#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011423.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_2011423
loop_
_publ_author_name
'Park, Kyung-Lae'
'Moon, Byoung-Gi'
'Jung, Sang-Hun'
'Kim, Jin-Gyu'
'Suh, Il-Hwan'
_publ_section_title
;
Multicentre hydrogen bonds in a 2:1 arylsulfonylimidazolone hydrochloride salt
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1247
_journal_page_last               1250
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C24 H23 N4 O4 S 1+, Cl 1-, C24 H22 N4 O4 S'
_chemical_formula_moiety         'C24 H23 N4 O4 S 1+, Cl 1-, C24 H22 N4 O4 S'
_chemical_formula_sum            'C48 H45 Cl N8 O8 S2'
_chemical_formula_weight         961.49
_chemical_melting_point          489
_chemical_name_common            'DSI(Diaryl Sulfonyl Imidazolone)'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 117.622(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.945(3)
_cell_length_b                   6.5473(9)
_cell_length_c                   27.526(2)
_cell_measurement_temperature    294(2)
_cell_volume                     4621.9(9)
_diffrn_ambient_temperature      294(2)
_exptl_crystal_density_diffrn    1.382
_[local]_cod_cif_authors_sg_H-M  'C 2'
_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_database_code               2011423
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_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
_atom_site_type_symbol
S1A .71416(3) .77234(14) -.58890(4) .0438(2) Uani d . 1 . . S
N1A .50142(12) .8717(5) -.28874(13) .0580(9) Uani d . 1 . . N
H1A .4688 .8287 -.3005 .087 Uiso calc R 1 . . H
H1B .5033 1.0046 -.2813 .087 Uiso calc R 1 . . H
H1C .5225 .8036 -.2585 .087 Uiso calc R 1 . . H
N2A .59478(11) .8413(4) -.46512(12) .0472(8) Uani d . 1 . . N
N3A .60953(12) .4745(6) -.70211(15) .0738(11) Uani d . 1 . . N
H3A .5770 .4548 -.7237 .089 Uiso calc R 1 . . H
N4A .68106(11) .6194(4) -.64197(12) .0420(7) Uani d . 1 . . N
O5A .71481(10) .9710(4) -.60969(10) .0555(7) Uani d . 1 . . O
O6A .76194(9) .6676(4) -.55732(10) .0548(7) Uani d . 1 . . O
O7A .60350(10) .8045(4) -.67748(10) .0629(7) Uani d . 1 . . O
O8A .57497(12) .5143(4) -.45563(11) .0608(8) Uani d . 1 . . O
C11A .51750(14) .8355(6) -.33163(14) .0465(9) Uani d . 1 . . C
C12A .49431(15) .6838(6) -.36947(15) .0530(10) Uani d . 1 . . C
H12A .4669 .6088 -.3698 .064 Uiso calc R 1 . . H
C13A .51225(15) .6434(6) -.40746(15) .0538(10) Uani d . 1 . . C
H13A .4975 .5378 -.4326 .065 Uiso calc R 1 . . H
C14A .55214(13) .7604(6) -.40788(14) .0445(9) Uani d . 1 . . C
C15A .57369(15) .9152(6) -.37009(15) .0570(11) Uani d . 1 . . C
H15A .6002 .9951 -.3703 .068 Uiso calc R 1 . . H
C16A .55648(14) .9529(7) -.33199(16) .0578(11) Uani d . 1 . . C
H16A .5712 1.0577 -.3066 .069 Uiso calc R 1 . . H
C17A .57400(15) .6952(6) -.44544(15) .0460(9) Uani d . 1 . . C
C18A .58062(16) 1.0619(5) -.47330(16) .0517(10) Uani d . 1 . . C
H18A .6056 1.1433 -.4431 .062 Uiso calc R 1 . . H
H18B .5461 1.0842 -.4767 .062 Uiso calc R 1 . . H
