#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011443.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_2011443
loop_
_publ_author_name
'Benelbaghdadi, R.'
'Benharref, A.'
'Hasnaoui, A.'
'Lavergne, J. P.'
'Pierrot, M.'
'Huet, F.'
_publ_section_title
;
Di\'ethyl 10-chloro-7-m\'ethyl-6-oxo-11b-ph\'enyl-2,3,5,6,7,11b-
h\'exahydrooxazolino[3,2-d][1,4]benzodiaz\'epine-2,3-carboxylate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              e461
_journal_page_last               e462
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C24 H25 Cl N2 O6'
_chemical_formula_sum            'C24 H25 Cl N2 O6'
_chemical_formula_weight         472.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 93.231(2)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   9.9783(3)
_cell_length_b                   20.4064(7)
_cell_length_c                   11.1476(3)
_cell_measurement_temperature    298
_cell_volume                     2266.3(3)
_exptl_crystal_density_diffrn    1.386
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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 

The following automatic conversions were performed:

'_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value
33 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2011443
loop_
_symmetry_equiv_pos_as_xyz
+X,+Y,+Z
-X,-Y,-Z
'-X+ 1/2,+Y+ 1/2,-Z+ 1/2'
'+X+ 1/2,-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_occupancy
Cl1 .352530(12) .434476(5) -.008258(12) .06464(7) Uani 1.00
N4 .70002(3) .234224(13) .27793(2) .02776(14) Uani 1.00
O3 .47678(3) .167018(12) .47960(2) .04010(14) Uani 1.00
O1 .48292(2) .261802(11) .31603(19) .03031(12) Uani 1.00
O5 .62086(3) .389634(12) .34696(3) .04917(15) Uani 1.00
O4 .83777(3) .372953(14) .31912(3) .05837(17) Uani 1.00
O7 .87433(3) .143184(13) .09879(2) .04810(16) Uani 1.00
O2 .64129(3) .210793(14) .59860(3) .05662(18) Uani 1.00
C12 .46510(3) .329234(17) .10339(3) .03343(18) Uani 1.00
N7 .69877(3) .198742(14) .01067(3) .03431(16) Uani 1.00
C14 .56046(3) .232586(16) .22501(3) .02656(16) Uani 1.00
C13 .54498(3) .273302(16) .10979(3) .02757(16) Uani 1.00
C15 .50536(3) .163629(16) .20248(3) .02939(17) Uani 1.00
C2 .56590(3) .269735(16) .42335(3) .03037(17) Uani 1.00
C5 .80637(3) .242386(17) .19330(3) .03250(18) Uani 1.00
C20 .37100(4) .158979(18) .16331(3) .0384(2) Uani 1.00
C6 .79682(4) .189902(18) .09762(3) .03381(19) Uani 1.00
C8 .61296(3) .255087(16) .00845(3) .03071(17) Uani 1.00
C3 .70432(3) .281220(17) .37839(3) .03073(17) Uani 1.00
C16 .57909(4) .106628(18) .22149(4) .0411(2) Uani 1.00
C23 .47683(4) .108617(18) .55501(4) .0441(2) Uani 1.00
C11 .45353(4) .364907(17) -.00205(4) .0395(2) Uani 1.00
C22 .56730(4) .212224(17) .50995(3) .03332(19) Uani 1.00
C19 .31160(4) .09860(2) .14294(4) .0537(3) Uani 1.00
C9 .59999(4) .29206(19) -.09581(3) .0422(2) Uani 1.00
C10 .51943(4) .34683(2) -.10167(4) .0466(2) Uani 1.00
C25 .73006(4) .352711(18) .34420(3) .0378(2) Uani 1.00
C21 .68152(5) .15012(2) -.08602(4) .0550(3) Uani 1.00
C18 .38631(5) .04243(2) .15966(5) .0622(3) Uani 1.00
C26 .63320(5) .45931(2) .32072(4) .0626(3) Uani 1.00
C27 .49787(6) .48807(2) .32455(5) .0767(3) Uani 1.00
C17 .51871(5) .04614(19) .19822(4) .0574(3) Uani 1.00
C24 .35747(5) .06938(2) .51507(4) .0620(3) Uani 1.00
H12 .41690 .34313 .17099 .0434 Uiso 1.00
H2 .53479 .30674 .46725 .0395 Uiso 1.00
H5A .89227 .23999 .23640 .0422 Uiso 1.00
H5B .79627 .28459 .15580 .0422 Uiso 1.00
H20 .31980 .19848 .15161 .0499 Uiso 1.00
H3 .77562 .26932 .43569 .0399 Uiso 1.00
H16 .67159 .10903 .24979 .0534 Uiso 1.00
H23A .55803 .08432 .54571 .0573 Uiso 1.00
H23B .47193 .12152 .63751 .0573 Uiso 1.00
H19 .21860 .09620 .11614 .0698 Uiso 1.00
H9 .64629 .27896 -.16511 .0549 Uiso 1.00
H10 .50963 .37203 -.17437 .0606 Uiso 1.00
