#------------------------------------------------------------------------------
#$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2011834.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_2011834
loop_
_publ_author_name
'Yoon, Il'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
Tritosylate of diethanolamine
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              321
_journal_page_last               322
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C25 H29 N O8 S3'
_chemical_formula_sum            'C25 H29 N O8 S3'
_chemical_formula_weight         567.67
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.3300(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3887(10)
_cell_length_b                   22.0576(19)
_cell_length_c                   11.7301(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2705.8(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.394
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_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               2011834
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
S1 .37323(6) .40954(3) .81419(6) .04859(18) Uani d . 1 . . S
S2 .07641(7) .61162(3) .96867(6) .05512(19) Uani d . 1 . . S
S3 -.18899(7) .38665(3) .49546(6) .0623(2) Uani d . 1 . . S
O1 -.06145(17) .36808(8) .60595(15) .0614(5) Uani d . 1 . . O
O2 .18674(18) .57087(8) .96467(16) .0636(5) Uani d . 1 . . O
O3 .45664(17) .46049(8) .84379(17) .0640(5) Uani d . 1 . . O
O4 .33576(18) .38053(8) .69667(15) .0644(5) Uani d . 1 . . O
O5 -.0241(2) .57494(9) .97176(19) .0791(6) Uani d . 1 . . O
O6 .1396(2) .65128(8) 1.06877(16) .0811(6) Uani d . 1 . . O
O7 -.26634(19) .33362(9) .47450(19) .0853(6) Uani d . 1 . . O
O8 -.1611(2) .41154(10) .39737(17) .0836(6) Uani d . 1 . . O
N .24073(17) .43264(8) .82231(17) .0471(5) Uani d . 1 . . N
C1 .0429(2) .41098(12) .6444(2) .0598(7) Uani d . 1 . . C
H1A .0119 .4515 .6439 .072 Uiso calc R 1 . . H
H1B .0874 .4093 .5900 .072 Uiso calc R 1 . . H
C2 .1302(2) .39234(11) .7747(2) .0500(6) Uani d . 1 . . C
H2A .0843 .3941 .8278 .060 Uiso calc R 1 . . H
H2B .1584 .3514 .7741 .060 Uiso calc R 1 . . H
C3 .2489(2) .47456(10) .9228(2) .0489(6) Uani d . 1 . . C
H3A .3340 .4906 .9614 .059 Uiso calc R 1 . . H
H3B .2296 .4534 .9848 .059 Uiso calc R 1 . . H
C4 .1552(3) .52530(12) .8695(2) .0671(8) Uani d . 1 . . C
H4A .1624 .5414 .7965 .081 Uiso calc R 1 . . H
H4B .0693 .5111 .8476 .081 Uiso calc R 1 . . H
C5 .4402(2) .35443(10) .9291(2) .0452(5) Uani d . 1 . . C
C6 .4132(3) .29397(12) .9028(3) .0668(8) Uani d . 1 . . C
H6 .3572 .2815 .8208 .080 Uiso calc R 1 . . H
C7 .4670(3) .25161(12) .9944(3) .0730(8) Uani d . 1 . . C
