#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2013249.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_2013249
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2003
_journal_volume  59
_journal_page_first  o247
_journal_page_last  o249
_publ_section_title
;
The host--guest complex between
cone-25,26:27,28-bis(methylenedioxy)calix[4]arene and dichloromethane
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_[local]_cod_cif_authors_sg_H-M  'C 2/c'
loop_
_publ_author_name
  'Dielemann, Cedric'
  'Matt, Dominique'
  'Jones, Peter G.'
  'Th\"onnessen, Holger'
_chemical_formula_moiety  'C30 H24 O4, C H2 Cl2'
_chemical_formula_sum  'C31 H26 Cl2 O4'
_chemical_formula_iupac  'C30 H24 O4, C H2 Cl2'
_chemical_formula_weight  533.42
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y, -z+1/2'
  'x+1/2, y+1/2, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y, z-1/2'
  '-x+1/2, -y+1/2, -z'
  'x+1/2, -y+1/2, z-1/2'
_cell_length_a  16.042(2)
_cell_length_b  9.4781(10)
_cell_length_c  17.599(2)
_cell_angle_alpha  90.00
_cell_angle_beta  111.490(10)
_cell_angle_gamma  90.00
_cell_volume  2489.9(5)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.423
_diffrn_ambient_temperature  173(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 -0.03403(7) 0.42569(11) 0.31439(6) 0.0280(3) Uani d . 1 . . O
  O2 0.11689(7) 0.49167(10) 0.37375(6) 0.0283(3) Uani d . 1 . . O
  C1 0.02659(11) 0.53078(16) 0.35714(10) 0.0298(4) Uani d . 1 . . C
  H1A 0.0185 0.5500 0.4093 0.036 Uiso calc R 1 . . H
  H1B 0.0132 0.6188 0.3246 0.036 Uiso calc R 1 . . H
  C11 -0.08144(10) 0.35402(15) 0.35435(9) 0.0237(3) Uani d . 1 . . C
  C12 -0.17184(10) 0.33321(15) 0.30808(9) 0.0239(3) Uani d . 1 . . C
  C13 -0.22337(10) 0.25816(16) 0.34289(9) 0.0262(3) Uani d . 1 . . C
  H13 -0.2853 0.2433 0.3125 0.031 Uiso calc R 1 . . H
  C14 -0.18526(11) 0.20460(16) 0.42173(9) 0.0285(4) Uani d . 1 . . C
  H14 -0.2210 0.1539 0.4452 0.034 Uiso calc R 1 . . H
  C15 -0.09503(11) 0.22573(16) 0.46581(9) 0.0272(3) Uani d . 1 . . C
  H15 -0.0695 0.1884 0.5195 0.033 Uiso calc R 1 . . H
  C16 -0.04048(10) 0.30035(15) 0.43361(9) 0.0247(3) Uani d . 1 . . C
  C17 0.05941(10) 0.31391(16) 0.48318(9) 0.0271(3) Uani d . 1 . . C
  H17A 0.0734 0.4140 0.4987 0.032 Uiso calc R 1 . . H
  H17B 0.0739 0.2585 0.5341 0.032 Uiso calc R 1 . . H
  C21 0.14032(10) 0.34996(15) 0.38371(8) 0.0235(3) Uani d . 1 . . C
  C22 0.11842(9) 0.26379(16) 0.43802(8) 0.0243(3) Uani d . 1 . . C
  C23 0.15267(10) 0.12747(17) 0.45113(9) 0.0274(3) Uani d . 1 . . C
  H23 0.1387 0.0676 0.4881 0.033 Uiso calc R 1 . . H
  C24 0.20676(10) 0.07750(17) 0.41129(9) 0.0305(4) Uani d . 1 . . C
  H24 0.2310 -0.0151 0.4219 0.037 Uiso calc R 1 . . H
