#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011484.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_2011484
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1369
_journal_page_last  1371
_publ_section_title
;
25,27-(6-Tosyl-3,9-dioxa-6-azaundecane-1,11-dioxy)-26,28-(3,6,9-
trioxaundecane-1,11-dioxy)calix[4]arene
;
loop_
_publ_author_name
  'Kim, Jong Seung'
  'Lee, Won Ku'
  'Rim, Jeong Ah'
  'Jensen, William P.'
  'Lee, Jin-Ho'
  'Kim, Moon-Jib'
  'Kim, Jin-Gyu'
  'Suh, Il-Hwan'
_chemical_formula_sum  'C51 H59 N O11 S'
_chemical_formula_weight  894.05
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  23.547(2)
_cell_length_b  10.922(3)
_cell_length_c  19.4876(18)
_cell_angle_alpha  90.00
_cell_angle_beta  113.340(7)
_cell_angle_gamma  90.00
_cell_volume  4601.6(14)
_cell_formula_units_Z  4
_cell_measurement_temperature  289(2)
_exptl_crystal_density_diffrn  1.291
_diffrn_ambient_temperature  289(2)
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
  S  .06312(7) 1.01239(14)  .28128(8)  .0631(4) Uani d . 1 . . S
  N  .1047(2)  .8889(4)  .2911(2)  .0618(13) Uani d . 1 . . N
  O1  .39555(18)  .5743(3)  .2113(2)  .0648(10) Uani d . 1 . . O
  O2  .48751(18)  .5042(4)  .1425(2)  .0755(11) Uani d . 1 . . O
  O3  .46299(17)  .2476(4)  .0829(2)  .0646(10) Uani d . 1 . . O
  O4  .34067(19)  .1042(4)  .0492(2)  .0877(13) Uani d . 1 . . O
  O5  .2661(2)  .3100(4)  .1235(2)  .0834(13) Uani d . 1 . . O
  O6  .24194(16)  .5956(3)  .09681(18)  .0559(10) Uani d . 1 . . O
  O7  .1247(2)  .7687(4)  .1230(2)  .0909(14) Uani d . 1 . . O
  O8  .17782(19)  .6421(4)  .3443(2)  .0727(11) Uani d . 1 . . O
  O9  .26539(15)  .4886(3)  .30399(18)  .0538(9) Uani d . 1 . . O
  O10  .10127(18) 1.1159(3)  .2836(2)  .0773(12) Uani d . 1 . . O
  O11  .03513(18) 1.0051(4)  .3343(2)  .0820(12) Uani d . 1 . . O
  C1  .3124(2)  .4086(5)  .3081(3)  .0455(13) Uani d . 1 . . C
  C2  .2992(3)  .2865(5)  .2844(3)  .0528(14) Uani d . 1 . . C
  C3  .3490(3)  .2108(5)  .2945(3)  .0672(17) Uani d . 1 . . C
  H3  .3417  .1289  .2807  .081 Uiso calc R 1 . . H
  C4  .4087(3)  .2526(5)  .3242(3)  .0639(16) Uani d . 1 . . C
  H4  .4414  .1990  .3318  .077 Uiso calc R 1 . . H
  C5  .4201(3)  .3744(6)  .3426(3)  .0593(15) Uani d . 1 . . C
  H5  .4605  .4033  .3612  .071 Uiso calc R 1 . . H
  C6  .3719(3)  .4551(5)  .3339(3)  .0500(14) Uani d . 1 . . C
  C7  .3848(2)  .5888(5)  .3541(3)  .0557(15) Uani d . 1 . . C
  H7A  .4293  .6005  .3755  .067 Uiso calc R 1 . . H
  H7B  .3700  .6075  .3929  .067 Uiso calc R 1 . . H
  C8  .3568(2)  .6808(5)  .2917(3)  .0479(13) Uani d . 1 . . C
  C9  .3243(2)  .7793(5)  .3017(3)  .0610(16) Uani d . 1 . . C
  H9  .3179  .7854  .3457  .073 Uiso calc R 1 . . H
  C10  .3012(3)  .8688(5)  .2482(4)  .0765(19) Uani d . 1 . . C
