#------------------------------------------------------------------------------
#$Date: 2018-06-13 23:43:27 +0300 (Wed, 13 Jun 2018) $
#$Revision: 208347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/02/2000294.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_2000294
loop_
_publ_author_name
'Driessen, R. A. J.'
'Fraanje, J.'
_publ_section_title
;Structure of methyl
 (4aS,5R,7aR,11aR,12aS)-2-benzyl-2,3,4,4a,5,6,7,7a,8,10,11a,12-dodecahydro-7,7-(ethylenedioxy)-1,9-dioxooxazolo[3',4':1,2]pyrrolo[5,4-i]isoquinoline-5-carboxylate
 toluene (2/1)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1554
_journal_page_last               1557
_journal_paper_doi               10.1107/S0108270191000653
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C27 H32 N2 O7'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_cell_angle_alpha                104.410(10)
_cell_angle_beta                 102.020(10)
_cell_angle_gamma                89.370(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0760(10)
_cell_length_b                   11.3140(10)
_cell_length_c                   12.1550(10)
_cell_volume                     1441.6(2)
_diffrn_radiation_type           cu
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    .655
_exptl_crystal_density_diffrn    1.16
_exptl_crystal_F_000             534
_cod_data_source_file            mu0231.cif
_cod_data_source_block           mu0231a
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-06-14
;
_cod_original_cell_volume        1441.6(3)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        C27H32N2O7
_cod_database_code               2000294
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1A .0000 .0000 .0000 .055(8)
C2A .0230(10) -.1340(10) -.0170(10) .044(6)
C3A -.0543(9) -.1970(10) .0395(9) .034(5)
C4A -.0210(10) -.1510(10) .1733(9) .039(6)
C5A -.1020(10) -.2170(10) .2290(10) .044(6)
C6A -.2340(10) -.1840(10) .1944(9) .038(6)
C7A -.2840(9) -.2158(9) .0610(10) .038(6)
C8A -.1931(9) -.1861(9) -.0121(8) .033(5)
C9A -.2270(10) -.0600(10) -.0330(10) .043(6)
C10A -.2310(10) -.2870(10) -.1270(10) .044(6)
C11A -.2460(10) -.3980(10) -.0800(10) .045(6)
C12A -.3330(10) -.5030(10) -.1590(10) .068(9)
C13A -.4360(10) -.3840(10) -.0310(10) .055(8)
C14A -.344(2) -.034(2) .290(2) .110(10)
C15A -.391(2) -.155(2) .291(2) .13(2)
C16A .1150(10) -.1760(10) .2160(10) .053(7)
C17A .310(2) -.095(2) .308(2) .14(2)
C18A -.164(2) .1400(10) -.0520(10) .069(9)
C19A -.1050(10) .2450(10) .0480(10) .052(7)
C20A -.102(2) .2480(10) .1620(10) .080(10)
C21A -.047(2) .345(2) .2530(10) .090(10)
C22A .007(2) .4460(10) .220(2) .100(10)
C23A .002(2) .4400(10) .1030(10) .080(10)
C24A -.0480(10) .3430(10) .0240(10) .061(8)
N1A -.1340(10) .0198(9) -.0276(9) .050(6)
N2A -.3139(8) -.3508(9) .0112(9) .046(5)
O1A -.3363(8) -.0368(8) -.0608(8) .059(6)
O2A -.4512(9) -.4787(9) -.1264(9) .065(6)
O3A -.5242(8) -.3410(10) .0085(9) .071(6)
O4A -.2412(8) -.0525(8) .2337(8) .056(5)
O5A -.3091(9) -.2360(10) .2514(8) .065(6)
O6A .1542(9) -.2760(10) .2030(10) .079(7)
O7A .1801(9) -.0740(10) .2690(10) .087(7)
C1B .4510(10) .0710(10) .7610(10) .056(8)
C2B .4810(10) .2070(10) .7740(10) .048(7)
C3B .3686(9) .2639(9) .7099(9) .037(5)
