#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011725.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_2011725
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  70
_journal_page_last  71
_publ_section_title
;
A 1:1:1 chloroform/tetrahydrofuran solvate of
p-tert-butyltetrahomodioxacalix[4]arene
;
loop_
_publ_author_name
  "Thu\'ery, Pierre"
  'Nierlich, Martine'
  'Vicens, Jacques'
  'Masci, Bernardo'
_chemical_formula_moiety  'C46 H60 O6 ,CHCl3 , C4 H8 O'
_chemical_formula_sum  'C51 H69 Cl3 O7'
_chemical_formula_weight  900.41
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z+1/2'
  'x+1/2, -y+1/2, -z'
_cell_length_a  9.2248(5)
_cell_length_b  17.6451(15)
_cell_length_c  30.282(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  4929.1(7)
_cell_formula_units_Z  4
_cell_measurement_temperature  100(2)
_exptl_crystal_density_diffrn  1.213
_diffrn_ambient_temperature  100(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
  O1  .8511(3)  .41297(18)  .05789(11)  .0224(8) Uani d . 1 . . O
  H1  .8944  .4241  .0344  .027 Uiso d R 1 . . H
  O2  .9551(3)  .5157(2)  -.00001(11)  .0258(8) Uani d . 1 . . O
  O3  .7592(4)  .4037(2)  -.03249(12)  .0350(9) Uani d . 1 . . O
  H3  .7070  .3578  -.0342  .042 Uiso d R 1 . . H
  O4  .5418(3)  .30084(19)  -.03874(11)  .0233(8) Uani d . 1 . . O
  H4  .4826  .2992  -.0093  .028 Uiso d R 1 . . H
  O5  .3058(3)  .30112(19)  .01185(11)  .0242(8) Uani d . 1 . . O
  O6  .5522(3)  .38272(19)  .04573(10)  .0213(7) Uani d . 1 . . O
  H6  .6490  .3939  .0506  .026 Uiso d R 1 . . H
  C1  .8370(4)  .4743(3)  .08699(16)  .0195(10) Uani d . 1 . . C
  C2  .7533(4)  .4645(3)  .12435(15)  .0179(10) Uani d . 1 . . C
  C3  .7346(5)  .5263(3)  .15212(16)  .0217(10) Uani d . 1 . . C
  H3A  .6772  .5202  .1771  .026 Uiso calc R 1 . . H
  C4  .7976(5)  .5974(3)  .14454(16)  .0228(11) Uani d . 1 . . C
  C5  .8830(5)  .6040(3)  .10650(16)  .0214(10) Uani d . 1 . . C
  H5  .9257  .6505  .1001  .026 Uiso calc R 1 . . H
  C6  .9060(4)  .5433(3)  .07784(16)  .0197(10) Uani d . 1 . . C
  C7  .7738(6)  .6632(3)  .17627(19)  .0316(12) Uani d . 1 . . C
  C8  .8539(10)  .6492(4)  .2188(3)  .067(2) Uani d . 1 . . C
  H8A  .8330  .5990  .2292  .100 Uiso calc R 1 . . H
  H8B  .8236  .6856  .2405  .100 Uiso calc R 1 . . H
  H8C  .9562  .6542  .2138  .100 Uiso calc R 1 . . H
  C9  .6100(7)  .6699(4)  .1870(3)  .058(2) Uani d . 1 . . C
  H9A  .5570  .6793  .1602  .086 Uiso calc R 1 . . H
  H9B  .5948  .7110  .2072  .086 Uiso calc R 1 . . H
  H9C  .5767  .6235  .2000  .086 Uiso calc R 1 . . H