  H10  .2807  .9363  .2565  .092 Uiso calc R 1 . . H
  C11  .3090(3)  .8565(5)  .1820(4)  .0728(18) Uani d . 1 . . C
  H11  .2935  .9169  .1458  .087 Uiso calc R 1 . . H
  C12  .3391(3)  .7571(5)  .1678(3)  .0606(16) Uani d . 1 . . C
  C13  .3646(2)  .6734(5)  .2255(3)  .0513(14) Uani d . 1 . . C
  C14  .4586(4)  .5933(7)  .2343(4)  .1101(19) Uani d . 1 . . C
  H14A  .4774  .6024  .2882  .132 Uiso calc R 1 . . H
  H14B  .4659  .6679  .2121  .132 Uiso calc R 1 . . H
  C15  .4880(4)  .4848(7)  .2109(4)  .1101(19) Uani d . 1 . . C
  H15A  .5303  .4741  .2467  .132 Uiso calc R 1 . . H
  H15B  .4652  .4106  .2105  .132 Uiso calc R 1 . . H
  C16  .5258(3)  .4257(6)  .1227(4)  .0790(19) Uani d . 1 . . C
  H16A  .5498  .3756  .1655  .095 Uiso calc R 1 . . H
  H16B  .5546  .4745  .1097  .095 Uiso calc R 1 . . H
  C17  .4902(3)  .3445(6)  .0586(4)  .0774(19) Uani d . 1 . . C
  H17A  .4582  .3915  .0204  .093 Uiso calc R 1 . . H
  H17B  .5176  .3114  .0369  .093 Uiso calc R 1 . . H
  C18  .4307(3)  .1649(6)  .0246(3)  .0763(18) Uani d . 1 . . C
  H18A  .4595  .1248  .0076  .092 Uiso calc R 1 . . H
  H18B  .4008  .2092  -.0173  .092 Uiso calc R 1 . . H
  C19  .3983(3)  .0714(6)  .0517(4)  .085(2) Uani d . 1 . . C
  H19A  .3936  -.0022  .0221  .103 Uiso calc R 1 . . H
  H19B  .4247  .0511  .1029  .103 Uiso calc R 1 . . H
  C20  .3421(3)  .1963(6)  .0984(5)  .093(2) Uani d . 1 . . C
  H20A  .3551  .2732  .0843  .112 Uiso calc R 1 . . H
  H20B  .3701  .1758  .1490  .112 Uiso calc R 1 . . H
  C21  .2740(3)  .2048(6)  .0923(4)  .102(2) Uani d . 1 . . C
  H21A  .2457  .2022  .0401  .123 Uiso calc R 1 . . H
  H21B  .2651  .1356  .1176  .123 Uiso calc R 1 . . H
  C22  .2051(3)  .3291(5)  .1174(3)  .0589(15) Uani d . 1 . . C
  C23  .1906(2)  .3022(5)  .1779(3)  .0499(14) Uani d . 1 . . C
  C24  .2345(2)  .2380(5)  .2476(3)  .0618(15) Uani d . 1 . . C
  H24A  .2161  .2398  .2842  .074 Uiso calc R 1 . . H
  H24B  .2371  .1529  .2350  .074 Uiso calc R 1 . . H
  C25  .1310(3)  .3300(5)  .1703(3)  .0615(15) Uani d . 1 . . C
  H25  .1193  .3142  .2098  .074 Uiso calc R 1 . . H
  C26  .0893(3)  .3801(6)  .1063(4)  .0763(18) Uani d . 1 . . C
  H26  .0495  .3980  .1025  .092 Uiso calc R 1 . . H
  C27  .1054(3)  .4044(5)  .0473(4)  .0734(18) Uani d . 1 . . C
  H27  .0760  .4373  .0036  .088 Uiso calc R 1 . . H
  C28  .1646(3)  .3809(5)  .0515(3)  .0594(15) Uani d . 1 . . C
  C29  .1802(3)  .4094(6)  -.0151(3)  .084(2) Uani d . 1 . . C
  H29A  .1803  .3320  -.0395  .101 Uiso calc R 1 . . H
  H29B  .1461  .4568  -.0497  .101 Uiso calc R 1 . . H
  C30  .2382(3)  .4748(5)  -.0072(3)  .0554(14) Uani d . 1 . . C
  C31  .2661(3)  .4443(5)  -.0557(3)  .0737(18) Uani d . 1 . . C
  H31  .2496  .3809  -.0897  .088 Uiso calc R 1 . . H
