 C1 C2 . . . . 1.2(4) ?
C9 N1 C1 C6 . . . . 0.9(4) ?
C20 N1 C1 C6 . . . . -179.9(3) ?
C6 C1 C2 C3 . . . . 0.3(4) ?
N1 C1 C2 C3 . . . . 179.2(3) ?
C1 C2 C3 C4 . . . . -0.6(5) ?
C2 C3 C4 C5 . . . . 0.5(5) ?
C3 C4 C5 C6 . . . . -0.2(5) ?
C2 C1 C6 C7 . . . . -179.6(3) ?
N1 C1 C6 C7 . . . . 1.5(4) ?
C2 C1 C6 C5 . . . . 0.0(4) ?
N1 C1 C6 C5 . . . . -178.9(3) ?
C4 C5 C6 C1 . . . . -0.1(4) ?
C4 C5 C6 C7 . . . . 179.5(3) ?
C1 C6 C7 C8 . . . . -1.3(4) ?
C5 C6 C7 C8 . . . . 179.2(3) ?
C6 C7 C8 C9 . . . . -1.3(5) ?
C1 N1 C9 C10 . . . . 176.0(3) ?
C20 N1 C9 C10 . . . . -3.3(4) ?
C1 N1 C9 C8 . . . . -3.3(4) ?
C20 N1 C9 C8 . . . . 177.5(3) ?
C7 C8 C9 N1 . . . . 3.5(4) ?
C7 C8 C9 C10 . . . . -175.8(3) ?
N1 C9 C10 C11 . . . . -179.3(3) ?
C8 C9 C10 C11 . . . . -0.1(5) ?
C9 C10 C11 C12 . . . . 179.5(3) ?
C10 C11 C12 C13 . . . . -179.7(3) ?
C10 C11 C12 C17 . . . . 2.4(5) ?
C17 C12 C13 C14 . . . . -0.2(5) ?
C11 C12 C13 C14 . . . . -178.1(3) ?
C12 C13 C14 C15 . . . . -0.2(5) ?
C18 N2 C15 C14 . . . . 3.6(4) ?
C19 N2 C15 C14 . . . . 174.2(3) ?
C18 N2 C15 C16 . . . . -176.9(3) ?
C19 N2 C15 C16 . . . . -6.3(4) ?
C13 C14 C15 N2 . . . . 179.6(3) ?
C13 C14 C15 C16 . . . . 0.1(4) ?
N2 C15 C16 C17 . . . . -179.1(3) ?
C14 C15 C16 C17 . . . . 0.4(4) ?
C15 C16 C17 C12 . . . . -0.9(4) ?
C13 C12 C17 C16 . . . . 0.7(4) ?
C11 C12 C17 C16 . . . . 178.6(3) ?
O3 S1 C21 C22 . . . . 53.9(3) ?
O2 S1 C21 C22 . . . . 174.5(3) ?
O1 S1 C21 C22 . . . . -66.3(3) ?
O3 S1 C21 C26 . . . . -125.2(3) ?
O2 S1 C21 C26 . . . . -4.6(3) ?
O1 S1 C21 C26 . . . . 114.6(2) ?
C26 C21 C22 C23 . . . . 1.4(5) ?
S1 C21 C22 C23 . . . . -177.7(2) ?
C21 C22 C23 C24 . . . . 0.2(5) ?
C22 C23 C24 C25 . . . . -1.1(5) ?
C22 C23 C24 C27 . . . . 177.6(3) ?
C23 C24 C25 C26 . . . . 0.6(4) ?
C27 C24 C25 C26 . . . . -178.1(3) ?
C22 C21 C26 C25 . . . . -1.9(4) ?
S1 C21 C26 C25 . . . . 177.2(2) ?
C24 C25 C26 C21 . . . . 0.9(4) ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30655688