  C10  .8140(9)  .7389(3)  .1562(2)  .0534(19) Uani d . 1 . . C
  H10A  .9170  .7411  .1518  .080 Uiso calc R 1 . . H
  H10B  .7847  .7790  .1757  .080 Uiso calc R 1 . . H
  H10C  .7659  .7447  .1283  .080 Uiso calc R 1 . . H
  C11 1.0082(5)  .5516(3)  .03893(15)  .0241(11) Uani d . 1 . . C
  H11A 1.0231  .6050  .0330  .029 Uiso calc R 1 . . H
  H11B 1.1013  .5297  .0466  .029 Uiso calc R 1 . . H
  C12  .8357(6)  .5522(3)  -.01916(18)  .0325(12) Uani d . 1 . . C
  H12A  .8543  .6062  -.0208  .039 Uiso calc R 1 . . H
  H12B  .7508  .5445  -.0008  .039 Uiso calc R 1 . . H
  C13  .8066(5)  .5223(3)  -.06456(19)  .0331(13) Uani d . 1 . . C
  C14  .7659(5)  .4457(3)  -.06974(18)  .0298(12) Uani d . 1 . . C
  C15  .7326(4)  .4179(3)  -.11206(17)  .0224(10) Uani d . 1 . . C
  C16  .7407(5)  .4668(3)  -.14761(17)  .0213(10) Uani d . 1 . . C
  H16  .7120  .4492  -.1752  .026 Uiso calc R 1 . . H
  C17  .7899(5)  .5413(3)  -.14414(18)  .0270(11) Uani d . 1 . . C
  C18  .8173(6)  .5681(3)  -.10158(18)  .0341(13) Uani d . 1 . . C
  H18  .8437  .6186  -.0979  .041 Uiso calc R 1 . . H
  C19  .7949(5)  .5958(3)  -.18339(17)  .0248(11) Uani d . 1 . . C
  C20  .6714(6)  .6530(4)  -.1800(2)  .0394(14) Uani d . 1 . . C
  H20A  .6761  .6875  -.2045  .059 Uiso calc R 1 . . H
  H20B  .6800  .6808  -.1529  .059 Uiso calc R 1 . . H
  H20C  .5802  .6267  -.1805  .059 Uiso calc R 1 . . H
  C21  .7839(6)  .5554(3)  -.22760(18)  .0362(13) Uani d . 1 . . C
  H21A  .8601  .5186  -.2299  .054 Uiso calc R 1 . . H
  H21B  .7930  .5917  -.2510  .054 Uiso calc R 1 . . H
  H21C  .6917  .5305  -.2297  .054 Uiso calc R 1 . . H
  C22  .9406(6)  .6384(4)  -.1838(2)  .0409(15) Uani d . 1 . . C
  H22A 1.0187  .6026  -.1816  .061 Uiso calc R 1 . . H
  H22B  .9444  .6727  -.1592  .061 Uiso calc R 1 . . H
  H22C  .9495  .6664  -.2109  .061 Uiso calc R 1 . . H
  C23  .6772(5)  .3363(3)  -.11966(17)  .0219(11) Uani d . 1 . . C
  H23A  .7044  .3198  -.1491  .026 Uiso calc R 1 . . H
  H23B  .7229  .3025  -.0986  .026 Uiso calc R 1 . . H
  C24  .5149(4)  .3311(3)  -.11476(17)  .0193(10) Uani d . 1 . . C
  C25  .4507(5)  .3134(3)  -.07492(16)  .0192(10) Uani d . 1 . . C
  C26  .3010(5)  .3069(3)  -.06974(16)  .0217(11) Uani d . 1 . . C
  C27  .2140(5)  .3194(3)  -.10703(16)  .0212(11) Uani d . 1 . . C
  H27  .1138  .3171  -.1039  .025 Uiso calc R 1 . . H
  C28  .2714(5)  .3352(3)  -.14866(16)  .0189(10) Uani d . 1 . . C
  C29  .4241(5)  .3412(3)  -.15117(16)  .0183(10) Uani d . 1 . . C
  H29  .4660  .3524  -.1783  .022 Uiso calc R 1 . . H
