#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020746.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_4020746
loop_
_publ_author_name
'Panchami Prabhakaran'
'Vedavati G. Puranik'
'Gangadhar J. Sanjayan'
_publ_section_title
;
 Preorganizing Linear (Self-Complementary) Quadruple
 Hydrogen-Bonding Arrays Using Intramolecular
 Hydrogen Bonding as the Sole Force
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10067
_journal_page_last               10072
_journal_paper_doi               10.1021/jo051768a
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         '2(C21 H36 N4 O3 S)'
_chemical_formula_sum            'C42 H72 N8 O6 S2'
_chemical_formula_weight         849.20
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.9410(10)
_cell_angle_beta                 94.7990(10)
_cell_angle_gamma                99.7730(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2504(6)
_cell_length_b                   13.3758(8)
_cell_length_c                   17.8220(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2398.5(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.176
_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 
;
_cod_database_code               4020746
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.95224(11) 0.77219(10) 0.51889(7) 0.0678(4) Uani 1 1 d . . .
O1 O 0.9411(3) 1.0475(3) 0.3047(2) 0.0822(10) Uani 1 1 d . . .
O2 O 1.0930(3) 0.8043(3) 0.5190(2) 0.0859(11) Uani 1 1 d . . .
O3 O 0.9023(3) 0.7505(3) 0.58978(19) 0.0799(10) Uani 1 1 d . . .
N1 N 0.7202(4) 1.0434(3) 0.2946(2) 0.0668(11) Uani 1 1 d . . .
H1 H 0.6462 1.0228 0.3135 0.080 Uiso 1 1 calc R . .
N2 N 0.8132(3) 0.9523(3) 0.3864(2) 0.0587(10) Uani 1 1 d . . .
H2 H 0.7354 0.9413 0.4025 0.070 Uiso 1 1 calc R . .
N3 N 1.0269(4) 0.9189(3) 0.3976(3) 0.0804(13) Uani 1 1 d . . .
H3A H 1.0885 0.8907 0.4196 0.097 Uiso 1 1 calc R . .
H3B H 1.0430 0.9563 0.3595 0.097 Uiso 1 1 calc R . .
N4 N 0.8670(3) 0.8500(3) 0.4801(2) 0.0647(10) Uani 1 1 d . . .
C1 C 0.8306(4) 1.0171(3) 0.3256(3) 0.0596(12) Uani 1 1 d . . .
C2 C 0.9070(4) 0.9049(3) 0.4225(3) 0.0599(12) Uani 1 1 d . . .
C3 C 0.9111(5) 0.6597(4) 0.4635(3) 0.0752(14) Uani 1 1 d D . .
C4 C 0.9762(10) 0.6459(8) 0.4020(5) 0.209(6) Uani 1 1 d DU . .
H4 H 1.0421 0.6971 0.3880 0.251 Uiso 1 1 calc R . .
C5 C 0.9444(12) 0.5540(9) 0.3592(6) 0.199(5) Uani 1 1 d DU . .
H5 H 0.9864 0.5457 0.3158 0.238 Uiso 1 1 calc R A .
C6 C 0.8512(11) 0.4769(6) 0.3819(6) 0.125(3) Uani 1 1 d D A .
C7 C 0.806(3) 0.506(2) 0.4469(14) 0.230(11) Uani 0.50 1 d PDU A 1
H7 H 0.7494 0.4551 0.4686 0.276 Uiso 0.50 1 calc PR A 1
C8 C 0.829(3) 0.601(2) 0.4879(15) 0.221(11) Uani 0.50 1 d PDU A 1
H8 H 0.7839 0.6140 0.5292 0.265 Uiso 0.50 1 calc PR A 1
C7' C 0.783(3) 0.479(2) 0.4271(15) 0.236(12) Uani 0.50 1 d PDU A 2
H7' H 0.7106 0.4282 0.4339 0.284 Uiso 0.50 1 calc PR A 2
C8' C 0.819(3) 0.568(2) 0.4722(14) 0.203(10) Uani 0.50 1 d PDU A 2
H8' H 0.7763 0.5667 0.5161 0.243 Uiso 0.50 1 calc PR A 2
C9 C 0.8185(13) 0.3772(7) 0.3325(5) 0.194(5) Uani 1 1 d . . .
H9A H 0.8572 0.3249 0.3575 0.291 Uiso 1 1 calc R A .
H9B H 0.8543 0.3888 0.2847 0.291 Uiso 1 1 calc R . .
H9C H 0.7239 0.3564 0.3247 0.291 Uiso 1 1 calc R . .
C10 C 0.7222(5) 1.1066(4) 0.2289(3) 0.0767(14) Uani 1 1 d . . .
