#------------------------------------------------------------------------------
#$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012429.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_2012429
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          'C36 H36 O8, C H3 Cl'
_chemical_formula_moiety         'C36 H36 O8, C H3 Cl'
_chemical_formula_sum            'C37 H37 Cl3 O8'
_chemical_formula_weight         716.02
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.39(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.027(2)
_cell_length_b                   10.243(2)
_cell_length_c                   16.852(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1702.6(6)
_exptl_crystal_density_diffrn    1.397
_[local]_cod_cif_authors_sg_H-M  'P 21'
_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               2012429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
C1 .6949(2) .7611(2) .20101(13) .0240(5) Uani d . 1 . . C
C2 .8342(2) .7631(2) .20199(13) .0274(5) Uani d . 1 . . C
H2 .8674 .7599 .1527 .033 Uiso calc R 1 . . H
C3 .9247(2) .7698(2) .27465(14) .0292(5) Uani d . 1 . . C
H3 1.0194 .7721 .2748 .035 Uiso calc R 1 . . H
C4 .8776(2) .7730(2) .34662(13) .0263(5) Uani d . 1 . . C
H4 .9407 .7761 .3959 .032 Uiso calc R 1 . . H
C5 .7389(2) .7717(2) .34842(13) .0238(5) Uani d . 1 . . C
C6 .6497(2) .7684(2) .27421(12) .0226(5) Uani d . 1 . . C
C7 .6919(2) .7688(2) .42875(12) .0264(5) Uani d . 1 . . C
H7A .5927 .7833 .4200 .032 Uiso calc R 1 . . H
H7B .7363 .8403 .4632 .032 Uiso calc R 1 . . H
C8 .7250(2) .6401(2) .47125(12) .0249(5) Uani d . 1 . . C
C9 .8421(2) .6223(2) .52891(13) .0296(5) Uani d . 1 . . C
H9 .9022 .6936 .5433 .036 Uiso calc R 1 . . H
C10 .8721(2) .5024(2) .56551(13) .0322(6) Uani d . 1 . . C
H10 .9517 .4918 .6051 .039 Uiso calc R 1 . . H
C11 .7860(2) .3987(3) .54424(13) .0305(5) Uani d . 1 . . C
H11 .8070 .3168 .5699 .037 Uiso calc R 1 . . H
C12 .6687(2) .4105(2) .48588(13) .0262(5) Uani d . 1 . . C
C13 .6389(2) .5334(2) .45111(12) .0245(5) Uani d . 1 . . C
C14 .5782(2) .2921(2) .46107(13) .0290(5) Uani d . 1 . . C
H14A .5970 .2248 .5038 .035 Uiso calc R 1 . . H
H14B .4821 .3184 .4560 .035 Uiso calc R 1 . . H
C15 .6005(2) .2338(2) .38182(13) .0254(5) Uani d . 1 . . C
C16 .7087(2) .1504(2) .37861(14) .0290(5) Uani d . 1 . . C
H16 .7672 .1259 .4271 .035 Uiso calc R 1 . . H
C17 .7324(2) .1026(2) .30549(15) .0294(5) Uani d . 1 . . C
H17 .8052 .0437 .3043 .035 Uiso calc R 1 . . H
C18 .6502(2) .1404(2) .23423(15) .0285(5) Uani d . 1 . . C
H18 .6687 .1089 .1843 .034 Uiso calc R 1 . . H
C19 .5406(2) .2240(2) .23463(13) .0238(5) Uani d . 1 . . C
C20 .5159(2) .2657(2) .30901(13) .0228(5) Uani d . 1 . . C
C21 .4574(2) .2692(2) .15481(13) .0247(5) Uani d . 1 . . C
H21A .4350 .1930 .1188 .030 Uiso calc R 1 . . H
H21B .3712 .3076 .1646 .030 Uiso calc R 1 . . H
C22 .5326(2) .3693(2) .11360(12) .0237(5) Uani d . 1 . . C
