#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180106 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100431.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_7100431
loop_
_publ_author_name
'Jonathan L. Sessler'
'Thomas Kohler'
'Vincent Lynch'
'David Sanchez-Garcia'
'Daniel Seidel'
_publ_section_title
;
Straightforward synthesis of sulfur bridged
oligopyrrolic macrocycles
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b500735f
_journal_year                    2005
_chemical_formula_sum            'C20 H30 N2 O S6'
_chemical_formula_weight         506.82
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.589(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.6529(3)
_cell_length_b                   8.898(1)
_cell_length_c                   15.4412(3)
_cell_measurement_temperature    223(2)
_cell_volume                     2545.9(3)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.322
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7100431
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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 0.38324(3) 0.20397(6) 0.08122(3) 0.04850(18) Uani 1 1 d . . .
S2 S 0.46805(3) 0.32485(6) 0.04119(3) 0.04770(18) Uani 1 1 d . . .
S3 S 0.56140(3) 0.19845(6) 0.06589(3) 0.05025(18) Uani 1 1 d . . .
N1 N 0.41375(9) 0.1893(2) 0.25741(10) 0.0383(4) Uani 1 1 d . . .
C1 C 0.39948(10) 0.2590(2) 0.33214(13) 0.0417(5) Uani 1 1 d . . .
C2 C 0.35272(11) 0.3774(2) 0.31062(14) 0.0457(5) Uani 1 1 d . . .
C3 C 0.33874(11) 0.3791(2) 0.21877(14) 0.0453(5) Uani 1 1 d . . .
C4 C 0.37701(10) 0.2617(2) 0.18792(13) 0.0409(5) Uani 1 1 d . . .
C5 C 0.32221(15) 0.4782(3) 0.37439(17) 0.0682(7) Uani 1 1 d . . .
H5A H 0.3106 0.5729 0.3464 0.082 Uiso 1 1 d R . .
H5B H 0.3581 0.4961 0.4230 0.082 Uiso 1 1 d R . .
C6 C 0.25479(16) 0.4195(4) 0.40568(19) 0.0918(10) Uani 1 1 d . . .
H6A H 0.2370 0.4889 0.4458 0.138 Uiso 1 1 d R . .
H6B H 0.2184 0.4033 0.3574 0.138 Uiso 1 1 d R . .
H6C H 0.2664 0.3257 0.4347 0.138 Uiso 1 1 d R . .
C7 C 0.29062(13) 0.4856(3) 0.16382(16) 0.0619(6) Uani 1 1 d . . .
H7A H 0.3122 0.5087 0.1119 0.074 Uiso 1 1 d R . .
H7B H 0.2874 0.5770 0.1961 0.074 Uiso 1 1 d R . .
C8 C 0.21502(13) 0.4263(3) 0.13981(18) 0.0729(8) Uani 1 1 d . . .
H8A H 0.1863 0.4988 0.1054 0.109 Uiso 1 1 d R . .
H8B H 0.2181 0.3357 0.1067 0.109 Uiso 1 1 d R . .
H8C H 0.1931 0.4046 0.1917 0.109 Uiso 1 1 d R . .
H1N H 0.4362(11) 0.113(2) 0.2558(13) 0.039(6) Uiso 1 1 d . . .
O1A O 0.5000 -0.0783(2) 0.2500 0.0490(5) Uani 1 2 d SU . .
C2A C 0.4782(7) -0.1711(19) 0.1704(10) 0.071(4) Uani 0.50 1 d PU . .
H2AA H 0.5153 -0.1640 0.1322 0.086 Uiso 0.50 1 d PR . .
H2AB H 0.4331 -0.1379 0.1403 0.086 Uiso 0.50 1 d PR . .
C3A C 0.4738(7) -0.3175(13) 0.1997(10) 0.095(4) Uani 0.50 1 d PU . .
H3AA H 0.5075 -0.3810 0.1746 0.114 Uiso 0.50 1 d PR . .
H3AB H 0.4263 -0.3557 0.1819 0.114 Uiso 0.50 1 d PR . .
C4A C 0.4880(7) -0.3254(15) 0.2909(10) 0.105(4) Uani 0.50 1 d PU . .
H4AA H 0.5286 -0.3896 0.3079 0.126 Uiso 0.50 1 d PR . .
H4AB H 0.4467 -0.3644 0.3152 0.126 Uiso 0.50 1 d PR . .
C5A C 0.5007(7) -0.1736(15) 0.3224(7) 0.048(2) Uani 0.50 1 d PU . .
H5AA H 0.4662 -0.1422 0.3604 0.058 Uiso 0.50 1 d PR . .
H5AB H 0.5480 -0.1680 0.3541 0.058 Uiso 0.50 1 d PR . .
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 C4 1.742(2) . ?
S1 S2 2.0655(8) . ?
S2 S3 2.0712(8) . ?
S3 C1 1.743(2) 2_655 ?
N1 C1 1.363(3) . ?
N1 C4 1.366(2) . ?
N1 H1N 0.80(2) . ?
C1 C2 1.383(3) . ?
C1 S3 1.743(2) 2_655 ?
C2 C3 1.412(3) . ?
C2 C5 1.492(3) . ?
C3 C4 1.381(3) . ?
C3 C7 1.499(3) . ?
C5 C6 1.492(4) . ?
C5 H5A 0.9599 . ?
C5 H5B 0.9601 . ?
C6 H6A 0.9601 . ?
C6 H6B 0.9601 . ?
C6 H6C 0.9600 . ?
C7 C8 1.511(3) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O1A C5A 1.402(14) . ?
O1A C5A 1.402(14) 2_655 ?
O1A C2A 1.497(16) 2_655 ?
O1A C2A 1.497(16) . ?
C2A C5A 0.40(2) 2_655 ?
C2A C3A 1.384(19) . ?
C2A C4A 1.60(2) 2_655 ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9601 . ?
C3A C4A 0.713(18) 2_655 ?
C3A C4A 1.405(9) . ?
C3A C5A 1.421(18) 2_655 ?
C3A C3A 1.74(3) 2_655 ?
C3A H3AA 0.9599 . ?
C3A H3AB 0.9601 . ?
C4A C3A 0.713(18) 2_655 ?
C4A C4A 1.39(3) 2_655 ?
C4A C5A 1.446(17) . ?
C4A C2A 1.60(2) 2_655 ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9601 . ?
C5A C2A 0.40(2) 2_655 ?
C5A C3A 1.421(18) 2_655 ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9599 . ?
