#------------------------------------------------------------------------------
#$Date: 2022-02-17 14:51:40 +0200 (Thu, 17 Feb 2022) $
#$Revision: 273005 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020454.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_4020454
loop_
_publ_author_name
'Pham, Tien Q.'
'Pyne, Stephen G.'
'Skelton, Brian W.'
'White, Allan H.'
_publ_section_title
;
 Synthesis of Carbocyclic Hydantocidins via Regioselective and
 Diastereoselective Phosphine-Catalyzed [3 + 2]-Cycloadditions
 to 5-Methylenehydantoins
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   16
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6369
_journal_page_last               6377
_journal_paper_doi               10.1021/jo050827h
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C27 H32 N2 O6, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C29 H36 N2 O7'
_chemical_formula_weight         524.61
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   12.689(2)
_cell_length_b                   16.874(2)
_cell_length_c                   26.230(4)
_cell_measurement_temperature    150(2)
_cell_volume                     5616.2(14)
_exptl_crystal_density_diffrn    1.241
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-08
;
_cod_database_code               4020454
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +x,+y,+z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 .77852(15) .57868(11) .69173(7) .0233(8) Uani ? ? 1.00000 ? ?
N12 .88457(13) .58943(10) .71264(6) .0252(8) Uani ? ? 1.00000 ? ?
C120 .96308(16) .64607(13) .69502(8) .0267(9) Uani ? ? 1.00000 ? ?
C121 .98483(17) .71371(12) .73164(8) .0267(9) Uani ? ? 1.00000 ? ?
C122 1.0813(2) .75288(15) .72856(9) .0375(12) Uani ? ? 1.00000 ? ?
C123 1.1043(2) .81729(16) .75974(11) .0467(14) Uani ? ? 1.00000 ? ?
C124 1.0303(3) .84270(17) .79487(11) .0487(15) Uani ? ? 1.00000 ? ?
C125 .9353(2) .80331(17) .79922(10) .0432(13) Uani ? ? 1.00000 ? ?
C126 .91279(18) .73907(14) .76779(9) .0328(11) Uani ? ? 1.00000 ? ?
C13 .89814(16) .54998(12) .75726(8) .0272(9) Uani ? ? 1.00000 ? ?
O13 .97999(12) .54749(10) .78268(6) .0335(8) Uani ? ? 1.00000 ? ?
N14 .80707(14) .51271(11) .76994(7) .0313(9) Uani ? ? 1.00000 ? ?
C140 .79048(18) .47513(14) .81950(9) .0317(10) Uani ? ? 1.00000 ? ?
C141 .75151(17) .53237(14) .85935(8) .0314(10) Uani ? ? 1.00000 ? ?
C142 .64593(19) .53457(16) .87389(9) .0364(11) Uani ? ? 1.00000 ? ?
C143 .6107(2) .58933(17) .90949(10) .0427(13) Uani ? ? 1.00000 ? ?
C144 .6796(2) .64214(16) .93131(10) .0448(14) Uani ? ? 1.00000 ? ?
C145 .7849(3) .64048(17) .91755(12) .0507(16) Uani ? ? 1.00000 ? ?
C146 .8207(2) .58613(17) .88157(12) .0453(14) Uani ? ? 1.00000 ? ?
C15 .72257(15) .52830(12) .73469(8) .0259(9) Uani ? ? 1.00000 ? ?
O15 .68176(13) .45529(9) .71795(7) .0326(8) Uani ? ? 1.00000 ? ?
C16 .71784(16) .65502(11) .68010(8) .0243(9) Uani ? ? 1.00000 ? ?
C17 .62416(15) .62391(12) .64933(8) .0248(9) Uani ? ? 1.00000 ? ?
C171 .56563(17) .68572(12) .61905(8) .0279(9) Uani ? ? 1.00000 ? ?
O171 .58685(13) .75491(9) .61647(6) .0357(8) Uani ? ? 1.00000 ? ?
O172 .48306(13) .65236(10) .59477(6) .0349(8) Uani ? ? 1.00000 ? ?
C172 .4232(2) .70434(16) .56192(10) .0389(12) Uani ? ? 1.00000 ? ?
C173 .3451(2) .6531(2) .53347(12) .0510(16) Uani ? ? 1.00000 ? ?
