#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007174.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_2007174
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_sum            'C29 H32 N4 O'
_chemical_formula_weight         452.60
_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                 100.352(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.156(2)
_cell_length_b                   14.5370(11)
_cell_length_c                   14.4990(14)
_cell_measurement_temperature    150
_cell_volume                     2520.4(5)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.193
_refine_ls_R_factor_obs          .0394
_refine_ls_wR_factor_obs         .1016
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig ' C29 H32 N4 O'
_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               2007174
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
O20 .0368(7) .0598(8) .0258(6) .0010(6) .0055(5) -.0033(5)
N1 .0310(8) .0269(7) .0208(6) .0019(6) .0043(5) .0000(5)
N12 .0362(8) .0379(8) .0240(7) -.0052(6) .0032(6) .0047(6)
N16 .0387(11) .0664(11) .0555(10) .0153(9) .0123(8) .0106(8)
N18 .0441(10) .0374(8) .0422(9) -.0079(8) .0086(7) -.0026(6)
C2 .0357(10) .0336(9) .0207(8) .0021(7) .0027(7) -.0031(6)
C3 .0250(9) .0323(9) .0240(8) -.0038(7) .0054(7) .0003(6)
C4 .0230(9) .0306(8) .0267(8) .0000(7) .0073(7) .0022(6)
C5 .0280(9) .0267(8) .0215(7) -.0006(7) .0066(6) -.0015(6)
C6 .0296(9) .0301(8) .0220(8) -.0031(7) .0074(7) -.0024(6)
C7 .0276(9) .0331(9) .0229(8) -.0064(7) .0040(6) .0001(6)
C8 .0250(9) .0299(9) .0274(8) -.0014(7) .0039(7) .0008(6)
C9 .0379(11) .0712(13) .0274(9) .0181(10) .0091(8) .0016(8)
C10 .077(2) .0368(10) .0318(9) -.0003(10) -.0100(9) -.0084(7)
C11 .0307(10) .0402(10) .0292(8) -.0030(7) .0097(7) .0005(7)
C13 .0513(13) .0504(11) .0370(10) .0021(9) .0000(9) .0134(8)
C14 .0501(12) .0561(11) .0232(9) -.0089(9) .0051(8) .0005(7)
C15 .0311(10) .0388(9) .0311(9) .0022(8) .0043(7) .0046(7)
C17 .0328(10) .0315(9) .0291(8) .0007(8) .0049(7) -.0009(7)
C19 .0329(10) .0304(9) .0258(8) -.0047(7) .0055(7) -.0031(6)
C21 .0272(9) .0305(8) .0296(8) -.0045(7) .0016(7) -.0038(6)
C22 .0298(10) .0449(10) .0320(9) -.0027(8) .0015(7) -.0004(7)
C23 .0304(10) .0607(12) .0376(10) -.0022(9) .0093(8) -.0062(8)
C24 .0279(10) .0408(10) .0471(10) -.0017(8) .0007(8) -.0097(8)
C25 .0311(11) .0503(11) .0393(10) -.0017(8) -.0065(8) .0017(8)
C26 .0318(10) .0486(11) .0307(9) -.0041(8) .0017(7) -.0005(7)
C27 .0317(11) .0609(13) .0578(12) .0035(9) .0027(9) -.0138(9)
C31 .0272(9) .0289(8) .0183(7) -.0030(7) .0028(6) .0010(6)
C32 .0283(9) .0335(8) .0253(8) -.0012(7) .0051(7) .0006(6)
C33 .0275(9) .0447(10) .0294(8) -.0047(8) .0072(7) .0029(7)
C34 .0366(10) .0384(9) .0250(8) -.0098(8) .0032(7) .0031(6)