C4B .3380(10) .2080(10) .5810(10) .040(6)
C5B .2240(10) .2670(10) .5242(9) .043(6)
C6B .1150(10) .2400(10) .5678(9) .037(5)
C7B .1338(9) .2855(9) .7015(9) .033(5)
C8B .2602(9) .2568(9) .7719(9) .035(5)
C9B .2440(10) .1360(10) .8040(10) .044(6)
C10B .2780(10) .3650(10) .8841(9) .041(6)
C11B .2370(10) .4720(10) .8320(10) .044(6)
C12B .1850(10) .5820(10) .9080(10) .062(8)
C13B .0230(10) .4610(10) .7800(10) .049(7)
C14B -.026(2) .083(2) .484(2) .110(10)
C15B -.0900(10) .198(2) .487(2) .080(10)
C16B .4480(10) .2180(10) .5300(10) .056(8)
C17B .588(2) .358(2) .493(2) .090(10)
C18B .321(2) -.0620(10) .8260(10) .070(10)
C19B .3130(10) -.1700(10) .7180(10) .061(8)
C20B .244(2) -.1690(10) .6070(10) .080(10)
C21B .248(3) -.272(2) .517(2) .13(2)
C22B .304(2) -.371(2) .523(2) .11(2)
C23B .375(2) -.3740(10) .632(2) .100(10)
C24B .381(2) -.2710(10) .7310(10) .070(10)
N1B .3350(10) .0571(9) .7992(9) .050(6)
N2B .1258(8) .4205(8) .7404(8) .038(5)
O1B .1497(8) .1156(8) .8352(8) .055(5)
O2B .0518(8) .5616(8) .8726(8) .059(5)
O3B -.0839(8) .4224(9) .7438(8) .063(6)
O4B .0935(8) .1100(7) .5430(7) .052(5)
O5B .0085(7) .2856(8) .5108(7) .054(5)
O6B .5060(10) .1340(10) .4920(10) .100(10)
O7B .4803(9) .3356(9) .5377(9) .069(7)
C1S .803(2) .698(2) .555(2) .110(7)
C2S .886(2) .794(2) .611(2) .121(8)
C3S .843(3) .888(3) .645(3) .160(10)
C4S .724(2) .913(2) .639(2) .131(8)
C5S .654(2) .825(2) .601(2) .115(7)
C6S .701(2) .718(2) .556(2) .117(7)
C7S .853(3) .596(3) .524(3) .180(10)
H11A .038 .047 .090 0.07
H12A .045 .036 -.057 0.07
H21A .120 -.144 .020 0.07
H22A .003 -.178 -.110 0.07
H31A -.035 -.294 .021 0.07
H41A -.037 -.053 .198 0.07
H51A -.072 -.188 .324 0.07
H52A -.095 -.315 .199 0.07
H71A -.364 -.159 .054 0.07
H101A -.159 -.299 -.178 0.07
H102A -.317 -.268 -.181 0.07
H111A -.155 -.434 -.060 0.07
H121A -.300 -.591 -.145 0.07
H122A -.340 -.504 -.250 0.07
H141A -.416 .012 .243 0.07
H142A -.313 .022 .379 0.07
H151A -.483 -.176 .235 0.07
H152A -.396 -.157 .380 0.07
H171A .347 -.141 .233 0.07
H172A .318 -.153 .368 0.07
H173A .364 -.010 .352 0.07
H181A -.264 .147 -.068 0.07
H182A -.131 .145 -.129 0.07
H201A -.144 .171 .182 0.07
H211A -.043 .346 .343 0.07
H221A .050 .526 .287 0.07
H231A .040 .515 .078 0.07
H241A -.045 .337 -.067 0.07
H11B .442 .022 .671 0.07
H12B .526 .035 .815 0.07
H21B .560 .216 .736 0.07
H22B .502 .255 .866 0.07
H31B .389 .359 .715 0.07
H41B .315 .110 .563 0.07
H51B .207 .231 .430 0.07
H52B .242 .365 .546 0.07
H71B .059 .236 .719 0.07
H101B .374 .377 .931 0.07
H102B .220 .350 .942 0.07
H111B .319 .506 .810 0.07
H121B .213 .667 .891 0.07
H122B .217 .586 1.000 0.07
H141B -.071 .027 .525 0.07
H142B -.027 .034 .394 0.07
H151B -.144 .218 .555 0.07
H152B -.152 .195 .403 0.07
H171B .570 .309 .402 0.07
H172B .666 .320 .541 0.07
H173B .613 .452 .499 0.07
H181B .237 -.064 .860 0.07
H182B .401 -.073 .892 0.07
H201B .191 -.092 .592 0.07
H211B .196 -.268 .431 0.07
H221B .297 -.448 .447 0.07
H231B .426 -.455 .641 0.07
H241B .437 -.274 .815 0.07
H21S .986 .784 .622 0.07
H31S .909 .965 .688 0.07
H41S .693 1.006 .666 0.07
H51S .556 .832 .602 0.07
H61S .634 .642 .516 0.07
H71S .909 .575 .602 0.07
H72S .913 .605 .466 0.07
H73S .787 .519 .480 0.07