C18 .67231(17) .55943(12) .61431(8) .0282(10) Uani ? ? 1.00000 ? ?
O18 .70479(15) .59591(10) .56759(6) .0400(9) Uani ? ? 1.00000 ? ?
C19 .77588(16) .53397(12) .64044(8) .0261(9) Uani ? ? 1.00000 ? ?
O19 .85681(13) .56361(10) .60752(6) .0355(8) Uani ? ? 1.00000 ? ?
C110 .8111(2) .57321(14) .55790(9) .0366(11) Uani ? ? 1.00000 ? ?
C1101 .8130(2) .49649(17) .52795(10) .0420(14) Uani ? ? 1.00000 ? ?
C1102 .8673(4) .6402(2) .53149(12) .060(2) Uani ? ? 1.00000 ? ?
C21 .71835(15) .95920(11) .70633(7) .0223(8) Uani ? ? 1.00000 ? ?
N22 .61240(12) .94726(10) .72733(6) .0241(7) Uani ? ? 1.00000 ? ?
C220 .53362(16) .89210(12) .70755(8) .0255(9) Uani ? ? 1.00000 ? ?
C221 .52153(16) .81600(12) .73771(8) .0258(9) Uani ? ? 1.00000 ? ?
C222 .4343(2) .76859(14) .72730(10) .0361(11) Uani ? ? 1.00000 ? ?
C223 .4189(2) .69710(15) .75328(11) .0444(14) Uani ? ? 1.00000 ? ?
C224 .4905(2) .67281(15) .78950(10) .0423(13) Uani ? ? 1.00000 ? ?
C225 .5770(2) .71965(14) .80060(9) .0367(12) Uani ? ? 1.00000 ? ?
C226 .59231(17) .79145(13) .77487(8) .0295(10) Uani ? ? 1.00000 ? ?
C23 .60189(15) .97924(12) .77452(8) .0257(9) Uani ? ? 1.00000 ? ?
O23 .52151(12) .97740(9) .80111(6) .0311(7) Uani ? ? 1.00000 ? ?
N24 .69412(14) 1.01337(11) .78858(7) .0301(9) Uani ? ? 1.00000 ? ?
C240 .71479(19) 1.04297(14) .83952(9) .0330(11) Uani ? ? 1.00000 ? ?
C241 .76660(18) .98096(14) .87284(8) .0330(11) Uani ? ? 1.00000 ? ?
C242 .8731(2) .98439(16) .88534(9) .0384(12) Uani ? ? 1.00000 ? ?
C243 .9206(3) .92445(18) .91352(10) .0475(15) Uani ? ? 1.00000 ? ?
C244 .8615(3) .86013(19) .92990(10) .0527(16) Uani ? ? 1.00000 ? ?
C245 .7558(3) .85602(18) .91798(11) .0538(17) Uani ? ? 1.00000 ? ?
C246 .7078(2) .91584(16) .88960(10) .0443(14) Uani ? ? 1.00000 ? ?
C25 .77759(15) 1.00114(11) .75177(8) .0254(9) Uani ? ? 1.00000 ? ?
O25 .82050(13) 1.07530(9) .73994(7) .0337(8) Uani ? ? 1.00000 ? ?
C26 .77519(16) .88375(12) .68878(8) .0253(9) Uani ? ? 1.00000 ? ?
C27 .86934(15) .91756(12) .65974(8) .0264(9) Uani ? ? 1.00000 ? ?
C271 .92251(16) .85872(14) .62469(8) .0320(10) Uani ? ? 1.00000 ? ?
O271 .89501(15) .79262(10) .61698(7) .0434(10) Uani ? ? 1.00000 ? ?
O272 1.00685(19) .8964(2) .60032(13) .0369(14) Uani ? ? .789(8) ? ?
C272 1.0621(3) .8491(3) .56269(15) .044(2) Uani ? ? .789(8) ? ?
C273 1.1477(4) .8030(4) .58544(19) .088(4) Uani ? ? .789(8) ? ?
O272' 1.0090(9) .8738(6) .6134(4) .030(2) Uiso ? ? .211(8) ? ?
C272' 1.0665(10) .8175(8) .5796(5) .032(3) Uiso ? ? .211(8) ? ?