C19A .58203(16) 1.1137(6) -.52681(16) .0551(10) Uani d . 1 . . C
H19A .5477 1.1014 -.5581 .066 Uiso calc R 1 . . H
H19B .5952 1.2506 -.5258 .066 Uiso calc R 1 . . H
C20A .61900(14) .9545(6) -.52841(14) .0452(9) Uani d . 1 . . C
C21A .62372(13) .7964(6) -.49347(13) .0424(8) Uani d . 1 . . C
C22A .65545(15) .6296(6) -.48706(15) .0523(10) Uani d . 1 . . C
H22A .6582 .5237 -.4634 .063 Uiso calc R 1 . . H
C23A .68294(15) .6244(6) -.51676(14) .0511(10) Uani d . 1 . . C
H23A .7046 .5142 -.5131 .061 Uiso calc R 1 . . H
C24A .67829(13) .7829(6) -.55182(13) .0449(8) Uani d . 1 . . C
C25A .64627(14) .9509(6) -.55836(14) .0457(9) Uani d . 1 . . C
H25A .6434 1.0570 -.5821 .055 Uiso calc R 1 . . H
C26A .62749(15) .6473(6) -.67577(16) .0502(10) Uani d . 1 . . C
C27A .69450(14) .4040(5) -.63966(16) .0526(10) Uani d . 1 . . C
H27A .6964 .3392 -.6071 .063 Uiso calc R 1 . . H
H27B .7275 .3857 -.6403 .063 Uiso calc R 1 . . H
C28A .64877(13) .3192(6) -.69205(16) .0518(10) Uani d . 1 . . C
H28A .6373 .1885 -.6840 .062 Uiso calc R 1 . . H
C29A .66129(13) .2927(7) -.73938(15) .0514(9) Uani d . 1 . . C
C30A .68585(16) .1178(7) -.74233(18) .0645(12) Uani d . 1 . . C
H30A .6930 .0163 -.7162 .077 Uiso calc R 1 . . H
C31A .70015(18) .0884(9) -.78298(19) .0805(15) Uani d . 1 . . C
H31A .7170 -.0312 -.7840 .097 Uiso calc R 1 . . H
C32A .68948(18) .2360(11) -.8219(2) .0846(18) Uani d . 1 . . C
H32A .6995 .2187 -.8492 .102 Uiso calc R 1 . . H
C33A .6643(2) .4070(10) -.8202(2) .0899(17) Uani d . 1 . . C
H33A .6564 .5064 -.8471 .108 Uiso calc R 1 . . H
C34A .64993(16) .4374(8) -.77901(19) .0720(13) Uani d . 1 . . C
H34A .6326 .5562 -.7785 .086 Uiso calc R 1 . . H
S1B .27780(3) .78296(14) .09839(4) .0432(2) Uani d . 1 . . S
N1B .51914(14) .9075(7) -.17240(14) .0867(14) Uani d . 1 . . N
H1D .5437 .8304 -.1712 .104 Uiso calc R 1 . . H
H1E .5106 1.0163 -.1922 .104 Uiso calc R 1 . . H
N2B .39633(12) .8567(4) -.02600(13) .0492(8) Uani d . 1 . . N
N3B .38135(11) .4796(5) .21321(14) .0633(10) Uani d . 1 . . N
H3B .4135 .4599 .2363 .076 Uiso calc R 1 . . H
N4B .31097(11) .6267(4) .15125(11) .0429(7) Uani d . 1 . . N
O5B .27804(10) .9806(4) .12061(10) .0555(7) Uani d . 1 . . O
O6B .22975(9) .6784(4) .06720(10) .0531(7) Uani d . 1 . . O
O7B .38956(9) .8088(4) .19059(10) .0581(7) Uani d . 1 . . O
O8B .40642(12) .5272(4) -.04358(12) .0703(9) Uani d . 1 . . O
C11B .49322(16) .8564(7) -.14248(16) .0632(12) Uani d . 1 . . C
C12B .50564(17) .6849(7) -.11064(17) .0661(12) Uani d . 1 . . C
H12B .5316 .5982 -.1094 .079 Uiso calc R 1 . . H
C13B .47998(16) .6379(6) -.07999(16) .0589(11) Uani d . 1 . . C
H13B .4880 .5179 -.0596 .071 Uiso calc R 1 . . H
C14B .44237(14) .7695(7) -.07970(14) .0519(9) Uani d . 1 . . C
C15B .42967(16) .9417(7) -.11270(16) .0661(12) Uani d . 1 . . C
H15B .4039 1.0295 -.1138 .079 Uiso calc R 1 . . H
C16B .45433(16) .9856(7) -.14383(17) .0706(13) Uani d . 1 . . C
H16B .4450 1.1016 -.1658 .085 Uiso calc R 1 . . H
C17B .41399(16) .7076(6) -.04886(15) .0510(10) Uani d . 1 . . C
