#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007172.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_2007172
loop_
_publ_author_name
'Breu, Josef'
'Range, Klaus-J\"urgen'
'Weber, Andreas'
'Sauer, J\"urgen'
_publ_section_title
;
Nonstereospecific 1,3-Dipolar Cycloaddition Reactions of Azomethine Ylides --
Proof of  Structure for four Diastereoisomeric
(3+2) Cycloadducts
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              509
_journal_page_last               513
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C29 H33 N5'
_chemical_formula_sum            'C29 H33 N5'
_chemical_formula_weight         451.61
_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
_cell_angle_beta                 107.351(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3132(10)
_cell_length_b                   10.5769(15)
_cell_length_c                   17.9455(13)
_cell_measurement_temperature    170.0
_cell_volume                     2593.1(5)
_diffrn_ambient_temperature      170
_exptl_crystal_density_diffrn    1.157
_refine_ls_R_factor_obs          .0339
_refine_ls_wR_factor_obs         .0871
_[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               2007172
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
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
N3 .0992(12) .0432(10) .0506(8) -.0060(8) .0508(9) .0001(7)
N5 .0454(9) .0597(11) .0387(7) .0044(7) -.0012(7) .0021(7)
N12 .0259(5) .0250(7) .0244(6) -.0013(5) .0075(5) -.0016(5)
N13 .0300(6) .0230(7) .0193(5) -.0041(5) .0088(5) -.0012(5)
N44 .0388(7) .0256(7) .0376(7) .0017(5) .0099(6) .0079(6)
C1 .0337(7) .0278(8) .0223(7) -.0007(6) .0097(6) .0026(6)
C2 .0541(9) .0268(9) .0292(7) -.0050(7) .0190(7) .0032(6)
C4 .0428(9) .0335(10) .0230(7) -.0009(7) .0059(7) .0019(6)
C6 .0382(8) .0302(9) .0233(7) -.0045(6) .0099(6) .0021(6)
C7 .0431(8) .0289(9) .0358(8) .0015(7) .0049(7) .0044(7)
C8 .0712(11) .0457(11) .0292(8) -.0150(9) .0174(8) .0053(7)
C11 .0240(6) .0266(8) .0241(7) .0035(6) .0093(6) .0016(6)
C14 .0278(7) .0254(8) .0191(6) .0000(6) .0088(5) -.0015(6)
C15 .0288(7) .0285(8) .0223(6) -.0010(6) .0104(6) -.0027(6)
C16 .0284(7) .0290(8) .0263(7) -.0025(6) .0131(6) -.0012(6)
C21 .0242(7) .0279(9) .0273(7) .0004(6) .0088(6) -.0016(6)
C22 .0300(7) .0327(9) .0286(7) -.0017(6) .0086(6) -.0010(6)
C23 .0321(7) .0288(9) .0417(8) -.0033(6) .0135(7) .0002(7)
C24 .0247(7) .0319(9) .0436(8) .0003(6) .0089(6) -.0080(7)
C25 .0291(7) .0453(11) .0298(7) -.0020(7) .0059(6) -.0082(7)
C26 .0281(7) .0375(10) .0283(7) -.0019(6) .0102(6) -.0002(6)
C27 .0381(8) .0420(11) .0580(10) -.0073(8) .0120(8) -.0165(8)
C31 .0278(7) .0197(8) .0232(6) -.0007(6) .0090(6) -.0007(6)
C32 .0319(7) .0208(8) .0244(7) .0004(6) .0098(6) -.0003(6)
C33 .0308(7) .0243(8) .0350(8) .0016(6) .0169(6) -.0012(6)
C34 .0306(7) .0200(8) .0339(8) .0009(6) .0092(6) .0018(6)
C35 .0334(7) .0301(9) .0242(7) .0002(6) .0046(6) -.0009(6)