C273' 1.1555(12) .8618(9) .5552(6) .053(4) Uiso ? ? .211(8) ? ?
C28 .82372(16) .98815(13) .62991(9) .0296(10) Uani ? ? 1.00000 ? ?
O28 .78695(13) .96080(11) .58157(6) .0385(8) Uani ? ? 1.00000 ? ?
C29 .72184(16) 1.01259(12) .65868(8) .0256(9) Uani ? ? 1.00000 ? ?
O29 .63872(11) .99226(9) .62441(6) .0295(7) Uani ? ? 1.00000 ? ?
C210 .68363(19) .99187(16) .57427(9) .0370(11) Uani ? ? 1.00000 ? ?
C2101 .6913(2) 1.0757(2) .55298(13) .0535(17) Uani ? ? 1.00000 ? ?
C2102 .6200(3) .9361(2) .54197(11) .0526(17) Uani ? ? 1.00000 ? ?
C01 .4979(3) .4412(3) .50368(16) .085(3) Uani ? ? 1.00000 ? ?
O01 .4928(4) .2999(2) .50769(15) .142(3) Uani ? ? 1.00000 ? ?
C02 .5205(3) .3619(3) .52436(18) .081(3) Uani ? ? 1.00000 ? ?
O02 .5776(3) .36725(15) .56748(13) .088(2) Uani ? ? 1.00000 ? ?
C03 .6063(6) .2920(3) .5903(3) .151(6) Uani ? ? 1.00000 ? ?
C04 .6895(8) .2989(3) .6219(3) .170(6) Uani ? ? 1.00000 ? ?
H120a .9359(18) .6643(13) .6624(9) .020(5) Uiso ? ? 1.00000 ? ?
H120b 1.027(2) .6162(15) .6895(9) .029(6) Uiso ? ? 1.00000 ? ?
H122 1.132(3) .7319(18) .7049(11) .050(8) Uiso ? ? 1.00000 ? ?
H123 1.170(2) .8449(17) .7565(11) .047(8) Uiso ? ? 1.00000 ? ?
H124 1.042(3) .889(2) .8148(12) .058(9) Uiso ? ? 1.00000 ? ?
H125 .885(2) .8182(18) .8235(12) .049(8) Uiso ? ? 1.00000 ? ?
H126 .845(2) .7080(16) .7706(10) .038(7) Uiso ? ? 1.00000 ? ?
H140a .851(2) .4517(16) .8296(11) .041(7) Uiso ? ? 1.00000 ? ?
H140b .744(2) .4322(17) .8154(10) .038(7) Uiso ? ? 1.00000 ? ?
H142 .599(2) .5000(17) .8561(11) .042(8) Uiso ? ? 1.00000 ? ?
H143 .525(3) .590(2) .9164(13) .063(10) Uiso ? ? 1.00000 ? ?
H144 .659(3) .680(2) .9552(12) .058(9) Uiso ? ? 1.00000 ? ?
H145 .832(3) .678(2) .9298(12) .057(9) Uiso ? ? 1.00000 ? ?
H146 .887(3) .583(2) .8714(12) .056(9) Uiso ? ? 1.00000 ? ?
H15 .664(2) .5612(14) .7521(9) .032(7) Uiso ? ? 1.00000 ? ?
H15O .617(2) .4590(16) .7136(10) .037(7) Uiso ? ? 1.00000 ? ?
H16a .759(2) .6898(15) .6593(9) .028(6) Uiso ? ? 1.00000 ? ?
H16b .6990(18) .6807(13) .7121(9) .022(6) Uiso ? ? 1.00000 ? ?
H17 .5751(18) .5998(14) .6718(9) .022(6) Uiso ? ? 1.00000 ? ?
H172a .465(3) .7335(19) .5394(12) .057(9) Uiso ? ? 1.00000 ? ?
H172b .390(2) .7431(17) .5825(11) .041(7) Uiso ? ? 1.00000 ? ?
H173a .308(3) .683(2) .5111(14) .070(11) Uiso ? ? 1.00000 ? ?
H173b .290(3) .627(2) .5550(15) .083(12) Uiso ? ? 1.00000 ? ?
H173c .379(3) .609(2) .5102(12) .058(9) Uiso ? ? 1.00000 ? ?