H10A H 0.7996 1.1599 0.2354 0.092 Uiso 1 1 calc R . .
H10B H 0.6440 1.1388 0.2259 0.092 Uiso 1 1 calc R . .
C11 C 0.7253(7) 1.0484(5) 0.1551(4) 0.108(2) Uani 1 1 d . . .
H11A H 0.7334 1.0972 0.1154 0.129 Uiso 1 1 calc R . .
H11B H 0.8054 1.0186 0.1585 0.129 Uiso 1 1 calc R . .
C12 C 0.6151(7) 0.9692(5) 0.1320(4) 0.110(2) Uani 1 1 d . . .
H12A H 0.5352 0.9991 0.1265 0.131 Uiso 1 1 calc R . .
H12B H 0.6048 0.9213 0.1723 0.131 Uiso 1 1 calc R . .
C13 C 0.6237(7) 0.9104(5) 0.0597(4) 0.107(2) Uani 1 1 d . . .
H13A H 0.6287 0.9580 0.0191 0.129 Uiso 1 1 calc R . .
H13B H 0.7067 0.8844 0.0641 0.129 Uiso 1 1 calc R . .
C14 C 0.5182(8) 0.8263(6) 0.0373(4) 0.126(3) Uani 1 1 d . . .
H14A H 0.4365 0.8536 0.0289 0.151 Uiso 1 1 calc R . .
H14B H 0.5082 0.7821 0.0798 0.151 Uiso 1 1 calc R . .
C15 C 0.5288(8) 0.7618(6) -0.0302(4) 0.123(2) Uani 1 1 d . . .
H15A H 0.5277 0.8037 -0.0741 0.148 Uiso 1 1 calc R . .
H15B H 0.6147 0.7402 -0.0249 0.148 Uiso 1 1 calc R . .
C16 C 0.4262(9) 0.6708(7) -0.0456(5) 0.139(3) Uani 1 1 d . . .
H16A H 0.4225 0.6325 0.0002 0.167 Uiso 1 1 calc R . .
H16B H 0.3415 0.6936 -0.0546 0.167 Uiso 1 1 calc R . .
C17 C 0.4364(8) 0.5996(7) -0.1078(5) 0.135(3) Uani 1 1 d . . .
H17A H 0.5249 0.5826 -0.1024 0.162 Uiso 1 1 calc R . .
H17B H 0.4287 0.6352 -0.1545 0.162 Uiso 1 1 calc R . .
C18 C 0.3396(9) 0.5030(7) -0.1161(5) 0.152(3) Uani 1 1 d . . .
H18A H 0.3465 0.4695 -0.0684 0.183 Uiso 1 1 calc R . .
H18B H 0.2518 0.5214 -0.1215 0.183 Uiso 1 1 calc R . .
C19 C 0.3418(10) 0.4282(8) -0.1735(6) 0.162(4) Uani 1 1 d . . .
H19A H 0.4307 0.4119 -0.1698 0.195 Uiso 1 1 calc R . .
H19B H 0.3299 0.4604 -0.2214 0.195 Uiso 1 1 calc R . .
C20 C 0.2512(11) 0.3339(8) -0.1780(7) 0.182(4) Uani 1 1 d . . .
H20A H 0.2670 0.3000 -0.1313 0.219 Uiso 1 1 calc R . .
H20B H 0.1626 0.3504 -0.1785 0.219 Uiso 1 1 calc R . .
C21 C 0.2475(13) 0.2608(8) -0.2375(7) 0.218(6) Uani 1 1 d . . .
H21A H 0.2341 0.2918 -0.2850 0.327 Uiso 1 1 calc R . .
H21B H 0.1758 0.2055 -0.2326 0.327 Uiso 1 1 calc R . .
H21C H 0.3300 0.2357 -0.2349 0.327 Uiso 1 1 calc R . .
S2 S 0.57129(10) 1.14745(8) 0.61490(7) 0.0568(4) Uani 1 1 d . B .
O4 O 0.4710(3) 1.1572(3) 0.31729(18) 0.0718(9) Uani 1 1 d . . .
O5 O 0.6974(3) 1.1248(3) 0.5975(2) 0.0789(10) Uani 1 1 d . . .
O6 O 0.5182(3) 1.1022(2) 0.68021(18) 0.0731(9) Uani 1 1 d . . .
N5 N 0.2475(3) 1.1324(3) 0.3152(2) 0.0601(10) Uani 1 1 d . . .
H5A H 0.1795 1.1212 0.3409 0.072 Uiso 1 1 calc R . .
N6 N 0.3720(3) 1.1368(3) 0.42823(19) 0.0542(9) Uani 1 1 d . . .