C36 .0310(7) .0327(9) .0247(7) .0027(6) .0107(6) -.0014(6)
C37 .0309(7) .0370(10) .0454(9) .0043(7) .0072(7) -.0011(7)
C41 .0410(8) .0278(9) .0308(7) -.0001(7) .0117(6) -.0040(6)
C42 .0262(6) .0253(8) .0263(7) .0016(6) .0095(6) -.0011(6)
C43 .0300(7) .0241(8) .0259(7) .0013(6) .0093(6) .0028(6)
C45 .0564(10) .0340(10) .0506(9) -.0119(8) .0097(8) .0128(8)
C46 .0540(10) .0348(10) .0587(10) .0160(8) .0103(8) .0104(8)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
N3 .34943(12) .20669(14) .31719(8) .0581(6) Uani 1.000
N5 .07921(10) .29209(15) .36084(8) .0509(5) Uani 1.000
N12 .21183(7) .05161(11) .45272(6) .0251(3) Uani 1.000
N13 .28124(7) .14577(11) .48223(6) .0238(3) Uani 1.000
N44 .29139(8) .48269(12) .43686(7) .0343(4) Uani 1.000
C1 .26703(10) .24977(14) .42693(7) .0276(4) Uani 1.000
C2 .31287(11) .22326(14) .36461(8) .0353(5) Uani 1.000
C4 .16099(11) .27494(15) .38814(8) .0340(5) Uani 1.000
C6 .26550(10) .00057(14) .64281(7) .0304(5) Uani 1.000
C7 .33650(10) -.0904(2) .62373(8) .0374(5) Uani 1.000
C8 .24967(13) -.0217(2) .72166(8) .0482(6) Uani 1.000
C11 .16546(9) .00117(13) .49632(7) .0244(4) Uani 1.000
C14 .31333(9) .19357(13) .56533(7) .0237(4) Uani 1.000
C15 .25440(9) .13439(13) .61407(7) .0259(4) Uani 1.000
C16 .17588(9) .04012(13) .57739(7) .0268(4) Uani 1.000
C21 .09705(9) -.10230(13) .46060(7) .0262(4) Uani 1.000
C22 .06609(9) -.18878(14) .50654(8) .0305(4) Uani 1.000
C23 .00695(10) -.28981(14) .47275(8) .0337(5) Uani 1.000
C24 -.02360(9) -.30767(15) .39251(8) .0337(5) Uani 1.000
C25 .00494(9) -.2185(2) .34695(8) .0354(5) Uani 1.000
C26 .06394(9) -.11779(15) .37982(8) .0309(5) Uani 1.000
C27 -.08388(11) -.4205(2) .35585(10) .0465(6) Uani 1.000
C31 .42297(9) .16826(13) .60125(7) .0233(4) Uani 1.000
C32 .48536(9) .13707(13) .55767(7) .0254(4) Uani 1.000
C33 .58432(9) .11820(13) .59341(8) .0285(4) Uani 1.000
C34 .62532(9) .13046(13) .67358(8) .0283(4) Uani 1.000
C35 .56277(9) .16026(14) .71697(8) .0301(4) Uani 1.000
C36 .46393(9) .17835(14) .68212(7) .0289(4) Uani 1.000
C37 .73347(10) .1133(2) .71157(9) .0387(5) Uani 1.000
C41 .34616(10) .42371(14) .62072(8) .0330(5) Uani 1.000
C42 .29234(9) .33711(13) .55378(7) .0256(4) Uani 1.000
C43 .31643(9) .36462(13) .47764(7) .0265(4) Uani 1.000
C45 .37501(12) .5626(2) .43939(10) .0484(6) Uani 1.000
C46 .21054(12) .5557(2) .44857(10) .0506(6) Uani 1.000
H7A .3453(6) -.0677(6) .5733(3) .0560 Uiso 1.000
H7B .3106(3) -.1766(2) .6210(5) .0560 Uiso 1.000
H7C .3997(2) -.0859(7) .6645(3) .0560 Uiso 1.000
H8A .3119(2) -.0114(11) .76296(9) .0720 Uiso 1.000
H8B .2249(8) -.1077(4) .7236(3) .0720 Uiso 1.000
H8C .2020(6) .0395(7) .7294(3) .0720 Uiso 1.000
H15 .23618(9) .19509(13) .65014(7) .0310 Uiso 1.000
H16 .11366(9) .04828(13) .59155(7) .0320 Uiso 1.000
H22 .08566(9) -.17855(14) .56163(8) .0370 Uiso 1.000
H23 -.01312(10) -.34811(14) .50524(8) .0400 Uiso 1.000
H25 -.01674(9) -.2270(2) .29175(8) .0420 Uiso 1.000