H18 .625(2) .5154(17) .6089(10) .041(7) Uiso ? ? 1.00000 ? ?
H19 .7826(18) .4794(14) .6430(8) .020(5) Uiso ? ? 1.00000 ? ?
H1101a .788(2) .4532(18) .5462(11) .043(8) Uiso ? ? 1.00000 ? ?
H1101b .883(3) .4840(18) .5242(12) .049(8) Uiso ? ? 1.00000 ? ?
H1101c .784(3) .505(2) .4932(12) .059(9) Uiso ? ? 1.00000 ? ?
H1102a .858(3) .687(2) .5494(14) .067(10) Uiso ? ? 1.00000 ? ?
H1102b .842(3) .644(2) .4970(13) .062(10) Uiso ? ? 1.00000 ? ?
H1102c .941(4) .623(3) .5321(18) .109(17) Uiso ? ? 1.00000 ? ?
H220a .5540(18) .8799(13) .6724(9) .021(5) Uiso ? ? 1.00000 ? ?
H220b .462(2) .9220(15) .7083(9) .030(6) Uiso ? ? 1.00000 ? ?
H222 .387(2) .7835(17) .7026(11) .045(8) Uiso ? ? 1.00000 ? ?
H223 .360(3) .6662(19) .7447(12) .055(9) Uiso ? ? 1.00000 ? ?
H224 .473(3) .628(2) .8070(12) .053(9) Uiso ? ? 1.00000 ? ?
H225 .628(2) .7075(17) .8266(11) .048(8) Uiso ? ? 1.00000 ? ?
H226 .655(2) .8231(15) .7818(9) .031(6) Uiso ? ? 1.00000 ? ?
H240a .651(2) 1.0570(16) .8533(10) .040(7) Uiso ? ? 1.00000 ? ?
H240b .761(2) 1.0926(15) .8368(9) .033(7) Uiso ? ? 1.00000 ? ?
H242 .921(2) 1.0313(18) .8745(11) .052(8) Uiso ? ? 1.00000 ? ?
H243 .999(3) .926(2) .9190(12) .060(10) Uiso ? ? 1.00000 ? ?
H244 .890(3) .811(2) .9500(14) .072(11) Uiso ? ? 1.00000 ? ?
H245 .723(3) .808(2) .9280(14) .070(11) Uiso ? ? 1.00000 ? ?
H246 .628(3) .9156(18) .8796(12) .053(9) Uiso ? ? 1.00000 ? ?
H25 .8356(18) .9673(13) .7666(8) .018(5) Uiso ? ? 1.00000 ? ?
H25O .884(3) 1.067(2) .7341(13) .057(10) Uiso ? ? 1.00000 ? ?
H26a .736(2) .8562(15) .6647(9) .030(6) Uiso ? ? 1.00000 ? ?
H26b .793(2) .8500(14) .7178(9) .029(6) Uiso ? ? 1.00000 ? ?
H27 .917(2) .9360(14) .6841(9) .027(6) Uiso ? ? 1.00000 ? ?
H272a 1.09010 .88314 .53693 .05800 Uiso ? ? .789(8) ? ?
H272b 1.01292 .81352 .54683 .05800 Uiso ? ? .789(8) ? ?
H273a 1.18267 .77231 .55993 .13300 Uiso ? ? .789(8) ? ?
H273b 1.12031 .76816 .61073 .13300 Uiso ? ? .789(8) ? ?
H273c 1.19749 .83778 .60083 .13300 Uiso ? ? .789(8) ? ?
H272'a 1.02067 .79448 .55560 .04000 Uiso ? ? .211(8) ? ?
H272'b 1.09580 .77436 .60043 .04000 Uiso ? ? .211(8) ? ?
H273'a 1.19519 .82983 .53274 .08300 Uiso ? ? .211(8) ? ?
H273'b 1.20119 .88547 .57973 .08300 Uiso ? ? .211(8) ? ?
H273'c 1.12606 .90559 .53490 .08300 Uiso ? ? .211(8) ? ?
H28 .873(2) 1.0298(15) .6232(9) .029(6) Uiso ? ? 1.00000 ? ?
H29 .721(2) 1.0663(15) .6653(9) .026(6) Uiso ? ? 1.00000 ? ?
