#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011503.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_2011503
loop_
_publ_author_name
'Duque, Julio'
'Novoa de Armas, H\'ector'
'Pom\'es Hern\'andez, Ram\'on'
'Su\'arez Navarro, Margarita'
'Ochoa Rodr\'\?iguez, Estael'
'Salfr\'an, Esperanza'
'Verdecia Reyes, Yamila'
'Blaton, Norbert. M'
'Peeters, Oswald M.'
'De Ranter, Camiel J.'
_publ_section_title
;
Ethyl methyl 1,4-dihydro-4-(3-nitrophenyl)-2,6-bis(1-piperidylmethyl)pyridine
-3,5-dicarboxylate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1346
_journal_page_last               1347
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C28 H38 N4 O6'
_chemical_formula_sum            'C28 H38 N4 O6'
_chemical_formula_weight         526.62
_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                 97.271(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9714(6)
_cell_length_b                   11.7112(11)
_cell_length_c                   26.718(2)
_cell_measurement_temperature    296(2)
_cell_volume                     2784.6(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.256
_[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               2011503
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-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_calc_flag
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
O4 .9166(5) .4428(3) .2188(2) .1154(19) Uani . . . O
O3 1.0384(4) .3111(3) .2601(2) .1006(17) Uani . . . O
O2 .7231(4) .2964(3) -.02500(10) .0768(13) Uani . . . O
O5 .1730(3) .3352(3) .13840(10) .0750(13) Uani . . . O
O1 .6325(4) .1440(3) .01170(10) .0701(13) Uani . . . O
O6 .2721(3) .1710(2) .11580(10) .0615(11) Uani . . . O
N1 .5616(3) .4921(3) .09100(10) .0419(10) Uani . . . N
N2 .9385(5) .3424(4) .2288(2) .0688(16) Uani . . . N
N3 .7760(4) .6109(3) .05690(10) .0464(12) Uani . . . N
N4 .4550(4) .6247(3) .16080(10) .0463(12) Uani . . . N
C4 .5315(4) .2575(3) .09000(10) .0387(12) Uani . . . C
C6 .6317(4) .4345(3) .05580(10) .0401(13) Uani . . . C
C1' .6453(4) .2166(3) .13360(10) .0400(13) Uani . . . C
C3 .4141(4) .3348(3) .10830(10) .0385(12) Uani . . . C
C13 .3529(4) .5402(3) .1344(2) .0480(14) Uani . . . C
C5 .6092(4) .3200(3) .05050(10) .0403(12) Uani . . . C
C2 .4411(4) .4490(3) .11170(10) .0396(13) Uani . . . C
C2' .7389(4) .2940(3) .1614(2) .0462(13) Uani . . . C
C3' .8435(4) .2566(4) .2002(2) .0465(13) Uani . . . C
C19 .2741(5) .2858(4) .1226(2) .0469(14) Uani . . . C
C18 .5228(5) .5800(4) .2093(2) .0609(15) Uani . . . C
C6' .6622(5) .1013(4) .1466(2) .0561(17) Uani . . . C
C4' .8609(5) .1432(4) .2132(2) .0553(16) Uani . . . C
C7 .7265(5) .5111(4) .0263(2) .0496(14) Uani . . . C
C12 .9083(5) .5834(4) .0928(2) .0592(16) Uani . . . C
C5A .6624(5) .2579(4) .0091(2) .0495(15) Uani . . . C
C5' .7683(5) .0664(4) .1857(2) .0635(18) Uani . . . C
C11 .9456(6) .6808(4) .1293(2) .076(2) Uani . . . C
C14 .3773(5) .7318(4) .1679(2) .0599(16) Uani . . . C
C16 .5644(6) .7770(4) .2426(2) .074(2) Uani . . . C
C17 .6352(5) .6625(4) .2364(2) .0711(19) Uani . . . C