H26 .08227(9) -.05826(15) .34707(8) .0370 Uiso 1.000
H27A -.1106(6) -.4610(6) .3942(2) .0700 Uiso 1.000
H27B -.0426(2) -.4809(5) .3387(5) .0700 Uiso 1.000
H27C -.1377(4) -.3930(2) .3108(4) .0700 Uiso 1.000
H32 .45970(9) .12861(13) .50262(7) .0300 Uiso 1.000
H33 .62521(9) .09631(13) .56230(8) .0340 Uiso 1.000
H35 .58863(9) .16841(14) .77203(8) .0360 Uiso 1.000
H36 .42301(9) .19798(14) .71359(7) .0350 Uiso 1.000
H37A .76893(11) .1844(5) .6977(5) .0580 Uiso 1.000
H37B .7549(2) .0342(5) .6934(4) .0580 Uiso 1.000
H37C .74704(13) .1103(10) .76839(9) .0580 Uiso 1.000
H41A .3331(5) .3965(5) .66884(13) .0490 Uiso 1.000
H41B .3233(5) .5108(2) .6086(2) .0490 Uiso 1.000
H41C .41667(11) .4195(7) .6278(3) .0490 Uiso 1.000
H42 .22047(9) .35024(13) .54387(7) .0310 Uiso 1.000
H43 .38872(9) .35362(13) .48899(7) .0320 Uiso 1.000
H45A .4018(5) .5978(9) .4920(2) .0730 Uiso 1.000
H45B .3542(2) .6316(6) .4016(5) .0730 Uiso 1.000
H45C .4254(3) .5122(3) .4263(6) .0730 Uiso 1.000
H46A .1880(6) .6174(7) .4063(4) .0760 Uiso 1.000
H46B .2326(2) .6001(8) .4987(3) .0760 Uiso 1.000
H46C .1566(3) .4986(2) .4486(6) .0760 Uiso 1.000
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
N3 C2 . . 1.138(2) no
N5 C4 . . 1.141(2) no
N12 N13 . . 1.3948(16) no
N12 C11 . . 1.2834(17) no
N13 C1 . . 1.4546(18) no
N13 C14 . . 1.5106(16) no
N44 C43 . . 1.4377(18) no
N44 C45 . . 1.455(2) no
N44 C46 . . 1.458(2) no
C1 C2 . . 1.482(2) no
C1 C4 . . 1.493(2) no
C1 C43 . . 1.5556(19) no
C6 C7 . . 1.511(2) no
C6 C8 . . 1.517(2) no
C6 C15 . . 1.499(2) no
C6 C16 . . 1.5167(19) no
C11 C16 . . 1.4762(17) no
C11 C21 . . 1.4809(19) no
C14 C15 . . 1.5193(19) no
C14 C31 . . 1.5318(19) no
C14 C42 . . 1.550(2) no
C15 C16 . . 1.4998(19) no
C21 C22 . . 1.3895(19) no
C21 C26 . . 1.3940(18) no
C22 C23 . . 1.386(2) no
C23 C24 . . 1.387(2) no
C24 C25 . . 1.387(2) no
C24 C27 . . 1.504(2) no
C25 C26 . . 1.378(2) no
C31 C32 . . 1.3908(19) no
C31 C36 . . 1.3978(17) no
C32 C33 . . 1.3841(19) no
C33 C34 . . 1.388(2) no
C34 C35 . . 1.3867(19) no
C34 C37 . . 1.505(2) no
C35 C36 . . 1.3789(19) no
C41 C42 . . 1.5243(19) no
C42 C43 . . 1.5335(18) no
C7 H7A . . .980(6) no
C7 H7B . . .980(3) no
C7 H7C . . .980(5) no
C8 H8A . . .980(3) no
C8 H8B . . .981(6) no
C8 H8C . . .980(8) no
C15 H15 . . .9999(18) no
C16 H16 . . 1.0001(19) no
C22 H22 . . .9499(19) no
C23 H23 . . .950(2) no
C25 H25 . . .950(2) no
C26 H26 . . .950(2) no
C27 H27A . . .980(7) no
C27 H27B . . .980(5) no
C27 H27C . . .980(7) no
C32 H32 . . .9500(17) no
C33 H33 . . .9501(19) no
C35 H35 . . .9501(19) no
C36 H36 . . .9499(18) no
C37 H37A . . .980(5) no
C37 H37B . . .980(6) no
C37 H37C . . .980(2) no
C41 H41A . . .980(4) no
C41 H41B . . .980(3) no
C41 H41C . . .980(3) no
C42 H42 . . 1.0000(19) no
C43 H43 . . 1.0000(19) no
C45 H45A . . .980(5) no
C45 H45B . . .980(8) no
C45 H45C . . .980(6) no
C46 H46A . . .979(7) no
C46 H46B . . .980(6) no
C46 H46C . . .980(5) no