H21A .74592 .11562 -.07182 .0715 Uiso .50
H21B .69562 .17052 -.16182 .0715 Uiso .50
H21C .59252 .13222 -.08732 .0715 Uiso .50
H18 .34631 .00033 .14356 .0809 Uiso 1.00
H26A .69460 .47981 .37861 .0814 Uiso 1.00
H26B .66560 .46441 .24182 .0814 Uiso 1.00
H27A .50067 .53407 .30675 .0997 Uiso 1.00
H27B .46687 .48187 .40375 .0997 Uiso 1.00
H27C .43777 .46657 .26695 .0997 Uiso 1.00
H17 .57101 .00704 .21082 .0746 Uiso 1.00
H24A .35317 .03028 .56247 .0806 Uiso 1.00
H24B .36397 .05778 .43217 .0806 Uiso 1.00
H24C .27787 .09498 .52387 .0806 Uiso 1.00
H21D .60022 .16212 -.1472 .0715 Uiso .50
H21E .66762 .10722 -.03642 .0715 Uiso .50
H21F .7664 .1501 -.1375 .0715 Uiso .50
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
Cl1 .06340(7) .04678(6) .08292(9) .01634(5) -.00603(6) .02245(6)
N4 .02410(14) .03448(16) .02476(15) -.00016(12) .00348(12) .00033(12)
O3 .04684(16) .03791(15) .03547(14) -.01020(12) .00320(12) .00870(11)
O1 .02805(12) .03538(13) .02771(13) .00311(10) .00704(11) .00004(10)
O5 .04668(16) .03218(15) .06893(19) -.00517(13) .01172(15) .00790(13)
O4 .05133(18) .05087(18) .0741(2) -.01888(14) .02862(16) -.00664(15)
O7 .04570(16) .04987(17) .04922(17) .01752(13) .01408(14) .00166(13)
O2 .06327(19) .0632(2) .04235(17) -.01996(15) -.01196(16) .01675(14)
C12 .02987(19) .0326(2) .0377(2) -.00167(15) .00012(17) .00419(16)
N7 .03938(17) .03601(17) .02759(16) .00232(14) .00439(14) -.00358(13)
C14 .02459(17) .03054(18) .02461(17) .00333(14) .00403(15) .00212(14)
C13 .02565(17) .02880(18) .02803(18) -.00242(14) -.00085(15) .00397(14)
C15 .03275(19) .03055(19) .02499(18) -.00201(15) .00532(16) .00323(15)
C2 .03279(19) .03217(19) .02636(18) -.00281(15) .00697(16) -.00098(15)
C5 .02421(17) .0439(2) .02952(19) .00179(15) .00533(15) .00079(16)
C20 .0378(2) .0404(2) .0368(2) -.00515(17) -.00182(18) .00490(17)
C6 .0329(2) .0380(2) .0309(2) .00135(17) .01115(17) .00194(16)
C8 .03150(18) .03291(19) .02756(18) -.00360(15) .00052(16) .00230(15)
C3 .03218(19) .0351(2) .02487(18) -.00286(15) .00294(15) -.00120(15)
C16 .0399(2) .0341(2) .0494(2) .00169(17) .00992(19) .00541(18)
C23 .0493(2) .0350(2) .0484(2) -.00030(18) .0134(2) .01281(18)
C11 .0374(2) .0327(2) .0475(2) .00005(16) -.00867(19) .01113(17)
C22 .0340(2) .0376(2) .0287(2) -.00209(16) .00877(18) -.00010(16)
C19 .0510(3) .0547(3) .0546(3) -.0194(2) -.0057(2) .0017(2)
C9 .0510(2) .0489(2) .0266(2) -.00418(19) .00255(18) .00415(17)
C10 .0560(3) .0473(2) .0357(2) -.0047(2) -.0076(2) .01607(19)
C25 .0430(2) .0403(2) .0305(2) -.00973(19) .00855(18) -.00622(16)
C21 .0656(3) .0561(3) .0430(2) .0032(2) .0003(2) -.0181(2)
C18 .0752(3) .0392(3) .0723(3) -.0218(2) .0091(3) -.0076(2)
C26 .0756(3) .0345(2) .0784(3) -.0090(2) .0195(3) .0075(2)
C27 .0939(4) .0404(3) .0955(4) .0065(3) .0063(3) .0010(3)
C17 .0684(3) .0301(2) .0743(3) .0040(2) .0198(3) .0021(2)
C24 .0744(3) .0478(3) .0638(3) -.0195(2) .0085(3) .0105(2)
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
N4 C14 . . 1.4818(4) ?
N4 C5 . . 1.4686(4) ?
N4 C3 . . 1.4732(4) ?
O3 C23 . . 1.4584(4) ?
O3 C22 . . 1.3216(4) ?
O1 C14 . . 1.4394(4) ?
O1 C2 . . 1.4253(4) ?
O5 C25 . . 1.3265(4) ?
O5 C26 . . 1.4582(5) ?
O4 C25 . . 1.1990(4) ?
O7 C6 . . 1.2272(4) ?
O2 C22 . . 1.2001(4) ?
C12 C13 . . 1.3916(4) ?
C12 C11 . . 1.3819(5) ?
N7 C6 . . 1.3500(5) ?
N7 C8 . . 1.4329(4) ?
N7 C21 . . 1.4680(5) ?
C14 C13 . . 1.5303(4) ?
C14 C15 . . 1.5264(5) ?
C13 C8 . . 1.4003(4) ?
C15 C20 . . 1.3896(5) ?
C15 C16 . . 1.3862(5) ?
C2 C3 . . 1.5139(5) ?
C2 C22 . . 1.5192(5) ?
C5 C6 . . 1.5107(5) ?
C20 C19 . . 1.3805(5) ?
C8 C9 . . 1.3856(5) ?
C3 C25 . . 1.5331(5) ?
C16 C17 . . 1.3915(6) ?
C23 C24 . . 1.4825(6) ?
C11 C10 . . 1.3726(5) ?
C19 C18 . . 1.3743(6) ?
C9 C10 . . 1.3761(6) ?
C18 C17 . . 1.3681(6) ?
C26 C27 . . 1.4752(7) ?