  C30  .1784(5)  .3469(3)  -.18981(16)  .0208(10) Uani d . 1 . . C
  C31  .1912(7)  .4284(3)  -.2056(2)  .0431(15) Uani d . 1 . . C
  H31A  .1353  .4349  -.2320  .065 Uiso calc R 1 . . H
  H31B  .2910  .4399  -.2115  .065 Uiso calc R 1 . . H
  H31C  .1552  .4619  -.1831  .065 Uiso calc R 1 . . H
  C32  .0196(5)  .3289(4)  -.1811(2)  .0383(14) Uani d . 1 . . C
  H32A  -.0132  .3570  -.1559  .057 Uiso calc R 1 . . H
  H32B  .0090  .2756  -.1756  .057 Uiso calc R 1 . . H
  H32C  -.0371  .3428  -.2065  .057 Uiso calc R 1 . . H
  C33  .2310(6)  .2940(4)  -.22643(18)  .0367(13) Uani d . 1 . . C
  H33A  .1795  .3049  -.2532  .055 Uiso calc R 1 . . H
  H33B  .2135  .2424  -.2180  .055 Uiso calc R 1 . . H
  H33C  .3329  .3014  -.2311  .055 Uiso calc R 1 . . H
  C34  .2330(5)  .2775(3)  -.02779(16)  .0261(11) Uani d . 1 . . C
  H34A  .1331  .2945  -.0265  .031 Uiso calc R 1 . . H
  H34B  .2320  .2225  -.0288  .031 Uiso calc R 1 . . H
  C35  .2599(5)  .3735(3)  .02840(16)  .0231(11) Uani d . 1 . . C
  H35A  .1549  .3769  .0280  .028 Uiso calc R 1 . . H
  H35B  .2987  .4139  .0101  .028 Uiso calc R 1 . . H
  C36  .3156(4)  .3808(3)  .07508(16)  .0205(10) Uani d . 1 . . C
  C37  .4671(5)  .3848(3)  .08268(16)  .0200(10) Uani d . 1 . . C
  C38  .5191(4)  .3881(3)  .12493(16)  .0182(10) Uani d . 1 . . C
  C39  .4223(5)  .3924(3)  .16034(17)  .0208(10) Uani d . 1 . . C
  H39  .4592  .3965  .1888  .025 Uiso calc R 1 . . H
  C40  .2698(5)  .3907(3)  .15439(15)  .0195(10) Uani d . 1 . . C
  C41  .2207(5)  .3855(3)  .11068(16)  .0225(10) Uani d . 1 . . C
  H41  .1214  .3853  .1053  .027 Uiso calc R 1 . . H
  C42  .1647(5)  .4005(3)  .19308(16)  .0228(11) Uani d . 1 . . C
  C43  .1035(5)  .4799(3)  .1916(2)  .0311(13) Uani d . 1 . . C
  H43A  .0283  .4848  .2133  .047 Uiso calc R 1 . . H
  H43B  .0643  .4896  .1628  .047 Uiso calc R 1 . . H
  H43C  .1792  .5157  .1978  .047 Uiso calc R 1 . . H
  C44  .2381(5)  .3865(3)  .23702(15)  .0253(11) Uani d . 1 . . C
  H44A  .2814  .3370  .2370  .038 Uiso calc R 1 . . H
  H44B  .1676  .3895  .2603  .038 Uiso calc R 1 . . H
  H44C  .3118  .4240  .2417  .038 Uiso calc R 1 . . H
  C45  .0403(5)  .3421(3)  .18882(19)  .0322(12) Uani d . 1 . . C
  H45A  .0796  .2917  .1900  .048 Uiso calc R 1 . . H
  H45B  -.0087  .3493  .1612  .048 Uiso calc R 1 . . H
  H45C  -.0271  .3490  .2126  .048 Uiso calc R 1 . . H
  C46  .6821(5)  .3889(3)  .13465(17)  .0212(10) Uani d . 1 . . C
  H46A  .6972  .3771  .1656  .025 Uiso calc R 1 . . H
  H46B  .7287  .3496  .1173  .025 Uiso calc R 1 . . H
