#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:32:08 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180106 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/04/7100430.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_7100430
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            'C36 H60 N4 O4 S8'
_chemical_formula_weight         869.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 119.0531(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9670(3)
_cell_length_b                   19.1060(5)
_cell_length_c                   16.5190(4)
_cell_measurement_temperature    153(2)
_cell_volume                     4405.27(18)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.311
_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      'P 21/n'
_cod_database_code               7100430
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
N1 N 0.1556(2) 0.28314(18) 0.2718(2) 0.0210(8) Uani 1 1 d . . .
H1N H 0.1237 0.3022 0.2970 0.025 Uiso 1 1 d R . .
N2 N 0.0406(2) 0.16739(19) 0.2909(2) 0.0242(9) Uani 1 1 d . . .
H2N H -0.0012 0.1978 0.2524 0.029 Uiso 1 1 d R . .
N3 N -0.0964(3) 0.30045(18) 0.3111(2) 0.0234(8) Uani 1 1 d . . .
H3N H -0.0348 0.2953 0.3305 0.028 Uiso 1 1 d R . .
N4 N -0.0545(2) 0.37881(18) 0.1805(2) 0.0207(8) Uani 1 1 d . . .
H4N H -0.0384 0.3351 0.1783 0.025 Uiso 1 1 d R . .
C1 C 0.1974(3) 0.3191(2) 0.2274(3) 0.0249(10) Uani 1 1 d . . .
C2 C 0.2421(3) 0.2702(2) 0.1999(3) 0.0262(11) Uani 1 1 d . . .
C3 C 0.2275(3) 0.2036(2) 0.2272(3) 0.0250(10) Uani 1 1 d . . .
C4 C 0.1738(3) 0.2131(2) 0.2714(3) 0.0225(10) Uani 1 1 d . . .
C5 C 0.1342(3) 0.1623(2) 0.3111(3) 0.0211(10) Uani 1 1 d . . .
C6 C 0.1758(3) 0.1082(2) 0.3728(3) 0.0249(10) Uani 1 1 d . . .
C7 C 0.1053(3) 0.0798(2) 0.3917(3) 0.0267(11) Uani 1 1 d . . .
C8 C 0.0222(3) 0.1172(2) 0.3388(3) 0.0257(11) Uani 1 1 d . . .
S9 S -0.09072(9) 0.10644(7) 0.32922(9) 0.0350(3) Uani 1 1 d . . .
S10 S -0.10132(9) 0.18717(7) 0.41043(9) 0.0353(3) Uani 1 1 d . . .
C11 C -0.1513(3) 0.2572(2) 0.3339(3) 0.0274(11) Uani 1 1 d . . .
C12 C -0.2444(3) 0.2813(2) 0.2891(3) 0.0271(11) Uani 1 1 d . . .
C13 C -0.2455(3) 0.3423(2) 0.2396(3) 0.0266(11) Uani 1 1 d . . .
C14 C -0.1531(3) 0.3515(2) 0.2537(3) 0.0216(10) Uani 1 1 d . . .
C15 C -0.1135(3) 0.4018(2) 0.2139(3) 0.0226(10) Uani 1 1 d . . .
C16 C -0.1189(3) 0.4741(2) 0.2074(3) 0.0217(10) Uani 1 1 d . . .
C17 C -0.0620(3) 0.4961(2) 0.1668(3) 0.0212(10) Uani 1 1 d . . .
C18 C -0.0225(3) 0.4359(2) 0.1529(3) 0.0205(10) Uani 1 1 d . . .
S19 S 0.05112(8) 0.42773(6) 0.10270(8) 0.0242(3) Uani 1 1 d . . .
S20 S 0.18909(8) 0.40946(6) 0.21513(8) 0.0268(3) Uani 1 1 d . . .
C21 C 0.2931(3) 0.2855(3) 0.1451(3) 0.0349(12) Uani 1 1 d . . .
H21A H 0.2756 0.3315 0.1186 0.042 Uiso 1 1 d R . .
H21B H 0.2725 0.2524 0.0954 0.042 Uiso 1 1 d R . .
C22 C 0.4028(4) 0.2817(3) 0.2050(4) 0.0552(17) Uani 1 1 d . . .