H7 .4473 .2095 .9753 .088 Uiso calc R 1 . . H
C8 .5484(2) .26772(12) 1.1131(2) .0577(7) Uani d . 1 . . C
C9 .5742(3) .32818(12) 1.1366(2) .0643(7) Uani d . 1 . . C
H9 .6311 .3405 1.2184 .077 Uiso calc R 1 . . H
C10 .5215(2) .37172(12) 1.0471(2) .0562(6) Uani d . 1 . . C
H10 .5409 .4138 1.0665 .067 Uiso calc R 1 . . H
C11 .6083(3) .22042(15) 1.2105(3) .0885(10) Uani d . 1 . . C
H11A .5784 .1811 1.1765 .106 Uiso calc R 1 . . H
H11B .5854 .2278 1.2797 .106 Uiso calc R 1 . . H
H11C .6997 .2221 1.2378 .106 Uiso calc R 1 . . H
C12 .0198(2) .65134(10) .8280(2) .0441(5) Uani d . 1 . . C
C13 -.0861(2) .63005(11) .7304(2) .0564(7) Uani d . 1 . . C
H13 -.1268 .5932 .7385 .068 Uiso calc R 1 . . H
C14 -.1328(3) .66221(12) .6213(2) .0605(7) Uani d . 1 . . C
H14 -.2066 .6472 .5534 .073 Uiso calc R 1 . . H
C15 -.0773(3) .71512(11) .6063(2) .0533(6) Uani d . 1 . . C
C16 .0292(3) .73507(11) .7055(2) .0606(7) Uani d . 1 . . C
H16 .0703 .7718 .6969 .073 Uiso calc R 1 . . H
C17 .0786(2) .70413(11) .8163(2) .0559(6) Uani d . 1 . . C
H17 .1527 .7191 .8842 .067 Uiso calc R 1 . . H
C18 -.1304(3) .74921(13) .4865(3) .0778(9) Uani d . 1 . . C
H18A -.0801 .7850 .4929 .093 Uiso calc R 1 . . H
H18B -.2173 .7606 .4688 .093 Uiso calc R 1 . . H
H18C -.1280 .7240 .4208 .093 Uiso calc R 1 . . H
C19 -.2501(2) .44420(11) .5588(2) .0517(6) Uani d . 1 . . C
C20 -.2557(3) .43598(12) .6741(2) .0597(7) Uani d . 1 . . C
H20 -.2214 .3999 .7215 .072 Uiso calc R 1 . . H
C21 -.3106(3) .48001(13) .7190(2) .0613(7) Uani d . 1 . . C
H21 -.3146 .4743 .7985 .074 Uiso calc R 1 . . H
C22 -.3604(2) .53219(12) .6537(2) .0556(6) Uani d . 1 . . C
C23 -.3551(2) .53909(12) .5378(2) .0566(7) Uani d . 1 . . C
H23 -.3910 .5747 .4896 .068 Uiso calc R 1 . . H
C24 -.2997(2) .49590(12) .4915(2) .0543(6) Uani d . 1 . . C
H24 -.2955 .5017 .4121 .065 Uiso calc R 1 . . H
C25 -.4185(3) .58014(14) .7057(3) .0791(9) Uani d . 1 . . C
H25A -.4140 .5676 .7857 .095 Uiso calc R 1 . . H
H25B -.5064 .5860 .6508 .095 Uiso calc R 1 . . H
H25C -.3725 .6175 .7139 .095 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
S1 .0483(3) .0542(4) .0458(3) .0090(3) .0214(3) .0081(3)
S2 .0721(4) .0486(4) .0493(4) .0125(3) .0289(3) .0048(3)
S3 .0580(4) .0741(5) .0430(4) .0003(4) .0073(3) -.0048(3)
O1 .0548(11) .0618(11) .0538(10) -.0011(9) .0069(8) .0014(8)
O2 .0683(12) .0601(11) .0549(10) .0180(9) .0163(9) -.0046(8)
O3 .0556(10) .0624(11) .0790(12) -.0030(9) .0320(9) .0159(9)
O4 .0719(12) .0822(13) .0418(10) .0207(10) .0255(9) .0042(9)
O5 .0896(15) .0773(13) .0860(14) -.0006(11) .0513(12) .0240(11)
O6 .1198(17) .0647(12) .0459(10) .0169(12) .0191(11) -.0078(9)