  C32  .3173(3)  .5052(7)  -.0547(4)  .084(2) Uani d . 1 . . C
  H32  .3350  .4835  -.0880  .101 Uiso calc R 1 . . H
  C33  .3422(3)  .5979(6)  -.0047(3)  .0752(19) Uani d . 1 . . C
  H33  .3774  .6380  -.0037  .090 Uiso calc R 1 . . H
  C34  .3160(3)  .6333(5)  .0444(3)  .0586(15) Uani d . 1 . . C
  C35  .3448(3)  .7435(6)  .0940(3)  .083(2) Uani d . 1 . . C
  H35A  .3886  .7436  .1039  .100 Uiso calc R 1 . . H
  H35B  .3272  .8165  .0649  .100 Uiso calc R 1 . . H
  C36  .2646(2)  .5691(5)  .0431(3)  .0489(13) Uani d . 1 . . C
  C37  .1909(3)  .6767(5)  .0756(3)  .0621(16) Uani d . 1 . . C
  H37A  .1573  .6473  .0310  .075 Uiso calc R 1 . . H
  H37B  .2028  .7577  .0657  .075 Uiso calc R 1 . . H
  C38  .1715(3)  .6804(5)  .1407(3)  .0602(15) Uani d . 1 . . C
  H38A  .1561  .6010  .1477  .072 Uiso calc R 1 . . H
  H38B  .2062  .7025  .1863  .072 Uiso calc R 1 . . H
  C39  .0975(3)  .7772(7)  .1763(4)  .090(2) Uani d . 1 . . C
  H39A  .0977  .6972  .1980  .108 Uiso calc R 1 . . H
  H39B  .0549  .8039  .1517  .108 Uiso calc R 1 . . H
  C40  .1336(3)  .8685(5)  .2384(3)  .0686(17) Uani d . 1 . . C
  H40A  .1753  .8378  .2653  .082 Uiso calc R 1 . . H
  H40B  .1367  .9460  .2158  .082 Uiso calc R 1 . . H
  C41  .0963(3)  .7844(5)  .3328(3)  .0729(18) Uani d . 1 . . C
  H41A  .0713  .7232  .2978  .087 Uiso calc R 1 . . H
  H41B  .0738  .8109  .3626  .087 Uiso calc R 1 . . H
  C42  .1561(3)  .7274(6)  .3832(3)  .0767(18) Uani d . 1 . . C
  H42A  .1869  .7910  .4044  .092 Uiso calc R 1 . . H
  H42B  .1503  .6861  .4241  .092 Uiso calc R 1 . . H
  C43  .2265(3)  .5706(6)  .3920(3)  .0746(18) Uani d . 1 . . C
  H43A  .2177  .5455  .4345  .090 Uiso calc R 1 . . H
  H43B  .2641  .6192  .4106  .090 Uiso calc R 1 . . H
  C44  .2364(3)  .4613(5)  .3542(3)  .0663(17) Uani d . 1 . . C
  H44A  .2620  .4036  .3915  .080 Uiso calc R 1 . . H
  H44B  .1969  .4224  .3265  .080 Uiso calc R 1 . . H
  C45  .0055(2) 1.0045(5)  .1908(3)  .0551(14) Uani d . 1 . . C
  C46  .0086(3) 1.0763(5)  .1344(4)  .0626(16) Uani d . 1 . . C
  H46  .0401 1.1338  .1454  .075 Uiso calc R 1 . . H
  C47  -.0339(3) 1.0645(5)  .0620(4)  .0671(16) Uani d . 1 . . C
  H47  -.0317 1.1157  .0250  .080 Uiso calc R 1 . . H
  C48  -.0799(3)  .9768(6)  .0439(4)  .0685(17) Uani d . 1 . . C
  C49  -.0833(3)  .9061(6)  .1011(4)  .0803(19) Uani d . 1 . . C
  H49  -.1148  .8486  .0902  .096 Uiso calc R 1 . . H
  C50  -.0411(3)  .9188(6)  .1737(4)  .0741(18) Uani d . 1 . . C
  H50  -.0440  .8697  .2112  .089 Uiso calc R 1 . . H
  C51  -.1257(3)  .9606(6)  -.0359(4)  .097(2) Uani d . 1 . . C
  H51A  -.1177 1.0206  -.0671  .145 Uiso calc R 1 . . H
  H51B  -.1669  .9710  -.0384  .145 Uiso calc R 1 . . H
  H51C  -.1214  .8800  -.0529  .145 Uiso calc R 1 . . H
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