  C47  .4073(9)  .6656(5)  .0445(3)  .073(2) Uani d . 1 . . C
  H47  .3665  .6632  .0147  .087 Uiso calc R 1 . . H
  Cl1  .2803(3)  .70978(15)  .07854(10)  .1005(9) Uani d . 1 . . Cl
  Cl2  .5685(3)  .71738(15)  .04176(9)  .0934(8) Uani d . 1 . . Cl
  Cl3  .4431(3)  .57232(12)  .06175(9)  .0862(7) Uani d . 1 . . Cl
  O7  .3201(5)  .6469(3)  -.05420(16)  .0573(13) Uani d . 1 . . O
  C48  .1989(8)  .6047(4)  -.0688(3)  .067(2) Uani d U 1 . . C
  H48A  .1481  .6328  -.0916  .080 Uiso calc R 1 . . H
  H48B  .1326  .5969  -.0443  .080 Uiso calc R 1 . . H
  C49  .2451(12)  .5324(7)  -.0860(4)  .109(3) Uani d U 1 . . C
  H49A  .2164  .4916  -.0664  .131 Uiso calc R 1 . . H
  H49B  .2038  .5234  -.1150  .131 Uiso calc R 1 . . H
  C50  .3989(12)  .5381(7)  -.0884(5)  .118(3) Uani d U 1 . . C
  H50A  .4294  .5323  -.1189  .141 Uiso calc R 1 . . H
  H50B  .4422  .4974  -.0714  .141 Uiso calc R 1 . . H
  C51  .4506(10)  .6109(6)  -.0715(4)  .091(3) Uani d U 1 . . C
  H51A  .5220  .6036  -.0484  .110 Uiso calc R 1 . . H
  H51B  .4931  .6411  -.0950  .110 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
  O1  .0215(15)  .0262(18)  .0196(19)  -.0027(13)  .0050(13)  -.0064(15)
  O2  .0301(17)  .0293(19)  .0182(19)  -.0059(15)  -.0014(15)  -.0016(15)
  O3  .0424(19)  .033(2)  .030(2)  -.0093(16)  -.0027(17)  .0054(17)
  O4  .0239(16)  .0267(19)  .0192(19)  .0036(14)  -.0009(14)  -.0009(15)
  O5  .0297(17)  .0235(18)  .0195(19)  -.0008(14)  -.0031(14)  -.0058(15)
  O6  .0208(15)  .0293(19)  .0139(17)  -.0055(14)  .0002(13)  -.0005(15)
  C1  .015(2)  .017(2)  .026(3)  -.0002(17)  -.0071(19)  -.003(2)
  C2  .0132(19)  .024(3)  .017(2)  -.0007(18)  -.0046(18)  .001(2)
  C3  .019(2)  .024(3)  .022(3)  -.0026(19)  .0044(19)  .001(2)
  C4  .028(2)  .024(3)  .017(3)  .0006(19)  -.001(2)  -.004(2)
  C5  .027(2)  .017(2)  .020(3)  -.0090(18)  -.001(2)  .001(2)
  C6  .017(2)  .026(3)  .017(3)  -.0030(18)  .0003(18)  -.002(2)
  C7  .037(3)  .025(3)  .032(3)  -.002(2)  .003(2)  -.002(2)
  C8  .100(6)  .050(4)  .050(5)  .020(4)  -.036(4)  -.019(4)
  C9  .058(4)  .041(4)  .073(5)  .001(3)  .038(4)  -.015(4)
  C10  .091(5)  .025(3)  .044(4)  -.006(3)  .022(4)  -.007(3)
  C11  .027(2)  .033(3)  .013(3)  -.010(2)  .0002(19)  -.002(2)
  C12  .038(3)  .033(3)  .026(3)  -.003(2)  -.004(2)  -.006(2)
  C13  .031(3)  .036(3)  .032(3)  -.001(2)  .000(2)  -.001(3)
  C14  .030(3)  .032(3)  .027(3)  -.003(2)  .001(2)  .002(2)
  C15  .017(2)  .025(3)  .025(3)  -.0045(19)  -.0021(19)  .002(2)
  C16  .015(2)  .025(3)  .023(3)  -.0005(19)  .0002(19)  .000(2)