C8 .8071(6) .7090(4) .0267(2) .0724(19) Uani . . . C
C15 .4870(6) .8199(4) .1926(2) .076(2) Uani . . . C
C20 .1367(5) .1139(4) .1257(2) .075(2) Uani . . . C
C10 .9734(7) .7875(5) .1012(2) .086(2) Uani . . . C
C22 .6684(8) .0755(4) -.0309(2) .112(3) Uani . . . C
C9 .8426(7) .8115(4) .0606(3) .097(3) Uani . . . C
C21 .0183(8) .1248(6) .0830(3) .121(3) Uani . . . C
H1 .59483 .55855 .10045 .0545 Uiso calc . . H
H4 .48034 .19042 .07398 .0504 Uiso calc . . H
H13A .28614 .57763 .10802 .0625 Uiso calc . . H
H13B .29201 .50598 .15794 .0625 Uiso calc . . H
H2' .73111 .37147 .15385 .0601 Uiso calc . . H
H18A .57280 .50838 .20403 .0792 Uiso calc . . H
H18B .44439 .56467 .23033 .0792 Uiso calc . . H
H6' .60118 .04715 .12864 .0729 Uiso calc . . H
H4' .93240 .11967 .23941 .0719 Uiso calc . . H
H7A .81312 .46913 .01790 .0645 Uiso calc . . H
H7B .66774 .53533 -.00483 .0645 Uiso calc . . H
H12A .99336 .56856 .07469 .0769 Uiso calc . . H
H12B .88896 .51498 .11141 .0769 Uiso calc . . H
H5' .77696 -.01083 .19366 .0826 Uiso calc . . H
H11A .86293 .69285 .14881 .0987 Uiso calc . . H
H11B 1.03430 .66184 .15242 .0987 Uiso calc . . H
H14A .29850 .71880 .18901 .0779 Uiso calc . . H
H14B .33101 .76013 .13552 .0779 Uiso calc . . H
H16A .64111 .83111 .25602 .0960 Uiso calc . . H
H16B .49175 .77085 .26646 .0960 Uiso calc . . H
H17A .67277 .63192 .26938 .0924 Uiso calc . . H
H17B .71958 .67113 .21739 .0924 Uiso calc . . H
H8A .72040 .72528 .00218 .0942 Uiso calc . . H
H8B .89163 .69249 .00855 .0942 Uiso calc . . H
H15A .56175 .83671 .17034 .0992 Uiso calc . . H
H15B .43360 .89005 .19782 .0992 Uiso calc . . H
H20A .10231 .14664 .15556 .0972 Uiso calc . . H
H20B .15797 .03375 .13226 .0972 Uiso calc . . H
H10A 1.06510 .77932 .08582 .1123 Uiso calc . . H
H10B .98619 .85119 .12456 .1123 Uiso calc . . H
H22A .60179 .09566 -.06060 .1452 Uiso calc . . H
H22B .65663 -.00396 -.02360 .1452 Uiso calc . . H
H22C .77030 .08994 -.03652 .1452 Uiso calc . . H
H9A .75462 .83162 .07636 .1259 Uiso calc . . H
H9B .86733 .87602 .04039 .1259 Uiso calc . . H
H21A -.00631 .20392 .07756 .1567 Uiso calc . . H
H21B -.06925 .08390 .09023 .1567 Uiso calc . . H
H21C .05283 .09356 .05333 .1567 Uiso calc . . H
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
O4 .127(3) .062(3) .134(4) .003(2) -.072(3) -.015(2)
O3 .092(3) .101(3) .093(3) -.002(2) -.049(2) .014(2)
O2 .111(3) .065(2) .062(2) -.014(2) .042(2) -.0048(17)
O5 .0502(18) .064(2) .116(3) -.0087(16) .0343(19) -.0229(19)
O1 .104(3) .0476(19) .066(2) .0000(18) .0393(19) -.0091(15)
O6 .0507(17) .0490(18) .089(2) -.0187(14) .0255(16) -.0022(16)
N1 .0419(17) .0378(18) .0461(18) -.0102(15) .0057(15) -.0057(15)
N2 .070(3) .069(3) .060(3) .003(2) -.021(2) .001(2)
N3 .0448(18) .0469(19) .0457(19) -.0123(16) -.0014(16) .0057(16)
N4 .057(2) .037(2) .0438(18) -.0007(16) .0032(16) -.0033(15)
C4 .038(2) .038(2) .039(2) -.0082(18) .0023(17) -.0034(17)
C6 .034(2) .048(2) .036(2) -.0053(18) -.0031(17) .0028(18)
C1' .040(2) .039(2) .042(2) -.0021(18) .0127(18) .0005(18)
C3 .037(2) .039(2) .038(2) -.0052(18) .0041(17) -.0010(18)