C18B .4179(2) 1.0650(6) -.0121(2) .0761(15) Uani d . 1 . . C
H18C .4012 1.1549 -.0435 .091 Uiso calc R 1 . . H
H18D .4552 1.0641 -.0001 .091 Uiso calc R 1 . . H
C19B .40656(16) 1.1352(6) .03474(16) .0587(11) Uani d . 1 . . C
H19C .4384 1.1436 .0691 .070 Uiso calc R 1 . . H
H19D .3895 1.2674 .0267 .070 Uiso calc R 1 . . H
C20B .37116(14) .9728(6) .03713(14) .0465(9) Uani d . 1 . . C
C21B .36650(13) .8148(6) .00109(14) .0435(9) Uani d . 1 . . C
C22B .33412(14) .6482(6) -.00618(15) .0525(10) Uani d . 1 . . C
H22B .3306 .5445 -.0307 .063 Uiso calc R 1 . . H
C23B .30709(14) .6415(6) .02440(14) .0473(9) Uani d . 1 . . C
H23B .2851 .5321 .0202 .057 Uiso calc R 1 . . H
C24B .31261(13) .7956(6) .06085(13) .0437(8) Uani d . 1 . . C
C25B .34481(14) .9622(6) .06754(14) .0479(9) Uani d . 1 . . C
H25B .3484 1.0652 .0923 .058 Uiso calc R 1 . . H
C26B .36438(14) .6526(6) .18626(15) .0456(9) Uani d . 1 . . C
C27B .29620(14) .4132(5) .14870(15) .0493(10) Uani d . 1 . . C
H27C .2938 .3476 .1160 .059 Uiso calc R 1 . . H
H27D .2632 .3987 .1495 .059 Uiso calc R 1 . . H
C28B .34152(13) .3249(6) .20097(15) .0500(9) Uani d . 1 . . C
H28B .3531 .1957 .1922 .060 Uiso calc R 1 . . H
C29B .32817(12) .2918(6) .24743(14) .0470(9) Uani d . 1 . . C
C30B .30355(15) .1123(7) .24913(17) .0582(11) Uani d . 1 . . C
H30B .2967 .0131 .2225 .070 Uiso calc R 1 . . H
C31B .28897(16) .0780(8) .28944(19) .0738(14) Uani d . 1 . . C
H31B .2722 -.0429 .2898 .089 Uiso calc R 1 . . H
C32B .29920(18) .2221(10) .3290(2) .0799(17) Uani d . 1 . . C
H32B .2891 .2002 .3561 .096 Uiso calc R 1 . . H
C33B .32398(19) .3970(10) .32865(19) .0887(17) Uani d . 1 . . C
H33B .3313 .4941 .3559 .106 Uiso calc R 1 . . H
C34B .33852(17) .4323(8) .28775(18) .0715(13) Uani d . 1 . . C
H34B .3555 .5531 .2879 .086 Uiso calc R 1 . . H
Cl1 .49530(4) .32892(18) .25666(6) .0866(4) Uani d . 1 . . Cl
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
S1A .0473(5) .0366(5) .0482(5) -.0009(5) .0227(5) -.0008(5)
N1A .0577(19) .063(2) .056(2) -.0062(18) .0286(17) -.0038(17)
N2A .0629(19) .0328(18) .0512(18) .0052(15) .0310(17) -.0030(15)
N3A .0343(18) .074(3) .107(3) -.0089(18) .0274(19) -.041(2)
N4A .0411(17) .0321(16) .0473(17) .0049(14) .0158(15) -.0016(14)
O5A .0707(18) .0358(15) .0685(17) -.0073(14) .0395(15) .0005(14)
O6A .0452(15) .0601(18) .0530(16) .0063(13) .0176(13) -.0020(14)
O7A .0533(15) .0611(19) .0680(17) .0178(15) .0229(14) -.0045(16)
O8A .093(2) .0349(16) .0690(18) .0053(15) .0503(17) .0006(13)
C11A .049(2) .056(3) .0362(19) -.0024(19) .0209(18) -.0061(18)
C12A .055(2) .054(2) .055(2) -.006(2) .029(2) .003(2)
C13A .069(3) .047(2) .046(2) -.013(2) .027(2) -.0095(19)
C14A .045(2) .043(2) .0415(19) .0015(19) .0165(17) .0005(19)
C15A .055(2) .070(3) .058(2) -.019(2) .036(2) -.020(2)
C16A .053(2) .065(3) .058(2) -.019(2) .028(2) -.024(2)
C17A .056(2) .039(2) .040(2) .0066(18) .0199(19) -.0011(17)
C18A .070(3) .034(2) .062(3) .0095(19) .039(2) -.0024(19)
C19A .067(3) .038(2) .065(3) .008(2) .034(2) .005(2)