C35 .0441(11) .0294(9) .0287(9) -.0062(8) .0086(8) -.0019(6)
C36 .0306(10) .0344(9) .0261(8) -.0022(7) .0070(7) .0001(6)
C37 .0485(13) .0486(11) .0461(11) -.0191(9) .0105(9) -.0018(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
O20 -.00678(10) .84437(8) .01247(7) .0408(4) Uani 1.000
N1 .18699(11) .89906(8) .28851(8) .0263(4) Uani 1.000
N12 .20417(12) .96308(9) .53471(8) .0330(4) Uani 1.000
N16 .41259(14) 1.03443(12) .34679(11) .0531(6) Uani 1.000
N18 .08170(13) 1.10881(10) .36599(10) .0411(5) Uani 1.000
C2 .13621(14) .91453(10) .18848(10) .0303(5) Uani 1.000
C3 .04434(13) .84227(10) .17652(10) .0270(5) Uani 1.000
C4 .05284(13) .78700(10) .25004(10) .0264(5) Uani 1.000
C5 .14994(13) .81185(10) .32504(10) .0251(5) Uani 1.000
C6 .12367(13) .83893(10) .42158(10) .0269(5) Uani 1.000
C7 .21731(13) .90846(10) .45337(10) .0279(5) Uani 1.000
C8 .21577(13) .96708(10) .36152(10) .0275(5) Uani 1.000
C9 .2237(2) .89372(14) .12708(11) .0451(6) Uani 1.000
C10 .0886(2) 1.01055(12) .16597(12) .0510(8) Uani 1.000
C11 .00609(14) .87679(11) .41673(11) .0328(5) Uani 1.000
C13 .2944(2) 1.02883(13) .56090(12) .0472(7) Uani 1.000
C14 .1986(2) .90196(13) .61450(11) .0433(6) Uani 1.000
C15 .32723(15) 1.00645(11) .35510(11) .0338(5) Uani 1.000
C17 .13818(14) 1.04656(11) .36327(10) .0312(5) Uani 1.000
C19 -.03791(14) .83438(10) .08769(10) .0297(5) Uani 1.000
C21 -.15783(14) .81625(10) .09084(10) .0295(5) Uani 1.000
C22 -.20373(14) .82374(11) .17139(11) .0361(6) Uani 1.000
C23 -.31530(15) .80540(13) .16926(12) .0425(6) Uani 1.000
C24 -.38532(15) .77893(12) .08746(13) .0393(6) Uani 1.000
C25 -.3389(2) .77259(12) .00724(13) .0418(6) Uani 1.000
C26 -.22794(15) .79117(12) .00825(11) .0375(6) Uani 1.000
C27 -.5068(2) .75820(15) .08567(14) .0508(7) Uani 1.000
C31 .23917(13) .73602(10) .33467(9) .0250(5) Uani 1.000
C32 .34372(13) .74933(11) .31187(10) .0290(5) Uani 1.000
C33 .42137(14) .67884(11) .32136(10) .0336(5) Uani 1.000
C34 .39878(15) .59325(11) .35564(11) .0336(5) Uani 1.000
C35 .29417(15) .58024(11) .37906(11) .0338(6) Uani 1.000
C36 .21537(14) .64993(10) .36837(10) .0301(5) Uani 1.000
C37 .4851(2) .51809(13) .36672(13) .0475(7) Uani 1.000
H4 .00426(13) .73847(10) .25460(10) .0320 Uiso 1.000
H6 .13410(13) .78536(10) .46328(10) .0320 Uiso 1.000
H7 .28852(13) .87528(10) .46761(10) .0340 Uiso 1.000
H9A .1914(3) .9032(8) .06236(13) .0680 Uiso 1.000
H9B .2479(8) .8310(3) .1362(7) .0680 Uiso 1.000
H9C .2867(5) .9339(6) .1442(6) .0680 Uiso 1.000
H10A .0586(10) 1.0148(3) .1002(2) .0770 Uiso 1.000
H10B .1469(3) 1.05534(13) .1823(9) .0770 Uiso 1.000
H10C .0303(8) 1.0220(4) .2012(7) .0770 Uiso 1.000
H11A -.0469(2) .82725(15) .4060(7) .0490 Uiso 1.000
H11B -.0099(3) .9203(5) .3663(5) .0490 Uiso 1.000