H6 H 0.2974 1.1316 0.4478 0.065 Uiso 1 1 calc R . .
N7 N 0.6000(3) 1.1565(3) 0.4505(2) 0.0688(11) Uani 1 1 d . . .
H7A H 0.6704 1.1576 0.4806 0.083 Uiso 1 1 calc R . .
H7B H 0.6067 1.1673 0.4034 0.083 Uiso 1 1 calc R . .
N8 N 0.4573(3) 1.1205(3) 0.5477(2) 0.0558(9) Uani 1 1 d . . .
C22 C 0.3686(4) 1.1427(3) 0.3500(3) 0.0555(11) Uani 1 1 d . . .
C23 C 0.4830(4) 1.1385(3) 0.4763(3) 0.0524(10) Uani 1 1 d . . .
C24 C 0.5911(5) 1.2787(4) 0.6285(3) 0.0668(13) Uani 1 1 d D . .
C25 C 0.4876(11) 1.3247(7) 0.6220(7) 0.339(10) Uani 1 1 d DU B 5
H25 H 0.4054 1.2838 0.6102 0.407 Uiso 1 1 calc R B 5
C26 C 0.4880(13) 1.4283(9) 0.6311(9) 0.324(9) Uani 1 1 d DU B 5
H26 H 0.4121 1.4576 0.6233 0.388 Uiso 1 1 calc R B 5
C27 C 0.6227(12) 1.4876(6) 0.6546(6) 0.147(4) Uani 1 1 d DU . .
C28 C 0.693(2) 1.4448(16) 0.6807(14) 0.190(9) Uani 0.50 1 d PDU B 3
H28 H 0.7562 1.4778 0.7173 0.228 Uiso 0.50 1 calc PR B 3
C29 C 0.6947(17) 1.3450(14) 0.6639(12) 0.167(8) Uani 0.50 1 d PDU B 3
H29 H 0.7726 1.3204 0.6777 0.200 Uiso 0.50 1 calc PR B 3
C28' C 0.7114(16) 1.4388(13) 0.6265(14) 0.154(7) Uani 0.50 1 d PDU B 4
H28' H 0.7898 1.4791 0.6149 0.184 Uiso 0.50 1 calc PR B 4
C29' C 0.7016(15) 1.3314(12) 0.6118(13) 0.159(8) Uani 0.50 1 d PDU B 4
H29' H 0.7686 1.3029 0.5921 0.191 Uiso 0.50 1 calc PR B 4
C30 C 0.6363(13) 1.6018(6) 0.6696(7) 0.222(6) Uani 1 1 d . B .
H30A H 0.7241 1.6345 0.6603 0.333 Uiso 1 1 calc R . .
H30B H 0.6214 1.6145 0.7211 0.333 Uiso 1 1 calc R . .
H30C H 0.5720 1.6282 0.6368 0.333 Uiso 1 1 calc R . .
C31 C 0.2286(5) 1.1399(4) 0.2333(3) 0.0766(14) Uani 1 1 d . . .
H31A H 0.2831 1.2017 0.2185 0.092 Uiso 1 1 calc R . .
H31B H 0.1365 1.1446 0.2191 0.092 Uiso 1 1 calc R . .
C32 C 0.2637(5) 1.0509(5) 0.1909(3) 0.0821(16) Uani 1 1 d . . .
H32A H 0.2581 1.0647 0.1376 0.099 Uiso 1 1 calc R . .
H32B H 0.3552 1.0456 0.2063 0.099 Uiso 1 1 calc R . .
C33 C 0.1791(6) 0.9518(5) 0.2019(3) 0.0878(16) Uani 1 1 d . . .
H33A H 0.0881 0.9550 0.1835 0.105 Uiso 1 1 calc R . .
H33B H 0.1805 0.9390 0.2554 0.105 Uiso 1 1 calc R . .
C34 C 0.2240(6) 0.8644(5) 0.1616(4) 0.0997(19) Uani 1 1 d . . .
H34A H 0.2244 0.8786 0.1084 0.120 Uiso 1 1 calc R . .
H34B H 0.3147 0.8615 0.1806 0.120 Uiso 1 1 calc R . .
C35 C 0.1410(7) 0.7629(5) 0.1698(4) 0.115(2) Uani 1 1 d . . .
H35A H 0.0512 0.7645 0.1483 0.138 Uiso 1 1 calc R . .
H35B H 0.1370 0.7499 0.2230 0.138 Uiso 1 1 calc R . .
C36 C 0.1916(9) 0.6765(6) 0.1324(5) 0.132(3) Uani 1 1 d . . .