  S  .0679(10)  .0574(10)  .0705(10)  .0049(9)  .0342(9)  -.0041(8)
  N  .076(3)  .053(3)  .074(3)  .011(3)  .047(3)  .015(3)
  O1  .083(3)  .055(2)  .069(3)  .000(2)  .042(2)  .002(2)
  O2  .093(3)  .060(3)  .082(3)  .020(2)  .043(2)  -.005(2)
  O3  .073(3)  .066(3)  .063(2)  -.008(2)  .037(2)  -.008(2)
  O4  .070(3)  .089(3)  .104(3)  -.003(3)  .034(3)  -.019(3)
  O5  .104(4)  .082(3)  .067(3)  -.002(3)  .037(3)  -.016(2)
  O6  .072(3)  .053(2)  .052(2)  .007(2)  .035(2)  .0016(18)
  O7  .117(4)  .096(3)  .081(3)  .051(3)  .062(3)  .022(3)
  O8  .091(3)  .070(3)  .059(2)  .023(2)  .032(2)  .000(2)
  O9  .060(2)  .047(2)  .061(2)  .013(2)  .0309(19)  .0133(19)
  O10  .086(3)  .056(3)  .083(3)  -.016(2)  .026(2)  -.005(2)
  O11  .096(3)  .088(3)  .082(3)  .017(3)  .057(3)  -.002(3)
  C1  .055(4)  .043(3)  .039(3)  .006(3)  .019(3)  .011(3)
  C2  .059(4)  .040(3)  .056(3)  .000(3)  .020(3)  .003(3)
  C3  .090(5)  .037(4)  .076(4)  .009(4)  .034(4)  .007(3)
  C4  .076(5)  .045(4)  .077(4)  .025(4)  .037(4)  .015(3)
  C5  .057(4)  .070(5)  .056(4)  .010(3)  .029(3)  .013(3)
  C6  .062(4)  .044(3)  .044(3)  .003(3)  .021(3)  .003(3)
  C7  .057(3)  .062(4)  .047(3)  -.009(3)  .020(3)  -.005(3)
  C8  .055(3)  .039(3)  .052(3)  -.008(3)  .023(3)  -.003(3)
  C9  .070(4)  .043(4)  .076(4)  -.009(3)  .037(3)  -.018(3)
  C10  .083(5)  .038(4)  .109(6)  -.004(3)  .038(4)  -.010(4)
  C11  .084(5)  .038(4)  .084(5)  -.017(3)  .019(4)  .009(3)
  C12  .078(4)  .037(3)  .065(4)  -.018(3)  .027(3)  .005(3)
  C13  .064(4)  .033(3)  .066(4)  -.006(3)  .035(3)  -.009(3)
  C14  .143(5)  .091(4)  .135(5)  .027(4)  .097(4)  .009(4)
  C15  .143(5)  .091(4)  .135(5)  .027(4)  .097(4)  .009(4)
  C16  .081(4)  .059(4)  .123(6)  -.005(4)  .067(4)  -.019(4)
  C17  .102(5)  .065(4)  .094(5)  .013(4)  .069(4)  .007(4)
  C18  .084(5)  .083(5)  .069(4)  -.007(4)  .037(4)  -.020(4)
  C19  .090(5)  .071(5)  .104(5)  -.013(4)  .047(4)  -.035(4)
  C20  .071(5)  .062(5)  .163(7)  -.016(4)  .064(5)  -.015(5)
  C21  .097(6)  .054(5)  .128(7)  -.007(4)  .016(5)  .005(5)
  C22  .043(3)  .065(4)  .074(4)  -.008(3)  .029(3)  -.015(3)
  C23  .052(4)  .043(3)  .058(4)  -.011(3)  .025(3)  -.002(3)
  C24  .073(4)  .042(3)  .069(4)  -.005(3)  .028(3)  -.004(3)
  C25  .068(4)  .053(4)  .068(4)  -.012(3)  .032(4)  -.001(3)
  C26  .068(4)  .074(5)  .092(5)  .000(4)  .036(4)  .008(4)
  C27  .066(4)  .065(4)  .074(4)  -.004(4)  .011(4)  .005(4)
  C28  .064(4)  .057(4)  .051(4)  -.022(3)  .015(3)  -.006(3)
  C29  .096(5)  .095(5)  .063(4)  -.031(4)  .033(4)  -.011(4)
  C30  .078(4)  .051(4)  .041(3)  -.005(3)  .026(3)  .000(3)
  C31  .116(6)  .059(4)  .061(4)  .004(4)  .050(4)  .000(3)
  C32  .112(6)  .098(5)  .067(4)  .013(5)  .060(4)  .001(4)