  C25 0.22533(10) 0.16301(17) 0.35598(9) 0.0280(3) Uani d . 1 . . C
  H25 0.2615 0.1277 0.3279 0.034 Uiso calc R 1 . . H
  C26 0.19200(9) 0.30025(16) 0.34045(8) 0.0242(3) Uani d . 1 . . C
  C27 0.21231(10) 0.39104(17) 0.27827(9) 0.0275(3) Uani d . 1 . . C
  H27A 0.2781 0.3982 0.2940 0.033 Uiso calc R 1 . . H
  H27B 0.1888 0.4873 0.2793 0.033 Uiso calc R 1 . . H
  C99 0.0000 0.0455(3) 0.2500 0.0362(5) Uani d S 1 . . C
  H99 -0.0486 0.1070 0.2146 0.043 Uiso d R 1 . . H
  Cl -0.04111(4) -0.05813(7) 0.31110(4) 0.0704(2) 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
  O1 0.0285(6) 0.0328(6) 0.0256(5) -0.0035(5) 0.0132(4) 0.0018(4)
  O2 0.0294(6) 0.0220(5) 0.0357(6) -0.0041(4) 0.0147(5) -0.0064(4)
  C1 0.0345(8) 0.0218(7) 0.0381(8) 0.0005(6) 0.0193(7) -0.0013(6)
  C11 0.0290(8) 0.0214(7) 0.0253(7) 0.0014(6) 0.0155(6) -0.0012(6)
  C12 0.0280(8) 0.0209(7) 0.0253(7) 0.0050(6) 0.0127(6) -0.0006(6)
  C13 0.0262(8) 0.0245(7) 0.0296(8) 0.0006(6) 0.0121(6) -0.0025(6)
  C14 0.0352(9) 0.0245(8) 0.0307(8) -0.0031(6) 0.0181(7) 0.0002(6)
  C15 0.0354(8) 0.0264(8) 0.0217(7) 0.0009(7) 0.0126(6) 0.0000(6)
  C16 0.0304(8) 0.0224(7) 0.0233(7) 0.0006(6) 0.0122(6) -0.0041(6)
  C17 0.0309(8) 0.0302(8) 0.0209(7) -0.0020(6) 0.0104(6) -0.0031(6)
  C21 0.0226(7) 0.0232(7) 0.0214(7) -0.0031(6) 0.0044(6) -0.0063(6)
  C22 0.0228(7) 0.0286(8) 0.0180(7) -0.0030(6) 0.0033(6) -0.0055(6)
  C23 0.0284(8) 0.0303(8) 0.0193(7) -0.0014(6) 0.0038(6) -0.0003(6)
  C24 0.0304(8) 0.0301(8) 0.0244(7) 0.0058(7) 0.0024(6) -0.0016(6)
  C25 0.0243(8) 0.0349(8) 0.0220(7) 0.0029(6) 0.0051(6) -0.0067(6)
  C26 0.0196(7) 0.0290(8) 0.0204(7) -0.0051(6) 0.0033(6) -0.0068(6)
  C27 0.0241(7) 0.0304(8) 0.0295(8) -0.0071(6) 0.0114(6) -0.0066(6)
  C99 0.0312(12) 0.0349(12) 0.0345(12) 0.000 0.0026(10) 0.000
  Cl 0.0486(3) 0.0926(5) 0.0648(4) -0.0202(3) 0.0147(3) 0.0214(3)
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 C11 . 1.3879(17) ?
  O1 C1 . 1.4028(18) ?
  O2 C21 . 1.3884(18) ?
  O2 C1 . 1.4181(19) ?
  C1 H1A . 0.9900 ?
  C1 H1B . 0.9900 ?
  C11 C12 . 1.393(2) ?
  C11 C16 . 1.402(2) ?
  C12 C13 . 1.391(2) ?
  C12 C27 2 1.519(2) ?
  C13 C14 . 1.391(2) ?
  C13 H13 . 0.9500 ?
  C14 C15 . 1.384(2) ?
  C14 H14 . 0.9500 ?
  C15 C16 . 1.396(2) ?
  C15 H15 . 0.9500 ?
  C16 C17 . 1.524(2) ?
  C17 C22 . 1.518(2) ?
  C17 H17A . 0.9900 ?
  C17 H17B . 0.9900 ?
  C21 C22 . 1.396(2) ?
  C21 C26 . 1.397(2) ?
  C22 C23 . 1.390(2) ?
  C23 C24 . 1.384(2) ?
  C23 H23 . 0.9500 ?
  C24 C25 . 1.380(2) ?
  C24 H24 . 0.9500 ?
  C25 C26 . 1.395(2) ?
  C25 H25 . 0.9500 ?
  C26 C27 . 1.518(2) ?
  C27 H27A . 0.9900 ?
  C27 H27B . 0.9900 ?
  C99 Cl 2 1.7539(15) ?
  C99 Cl . 1.7539(15) ?
  C99 H99 . 0.9900 ?