#------------------------------------------------------------------------------
#$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/24/2012428.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_2012428
loop_
_publ_author_name
'Coles, Simon J.'
'Hall, Christopher W.'
'Hursthouse, Michael B.'
_publ_section_title
;
2,4-Dihydroxy-1,3-bis(methoxycarbonylmethoxy)calix[4]arene and
2,4-dihydroxy-1,3-bis(ethoxycarbonylmethoxy)calix[4]arene chloroform solvate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o29
_journal_page_last               o31
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C34 H32 O8'
_chemical_formula_moiety         'C34 H32 O8'
_chemical_formula_sum            'C34 H32 O8'
_chemical_formula_weight         568.6
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   32.840(5)
_cell_length_b                   32.840(5)
_cell_length_c                   13.918(3)
_cell_measurement_temperature    150(2)
_cell_volume                     13000(4)
_exptl_crystal_density_diffrn    1.307
_[local]_cod_cif_authors_sg_H-M  'R -3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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               2012428
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
C1 .56335(5) .78110(5) .16352(10) .0320(3) Uani d . 1 . . C
H1A .5298 .7715 .1715 .038 Uiso calc R 1 . . H
H1B .5732 .7948 .0985 .038 Uiso calc R 1 . . H
C2 .56859(5) .73802(5) .17118(10) .0311(3) Uani d . 1 . . C
C3 .59427(5) .72950(6) .10245(11) .0375(4) Uani d . 1 . . C
H3 .6084 .7511 .0509 .045 Uiso calc R 1 . . H
C4 .59978(5) .69053(6) .10721(12) .0420(4) Uani d . 1 . . C
H4 .6173 .6853 .0593 .050 Uiso calc R 1 . . H
C5 .57964(5) .65926(6) .18224(12) .0396(4) Uani d . 1 . . C
H5 .5835 .6325 .1857 .048 Uiso calc R 1 . . H
C6 .55384(5) .66618(5) .25266(11) .0341(4) Uani d . 1 . . C
C7 .54816(5) .70557(5) .24602(10) .0300(3) Uani d . 1 . . C
C8 .53106(6) .63158(5) .33435(12) .0367(4) Uani d . 1 . . C
H8A .4984 .6251 .3426 .044 Uiso calc R 1 . . H
H8B .5296 .6016 .3171 .044 Uiso calc R 1 . . H
C9 .55699(5) .64900(5) .42880(11) .0322(3) Uani d . 1 . . C
C10 .59991(6) .65119(5) .44250(13) .0401(4) Uani d . 1 . . C
H10 .6124 .6410 .3926 .048 Uiso calc R 1 . . H
C11 .62482(5) .66790(6) .52713(13) .0426(4) Uani d . 1 . . C
H11 .6534 .6678 .5363 .051 Uiso calc R 1 . . H
C12 .60802(5) .68476(6) .59812(12) .0389(4) Uani d . 1 . . C
H12 .6258 .6974 .6552 .047 Uiso calc R 1 . . H
C13 .56553(5) .68366(5) .58774(11) .0319(3) Uani d . 1 . . C
C14 .53999(5) .66399(5) .50432(11) .0295(3) Uani d . 1 . . C
C15 .54940(6) .70594(6) .66286(11) .0373(4) Uani d . 1 . . C
H15A .5152 .6934 .6560 .045 Uiso calc R 1 . . H
H15B .5552 .6975 .7277 .045 Uiso calc R 1 . . H
C16 .57482(5) .75888(5) .65322(10) .0329(3) Uani d . 1 . . C
C17 .61101(6) .78698(6) .71592(11) .0426(4) Uani d . 1 . . C
H17 .6198 .7725 .7646 .051 Uiso calc R 1 . . H
C18 .63446(6) .83522(6) .70923(12) .0467(4) Uani d . 1 . . C
H18 .6586 .8538 .7537 .056 Uiso calc R 1 . . H
C19 .62265(5) .85650(6) .63738(11) .0378(4) Uani d . 1 . . C
H19 .6388 .8898 .6331 .045 Uiso calc R 1 . . H
C20 .58757(5) .82999(5) .57129(10) .0296(3) Uani d . 1 . . C