H2101a .732(3) 1.110(3) .5765(16) .087(14) Uiso ? ? 1.00000 ? ?
H2101b .625(3) 1.0996(19) .5455(12) .054(9) Uiso ? ? 1.00000 ? ?
H2101c .726(3) 1.074(2) .5207(15) .081(12) Uiso ? ? 1.00000 ? ?
H2102a .624(3) .887(2) .5518(14) .069(12) Uiso ? ? 1.00000 ? ?
H2102b .654(3) .934(2) .5066(13) .063(10) Uiso ? ? 1.00000 ? ?
H2102c .546(3) .9544(18) .5407(11) .048(8) Uiso ? ? 1.00000 ? ?
H01a .46331 .43818 .47112 .12600 Uiso ? ? 1.00000 ? ?
H01b .45302 .47015 .52638 .12600 Uiso ? ? 1.00000 ? ?
H01c .56197 .47063 .49954 .12600 Uiso ? ? 1.00000 ? ?
H03a .54741 .27267 .61050 .19500 Uiso ? ? 1.00000 ? ?
H03b .62265 .25448 .56538 .19500 Uiso ? ? 1.00000 ? ?
H04a .70900 .24818 .63508 .22200 Uiso ? ? 1.00000 ? ?
H04b .67096 .33217 .65057 .22200 Uiso ? ? 1.00000 ? ?
H04c .74646 .32168 .60455 .22200 Uiso ? ? 1.00000 ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C11 N12 . . 1.464(3) ?
C11 C15 . . 1.580(3) ?
C11 C16 . . 1.531(3) ?
C11 C19 . . 1.543(3) ?
N12 C120 . . 1.456(3) ?
N12 C13 . . 1.357(3) ?
C120 C121 . . 1.517(3) ?
C120 H120a . . .97(2) ?
C120 H120b . . .97(3) ?
C121 C122 . . 1.393(3) ?
C121 C126 . . 1.385(3) ?
C122 C123 . . 1.391(4) ?
C122 H122 . . .96(3) ?
C123 C124 . . 1.384(4) ?
C123 H123 . . .96(3) ?
C124 C125 . . 1.381(4) ?
C124 H124 . . .95(3) ?
C125 C126 . . 1.391(4) ?
C125 H125 . . .94(3) ?
C126 H126 . . 1.01(3) ?
C13 O13 . . 1.235(3) ?
C13 N14 . . 1.357(3) ?
N14 C140 . . 1.462(3) ?
N14 C15 . . 1.440(3) ?
C140 C141 . . 1.507(3) ?
C140 H140a . . .91(3) ?
C140 H140b . . .94(3) ?
C141 C142 . . 1.393(3) ?
C141 C146 . . 1.391(4) ?
C142 C143 . . 1.388(4) ?
C142 H142 . . .96(3) ?
C143 C144 . . 1.373(4) ?
C143 H143 . . 1.10(4) ?
C144 C145 . . 1.384(4) ?
C144 H144 . . .93(3) ?
C145 C146 . . 1.392(4) ?
C145 H145 . . .93(3) ?
C146 H146 . . .89(3) ?
C15 O15 . . 1.407(3) ?
C15 H15 . . 1.03(3) ?
O15 H15O . . .83(3) ?
C16 C17 . . 1.530(3) ?
C16 H16a . . .95(2) ?
C16 H16b . . .97(2) ?
C17 C171 . . 1.507(3) ?
C17 C18 . . 1.549(3) ?
C17 H17 . . .95(2) ?
C171 O171 . . 1.200(3) ?
C171 O172 . . 1.349(3) ?
O172 C172 . . 1.445(3) ?
C172 C173 . . 1.512(4) ?
C172 H172a . . .94(3) ?
C172 H172b . . .95(3) ?
C173 H173a . . .91(4) ?
C173 H173b . . 1.00(4) ?
C173 H173c . . 1.06(3) ?
C18 O18 . . 1.432(3) ?
C18 C19 . . 1.543(3) ?
C18 H18 . . .97(3) ?
O18 C110 . . 1.426(3) ?
C19 O19 . . 1.432(3) ?
C19 H19 . . .93(2) ?
O19 C110 . . 1.434(3) ?
C110 C1101 . . 1.515(4) ?
C110 C1102 . . 1.504(4) ?
C1101 H1101a . . .93(3) ?