C23 .6129(2) .3321(3) .05827(13) .0282(5) Uani d . 1 . . C
H23 .6186 .2424 .0449 .034 Uiso calc R 1 . . H
C24 .6847(2) .4233(3) .02247(13) .0327(6) Uani d . 1 . . C
H24 .7384 .3967 -.0157 .039 Uiso calc R 1 . . H
C25 .6776(2) .5529(2) .04276(13) .0287(5) Uani d . 1 . . C
H25 .7280 .6151 .0185 .034 Uiso calc R 1 . . H
C26 .5990(2) .5956(2) .09756(12) .0238(5) Uani d . 1 . . C
C27 .5261(2) .5019(2) .13216(12) .0214(5) Uani d . 1 . . C
C28 .5985(2) .7382(2) .12169(13) .0259(5) Uani d . 1 . . C
H28A .5056 .7643 .1273 .031 Uiso calc R 1 . . H
H28B .6263 .7928 .0790 .031 Uiso calc R 1 . . H
C29 .4400(2) .8813(2) .27686(16) .0342(6) Uani d . 1 . . C
H29A .4972 .9550 .2651 .041 Uiso calc R 1 . . H
H29B .4201 .8933 .3318 .041 Uiso calc R 1 . . H
C30 .3107(2) .8790(2) .21677(13) .0242(5) Uani d . 1 . . C
C31 .1150(3) .9994(3) .16073(15) .0449(7) Uani d . 1 . . C
H31A .0738 .9115 .1520 .054 Uiso calc R 1 . . H
H31B .1325 1.0320 .1083 .054 Uiso calc R 1 . . H
C32 .0213(3) 1.0874(3) .19128(15) .0377(6) Uani d . 1 . . C
H32A .0179 1.0651 .2474 .057 Uiso calc R 1 . . H
H32B -.0694 1.0784 .1584 .057 Uiso calc R 1 . . H
H32C .0526 1.1776 .1884 .057 Uiso calc R 1 . . H
C33 .2809(2) .2891(2) .31157(15) .0297(5) Uani d . 1 . . C
H33A .2923 .2072 .3433 .036 Uiso calc R 1 . . H
H33B .2387 .2679 .2553 .036 Uiso calc R 1 . . H
C34 .1931(2) .3843(2) .34768(13) .0253(5) Uani d . 1 . . C
C35 -.0389(2) .4354(3) .35154(14) .0318(6) Uani d . 1 . . C
H35A -.0033 .5245 .3644 .038 Uiso calc R 1 . . H
H35B -.0608 .3961 .4013 .038 Uiso calc R 1 . . H
C36 -.1627(2) .4406(2) .28741(14) .0311(5) Uani d . 1 . . C
H36A -.1404 .4820 .2390 .047 Uiso calc R 1 . . H
H36B -.2331 .4915 .3068 .047 Uiso calc R 1 . . H
H36C -.1958 .3518 .2743 .047 Uiso calc R 1 . . H
C37 -.1481(2) 1.0586(2) -.07061(13) .0286(5) Uani d . 1 . . C
H37 -.2299 1.1002 -.1037 .034 Uiso calc R 1 . . H
O1 .50990(14) .76174(15) .27263(8) .0231(3) Uani d . 1 . . O
O2 .52623(16) .56023(16) .39538(9) .0300(4) Uani d . 1 . . O
H2A .4816 .4913 .3837 .045 Uiso calc R 1 . . H
O3 .40849(14) .35053(15) .31349(9) .0232(3) Uani d . 1 . . O
O4 .44131(15) .53302(15) .18481(9) .0255(3) Uani d . 1 . . O
H4A .4662 .6039 .2079 .038 Uiso calc R 1 . . H
O5 .27314(19) .7906(2) .17372(12) .0494(5) Uani d . 1 . . O
O6 .24262(17) .99057(17) .21792(10) .0361(4) Uani d . 1 . . O
O7 .23446(16) .46840(19) .39445(10) .0375(4) Uani d . 1 . . O
O8 .06216(15) .35562(16) .32079(9) .0276(4) Uani d . 1 . . O
Cl1 -.06484(8) .96828(8) -.13453(5) .0563(2) Uani d . 1 . . Cl
Cl2 -.04219(6) 1.18233(6) -.02198(3) .03249(15) Uani d . 1 . . Cl
Cl3 -.20159(7) .95519(7) .00142(4) .04352(19) 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
C1 .0228(12) .0183(11) .0297(11) -.0010(10) .0012(9) .0036(9)
C2 .0266(13) .0247(12) .0301(12) -.0023(10) .0032(10) .0045(10)
C3 .0196(12) .0263(13) .0407(13) -.0040(10) .0028(10) .0049(11)