H22A H 0.4332 0.2915 0.1684 0.083 Uiso 1 1 d R . .
H22B H 0.4234 0.3153 0.2542 0.083 Uiso 1 1 d R . .
H22C H 0.4203 0.2355 0.2308 0.083 Uiso 1 1 d R . .
C23 C 0.2561(4) 0.1347(3) 0.2037(4) 0.0374(13) Uani 1 1 d . . .
H23C H 0.2484 0.0980 0.2393 0.056 Uiso 1 1 d R . .
H23A H 0.3217 0.1364 0.2170 0.056 Uiso 1 1 d R . .
H23B H 0.2166 0.1251 0.1389 0.056 Uiso 1 1 d R . .
C24 C 0.2802(3) 0.0873(3) 0.4184(3) 0.0383(13) Uani 1 1 d . . .
H24A H 0.3119 0.1144 0.3924 0.057 Uiso 1 1 d R . .
H24B H 0.3094 0.0961 0.4837 0.057 Uiso 1 1 d R . .
H24C H 0.2857 0.0384 0.4082 0.057 Uiso 1 1 d R . .
C25 C 0.1187(4) 0.0195(2) 0.4553(3) 0.0354(12) Uani 1 1 d . . .
H25A H 0.0744 0.0242 0.4787 0.042 Uiso 1 1 d R . .
H25B H 0.1825 0.0210 0.5067 0.042 Uiso 1 1 d R . .
C26 C 0.1036(4) -0.0511(3) 0.4073(4) 0.0432(14) Uani 1 1 d . . .
H26A H 0.1125 -0.0890 0.4489 0.065 Uiso 1 1 d R . .
H26B H 0.0395 -0.0523 0.3562 0.065 Uiso 1 1 d R . .
H26C H 0.1484 -0.0556 0.3845 0.065 Uiso 1 1 d R . .
C27 C -0.3277(3) 0.2484(3) 0.2946(3) 0.0355(12) Uani 1 1 d . . .
H27A H -0.3165 0.1992 0.3071 0.043 Uiso 1 1 d R . .
H27B H -0.3841 0.2541 0.2355 0.043 Uiso 1 1 d R . .
C28 C -0.3462(4) 0.2818(3) 0.3673(4) 0.0514(16) Uani 1 1 d . . .
H28A H -0.4001 0.2610 0.3690 0.077 Uiso 1 1 d R . .
H28B H -0.2897 0.2756 0.4262 0.077 Uiso 1 1 d R . .
H28C H -0.3578 0.3309 0.3541 0.077 Uiso 1 1 d R . .
C29 C -0.3327(3) 0.3845(3) 0.1779(4) 0.0399(13) Uani 1 1 d . . .
H29C H -0.3895 0.3578 0.1623 0.060 Uiso 1 1 d R . .
H29A H -0.3310 0.3974 0.1225 0.060 Uiso 1 1 d R . .
H29B H -0.3328 0.4267 0.2094 0.060 Uiso 1 1 d R . .
C30 C -0.1702(4) 0.5213(3) 0.2413(3) 0.0354(12) Uani 1 1 d . . .
H30A H -0.2373 0.5223 0.1971 0.053 Uiso 1 1 d R . .
H30B H -0.1442 0.5677 0.2502 0.053 Uiso 1 1 d R . .
H30C H -0.1612 0.5046 0.2998 0.053 Uiso 1 1 d R . .
C31 C -0.0473(3) 0.5697(2) 0.1461(3) 0.0284(11) Uani 1 1 d . . .
H31A H 0.0062 0.5715 0.1348 0.034 Uiso 1 1 d R . .
H31B H -0.0328 0.5984 0.1990 0.034 Uiso 1 1 d R . .
C32 C -0.1359(3) 0.5993(2) 0.0610(3) 0.0314(11) Uani 1 1 d . . .
H32A H -0.1247 0.6467 0.0494 0.047 Uiso 1 1 d R . .
H32B H -0.1498 0.5709 0.0080 0.047 Uiso 1 1 d R . .
H32C H -0.1892 0.5980 0.0727 0.047 Uiso 1 1 d R . .