C21 .56329(5) .78108(5) .58095(10) .0286(3) Uani d . 1 . . C
C22 .57563(5) .85367(5) .49139(10) .0311(3) Uani d . 1 . . C
H22A .5864 .8866 .5101 .037 Uiso calc R 1 . . H
H22B .5410 .8374 .4837 .037 Uiso calc R 1 . . H
C23 .59770(5) .85348(5) .39546(10) .0263(3) Uani d . 1 . . C
C24 .64517(5) .88396(5) .37778(10) .0285(3) Uani d . 1 . . C
H24 .6637 .9064 .4253 .034 Uiso calc R 1 . . H
C25 .66603(5) .88238(5) .29275(10) .0291(3) Uani d . 1 . . C
H25 .6983 .9042 .2816 .035 Uiso calc R 1 . . H
C26 .63988(5) .84906(5) .22396(10) .0283(3) Uani d . 1 . . C
H26 .6547 .8471 .1669 .034 Uiso calc R 1 . . H
C27 .59210(5) .81839(5) .23756(10) .0266(3) Uani d . 1 . . C
C28 .57179(5) .82241(5) .32210(10) .0252(3) Uani d . 1 . . C
C29 .49624(5) .81350(5) .30570(12) .0321(3) Uani d . 1 . . C
H29A .5073 .8293 .2428 .039 Uiso calc R 1 . . H
H29B .4997 .8373 .3537 .039 Uiso calc R 1 . . H
C30 .44584(5) .77557(5) .29865(10) .0265(3) Uani d . 1 . . C
C31 .36809(5) .76153(6) .28930(12) .0428(4) Uani d . 1 . . C
H31A .3619 .7452 .2275 .064 Uiso calc R 1 . . H
H31B .3509 .7787 .2924 .064 Uiso calc R 1 . . H
H31C .3577 .7385 .3416 .064 Uiso calc R 1 . . H
C32 .45809(5) .61746(5) .52656(13) .0378(4) Uani d . 1 . . C
H32A .4654 .6084 .5893 .045 Uiso calc R 1 . . H
H32B .4521 .5926 .4792 .045 Uiso calc R 1 . . H
C33 .41585(5) .62333(5) .53537(10) .0304(3) Uani d . 1 . . C
C34 .33309(5) .58229(7) .54553(13) .0472(4) Uani d . 1 . . C
H34A .3329 .5970 .6066 .071 Uiso calc R 1 . . H
H34B .3065 .5500 .5437 .071 Uiso calc R 1 . . H
H34C .3304 .6003 .4923 .071 Uiso calc R 1 . . H
O2 .52051(4) .70860(4) .31499(7) .0357(3) Uani d . 1 . . O
H2 .5191 .7332 .3067 .054 Uiso calc R 1 . . H
O1 .49634(3) .66134(3) .49579(7) .0319(3) Uani d . 1 . . O
O3 .52325(3) .79260(3) .33383(7) .0281(2) Uani d . 1 . . O
O4 .52754(4) .75722(4) .51796(8) .0363(3) Uani d . 1 . . O
H4A .5166 .7282 .5253 .054 Uiso calc R 1 . . H
O5 .41717(4) .66008(4) .54139(9) .0470(3) Uani d . 1 . . O
O6 .37676(4) .58146(4) .53655(8) .0402(3) Uani d . 1 . . O
O7 .43258(4) .73475(4) .29201(9) .0451(3) Uani d . 1 . . O
O8 .41804(3) .79429(4) .29878(8) .0367(3) Uani d . 1 . . O
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
C1 .0305(8) .0292(8) .0334(8) .0127(7) -.0068(6) .0002(6)
C2 .0255(8) .0271(8) .0351(8) .0090(7) -.0108(6) -.0092(6)
C3 .0253(8) .0359(9) .0412(9) .0077(7) -.0078(7) -.0103(7)
C4 .0267(8) .0406(10) .0544(10) .0136(8) -.0051(7) -.0202(8)
C5 .0278(8) .0293(9) .0608(11) .0135(7) -.0118(7) -.0178(8)
C6 .0290(8) .0260(8) .0469(9) .0135(7) -.0130(7) -.0111(7)
C7 .0282(8) .0258(8) .0359(8) .0134(7) -.0093(6) -.0091(6)
C8 .0329(9) .0206(8) .0572(10) .0138(7) -.0090(7) -.0081(7)
C9 .0259(8) .0182(7) .0527(9) .0111(6) -.0046(7) .0009(6)
C10 .0309(9) .0310(9) .0639(11) .0196(7) -.0035(8) -.0044(8)
C11 .0235(8) .0340(9) .0718(12) .0155(7) -.0069(8) .0020(8)
C12 .0286(9) .0336(9) .0521(10) .0138(7) -.0102(7) .0025(7)
C13 .0265(8) .0254(8) .0424(9) .0118(7) .0003(6) .0091(6)
C14 .0199(7) .0198(7) .0490(9) .0101(6) -.0011(6) .0077(6)
C15 .0367(9) .0393(9) .0348(8) .0183(8) .0024(7) .0104(7)
C16 .0316(8) .0368(9) .0305(8) .0173(7) .0052(6) .0038(6)