C4 .0230(12) .0187(12) .0341(12) .0026(10) -.0030(9) .0001(10)
C5 .0226(12) .0158(11) .0307(12) -.0004(9) -.0009(9) -.0023(9)
C6 .0197(12) .0163(11) .0303(12) -.0004(9) .0000(9) .0010(9)
C7 .0247(12) .0286(13) .0239(11) .0027(11) -.0012(9) -.0040(10)
C8 .0241(12) .0305(13) .0197(10) .0046(10) .0032(8) -.0047(9)
C9 .0278(13) .0342(14) .0249(11) .0042(11) -.0005(9) -.0082(10)
C10 .0316(14) .0389(15) .0225(11) .0105(12) -.0048(10) -.0056(10)
C11 .0327(14) .0348(14) .0236(12) .0084(11) .0036(10) .0019(10)
C12 .0252(12) .0334(13) .0209(11) .0026(10) .0062(9) .0015(9)
C13 .0190(12) .0325(14) .0213(11) .0065(10) .0018(8) -.0003(9)
C14 .0276(13) .0314(14) .0281(12) .0048(11) .0051(9) .0097(10)
C15 .0219(12) .0214(12) .0325(12) -.0024(9) .0043(9) .0069(9)
C16 .0207(12) .0239(13) .0411(14) .0008(10) .0022(10) .0093(10)
C17 .0215(12) .0202(12) .0476(15) .0010(10) .0094(10) .0035(10)
C18 .0245(13) .0229(13) .0384(13) -.0016(10) .0065(10) -.0012(10)
C19 .0218(12) .0163(11) .0334(12) -.0036(9) .0055(9) -.0019(9)
C20 .0166(11) .0170(11) .0354(12) .0012(9) .0065(9) .0026(9)
C21 .0210(11) .0235(12) .0287(11) .0002(10) .0022(9) -.0076(9)
C22 .0203(12) .0295(14) .0196(11) .0000(10) -.0015(8) -.0020(9)
C23 .0245(13) .0325(14) .0268(12) .0035(10) .0027(9) -.0094(10)
C24 .0299(14) .0478(17) .0218(11) .0041(12) .0087(10) -.0018(10)
C25 .0239(13) .0379(15) .0243(12) -.0025(11) .0041(9) .0026(10)
C26 .0208(12) .0295(13) .0199(11) -.0006(10) .0003(9) .0013(9)
C27 .0170(11) .0283(13) .0178(10) .0029(9) .0003(8) -.0012(9)
C28 .0231(12) .0282(13) .0257(11) -.0020(10) .0024(9) .0076(9)
C29 .0254(13) .0252(14) .0486(15) .0066(11) -.0024(11) -.0081(11)
C30 .0212(12) .0232(13) .0284(12) .0039(10) .0051(9) .0017(10)
C31 .0337(15) .065(2) .0325(14) .0191(14) -.0035(11) -.0030(13)
C32 .0310(14) .0409(16) .0392(15) .0032(12) .0010(11) -.0085(12)
C33 .0200(12) .0278(14) .0419(14) -.0019(11) .0078(10) -.0031(10)
C34 .0203(12) .0269(13) .0292(12) .0013(10) .0059(9) .0066(10)
C35 .0235(13) .0353(15) .0383(13) .0063(11) .0096(10) -.0036(11)
C36 .0236(13) .0281(14) .0416(14) .0009(11) .0060(10) .0021(11)
C37 .0260(13) .0302(14) .0289(12) -.0030(11) .0028(10) .0018(10)
O1 .0162(8) .0204(8) .0315(8) .0017(6) .0010(6) .0001(7)
O2 .0255(9) .0275(9) .0325(9) -.0018(7) -.0065(7) .0043(7)
O3 .0163(8) .0221(8) .0312(8) -.0001(7) .0047(6) .0020(6)
O4 .0257(9) .0227(9) .0300(8) -.0027(7) .0101(6) -.0035(6)
O5 .0357(11) .0448(12) .0581(12) .0122(9) -.0175(9) -.0221(10)
O6 .0283(9) .0329(11) .0440(10) .0110(8) -.0016(7) -.0010(8)
O7 .0258(9) .0458(11) .0405(10) -.0011(9) .0046(7) -.0167(9)
O8 .0192(8) .0278(9) .0360(9) .0025(7) .0056(6) -.0012(7)
Cl1 .0497(4) .0625(5) .0613(5) -.0083(4) .0224(3) -.0275(4)
Cl2 .0317(3) .0304(3) .0330(3) -.0039(3) -.0004(2) .0026(2)
Cl3 .0426(4) .0462(4) .0388(3) -.0154(3) -.0004(3) .0137(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
C1 C6 . 1.390(3) ?