S1A S 0.17677(11) 0.32533(8) 0.50727(9) 0.0339(4) Uani 0.90 1 d PD A 1
O1A O 0.1029(2) 0.32886(17) 0.40655(19) 0.0330(8) Uani 1 1 d D A 1
C1A C 0.2053(4) 0.2346(3) 0.5319(3) 0.0440(14) Uani 1 1 d D A 1
H1AA H 0.2421 0.2191 0.5035 0.066 Uiso 1 1 d R A 1
H1AB H 0.2417 0.2278 0.5977 0.066 Uiso 1 1 d R A 1
H1AC H 0.1470 0.2080 0.5076 0.066 Uiso 1 1 d R A 1
C2A C 0.1111(5) 0.3351(4) 0.5691(4) 0.059(2) Uani 0.90 1 d PD A 1
H2AA H 0.0893 0.3826 0.5638 0.088 Uiso 0.90 1 d PR A 1
H2AB H 0.0570 0.3041 0.5432 0.088 Uiso 0.90 1 d PR A 1
H2AC H 0.1517 0.3238 0.6332 0.088 Uiso 0.90 1 d PR A 1
S1AA S 0.1262(13) 0.3032(9) 0.5043(7) 0.061(5) Uiso 0.10 1 d PGD B 2
C2AA C 0.222(3) 0.357(3) 0.5812(10) 0.08(2) Uiso 0.10 1 d PGD B 2
H2AD H 0.2622 0.3319 0.6368 0.119 Uiso 0.10 1 d PR B 2
H2AE H 0.2585 0.3720 0.5523 0.119 Uiso 0.10 1 d PR B 2
H2AF H 0.1965 0.3979 0.5964 0.119 Uiso 0.10 1 d PR B 2
S1B S -0.03126(9) 0.18764(7) 0.05986(9) 0.0301(3) Uani 0.92 1 d PD C 1
O1B O -0.0690(2) 0.23511(16) 0.1097(2) 0.0301(8) Uani 1 1 d D C 1
C1B C 0.0162(5) 0.2424(3) 0.0070(4) 0.0474(16) Uani 0.92 1 d PD C 1
H1BA H 0.0743 0.2633 0.0537 0.071 Uiso 0.92 1 d PR C 1
H1BB H 0.0297 0.2152 -0.0343 0.071 Uiso 0.92 1 d PR C 1
H1BC H -0.0292 0.2784 -0.0273 0.071 Uiso 0.92 1 d PR C 1
C2B C -0.1330(4) 0.1602(4) -0.0441(4) 0.0584(19) Uani 0.92 1 d PD C 1
H2BA H -0.1705 0.1285 -0.0297 0.088 Uiso 0.92 1 d PR C 1
H2BB H -0.1712 0.2002 -0.0760 0.088 Uiso 0.92 1 d PR C 1
H2BC H -0.1123 0.1371 -0.0830 0.088 Uiso 0.92 1 d PR C 1
S1BB S -0.1109(11) 0.2149(8) 0.0091(6) 0.038(4) Uiso 0.08 1 d PGD D 2
C1BA C -0.034(3) 0.246(3) -0.031(2) 0.06(3) Uiso 0.08 1 d PGD D 2
H1BD H -0.0383 0.2963 -0.0349 0.090 Uiso 0.08 1 d PR D 2
H1BE H 0.0303 0.2325 0.0116 0.090 Uiso 0.08 1 d PR D 2
H1BF H -0.0531 0.2269 -0.0908 0.090 Uiso 0.08 1 d PR D 2
C2BA C -0.083(4) 0.1253(11) 0.0069(19) 0.06(2) Uiso 0.08 1 d PGD D 2
H2BD H -0.1196 0.0974 0.0273 0.086 Uiso 0.08 1 d PR D 2
H2BE H -0.0997 0.1122 -0.0551 0.086 Uiso 0.08 1 d PR D 2
H2BF H -0.0163 0.1178 0.0473 0.086 Uiso 0.08 1 d PR D 2
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
N1 C4 1.371(5) . ?
N1 C1 1.389(5) . ?
N1 H1N 0.8799 . ?
N2 C8 1.363(5) . ?
