#------------------------------------------------------------------------------
#$Date: 2025-08-19 13:01:59 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301802 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/08/2100887.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2100887
loop_
_publ_author_name
'Ciunik, Z.'
'Jarosz, S.'
_publ_section_title
;
 Structure of precursors of higher-carbon sugars
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              101
_journal_page_last               107
_journal_paper_doi               10.1107/S0108768192005391
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C28 H40 O12'
_chemical_formula_sum            'C28 H40 O12'
_chemical_formula_weight         568.62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9120(10)
_cell_length_b                   10.154(2)
_cell_length_c                   32.704(5)
_cell_volume                     2959.5(8)
_diffrn_radiation_type           Cu
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    0.747
_exptl_crystal_density_diffrn    1.2160(10)
_exptl_crystal_F_000             1216
_cod_data_source_file            he1000.cif
_cod_data_source_block           he1000b
_cod_database_code               2100887
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
O(1) .9262(4) .5041(3) .12610(10) .0600(10)
O(2) 1.1624(4) .4433(3) .11000(10) .0560(10)
O(3) 1.2088(4) .7099(3) .03950(10) .0640(10)
O(4) 1.2779(4) .8573(3) .08790(10) .0630(10)
O(5) .9894(3) .7219(3) .11260(10) .0420(10)
O(6) 1.2396(3) .8819(3) .18320(10) .0460(10)
O(7) .9801(3) .7706(2) .21870(10) .0360(10)
O(1') .5979(3) 1.0974(3) .29830(10) .0460(10)
O(2') .4642(3) .9639(2) .25720(10) .0450(10)
O(3') .6638(3) 1.0571(3) .16550(10) .0400(10)
O(4') .7732(3) 1.1331(2) .24750(10) .0390(10)
O(5') 1.0607(3) 1.0337(3) .23160(10) .0460(10)
C(1) .9749(5) .5946(4) .09610(10) .0480(10)
C(2) 1.1204(5) .5359(4) .07970(10) .0470(10)
C(3) 1.2444(5) .6336(4) .07430(10) .0480(10)
C(4) 1.2608(5) .7357(4) .10910(10) .0430(10)
C(5) 1.1234(4) .7378(3) .13670(10) .0350(10)
C(6) 1.1053(4) .8673(3) .16000(10) .0320(10)
C(7) .9668(4) .8668(3) .18740(10) .0300(10)
C(12) 1.0267(6) .3957(4) .12800(10) .0560(10)
C(13) 1.0573(9) .3628(6) .17220(10) .085(2)
C(14) .9638(8) .2804(5) .1040(2) .080(2)
C(34) 1.2680(8) .8392(5) .04510(10) .073(2)
C(35) 1.1559(14) .9357(8) .0276(3) .163(4)
C(36) 1.4200(10) .8472(9) .0264(2) .130(3)
C(1') .6215(4) 1.1488(3) .25900(10) .0330(10)
C(2') .5297(4) 1.0585(3) .23050(10) .0330(10)
C(3') .6467(4) .9913(3) .20340(10) .0340(10)
C(4') .7900(4) 1.0057(3) .22870(10) .0310(10)
C(5') .9371(4) 1.0036(3) .20560(10) .0330(10)
C(12') .4656(5) 1.0182(4) .29780(10) .0420(10)
C(13') .3285(5) 1.1016(5) .30490(10) .0550(10)
C(14') .4815(7) .9072(5) .32800(10) .0720(10)
C(31') .5572(6) 1.0144(7) .13580(10) .082(2)
C(32') .5911(6) 1.0821(5) .09610(10) .0590(10)
C(33') .7066(7) 1.0367(6) .07220(10) .0760(10)
C(34') .7400(9) 1.0925(8) .0348(2) .096(2)
C(35') .6575(11) 1.1942(9) .0217(2) .110(3)
C(36') .5418(11) 1.2467(7) .0449(3) .112(2)
C(37') .5078(8) 1.1872(6) .0829(2) .089(2)
H(1) .8962 .6097 .0712 ?
H(2) 1.1032 .4944 .0494 ?
H(3) 1.3467 .5775 .0722 ?
H(4) 1.3539 .7146 .1293 ?
H(5) 1.1383 .6585 .1583 ?
H(6) 1.0893 .9489 .1393 ?
H(7) .8717 .8410 .1687 ?
H(131) 1.1357 .2835 .1735 ?
H(132) .9558 .3363 .1889 ?
H(133) 1.1049 .4502 .1861 ?
H(141) 1.0594 .2145 .1031 ?
H(142) .9325 .3058 .0729 ?
H(143) .8715 .2333 .1191 ?
H(351) 1.2137 1.0290 .0226 ?
H(352) 1.0549 .9496 .0434 ?
H(353) 1.1333 .8932 -.0030 ?
H(361) 1.4370 .9520 .0274 ?
H(362) 1.4268 .8138 -.0052 ?
H(363) 1.5013 .7972 .0445 ?
H(1') .5916 1.2517 .2575 ?
H(2') .4456 1.1075 .2123 ?
H(3') .6169 .8907 .1957 ?
H(4') .7990 .9221 .2491 ?
H(5') .9271 1.0758 .1816 ?
H(135) .2364 1.0317 .3048 ?
H(136) .3083 1.1767 .2824 ?
H(137) .3398 1.1441 .3347 ?
H(145) .4965 .9346 .3596 ?
H(146) .5720 .8425 .3187 ?
H(147) .3757 .8579 .3241 ?
H(31') .5648 .9089 .1322 ?
H(32') .4456 1.0403 .1460 ?
H(33') .7740 .9545 .0828 ?
H(34') .8320 1.0534 .0161 ?
H(35') .6814 1.2357 -.0083 ?