  C17  .028(3)  .028(3)  .025(3)  -.004(2)  -.006(2)  .002(2)
  C18  .042(3)  .034(3)  .026(3)  -.007(2)  -.001(2)  .011(2)
  C19  .028(2)  .023(3)  .023(3)  .002(2)  .001(2)  .004(2)
  C20  .035(3)  .052(4)  .031(3)  .016(3)  -.001(3)  .008(3)
  C21  .053(3)  .035(3)  .020(3)  .003(3)  .002(3)  .003(2)
  C22  .040(3)  .049(4)  .034(4)  -.011(3)  -.001(3)  .008(3)
  C23  .022(2)  .018(2)  .026(3)  -.0032(19)  .000(2)  -.002(2)
  C24  .021(2)  .010(2)  .027(3)  -.0019(17)  -.002(2)  -.001(2)
  C25  .023(2)  .016(2)  .018(3)  .0026(18)  -.004(2)  -.0004(19)
  C26  .023(2)  .023(3)  .019(3)  -.0059(19)  .001(2)  .002(2)
  C27  .022(2)  .022(3)  .020(3)  -.0015(18)  .0025(19)  -.004(2)
  C28  .022(2)  .017(2)  .018(3)  -.0029(19)  -.0029(19)  -.001(2)
  C29  .020(2)  .019(2)  .015(3)  .0033(18)  .0041(18)  -.002(2)
  C30  .018(2)  .022(3)  .022(3)  .0009(18)  .0019(19)  .000(2)
  C31  .052(3)  .033(3)  .045(4)  -.004(3)  -.013(3)  .006(3)
  C32  .029(3)  .057(4)  .029(3)  -.009(2)  -.006(2)  .012(3)
  C33  .040(3)  .047(3)  .022(3)  .006(3)  -.011(2)  -.008(3)
  C34  .027(2)  .031(3)  .020(3)  -.008(2)  -.003(2)  -.001(2)
  C35  .019(2)  .031(3)  .019(3)  .004(2)  -.004(2)  -.006(2)
  C36  .017(2)  .022(3)  .022(3)  .0018(19)  -.0039(19)  -.004(2)
  C37  .019(2)  .018(2)  .023(3)  .0002(19)  .0040(19)  -.003(2)
  C38  .017(2)  .019(3)  .018(3)  -.0014(18)  -.0019(18)  .005(2)
  C39  .026(2)  .016(2)  .020(3)  .0013(19)  -.006(2)  .000(2)
  C40  .019(2)  .019(2)  .021(3)  -.0060(18)  -.0015(18)  -.002(2)
  C41  .020(2)  .025(3)  .023(3)  -.0010(19)  -.0008(19)  .001(2)
  C42  .022(2)  .024(3)  .021(3)  -.0059(19)  .0011(19)  -.006(2)
  C43  .022(2)  .035(3)  .036(3)  .007(2)  -.002(2)  -.009(3)
  C44  .028(2)  .031(3)  .017(3)  .003(2)  .004(2)  -.003(2)
  C45  .028(2)  .039(3)  .030(3)  -.013(2)  .006(2)  -.007(3)
  C46  .017(2)  .022(3)  .024(3)  -.0003(19)  -.0051(19)  .001(2)
  C47  .082(5)  .053(5)  .082(6)  .002(4)  -.030(5)  -.002(4)
  Cl1  .0882(15)  .0866(16)  .127(2)  -.0010(13)  .0001(14)  -.0468(16)
  Cl2  .0961(16)  .0803(16)  .1037(19)  -.0264(13)  -.0120(14)  .0019(14)
  Cl3  .0915(14)  .0536(12)  .113(2)  -.0001(10)  -.0220(14)  .0112(12)
  O7  .041(2)  .067(3)  .064(3)  .006(2)  -.002(2)  -.013(3)
  C48  .065(3)  .063(3)  .073(4)  -.007(3)  .007(3)  -.005(3)
  C49  .108(4)  .106(4)  .114(4)  .007(4)  -.004(4)  -.014(4)
  C50  .113(4)  .115(4)  .125(5)  .011(4)  .020(4)  -.009(4)
  C51  .077(4)  .106(4)  .091(4)  .003(4)  .008(3)  .007(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
  O1 C1 . 1.402(6) ?
