#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2012466.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_2012466
loop_
_publ_author_name
'Shi, Hao'
'Pan, Yuan Jiang'
_publ_section_title
;
Macrocalyxin I
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              o55
_journal_page_last               o56
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C20 H30 O3'
_chemical_formula_moiety         'C20 H30 O3'
_chemical_formula_sum            'C20 H30 O3'
_chemical_formula_weight         318.44
_chemical_melting_point          491.5(10)
_chemical_name_common            'Macrocalyxin I'
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.350(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.066(2)
_cell_length_b                   10.0170(10)
_cell_length_c                   7.6080(10)
_cell_measurement_temperature    295(2)
_cell_volume                     1798.2(3)
_diffrn_ambient_temperature      295(2)
_exptl_crystal_density_diffrn    1.176
_[local]_cod_cif_authors_sg_H-M  'C 2'
_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 

The following automatic conversions were performed:

'_chemical_melting_point' value '490.5-492.5K' was changed to
'491.5(10)' - the average value was taken and precision was
estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2012466
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, 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
O1 .90473(7) .3283(2) .8642(2) .0532(5) Uani d . 1 . . O
H1O .9180 .3124 .9699 .064 Uiso calc R 1 . . H
O2 .53159(7) .75895(18) .8040(3) .0541(5) Uani d . 1 . . O
O3 .45819(7) .62074(19) .7549(3) .0648(6) Uani d . 1 . . O
H3O .4414 .6885 .7756 .078 Uiso calc R 1 . . H
C1 .83633(10) .5363(3) .9824(3) .0532(7) Uani d . 1 . . C
H1A .8278 .5933 1.0767 .064 Uiso calc R 1 . . H
H1B .8295 .4447 1.0134 .064 Uiso calc R 1 . . H
C2 .89867(11) .5522(3) .9736(4) .0579(8) Uani d . 1 . . C
H2A .9063 .6450 .9508 .070 Uiso calc R 1 . . H
H2B .9219 .5275 1.0882 .070 Uiso calc R 1 . . H
C3 .91440(10) .4655(3) .8268(3) .0488(7) Uani d . 1 . . C
H3 .9547 .4779 .8259 .059 Uiso calc R 1 . . H
C4 .87985(10) .4993(3) .6406(3) .0470(6) Uani d . 1 . . C
C5 .81543(9) .4995(2) .6465(3) .0396(5) Uani d . 1 . . C
H5 .8062 .4054 .6611 .048 Uiso calc R 1 . . H
C6 .77756(10) .5410(3) .4699(3) .0531(7) Uani d . 1 . . C
H6A .7857 .6329 .4434 .064 Uiso calc R 1 . . H
H6B .7858 .4854 .3738 .064 Uiso calc R 1 . . H
C7 .71645(11) .5280(3) .4782(3) .0534(7) Uani d . 1 . . C
H7 .6900 .5310 .3712 .064 Uiso calc R 1 . . H
C8 .69758(10) .5125(3) .6285(3) .0426(6) Uani d . 1 . . C
C9 .73609(9) .5174(3) .8114(3) .0400(5) Uani d . 1 . . C
H9 .7413 .4247 .8524 .048 Uiso calc R 1 . . H
C10 .79625(10) .5718(3) .8048(3) .0407(6) Uani d . 1 . . C
C11 .70718(9) .5897(4) .9470(3) .0616(8) Uani d . 1 . . C
H11A .7297 .5768 1.0664 .074 Uiso calc R 1 . . H
H11B .7063 .6847 .9215 .074 Uiso calc R 1 . . H
C12 .64725(10) .5421(3) .9445(3) .0592(8) Uani d . 1 . . C
H12A .6311 .5924 1.0313 .071 Uiso calc R 1 . . H
H12B .6479 .4486 .9781 .071 Uiso calc R 1 . . H
C13 .61058(9) .5600(3) .7583(3) .0432(6) Uani d . 1 . . C
H13 .6131 .6541 .7256 .052 Uiso calc R 1 . . H
C14 .63637(10) .4785(3) .6268(3) .0544(7) Uani d . 1 . . C
H14A .6337 .3846 .6549 .065 Uiso calc R 1 . . H
H14B .6145 .4929 .5069 .065 Uiso calc R 1 . . H
C15 .54878(10) .5299(3) .7544(3) .0486(6) Uani d . 1 . . C