H11C .0008(3) .9067(6) .4748(3) .0490 Uiso 1.000
H13A .2847(6) 1.0603(6) .6171(5) .0710 Uiso 1.000
H13B .2934(6) 1.0727(5) .5112(4) .0710 Uiso 1.000
H13C .3647(2) .9970(2) .5717(8) .0710 Uiso 1.000
H14A .1909(11) .93819(13) .6683(3) .0650 Uiso 1.000
H14B .2658(5) .8661(6) .6282(6) .0650 Uiso 1.000
H14C .1354(6) .8617(6) .5991(3) .0650 Uiso 1.000
H22 -.15874(14) .84134(11) .22742(11) .0430 Uiso 1.000
H23 -.34432(15) .81092(13) .22414(12) .0510 Uiso 1.000
H25 -.3840(2) .75528(12) -.04883(13) .0500 Uiso 1.000
H26 -.19946(15) .78691(12) -.04699(11) .0450 Uiso 1.000
H27A -.5506(2) .7827(8) .0293(4) .0760 Uiso 1.000
H27B -.5301(3) .7858(7) .1392(5) .0760 Uiso 1.000
H27C -.5173(2) .69282(15) .0874(9) .0760 Uiso 1.000
H32 .36204(13) .80639(11) .28988(10) .0350 Uiso 1.000
H33 .49051(14) .68915(11) .30429(10) .0400 Uiso 1.000
H35 .27664(15) .52356(11) .40240(11) .0410 Uiso 1.000
H36 .14553(14) .63913(10) .38391(10) .0360 Uiso 1.000
H37A .4892(7) .4925(6) .3064(2) .0710 Uiso 1.000
H37B .4646(6) .4708(4) .4066(7) .0710 Uiso 1.000
H37C .5566(3) .5430(2) .3942(8) .0710 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
O20 C19 . . 1.2256(18) no
N1 C2 . . 1.4877(19) no
N1 C5 . . 1.4752(19) no
N1 C8 . . 1.4449(19) no
N12 C7 . . 1.4541(19) no
N12 C13 . . 1.453(3) no
N12 C14 . . 1.470(2) no
N16 C15 . . 1.141(3) no
N18 C17 . . 1.141(2) no
C2 C3 . . 1.520(2) no
C2 C9 . . 1.535(3) no
C2 C10 . . 1.524(2) no
C3 C4 . . 1.324(2) no
C3 C19 . . 1.486(2) no
C4 C5 . . 1.498(2) no
C5 C6 . . 1.542(2) no
C5 C31 . . 1.535(2) no
C6 C7 . . 1.530(2) no
C6 C11 . . 1.521(2) no
C7 C8 . . 1.578(2) no
C8 C15 . . 1.489(2) no
C8 C17 . . 1.495(2) no
C19 C21 . . 1.490(2) no
C21 C22 . . 1.386(2) no
C21 C26 . . 1.388(2) no
C22 C23 . . 1.377(3) no
C23 C24 . . 1.384(3) no
C24 C25 . . 1.384(3) no
C24 C27 . . 1.503(3) no
C25 C26 . . 1.373(3) no
C31 C32 . . 1.383(2) no
C31 C36 . . 1.393(2) no
C32 C33 . . 1.383(2) no
C33 C34 . . 1.385(2) no
C34 C35 . . 1.387(3) no
C34 C37 . . 1.503(3) no
C35 C36 . . 1.384(2) no
C4 H4 . . .930(2) no
C6 H6 . . .980(2) no
C7 H7 . . .980(2) no
C9 H9A . . .960(3) no
C9 H9B . . .960(6) no
C9 H9C . . .960(8) no
C10 H10A . . .960(4) no
C10 H10B . . .960(5) no
C10 H10C . . .960(10) no
C11 H11A . . .960(3) no
C11 H11B . . .960(7) no
C11 H11C . . .960(6) no
C13 H13A . . .960(8) no
C13 H13B . . .961(7) no
C13 H13C . . .960(4) no
C14 H14A . . .960(5) no
C14 H14B . . .959(8) no
C14 H14C . . .960(8) no
C22 H22 . . .930(2) no
C23 H23 . . .930(2) no
C25 H25 . . .930(3) no
C26 H26 . . .930(2) no
C27 H27A . . .960(7) no
C27 H27B . . .961(8) no
C27 H27C . . .960(3) no
C32 H32 . . .930(2) no
C33 H33 . . .930(2) no
C35 H35 . . .930(2) no
C36 H36 . . .930(2) no
C37 H37A . . .960(5) no
C37 H37B . . .960(8) no
C37 H37C . . .960(6) no