C1101 H1101b . . .92(3) ?
C1101 H1101c . . .99(3) ?
C1102 H1102a . . .93(4) ?
C1102 H1102b . . .96(3) ?
C1102 H1102c . . .98(5) ?
C21 N22 . . 1.467(2) ?
C21 C25 . . 1.577(3) ?
C21 C26 . . 1.534(3) ?
C21 C29 . . 1.541(3) ?
N22 C220 . . 1.461(3) ?
N22 C23 . . 1.357(3) ?
C220 C221 . . 1.516(3) ?
C220 H220a . . .98(2) ?
C220 H220b . . 1.04(3) ?
C221 C222 . . 1.392(3) ?
C221 C226 . . 1.389(3) ?
C222 C223 . . 1.399(4) ?
C222 H222 . . .92(3) ?
C223 C224 . . 1.377(4) ?
C223 H223 . . .94(3) ?
C224 C225 . . 1.383(4) ?
C224 H224 . . .92(3) ?
C225 C226 . . 1.400(3) ?
C225 H225 . . .97(3) ?
C226 H226 . . .98(3) ?
C23 O23 . . 1.236(2) ?
C23 N24 . . 1.356(3) ?
N24 C240 . . 1.450(3) ?
N24 C25 . . 1.448(3) ?
C240 C241 . . 1.514(3) ?
C240 H240a . . .92(3) ?
C240 H240b . . 1.02(3) ?
C241 C242 . . 1.391(3) ?
C241 C246 . . 1.399(4) ?
C242 C243 . . 1.390(4) ?
C242 H242 . . 1.04(3) ?
C243 C244 . . 1.387(4) ?
C243 H243 . . 1.00(3) ?
C244 C245 . . 1.379(5) ?
C244 H244 . . 1.05(4) ?
C245 C246 . . 1.394(4) ?
C245 H245 . . .95(4) ?
C246 H246 . . 1.04(3) ?
C25 O25 . . 1.400(3) ?
C25 H25 . . 1.01(2) ?
O25 H25O . . .84(4) ?
C26 C27 . . 1.527(3) ?
C26 H26a . . .93(3) ?
C26 H26b . . .98(2) ?
C27 C271 . . 1.512(3) ?
C27 C28 . . 1.538(3) ?
C27 H27 . . .93(2) ?
C271 O271 . . 1.186(3) ?
C271 O272 . . 1.400(4) ?
C271 O272' . . 1.166(11) ?
O272 C272 . . 1.450(5) ?
C272 C273 . . 1.463(7) ?
C272 H272a . . .956 ?
C272 H272b . . .961 ?
C273 H273a . . .956 ?
C273 H273b . . .953 ?
C273 H273c . . .951 ?
O272' C272' . . 1.490(17) ?
C272' C273' . . 1.50(2) ?
C272' H272'a . . .941 ?
C272' H272'b . . .983 ?
C273' H273'a . . .943 ?
C273' H273'b . . .955 ?
C273' H273'c . . .984 ?
C28 O28 . . 1.428(3) ?
C28 C29 . . 1.553(3) ?
C28 H28 . . .95(3) ?
O28 C210 . . 1.425(3) ?
C29 O29 . . 1.428(2) ?
C29 H29 . . .92(2) ?
O29 C210 . . 1.433(3) ?
C210 C2101 . . 1.524(4) ?
C210 C2102 . . 1.502(4) ?
C2101 H2101a . . .99(4) ?
C2101 H2101b . . .95(3) ?
C2101 H2101c . . .96(4) ?
C2102 H2102a . . .87(4) ?
C2102 H2102b . . 1.02(3) ?
C2102 H2102c . . .98(3) ?
C01 C02 . . 1.471(7) ?
C01 H01a . . .962 ?
C01 H01b . . .958 ?
C01 H01c . . .959 ?
O01 C02 . . 1.187(6) ?
C02 O02 . . 1.346(6) ?
O02 C03 . . 1.450(7) ?
C03 C04 . . 1.347(12) ?
C03 H03a . . .972 ?
C03 H03b . . .934 ?
C04 H04a . . .957 ?
C04 H04b . . .967 ?
C04 H04c . . .937 ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-02-17T14:50:00+02:00
'Updated bibliographic information.'