C16 .51282(10) .6467(3) .7736(3) .0429(6) Uani d . 1 . . C
C17 .52643(13) .4102(3) .7418(5) .0889(13) Uani d . 1 . . C
H17A .4883 .3992 .7450 .107 Uiso calc R 1 . . H
H17B .5487 .3362 .7297 .107 Uiso calc R 1 . . H
C18 .90256(13) .6308(3) .5786(5) .0764(10) Uani d . 1 . . C
H18A .9416 .6198 .5705 .092 Uiso calc R 1 . . H
H18B .8994 .7000 .6633 .092 Uiso calc R 1 . . H
H18C .8809 .6547 .4631 .092 Uiso calc R 1 . . H
C19 .89093(12) .3919(3) .5080(4) .0627(8) Uani d . 1 . . C
H19A .8738 .3094 .5336 .075 Uiso calc R 1 . . H
H19B .9310 .3795 .5194 .075 Uiso calc R 1 . . H
H19C .8749 .4196 .3880 .075 Uiso calc R 1 . . H
C20 .79329(13) .7233(3) .7790(4) .0625(8) Uani d . 1 . . C
H20A .8286 .7551 .7545 .075 Uiso calc R 1 . . H
H20B .7862 .7650 .8860 .075 Uiso calc R 1 . . H
H20C .7632 .7450 .6802 .075 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 .0468(10) .0565(11) .0572(11) .0140(8) .0123(9) .0107(9)
O2 .0397(10) .0500(11) .0724(12) .0019(8) .0103(8) -.0115(10)
O3 .0347(9) .0578(13) .1020(16) .0043(9) .0137(10) -.0135(11)
C1 .0421(14) .073(2) .0420(14) .0109(13) .0028(11) -.0117(14)
C2 .0450(14) .070(2) .0551(16) .0043(13) .0001(12) -.0117(15)
C3 .0335(12) .0515(16) .0622(17) .0016(11) .0111(11) -.0009(13)
C4 .0421(13) .0496(15) .0531(15) .0028(11) .0184(11) .0066(12)
C5 .0396(12) .0390(14) .0410(12) .0057(10) .0098(10) .0000(11)
C6 .0556(15) .0665(19) .0389(13) .0123(14) .0132(11) .0056(13)
C7 .0461(14) .0743(19) .0363(13) .0144(14) -.0001(11) -.0022(14)
C8 .0388(12) .0466(14) .0409(12) .0114(11) .0043(10) -.0059(11)
C9 .0373(12) .0460(13) .0366(12) .0133(11) .0073(9) .0012(11)
C10 .0381(12) .0413(13) .0417(13) .0060(10) .0051(10) -.0022(11)
C11 .0397(13) .103(2) .0408(14) .0161(15) .0036(11) -.0162(16)
C12 .0452(14) .088(2) .0461(15) .0207(15) .0122(11) .0002(15)
C13 .0362(12) .0439(14) .0491(14) .0104(11) .0077(10) .0032(12)
C14 .0437(14) .0656(19) .0527(15) .0064(13) .0063(11) -.0126(13)
C15 .0413(13) .0454(15) .0595(15) .0048(12) .0111(11) .0001(13)
C16 .0337(12) .0513(16) .0423(14) .0052(11) .0043(10) -.0005(12)
C17 .060(2) .0477(19) .166(4) .0026(16) .038(2) -.001(2)
C18 .0600(18) .073(2) .103(3) .0001(17) .0308(17) .024(2)
C19 .0587(17) .076(2) .0580(17) .0187(16) .0238(13) .0033(16)
C20 .0612(18) .0430(16) .084(2) .0073(13) .0164(15) -.0148(15)
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 C3 . 1.432(3) yes
O1 H1O . .8200 ?
O2 C16 . 1.217(3) yes
O3 C16 . 1.320(3) yes
O3 H3O . .8200 ?
C1 C2 . 1.523(3) ?
C1 C10 . 1.539(3) ?
C1 H1A . .9700 ?
C1 H1B . .9700 ?
C2 C3 . 1.520(4) ?
C2 H2A . .9700 ?
C2 H2B . .9700 ?
C3 C4 . 1.533(4) ?
C3 H3 . .9800 ?
C4 C19 . 1.534(4) ?
C4 C18 . 1.535(4) ?
C4 C5 . 1.560(3) ?
C5 C6 . 1.526(3) ?
C5 C10 . 1.552(3) ?
C5 H5 . .9800 ?
C6 C7 . 1.490(3) ?
C6 H6A . .9700 ?
C6 H6B . .9700 ?
C7 C8 . 1.320(3) yes
C7 H7 . .9300 ?
C8 C14 . 1.510(3) ?
C8 C9 . 1.513(3) ?
C9 C11 . 1.535(3) ?
C9 C10 . 1.557(3) ?
C9 H9 . .9800 ?
C10 C20 . 1.530(4) ?
C11 C12 . 1.516(4) ?
C11 H11A . .9700 ?
C11 H11B . .9700 ?
C12 C13 . 1.525(3) ?
C12 H12A . .9700 ?
C12 H12B . .9700 ?
C13 C15 . 1.512(3) yes
C13 C14 . 1.516(3) ?
C13 H13 . .9800 ?
C14 H14A . .9700 ?
C14 H14B . .9700 ?
C15 C17 . 1.310(4) yes
C15 C16 . 1.479(3) yes
C17 H17A . .9300 ?
C17 H17B . .9300 ?
C18 H18A . .9600 ?
C18 H18B . .9600 ?
C18 H18C . .9600 ?
C19 H19A . .9600 ?
C19 H19B . .9600 ?
C19 H19C . .9600 ?
C20 H20A . .9600 ?
C20 H20B . .9600 ?
C20 H20C . .9600 ?