N2 C5 1.368(5) . ?
N2 H2N 0.8800 . ?
N3 C14 1.355(5) . ?
N3 C11 1.384(5) . ?
N3 H3N 0.8799 . ?
N4 C18 1.373(5) . ?
N4 C15 1.375(5) . ?
N4 H4N 0.8798 . ?
C1 C2 1.379(6) . ?
C1 S20 1.737(5) . ?
C2 C3 1.406(6) . ?
C2 C21 1.512(6) . ?
C3 C4 1.381(6) . ?
C3 C23 1.506(6) . ?
C4 C5 1.474(6) . ?
C5 C6 1.375(6) . ?
C6 C7 1.415(6) . ?
C6 C24 1.512(6) . ?
C7 C8 1.381(6) . ?
C7 C25 1.502(6) . ?
C8 S9 1.744(4) . ?
S9 S10 2.1042(18) . ?
S10 C11 1.744(4) . ?
C11 C12 1.380(6) . ?
C12 C13 1.419(6) . ?
C12 C27 1.512(6) . ?
C13 C14 1.390(6) . ?
C13 C29 1.499(6) . ?
C14 C15 1.468(6) . ?
C15 C16 1.386(6) . ?
C16 C17 1.429(6) . ?
C16 C30 1.498(6) . ?
C17 C18 1.383(6) . ?
C17 C31 1.493(6) . ?
C18 S19 1.743(4) . ?
S19 S20 2.1096(16) . ?
C21 C22 1.539(7) . ?
C21 H21A 0.9605 . ?
C21 H21B 0.9596 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9597 . ?
C22 H22C 0.9605 . ?
C23 H23C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C24 H24A 0.9603 . ?
C24 H24B 0.9599 . ?
C24 H24C 0.9603 . ?
C25 C26 1.523(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9601 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9601 . ?
C27 C28 1.511(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9598 . ?
C28 H28A 0.9598 . ?
C28 H28B 0.9601 . ?
C28 H28C 0.9603 . ?
C29 H29C 0.9600 . ?
C29 H29A 0.9601 . ?
C29 H29B 0.9599 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9599 . ?
C30 H30C 0.9601 . ?
C31 C32 1.538(6) . ?
C31 H31A 0.9599 . ?
C31 H31B 0.9599 . ?
C32 H32A 0.9602 . ?
C32 H32B 0.9601 . ?
C32 H32C 0.9595 . ?
S1A O1A 1.503(3) . ?
S1A C1A 1.789(5) . ?
S1A C2A 1.793(6) . ?
S1A H2AE 1.4514 . ?
C1A H1AA 0.9599 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9601 . ?
C2A H2AA 0.9601 . ?
C2A H2AB 0.9599 . ?
C2A H2AC 0.9600 . ?
S1AA C2AA 1.7711 . ?
S1AA H1AC 1.8437 . ?
S1AA H2AB 1.5239 . ?
C2AA H2AD 0.9600 . ?
C2AA H2AE 0.9600 . ?
C2AA H2AF 0.9599 . ?
S1B O1B 1.531(3) . ?
S1B C1B 1.754(5) . ?
S1B C2B 1.776(5) . ?
S1B H1BE 1.7613 . ?
S1B H2BF 1.3882 . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9599 . ?
C1B H1BC 0.9600 . ?
C1B H1BD 1.3092 . ?
C1B H1BE 0.2739 . ?
C1B H1BF 1.4781 . ?
C2B H2BA 0.9601 . ?
C2B H2BB 0.9601 . ?
C2B H2BC 0.9600 . ?
C2B H2BE 1.1192 . ?
S1BB C1BA 1.7517 . ?
S1BB C2BA 1.7709 . ?
S1BB H2BB 1.2915 . ?
C1BA H1BB 1.2065 . ?
C1BA H1BC 0.6197 . ?
C1BA H1BD 0.9601 . ?
C1BA H1BE 0.9600 . ?
C1BA H1BF 0.9600 . ?
C2BA H2BA 1.2178 . ?
C2BA H2BC 1.3428 . ?
C2BA H2BD 0.9599 . ?
C2BA H2BE 0.9601 . ?
C2BA H2BF 0.9602 . ?