H(36') .4485 1.3038 .0410 ?
H(37') .4160 1.2253 .1008 ?
H(06) 1.2286 .9580 .2004 ?
H(07) 1.0710 .7672 .2345 ?
H(05') 1.0411 1.1207 .2426 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C(3) O(3) C(34) 108.6(3)
C(4) O(4) C(34) 111.2(3)
C(1) O(5) C(5) 112.9(3)
C(1') O(1') C(12') 108.8(3)
C(2') O(2') C(12') 107.7(3)
C(3') O(3') C(31') 112.4(3)
C(1') O(4') C(4') 108.3(3)
O(1) C(1) O(5) 111.1(3)
O(1) C(1) C(2) 104.6(3)
O(5) C(1) C(2) 114.6(3)
O(2) C(2) C(1) 103.8(3)
O(2) C(2) C(3) 109.1(3)
C(1) C(2) C(3) 114.3(3)
O(3) C(3) C(2) 107.0(3)
O(3) C(3) C(4) 104.3(3)
C(2) C(3) C(4) 115.3(3)
O(4) C(4) C(3) 103.5(3)
O(4) C(4) C(5) 111.3(3)
C(3) C(4) C(5) 111.7(3)
O(5) C(5) C(4) 110.0(3)
O(5) C(5) C(6) 106.4(3)
C(4) C(5) C(6) 113.1(3)
O(6) C(6) C(5) 105.5(3)
O(6) C(6) C(7) 111.6(3)
C(5) C(6) C(7) 112.1(3)
O(7) C(7) C(6) 111.0(3)
C(1) O(1) C(12) 109.9(3)
C(2) O(2) C(12) 106.8(3)
O(7) C(7) C(5') 111.0(3)
C(6) C(7) C(5') 111.4(3)
O(1) C(12) O(2) 104.7(3)
O(1) C(12) C(13) 109.1(4)
O(1) C(12) C(14) 110.0(4)
O(2) C(12) C(13) 108.5(4)
O(2) C(12) C(14) 111.1(4)
C(13) C(12) C(14) 113.1(4)
O(3) C(34) O(4) 105.6(4)
O(3) C(34) C(35) 107.7(5)
O(3) C(34) C(36) 109.5(5)
O(4) C(34) C(35) 109.4(5)
O(4) C(34) C(36) 110.0(5)
C(35) C(34) C(36) 114.2(6)
O(1') C(1') O(4') 110.2(3)
O(1') C(1') C(2') 104.7(3)
O(4') C(1') C(2') 106.2(3)
O(2') C(2') C(1') 104.4(3)
O(2') C(2') C(3') 109.5(3)
C(1') C(2') C(3') 104.7(3)
O(3') C(3') C(2') 111.7(3)
O(3') C(3') C(4') 109.8(3)
C(2') C(3') C(4') 102.3(3)
O(4') C(4') C(3') 103.3(3)
O(4') C(4') C(5') 108.4(3)
C(3') C(4') C(5') 116.9(3)
O(5') C(5') C(7) 107.0(3)
O(5') C(5') C(4') 111.6(3)
C(7) C(5') C(4') 110.9(3)
O(1') C(12') O(2') 103.5(3)
O(1') C(12') C(13') 110.6(3)
O(1') C(12') C(14') 109.7(3)
O(2') C(12') C(13') 110.6(3)
O(2') C(12') C(14') 108.6(3)
C(13') C(12') C(14') 113.4(4)
O(3') C(31') C(32') 108.4(4)
C(31') C(32') C(33') 119.4(4)
C(31') C(32') C(37') 121.4(5)
C(33') C(32') C(37') 119.3(5)
C(32') C(33') C(34') 121.9(5)
C(33') C(34') C(35') 118.8(7)
C(34') C(35') C(36') 122.0(8)
C(35') C(36') C(37') 118.4(8)
C(32') C(37') C(36') 119.6(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
O(1) C(1) 1.413(5)
O(1) C(12) 1.420(6)
O(2) C(2) 1.416(5)
O(2) C(12) 1.429(6)
O(3) C(3) 1.413(5)
O(3) C(34) 1.427(6)
O(4) C(4) 1.424(5)
O(4) C(34) 1.415(5)
O(5) C(1) 1.407(5)
O(5) C(5) 1.440(5)
O(6) C(6) 1.425(5)
O(7) C(7) 1.420(4)
O(1') C(1') 1.403(5)
O(1') C(12') 1.427(5)
O(2') C(2') 1.423(4)
O(2') C(12') 1.438(5)
O(3') C(3') 1.416(5)
O(3') C(31') 1.426(6)
O(4') C(1') 1.412(5)
O(4') C(4') 1.440(4)
O(5') C(5') 1.425(5)
C(1) C(2) 1.525(6)
C(2) C(3) 1.496(6)
C(3) C(4) 1.546(5)
C(4) C(5) 1.521(5)
C(5) C(6) 1.528(5)
C(6) C(7) 1.525(5)
C(7) C(5') 1.534(5)
C(12) C(13) 1.508(5)
C(12) C(14) 1.517(7)
C(34) C(35) 1.512(12)
C(34) C(36) 1.488(11)
C(1') C(2') 1.542(5)
C(2') C(3') 1.529(5)
C(3') C(4') 1.529(5)
C(4') C(5') 1.513(5)
C(12') C(13') 1.505(6)
C(12') C(14') 1.505(6)
C(31') C(32') 1.500(6)
C(32') C(33') 1.372(7)
C(32') C(37') 1.370(8)
C(33') C(34') 1.380(8)
C(34') C(35') 1.338(12)
C(35') C(36') 1.387(13)
C(36') C(37') 1.415(11)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139063149