H36A H 0.2803 0.6737 0.1550 0.158 Uiso 1 1 calc R . .
H36B H 0.1987 0.6909 0.0796 0.158 Uiso 1 1 calc R . .
C37 C 0.1058(9) 0.5734(7) 0.1380(5) 0.150(3) Uani 1 1 d . . .
H37A H 0.1005 0.5587 0.1908 0.180 Uiso 1 1 calc R . .
H37B H 0.0166 0.5771 0.1165 0.180 Uiso 1 1 calc R . .
C38 C 0.1517(11) 0.4872(7) 0.1000(6) 0.166(4) Uani 1 1 d . . .
H38A H 0.2379 0.4793 0.1238 0.199 Uiso 1 1 calc R . .
H38B H 0.1624 0.5029 0.0477 0.199 Uiso 1 1 calc R . .
C39 C 0.0540(11) 0.3861(8) 0.1035(7) 0.183(4) Uani 1 1 d . . .
H39A H 0.0503 0.3678 0.1558 0.220 Uiso 1 1 calc R . .
H39B H -0.0340 0.3968 0.0847 0.220 Uiso 1 1 calc R . .
C40 C 0.0872(11) 0.3012(9) 0.0609(7) 0.171(4) Uani 1 1 d . . .
H40A H 0.1705 0.2846 0.0828 0.205 Uiso 1 1 calc R . .
H40B H 0.0989 0.3206 0.0094 0.205 Uiso 1 1 calc R . .
C41 C -0.0174(12) 0.2116(11) 0.0611(8) 0.188(5) Uani 1 1 d . . .
H41A H -0.0318 0.1940 0.1127 0.225 Uiso 1 1 calc R . .
H41B H -0.0997 0.2273 0.0372 0.225 Uiso 1 1 calc R . .
C42 C 0.0179(13) 0.1269(12) 0.0220(8) 0.218(6) Uani 1 1 d . . .
H42A H -0.0013 0.1328 -0.0312 0.328 Uiso 1 1 calc R . .
H42B H -0.0325 0.0651 0.0382 0.328 Uiso 1 1 calc R . .
H42C H 0.1110 0.1262 0.0329 0.328 Uiso 1 1 calc R . .
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 1.418(4) . ?
S1 O2 1.434(3) . ?
S1 N4 1.599(4) . ?
S1 C3 1.755(6) . ?
O1 C1 1.227(5) . ?
N1 C1 1.321(6) . ?
N1 C10 1.455(6) . ?
N1 H1 0.8600 . ?
N2 C2 1.362(6) . ?
N2 C1 1.403(6) . ?
N2 H2 0.8600 . ?
N3 C2 1.325(5) . ?
N3 H3A 0.8600 . ?
N3 H3B 0.8600 . ?
N4 C2 1.324(6) . ?
C3 C8 1.170(19) . ?
C3 C4 1.356(9) . ?
C3 C8' 1.436(19) . ?
C4 C5 1.411(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.372(12) . ?
C5 H5 0.9300 . ?
C6 C7' 1.115(19) . ?
C6 C7 1.36(2) . ?
C6 C9 1.558(11) . ?
C7 C8 1.42(2) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C7' C8' 1.40(2) . ?
C7' H7' 0.9300 . ?
C8' H8' 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.522(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.439(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.516(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.446(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.492(9) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.473(10) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.472(10) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.486(11) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.425(11) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.430(12) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.424(13) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
S2 O6 1.427(3) . ?
S2 O5 1.434(3) . ?
S2 N8 1.594(4) . ?
S2 C24 1.743(5) . ?
O4 C22 1.231(5) . ?
N5 C22 1.324(5) . ?
N5 C31 1.464(6) . ?
N5 H5A 0.8600 . ?
N6 C23 1.362(5) . ?
N6 C22 1.395(5) . ?
N6 H6 0.8600 . ?
N7 C23 1.306(5) . ?
N7 H7A 0.8600 . ?
N7 H7B 0.8600 . ?
N8 C23 1.338(5) . ?
C24 C29' 1.289(13) . ?
C24 C25 1.311(11) . ?
C24 C29 1.365(15) . ?
C25 C26 1.392(14) . ?
C25 H25 0.9300 . ?
C26 C27 1.494(15) . ?
C26 H26 0.9300 . ?
C27 C28 1.073(19) . ?
C27 C28' 1.330(19) . ?
C27 C30 1.528(11) . ?
C28 C29 1.37(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C28' C29' 1.44(2) . ?
C28' H28' 0.9300 . ?
C29' H29' 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.508(8) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.481(8) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.519(8) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.491(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.512(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.515(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.490(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 C39 1.546(12) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.460(13) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.466(13) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.433(16) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