C20A .053(2) .031(2) .047(2) .0047(18) .019(2) -.0040(18)
C21A .052(2) .037(2) .0390(18) .0016(19) .0218(17) -.0021(18)
C22A .074(3) .038(2) .050(2) .011(2) .032(2) .0093(19)
C23A .064(2) .041(2) .052(2) .016(2) .030(2) .0095(19)
C24A .051(2) .038(2) .047(2) .0033(19) .0247(18) -.002(2)
C25A .058(2) .034(2) .048(2) .0018(19) .026(2) -.0014(18)
C26A .047(2) .052(3) .059(2) -.003(2) .030(2) -.010(2)
C27A .059(2) .034(2) .067(3) .0002(19) .031(2) -.0039(19)
C28A .051(2) .037(2) .078(3) -.0102(18) .039(2) -.014(2)
C29A .0381(19) .053(2) .058(2) -.003(2) .0178(19) -.006(2)
C30A .063(3) .066(3) .070(3) .010(2) .036(2) .000(2)
C31A .069(3) .112(4) .069(3) .012(3) .039(3) -.009(3)
C32A .054(3) .141(6) .058(3) -.008(3) .026(3) -.007(4)
C33A .077(4) .117(5) .057(3) -.002(4) .016(3) .026(3)
C34A .063(3) .066(3) .078(3) .007(2) .025(3) .005(3)
S1B .0468(5) .0343(5) .0445(5) .0011(5) .0177(4) .0025(5)
N1B .084(3) .125(4) .071(3) .020(3) .053(2) .022(3)
N2B .062(2) .0360(18) .055(2) .0013(16) .0310(17) .0075(15)
N3B .0324(17) .063(2) .081(2) .0048(17) .0144(17) .035(2)
N4B .0423(17) .0334(16) .0422(17) -.0049(14) .0105(15) .0050(14)
O5B .0735(19) .0356(15) .0615(17) .0057(14) .0348(15) .0008(13)
O6B .0411(14) .0568(17) .0513(15) -.0009(13) .0128(12) .0011(13)
O7B .0578(16) .0541(18) .0541(15) -.0188(15) .0190(13) .0000(14)
O8B .102(2) .0446(19) .082(2) -.0106(17) .057(2) -.0044(16)
C11B .055(2) .084(3) .048(3) .001(2) .021(2) .008(2)
C12B .065(3) .069(3) .062(3) .015(2) .027(2) .002(2)
C13B .070(3) .052(3) .056(3) .005(2) .030(2) .005(2)
C14B .051(2) .054(2) .046(2) .004(2) .0184(19) .007(2)
C15B .056(3) .077(3) .068(3) .020(2) .031(2) .029(3)
C16B .071(3) .081(3) .066(3) .016(3) .038(3) .035(3)
C17B .061(3) .046(3) .042(2) -.003(2) .020(2) .0028(18)
C18B .105(4) .035(2) .119(4) -.012(2) .077(4) -.003(3)
C19B .070(3) .035(2) .072(3) -.006(2) .034(2) .003(2)
C20B .051(2) .035(2) .046(2) .0003(18) .017(2) .0069(18)
C21B .046(2) .038(2) .0409(19) .0042(18) .0163(18) .0059(18)
C22B .059(2) .046(2) .048(2) -.006(2) .021(2) -.008(2)
C23B .052(2) .040(2) .046(2) -.0108(18) .0190(19) -.0045(18)
C24B .0451(19) .041(2) .0355(17) -.0016(19) .0105(16) .0044(19)
C25B .059(2) .036(2) .042(2) .0016(19) .018(2) .0000(18)
C26B .047(2) .044(2) .047(2) -.0023(19) .0227(19) .0028(19)
C27B .048(2) .037(2) .055(2) -.0031(18) .018(2) .0038(18)
C28B .043(2) .041(2) .063(2) .0015(18) .0222(19) .011(2)
C29B .0359(18) .046(2) .053(2) .0040(19) .0156(18) .007(2)
C30B .057(3) .057(3) .063(3) -.011(2) .030(2) -.005(2)
C31B .063(3) .092(4) .072(3) -.017(3) .036(3) .005(3)
C32B .056(3) .129(5) .059(3) .001(3) .030(3) .005(3)
C33B .081(4) .123(5) .053(3) .001(4) .024(3) -.025(3)
C34B .070(3) .069(3) .072(3) -.015(3) .030(3) -.015(3)
Cl1 .0445(6) .0603(8) .1507(12) .0005(6) .0415(7) -.0034(8)
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
S1A O6A . 1.423(3) ?
S1A O5A . 1.424(3) ?
S1A N4A . 1.660(3) yes
S1A C24A . 1.763(3) yes
N1A C11A . 1.475(4) yes
N1A H1A . .8900 ?