O7 .0759(14) .0760(13) .0819(14) -.0190(11) .0078(11) -.0256(11)
O8 .0899(15) .1155(17) .0463(11) .0188(13) .0280(10) .0076(10)
N .0425(11) .0484(11) .0477(11) .0084(9) .0151(9) -.0033(9)
C1 .0537(15) .0672(16) .0517(15) -.0017(13) .0135(12) .0063(13)
C2 .0474(14) .0523(14) .0474(13) .0020(12) .0158(11) .0018(11)
C3 .0521(14) .0464(13) .0449(13) .0056(11) .0158(11) -.0001(10)
C4 .083(2) .0641(17) .0469(15) .0216(15) .0177(14) -.0047(13)
C5 .0433(13) .0484(14) .0452(13) .0054(11) .0188(11) .0010(10)
C6 .0675(18) .0529(16) .0624(17) .0056(14) .0072(14) -.0048(13)
C7 .0749(19) .0446(15) .083(2) .0033(14) .0141(16) .0070(14)
C8 .0538(16) .0602(17) .0617(16) .0151(13) .0257(13) .0152(13)
C9 .0681(18) .0662(18) .0460(14) .0089(15) .0093(13) .0023(13)
C10 .0584(16) .0532(15) .0483(14) .0011(12) .0119(12) -.0018(12)
C11 .088(2) .085(2) .093(2) .0257(18) .0356(19) .0404(18)
C12 .0516(14) .0405(13) .0448(13) .0033(11) .0239(11) -.0004(10)
C13 .0571(16) .0478(14) .0611(16) -.0113(12) .0201(13) .0048(12)
C14 .0570(16) .0595(16) .0551(15) -.0106(13) .0116(13) .0017(13)
C15 .0599(15) .0533(14) .0473(14) -.0027(13) .0219(12) .0038(12)
C16 .0657(17) .0510(15) .0636(17) -.0150(13) .0240(14) .0052(13)
C17 .0585(15) .0515(15) .0527(15) -.0089(12) .0167(12) -.0028(12)
C18 .088(2) .077(2) .0593(17) -.0085(18) .0198(15) .0128(15)
C19 .0461(13) .0628(16) .0386(13) -.0090(12) .0089(10) .0023(11)
C20 .0645(17) .0652(17) .0432(14) -.0005(14) .0148(12) .0133(12)
C21 .0645(17) .0751(18) .0443(14) -.0062(15) .0217(13) .0033(14)
C22 .0418(13) .0666(17) .0547(15) -.0102(12) .0152(12) -.0032(13)
C23 .0501(14) .0583(16) .0526(15) -.0070(12) .0108(12) .0087(12)
C24 .0551(15) .0628(16) .0403(13) -.0089(13) .0140(11) .0080(12)
C25 .0664(19) .091(2) .078(2) -.0045(17) .0270(16) -.0083(17)
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
S1 O3 . 1.4228(18) ?
S1 O4 . 1.4234(18) ?
S1 N . 1.6307(19) ?
S1 C5 . 1.750(2) ?
S2 O6 . 1.4117(18) ?
S2 O5 . 1.414(2) ?
S2 O2 . 1.5606(18) ?
S2 C12 . 1.750(2) ?
S3 O8 . 1.420(2) ?
S3 O7 . 1.426(2) ?
S3 O1 . 1.5704(18) ?
S3 C19 . 1.749(3) ?
O1 C1 . 1.445(3) ?
O2 C4 . 1.438(3) ?
N C2 . 1.459(3) ?
N C3 . 1.472(3) ?
C1 C2 . 1.513(3) ?
C3 C4 . 1.502(3) ?
C5 C6 . 1.376(3) ?
C5 C10 . 1.379(3) ?
C6 C7 . 1.372(4) ?
C7 C8 . 1.379(4) ?
C8 C9 . 1.370(4) ?
C8 C11 . 1.498(3) ?
C9 C10 . 1.373(3) ?
C12 C13 . 1.375(3) ?
C12 C17 . 1.377(3) ?
C13 C14 . 1.373(3) ?
C14 C15 . 1.371(3) ?
C15 C16 . 1.379(4) ?
C15 C18 . 1.494(3) ?
C16 C17 . 1.376(3) ?
C19 C24 . 1.374(3) ?
C19 C20 . 1.390(3) ?
C20 C21 . 1.369(4) ?
C21 C22 . 1.374(4) ?
C22 C23 . 1.392(3) ?
C22 C25 . 1.500(4) ?
C23 C24 . 1.368(4) ?