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#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000329.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_2000329
loop_
_publ_author_name
'Lynch, V. M.'
'Lee, W.-C.'
'Martin, S. F.'
'Davis, B. E.'
_publ_section_title
;
 Structure of a fully protected seco-erythronolide B acid derivative
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1117
_journal_page_last               1120
_journal_paper_doi               10.1107/S0108270190012008
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C38 H56 N2 O9'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.797(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.7302(12)
_cell_length_b                   15.597(2)
_cell_length_c                   14.463(2)
_cell_volume                     1904.0(5)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.7107
_exptl_absorpt_coefficient_mu    .07893
_exptl_crystal_density_diffrn    1.19
_exptl_crystal_F_000             740
_cod_data_source_file            st0470.cif
_cod_data_source_block           st0470a
_cod_original_cell_volume        1904.1(4)
_cod_original_sg_symbol_H-M      P21
_cod_original_formula_sum        C38H56N2O9
_cod_database_code               2000329
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .7245(4) 1.0995(2) .6967(2) .0622(12)
C2 .6189(3) 1.0930(2) .7462(2) .0479(9)
C3 .6493(3) 1.0665(2) .8498(2) .0399(8)
C4 .5670(3) .98045(15) .85469(15) .0331(7)
C5 .3869(3) .97592(14) .8122(2) .0333(7)
C6 .3339(3) .88264(14) .81719(14) .0316(7)
C7 .1801(2) .84912(13) .74952(14) .0309(7)
C8 .2059(3) .81927(15) .65442(15) .0309(7)
C9 .0598(2) .77845(15) .58457(14) .0331(7)
C10 .1078(3) .69390(15) .5465(2) .0370(7)
C11 .1484(3) .62101(14) .6177(2) .0338(7)
C12 -.0044(2) .58969(15) .63804(15) .0334(7)
C13 .0075(3) .51398(15) .7064(2) .0368(8)
C14 -.1509(3) .4957(2) .7296(2) .0450(9)
C15 -.1563(4) .4115(2) .7820(2) .0598(12)
C16 -.1338(4) .3322(2) .7287(3) .0671(13)
C17 .8248(3) 1.0613(2) .9009(2) .0503(9)
O18 .5960(2) .95666(10) .95660(10) .0351(5)
C19 .6586(3) .8802(2) .98143(15) .0364(7)
O20 .7221(2) .83355(12) .93705(12) .0518(6)
N21 .6438(2) .85876(13) 1.07328(12) .0388(6)
C22 .5445(3) .8942(2) 1.1221(2) .0515(10)
N23 .5572(3) .8567(2) 1.2042(2) .0676(10)
C24 .6699(4) .7931(2) 1.2083(2) .0665(12)
C25 .7235(3) .7926(2) 1.1295(2) .0541(10)
C26 .2991(3) 1.0416(2) .8585(2) .0477(9)
O27 .3095(2) .86427(10) .90943(10) .0416(5)
C28 .2346(3) .7823(2) .9014(2) .0432(8)
O29 .1537(2) .77310(11) .80187(10) .0387(5)
C30 .1169(5) .7827(3) .9618(2) .0689(13)
C31 .3594(4) .7127(2) .9293(2) .0552(10)
C32 .0388(3) .9086(2) .7375(2) .0452(9)
C33 -.0133(4) .8409(2) .5039(2) .0559(10)
O34 -.0186(2) .66622(12) .46321(10) .0496(6)