N1A H1B . .8900 ?
N1A H1C . .8900 ?
N2A C17A . 1.368(5) yes
N2A C21A . 1.416(4) ?
N2A C18A . 1.490(4) ?
N3A C26A . 1.314(5) yes
N3A C28A . 1.452(5) yes
N3A H3A . .8600 ?
N4A C26A . 1.402(4) yes
N4A C27A . 1.457(4) yes
O7A C26A . 1.230(4) yes
O8A C17A . 1.221(4) yes
C11A C12A . 1.368(5) ?
C11A C16A . 1.369(5) ?
C12A C13A . 1.392(5) ?
C12A H12A . .9300 ?
C13A C14A . 1.390(5) ?
C13A H13A . .9300 ?
C14A C15A . 1.377(5) ?
C14A C17A . 1.503(5) yes
C15A C16A . 1.376(5) ?
C15A H15A . .9300 ?
C16A H16A . .9300 ?
C18A C19A . 1.530(5) ?
C18A H18A . .9700 ?
C18A H18B . .9700 ?
C19A C20A . 1.509(5) ?
C19A H19A . .9700 ?
C19A H19B . .9700 ?
C20A C21A . 1.376(5) ?
C20A C25A . 1.381(5) ?
C21A C22A . 1.385(5) ?
C22A C23A . 1.380(5) ?
C22A H22A . .9300 ?
C23A C24A . 1.380(5) ?
C23A H23A . .9300 ?
C24A C25A . 1.396(5) ?
C25A H25A . .9300 ?
C27A C28A . 1.539(5) ?
C27A H27A . .9700 ?
C27A H27B . .9700 ?
C28A C29A . 1.515(5) ?
C28A H28A . .9800 ?
C29A C34A . 1.365(6) ?
C29A C30A . 1.370(6) ?
C30A C31A . 1.375(6) ?
C30A H30A . .9300 ?
C31A C32A . 1.367(7) ?
C31A H31A . .9300 ?
C32A C33A . 1.348(7) ?
C32A H32A . .9300 ?
C33A C34A . 1.392(7) ?
C33A H33A . .9300 ?
C34A H34A . .9300 ?
S1B O6B . 1.426(3) ?
S1B O5B . 1.430(3) ?
S1B N4B . 1.670(3) yes
S1B C24B . 1.748(3) yes
N1B C11B . 1.388(5) yes
N1B H1D . .8600 ?
N1B H1E . .8600 ?
N2B C17B . 1.382(5) yes
N2B C21B . 1.405(4) ?
N2B C18B . 1.475(5) ?
N3B C26B . 1.318(5) yes
N3B C28B . 1.452(4) yes
N3B H3B . .8600 ?
N4B C26B . 1.402(4) yes
N4B C27B . 1.454(4) yes
O7B C26B . 1.229(4) yes
O8B C17B . 1.222(4) yes
C11B C12B . 1.366(6) ?
C11B C16B . 1.394(6) ?
C12B C13B . 1.392(6) ?
C12B H12B . .9300 ?
C13B C14B . 1.391(5) ?
C13B H13B . .9300 ?
C14B C15B . 1.387(5) ?
C14B C17B . 1.485(5) yes
C15B C16B . 1.376(5) ?
C15B H15B . .9300 ?
C16B H16B . .9300 ?
C18B C19B . 1.540(6) ?
C18B H18C . .9700 ?
C18B H18D . .9700 ?
C19B C20B . 1.499(5) ?
C19B H19C . .9700 ?
C19B H19D . .9700 ?
C20B C25B . 1.371(5) ?
C20B C21B . 1.396(5) ?
C21B C22B . 1.391(5) ?
C22B C23B . 1.391(5) ?
C22B H22B . .9300 ?
C23B C24B . 1.379(5) ?
C23B H23B . .9300 ?
C24B C25B . 1.391(5) ?
C25B H25B . .9300 ?
C27B C28B . 1.541(5) ?
C27B H27C . .9700 ?
C27B H27D . .9700 ?
C28B C29B . 1.513(5) ?
C28B H28B . .9800 ?
C29B C34B . 1.364(6) ?
C29B C30B . 1.386(6) ?
C30B C31B . 1.376(5) ?
C30B H30B . .9300 ?
C31B C32B . 1.365(7) ?
C31B H31B . .9300 ?
C32B C33B . 1.353(7) ?
C32B H32B . .9300 ?
C33B C34B . 1.392(6) ?
C33B H33B . .9300 ?
C34B H34B . .9300 ?