  O2 C12 . 1.401(6) ?
  O2 C11 . 1.425(6) ?
  O3 C14 . 1.352(6) ?
  O4 C25 . 1.398(6) ?
  O5 C35 . 1.436(6) ?
  O5 C34 . 1.438(6) ?
  O6 C37 . 1.367(6) ?
  C1 C2 . 1.381(6) ?
  C1 C6 . 1.402(7) ?
  C2 C3 . 1.387(7) ?
  C2 C46 . 1.519(7) ?
  C3 C4 . 1.401(7) ?
  C4 C5 . 1.401(7) ?
  C4 C7 . 1.523(7) ?
  C5 C6 . 1.395(7) ?
  C6 C11 . 1.516(6) ?
  C7 C8 . 1.505(9) ?
  C7 C10 . 1.515(8) ?
  C7 C9 . 1.550(8) ?
  C12 C13 . 1.497(8) ?
  C13 C18 . 1.386(8) ?
  C13 C14 . 1.410(8) ?
  C14 C15 . 1.407(7) ?
  C15 C16 . 1.382(7) ?
  C15 C23 . 1.545(7) ?
  C16 C17 . 1.394(7) ?
  C17 C18 . 1.396(8) ?
  C17 C19 . 1.529(7) ?
  C19 C21 . 1.519(7) ?
  C19 C20 . 1.526(7) ?
  C19 C22 . 1.540(7) ?
  C23 C24 . 1.507(6) ?
  C24 C25 . 1.380(7) ?
  C24 C29 . 1.396(7) ?
  C25 C26 . 1.394(6) ?
  C26 C27 . 1.403(7) ?
  C26 C34 . 1.509(7) ?
  C27 C28 . 1.396(7) ?
  C28 C29 . 1.415(6) ?
  C28 C30 . 1.527(7) ?
  C30 C31 . 1.519(8) ?
  C30 C33 . 1.529(7) ?
  C30 C32 . 1.521(7) ?
  C35 C36 . 1.510(7) ?
  C36 C41 . 1.392(7) ?
  C36 C37 . 1.418(6) ?
  C37 C38 . 1.367(7) ?
  C38 C39 . 1.397(7) ?
  C38 C46 . 1.532(6) ?
  C39 C40 . 1.418(6) ?
  C40 C41 . 1.402(7) ?
  C40 C42 . 1.531(7) ?
  C42 C43 . 1.511(7) ?
  C42 C44 . 1.513(7) ?
  C42 C45 . 1.547(7) ?
  C47 Cl1 . 1.744(9) ?
  C47 Cl2 . 1.748(9) ?
  C47 Cl3 . 1.758(8) ?
  O7 C48 . 1.413(9) ?
  O7 C51 . 1.458(10) ?
  C48 C49 . 1.442(14) ?
  C49 C50 . 1.425(14) ?
  C50 C51 . 1.462(16) ?