C17 .0473(10) .0492(11) .0308(8) .0237(9) -.0035(7) .0026(7)
C18 .0452(10) .0481(11) .0375(9) .0164(9) -.0097(8) -.0082(8)
C19 .0340(9) .0339(9) .0392(9) .0121(7) .0009(7) -.0063(7)
C20 .0285(8) .0319(8) .0306(7) .0168(7) .0046(6) -.0018(6)
C21 .0245(8) .0306(8) .0300(7) .0131(7) .0029(6) -.0021(6)
C22 .0292(8) .0241(8) .0418(9) .0148(7) .0010(6) -.0038(6)
C23 .0245(7) .0211(7) .0367(8) .0140(6) -.0023(6) .0017(6)
C24 .0247(8) .0205(7) .0386(8) .0101(6) -.0075(6) -.0024(6)
C25 .0203(7) .0235(7) .0416(8) .0094(6) -.0026(6) .0045(6)
C26 .0270(8) .0283(8) .0320(8) .0156(7) -.0005(6) .0048(6)
C27 .0270(8) .0220(7) .0327(7) .0138(6) -.0065(6) .0030(6)
C28 .0189(7) .0175(7) .0390(8) .0088(6) -.0032(6) .0051(6)
C29 .0233(8) .0236(8) .0506(9) .0127(6) -.0035(6) .0076(6)
C30 .0240(7) .0267(8) .0273(7) .0116(6) -.0007(6) .0037(6)
C31 .0203(8) .0534(11) .0504(10) .0152(8) -.0034(7) .0028(8)
C32 .0229(8) .0270(8) .0600(10) .0098(7) .0015(7) .0127(7)
C33 .0251(8) .0340(9) .0298(7) .0131(7) -.0002(6) .0053(6)
C34 .0222(8) .0604(12) .0525(10) .0158(8) .0048(7) .0040(9)
O2 .0453(7) .0253(6) .0426(6) .0221(5) .0027(5) .0029(4)
O1 .0185(5) .0251(5) .0512(6) .0102(4) .0012(4) .0105(4)
O3 .0185(5) .0205(5) .0441(6) .0088(4) -.0038(4) .0056(4)
O4 .0340(6) .0251(6) .0475(6) .0131(5) -.0082(5) .0013(5)
O5 .0359(7) .0363(7) .0718(8) .0204(6) .0098(6) .0041(6)
O6 .0217(6) .0368(6) .0543(7) .0089(5) .0032(5) .0048(5)
O7 .0308(6) .0250(6) .0738(8) .0098(5) -.0114(5) -.0039(5)
O8 .0222(5) .0360(6) .0526(7) .0149(5) -.0040(5) .0010(5)
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
C31 O8 . 1.4495(18) ?
C31 H31A . .9800 ?
C31 H31B . .9800 ?
C31 H31C . .9800 ?
C32 O1 . 1.4241(17) ?
C32 C33 . 1.498(2) ?
C32 H32A . .9900 ?
C32 H32B . .9900 ?
C33 O5 . 1.1889(18) ?
C33 O6 . 1.3317(18) ?
C34 O6 . 1.4534(19) ?
C34 H34A . .9800 ?
C34 H34B . .9800 ?
C34 H34C . .9800 ?
C1 C2 . 1.512(2) ?
C1 C27 . 1.516(2) ?
C1 H1A . .9900 ?
C1 H1B . .9900 ?
C2 C3 . 1.393(2) ?
C2 C7 . 1.398(2) ?
C3 C4 . 1.381(2) ?
C3 H3 . .9500 ?
C4 C5 . 1.380(2) ?
C4 H4 . .9500 ?
C5 C6 . 1.387(2) ?
C5 H5 . .9500 ?
C6 C7 . 1.399(2) ?
C6 C8 . 1.514(2) ?
C7 O2 . 1.3587(18) ?
C8 C9 . 1.514(2) ?
C8 H8A . .9900 ?
C8 H8B . .9900 ?
C9 C10 . 1.388(2) ?
C9 C14 . 1.391(2) ?
C10 C11 . 1.382(2) ?
C10 H10 . .9500 ?
C11 C12 . 1.376(2) ?
C11 H11 . .9500 ?
C12 C13 . 1.385(2) ?
C12 H12 . .9500 ?
C13 C14 . 1.388(2) ?
C13 C15 . 1.515(2) ?
C14 O1 . 1.3969(17) ?
C15 C16 . 1.512(2) ?
C15 H15A . .9900 ?
C15 H15B . .9900 ?
C16 C17 . 1.389(2) ?
C16 C21 . 1.401(2) ?
C17 C18 . 1.375(2) ?
C17 H17 . .9500 ?
C18 C19 . 1.382(2) ?
C18 H18 . .9500 ?
C19 C20 . 1.389(2) ?
C19 H19 . .9500 ?
C20 C21 . 1.397(2) ?
C20 C22 . 1.516(2) ?
C21 O4 . 1.3569(17) ?
C22 C23 . 1.521(2) ?
C22 H22A . .9900 ?
C22 H22B . .9900 ?
C23 C24 . 1.390(2) ?
C23 C28 . 1.3925(19) ?
C24 C25 . 1.381(2) ?
C24 H24 . .9500 ?
C25 C26 . 1.383(2) ?
C25 H25 . .9500 ?
C26 C27 . 1.390(2) ?
C26 H26 . .9500 ?
C27 C28 . 1.391(2) ?
C28 O3 . 1.4018(16) ?
C29 O3 . 1.4212(16) ?
C29 C30 . 1.496(2) ?
C29 H29A . .9900 ?
C29 H29B . .9900 ?
C30 O7 . 1.1883(17) ?
C30 O8 . 1.3314(17) ?
O2 H2 . .8400 ?
O4 H4A . .8400 ?