C35 -.1194(3) .6030(2) .4659(2) .0440(8)
O36 -.1129(2) .56202(11) .54783(11) .0437(5)
O37 -.2161(2) .58237(13) .39407(12) .0602(7)
C38 .2414(3) .5508(2) .5827(2) .0496(10)
C39 .1364(4) .5313(2) .7978(2) .0524(10)
O40 -.1779(2) .56568(13) .78912(11) .0535(6)
C41 -.3380(4) .5866(3) .7785(3) .0670(13)
O42 -.3977(2) .63977(13) .69905(14) .0610(7)
C43 -.3335(3) .7243(2) .7103(2) .0503(10)
C44 -.3847(2) .7710(2) .6170(2) .0395(8)
C45 -.4103(3) .7283(2) .5300(2) .0488(10)
C46 -.4539(3) .7735(2) .4449(2) .0560(10)
C47 -.4731(3) .8611(2) .4448(2) .0558(10)
C48 -.4496(3) .9041(2) .5305(2) .0509(10)
C49 -.4054(3) .8594(2) .6149(2) .0434(9)
H1A .847(4) 1.086(2) .730(2) .088(11)
H1B .699(3) 1.114(2) .630(2) .074(9)
H2 .515(3) 1.103(2) .719(2) .055(8)
H3 .597(3) 1.108(2) .877(2) .044(7)
H4 .619(2) .9370(13) .8262(13) .018(5)
H5 .367(3) .988(2) .745(2) .037(6)
H6 .424(2) .8441(13) .8079(13) .021(5)
H8A .241(2) .8688(15) .625(2) .031(5)
H8B .294(2) .7804(15) .6682(14) .025(5)
H9 -.022(2) .7650(14) .6188(14) .027(5)
H10 .194(3) .7057(14) .5193(15) .032(6)
H11 .213(3) .6428(14) .672(2) .028(5)
H12 -.048(2) .6364(14) .6608(13) .018(5)
H13 .032(2) .464(2) .675(2) .028(5)
H14 -.235(3) .4967(15) .669(2) .035(6)
H15A -.082(4) .414(2) .842(2) .071(9)
H15B -.257(4) .408(2) .797(2) .059(8)
H16A -.024(4) .326(2) .716(2) .067(9)
H16B -.208(4) .333(2) .664(2) .076(9)
H16C -.155(4) .286(3) .768(3) .093(11)
H17A .878(3) 1.112(2) .894(2) .046(7)
H17B .841(3) 1.044(2) .971(2) .057(7)
H17C .872(3) 1.012(2) .873(2) .065(8)
H22 .471(3) .943(2) 1.095(2) .048(7)
H24 .703(4) .760(2) 1.257(2) .080(10)
H25 .796(3) .755(2) 1.109(2) .055(8)
H26A .190(4) 1.049(2) .824(2) .081(9)
H26B .307(3) 1.029(2) .922(2) .071(8)
H26C .343(4) 1.101(2) .856(2) .088(10)
H30A .063(3) .732(2) .953(2) .058(8)
H30B .170(3) .793(2) 1.030(2) .063(8)
H30C .029(4) .830(2) .938(2) .079(10)
H31A .436(4) .717(2) .886(2) .087(11)
H31B .424(3) .719(2) .992(2) .058(8)
H31C .313(3) .661(2) .924(2) .054(7)
H32A .025(3) .927(2) .802(2) .052(7)
H32B .053(3) .960(2) .704(2) .047(7)
H32C -.057(3) .883(2) .704(2) .046(7)
H33A -.110(4) .818(2) .461(2) .083(10)
H33B -.036(4) .897(3) .530(2) .082(10)
H33C .069(4) .849(2) .465(2) .068(9)
H38A .342(4) .576(2) .575(2) .064(8)
H38B .270(3) .506(2) .627(2) .049(8)
H38C .182(4) .529(2) .515(2) .071(9)
H39A .135(4) .485(2) .843(3) .086(10)
H39B .115(3) .586(2) .827(2) .065(9)
H39C .238(3) .534(2) .788(2) .051(7)
H41A -.408(4) .539(3) .771(2) .088(12)
H41B -.332(4) .618(2) .840(2) .072(9)
H43A -.217(3) .7193(15) .731(2) .041(6)
H43B -.366(3) .751(2) .755(2) .052(8)
H45 -.394(3) .665(2) .530(2) .049(7)
H46 -.473(4) .742(2) .387(2) .075(9)
H47 -.501(3) .889(2) .385(2) .053(7)
H48 -.469(4) .969(3) .529(2) .092(11)
H49 -.386(3) .889(2) .675(2) .057(8)