C1 C2 . 1.395(3) ?
C1 C28 . 1.520(3) ?
C2 C3 . 1.388(3) ?
C2 H2 . .9500 ?
C3 C4 . 1.379(3) ?
C3 H3 . .9500 ?
C4 C5 . 1.396(3) ?
C4 H4 . .9500 ?
C5 C6 . 1.401(3) ?
C5 C7 . 1.512(3) ?
C6 O1 . 1.399(3) ?
C7 C8 . 1.508(3) ?
C7 H7A . .9900 ?
C7 H7B . .9900 ?
C8 C9 . 1.395(3) ?
C8 C13 . 1.396(3) ?
C9 C10 . 1.382(3) ?
C9 H9 . .9500 ?
C10 C11 . 1.375(4) ?
C10 H10 . .9500 ?
C11 C12 . 1.396(3) ?
C11 H11 . .9500 ?
C12 C13 . 1.398(3) ?
C12 C14 . 1.527(3) ?
C13 O2 . 1.360(3) ?
C14 C15 . 1.516(3) ?
C14 H14A . .9900 ?
C14 H14B . .9900 ?
C15 C16 . 1.390(3) ?
C15 C20 . 1.399(3) ?
C16 C17 . 1.386(3) ?
C16 H16 . .9500 ?
C17 C18 . 1.384(3) ?
C17 H17 . .9500 ?
C18 C19 . 1.395(3) ?
C18 H18 . .9500 ?
C19 C20 . 1.388(3) ?
C19 C21 . 1.522(3) ?
C20 O3 . 1.396(3) ?
C21 C22 . 1.514(3) ?
C21 H21A . .9900 ?
C21 H21B . .9900 ?
C22 C23 . 1.391(3) ?
C22 C27 . 1.398(3) ?
C23 C24 . 1.382(4) ?
C23 H23 . .9500 ?
C24 C25 . 1.376(4) ?
C24 H24 . .9500 ?
C25 C26 . 1.388(3) ?
C25 H25 . .9500 ?
C26 C27 . 1.396(3) ?
C26 C28 . 1.517(3) ?
C27 O4 . 1.372(3) ?
C28 H28A . .9900 ?
C28 H28B . .9900 ?
C29 O1 . 1.419(3) ?
C29 C30 . 1.495(3) ?
C29 H29A . .9900 ?
C29 H29B . .9900 ?
C30 O5 . 1.179(3) ?
C30 O6 . 1.333(3) ?
C31 O6 . 1.459(3) ?
C31 C32 . 1.461(4) ?
C31 H31A . .9900 ?
C31 H31B . .9900 ?
C32 H32A . .9800 ?
C32 H32B . .9800 ?
C32 H32C . .9800 ?
C33 O3 . 1.421(3) ?
C33 C34 . 1.513(3) ?
C33 H33A . .9900 ?
C33 H33B . .9900 ?
C34 O7 . 1.191(3) ?
C34 O8 . 1.342(3) ?
C35 O8 . 1.467(3) ?
C35 C36 . 1.492(3) ?
C35 H35A . .9900 ?
C35 H35B . .9900 ?
C36 H36A . .9800 ?
C36 H36B . .9800 ?
C36 H36C . .9800 ?
C37 Cl1 . 1.743(2) ?
C37 Cl2 . 1.758(2) ?
C37 Cl3 . 1.766(2) ?
C37 H37 . 1.0000 ?
O2 H2A . .8400 ?
O4 H4A . .8400 ?