  C33  .079(4)  .102(6)  .057(4)  -.002(4)  .040(4)  .021(4)
  C34  .076(4)  .056(4)  .046(3)  .003(3)  .028(3)  .017(3)
  C35  .106(5)  .078(5)  .065(4)  -.025(4)  .033(4)  .014(4)
  C36  .057(3)  .052(3)  .042(3)  .004(3)  .025(3)  .009(3)
  C37  .079(4)  .058(4)  .062(4)  .001(3)  .042(3)  .000(3)
  C38  .078(4)  .054(4)  .061(4)  .010(3)  .041(3)  .004(3)
  C39  .087(5)  .105(6)  .090(5)  .017(4)  .049(4)  -.019(5)
  C40  .078(4)  .064(4)  .085(4)  .018(3)  .055(4)  .016(4)
  C41  .092(5)  .061(4)  .083(4)  .007(4)  .052(4)  .009(4)
  C42  .107(5)  .067(4)  .067(4)  .020(4)  .046(4)  .001(4)
  C43  .082(5)  .078(5)  .068(4)  .014(4)  .035(4)  .007(4)
  C44  .086(4)  .048(4)  .080(4)  .016(3)  .048(4)  .014(3)
  C45  .056(4)  .048(3)  .068(4)  .006(3)  .031(3)  -.001(3)
  C46  .057(4)  .052(4)  .078(4)  -.007(3)  .027(4)  -.005(4)
  C47  .077(4)  .052(4)  .073(4)  -.010(4)  .031(4)  -.004(3)
  C48  .058(4)  .054(4)  .093(5)  -.004(3)  .030(4)  -.011(4)
  C49  .064(4)  .065(4)  .116(6)  -.022(4)  .039(5)  -.008(4)
  C50  .069(4)  .068(4)  .088(5)  -.004(4)  .034(4)  .007(4)
  C51  .091(5)  .086(5)  .089(5)  -.018(4)  .009(4)  -.010(4)
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
  S O11 . 1.432(4) Y
  S O10 . 1.434(4) Y
  S N . 1.632(4) Y
  S C45 . 1.751(6) Y
  N C40 . 1.459(6) Y
  N C41 . 1.459(6) Y
  O1 C14 . 1.386(8) ?
  O1 C13 . 1.392(6) ?
  O2 C15 . 1.346(7) ?
  O2 C16 . 1.404(6) ?
  O3 C17 . 1.412(6) ?
  O3 C18 . 1.414(6) ?
  O4 C20 . 1.381(7) ?
  O4 C19 . 1.387(6) ?
  O5 C21 . 1.347(7) ?
  O5 C22 . 1.408(6) ?
  O6 C36 . 1.381(5) ?
  O6 C37 . 1.416(6) ?
  O7 C38 . 1.401(6) ?
  O7 C39 . 1.421(6) ?
  O8 C43 . 1.395(6) ?
  O8 C42 . 1.418(6) ?
  O9 C1 . 1.387(5) ?
  O9 C44 . 1.428(5) ?
  C1 C6 . 1.386(7) ?
  C1 C2 . 1.404(7) ?
  C2 C3 . 1.383(7) ?
  C2 C24 . 1.500(7) ?
  C3 C4 . 1.371(7) ?
  C4 C5 . 1.376(7) ?
  C5 C6 . 1.392(7) ?
  C6 C7 . 1.512(7) ?
  C7 C8 . 1.512(7) ?
  C8 C13 . 1.377(6) ?
  C8 C9 . 1.377(7) ?
  C9 C10 . 1.374(8) ?
  C10 C11 . 1.379(8) ?
  C11 C12 . 1.383(8) ?
  C12 C13 . 1.387(7) ?
  C12 C35 . 1.505(7) ?
  C14 C15 . 1.530(8) ?
  C16 C17 . 1.491(8) ?
  C18 C19 . 1.490(8) ?
  C20 C21 . 1.562(8) ?
  C22 C28 . 1.382(7) ?
  C22 C23 . 1.382(7) ?
  C23 C25 . 1.385(7) ?
  C23 C24 . 1.515(7) ?
  C25 C26 . 1.360(8) ?
  C26 C27 . 1.372(8) ?
  C27 C28 . 1.387(7) ?
  C28 C29 . 1.517(7) ?
  C29 C30 . 1.493(7) ?
  C30 C36 . 1.387(7) ?
  C30 C31 . 1.389(7) ?
  C31 C32 . 1.372(8) ?
  C32 C33 . 1.366(8) ?
  C33 C34 . 1.384(7) ?
  C34 C36 . 1.391(7) ?
  C34 C35 . 1.524(8) ?
  C37 C38 . 1.510(6) ?
  C39 C40 . 1.539(8) ?
  C41 C42 . 1.497(8) ?
  C43 C44 . 1.470(7) ?
  C45 C46 . 1.375(7) ?
  C45 C50 . 1.378(7) ?
  C46 C47 . 1.374(7) ?
  C47 C48 . 1.383(7) ?
  C48 C49 . 1.384(8) ?
  C48 C51 . 1.511(8) ?
  C49 C50 . 1.377(8) ?