C13 .046(2) .045(2) .053(2) -.001(2) .0038(19) -.008(2)
C5 .037(2) .044(2) .040(2) -.0039(18) .0044(17) -.0006(18)
C2 .037(2) .043(2) .037(2) -.0035(18) -.0004(17) -.0010(18)
C2' .047(2) .039(2) .051(2) .005(2) -.001(2) .004(2)
C3' .046(2) .047(2) .046(2) .003(2) .002(2) .004(2)
C19 .042(2) .044(2) .055(3) -.009(2) .007(2) -.004(2)
C18 .067(3) .063(3) .051(3) .006(2) .002(2) .005(2)
C6' .060(3) .041(2) .067(3) -.005(2) .011(2) .005(2)
C4' .054(3) .059(3) .053(2) .010(2) .011(2) .016(2)
C7 .053(2) .053(3) .042(2) -.012(2) .005(2) .005(2)
C12 .050(2) .066(3) .058(3) -.011(2) -.004(2) .004(2)
C5A .054(3) .048(3) .048(2) .002(2) .008(2) -.001(2)
C5' .067(3) .045(3) .079(3) .007(3) .013(3) .022(3)
C11 .074(3) .093(4) .059(3) -.035(3) .005(3) -.005(3)
C14 .074(3) .044(3) .062(3) .006(3) .007(2) -.008(2)
C16 .076(3) .074(4) .072(3) -.011(3) .008(3) -.023(3)
C17 .065(3) .086(4) .059(3) -.003(3) -.006(2) -.018(3)
C8 .082(3) .058(3) .073(3) -.025(3) -.010(3) .019(3)
C15 .095(4) .043(3) .091(4) -.007(3) .009(3) -.015(3)
C20 .069(3) .066(3) .101(4) -.027(3) .020(3) -.007(3)
C10 .093(4) .083(4) .083(4) -.040(3) .009(3) -.015(3)
C22 .185(7) .050(3) .122(5) -.004(4) .103(5) -.020(3)
C9 .116(5) .053(3) .118(3) -.022(3) .002(4) .011(3)
C21 .101(5) .127(6) .138(6) -.036(4) .034(5) -.021(5)
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
O4 N2 . . 1.216(6) yes
O3 N2 . . 1.203(5) yes
O2 C5A . . 1.207(6) yes
O5 C19 . . 1.197(5) yes
O1 C5A . . 1.364(5) yes
O1 C22 . . 1.460(7) yes
O6 C19 . . 1.356(5) yes
O6 C20 . . 1.440(6) yes
N1 C6 . . 1.371(5) yes
N1 C2 . . 1.372(5) yes
N1 H1 . . .860 no
N2 C3' . . 1.469(6) yes
N3 C7 . . 1.462(5) yes
N3 C12 . . 1.466(5) yes
N3 C8 . . 1.450(6) yes
N4 C13 . . 1.467(5) yes
N4 C18 . . 1.457(5) yes
N4 C14 . . 1.459(5) yes
C4 C1' . . 1.525(5) yes
C4 C3 . . 1.516(5) yes
C4 C5 . . 1.524(5) yes
C4 H4 . . .980 no
C6 C5 . . 1.360(5) yes
C6 C7 . . 1.522(6) yes
C1' C2' . . 1.387(5) n
C1' C6' . . 1.398(6) n
C3 C2 . . 1.360(5) yes
C3 C19 . . 1.475(6) yes
C13 C2 . . 1.502(6) yes
C13 H13A . . .970 no
C13 H13B . . .970 no
C5 C5A . . 1.454(6) yes
C2' C3' . . 1.378(5) n
C2' H2' . . .930 no
C3' C4' . . 1.377(6) n
C18 C17 . . 1.513(6) n
C18 H18A . . .970 no
C18 H18B . . .970 no
C6' C5' . . 1.384(6) n
C6' H6' . . .930 no
C4' C5' . . 1.372(6) n
C4' H4' . . .930 no
C7 H7A . . .970 no
C7 H7B . . .970 no
C12 C11 . . 1.508(7) n
C12 H12A . . .970 no
C12 H12B . . .970 no
C5' H5' . . .930 no
C11 C10 . . 1.494(8) n
C11 H11A . . .970 no
C11 H11B . . .970 no
C14 C15 . . 1.518(7) n
C14 H14A . . .970 no
C14 H14B . . .970 no
C16 C17 . . 1.502(7) n
C16 C15 . . 1.513(7) n
C16 H16A . . .970 no
C16 H16B . . .970 no
C17 H17A . . .970 no
C17 H17B . . .970 no
C8 C9 . . 1.513(7) n
C8 H8A . . .970 no
C8 H8B . . .970 no
C15 H15A . . .970 no
C15 H15B . . .970 no
C20 C21 . . 1.461(8) yes
C20 H20A . . .970 no
C20 H20B . . .970 no
C10 C9 . . 1.521(8) n
C10 H10A . . .970 no
C10 H10B . . .970 no
C22 H22A . . .960 no
C22 H22B . . .960 no
C22 H22C . . .960 no
C9 H9A . . .970 no
C9 H9B . . .970 no
C21 H21A . . .960 no
C21 H21B . . .960 no
C21 H21C . . .960 no