#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/10/2011078.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_2011078
loop_
_publ_author_name
'Nesterov, Vladimir N.'
'Viltchinskaia, Elena A.'
_publ_section_title
;
 6-Amino-5,5,7-tricyano-3,3a,4,5-tetrahydro-2H-indene-4-spirocyclopentane
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              872
_journal_page_last               873
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C16 H16 N4'
_chemical_formula_sum            'C16 H16 N4'
_chemical_formula_weight         264.33
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.35(4)
_cell_angle_beta                 90.89(4)
_cell_angle_gamma                92.88(4)
_cell_formula_units_Z            2
_cell_length_a                   6.417(3)
_cell_length_b                   8.963(4)
_cell_length_c                   11.902(6)
_cell_measurement_temperature    193(2)
_cell_volume                     682.4(6)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.286
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               2011078
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
N1 .3093(2) .76596(15) .42156(12) .0285(3) Uani d . 1 . . N
N2 .2241(3) 1.02541(17) .22712(14) .0422(4) Uani d . 1 . . N
N3 -.2449(2) .93172(15) .45577(12) .0335(3) Uani d . 1 . . N
N4 .3518(2) .37751(15) .44728(12) .0350(3) Uani d . 1 . . N
C1 .1424(2) .70019(15) .36676(11) .0214(3) Uani d . 1 . . C
C2 .0948(2) .54913(15) .35809(12) .0223(3) Uani d . 1 . . C
C2A -.0880(2) .48318(16) .29893(12) .0240(3) Uani d . 1 . . C
C3 -.1461(3) .33856(18) .27656(14) .0317(3) Uani d . 1 . . C
C4 -.3478(3) .32078(19) .21135(16) .0365(4) Uani d . 1 . . C
C5 -.3813(3) .47985(19) .17435(16) .0360(4) Uani d . 1 . . C
C5A -.2448(2) .58567(16) .25528(12) .0253(3) Uani d . 1 . . C
C6 -.1355(2) .72511(16) .20727(12) .0239(3) Uani d . 1 . . C
C7 -.0012(2) .80486(15) .30746(11) .0215(3) Uani d . 1 . . C
C8 -.2932(3) .83275(19) .16157(14) .0325(4) Uani d . 1 . . C
C9 -.2928(4) .8039(3) .03414(16) .0499(5) Uani d . 1 . . C
C10 -.0713(4) .7701(3) .00784(16) .0521(6) Uani d . 1 . . C
C11 .0057(3) .68415(19) .10640(13) .0311(3) Uani d . 1 . . C
C12 .1284(2) .93017(16) .26289(13) .0271(3) Uani d . 1 . . C
C13 -.1394(2) .87512(15) .39206(12) .0236(3) Uani d . 1 . . C
C14 .2361(2) .45343(16) .40849(12) .0249(3) Uani d . 1 . . C
H11 .322(3) .869(2) .4362(16) .033(5) Uiso d . 1 . . H
H12 .395(3) .712(2) .4665(17) .040(5) Uiso d . 1 . . H
H3 -.071(3) .258(2) .3011(18) .044(5) Uiso d . 1 . . H
H41 -.458(4) .284(2) .2584(19) .052(6) Uiso d . 1 . . H
H42 -.342(3) .253(2) .1469(19) .046(6) Uiso d . 1 . . H
H51 -.328(3) .487(2) .098(2) .046(6) Uiso d . 1 . . H
H52 -.530(3) .509(2) .1765(17) .042(5) Uiso d . 1 . . H
H5A -.328(3) .621(2) .3202(15) .029(4) Uiso d . 1 . . H
H81 -.241(3) .938(2) .1822(18) .045(5) Uiso d . 1 . . H
H82 -.432(3) .816(2) .1959(17) .042(5) Uiso d . 1 . . H
H91 -.385(5) .709(3) .012(2) .083(9) Uiso d . 1 . . H
H92 -.326(4) .892(3) -.001(2) .058(6) Uiso d . 1 . . H
H101 .019(4) .874(3) .005(2) .068(7) Uiso d . 1 . . H
H102 -.053(4) .719(3) -.065(2) .066(7) Uiso d . 1 . . H
H111 -.004(3) .572(2) .0898(16) .039(5) Uiso d . 1 . . H
H112 .163(3) .709(2) .1245(18) .048(6) Uiso d . 1 . . 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
N1 .0281(6) .0208(6) .0363(7) .0045(5) -.0097(5) -.0016(5)
N2 .0463(9) .0345(8) .0466(9) -.0010(7) .0010(7) .0128(7)
N3 .0327(7) .0282(7) .0386(7) .0031(6) .0044(6) -.0081(6)
N4 .0398(8) .0259(7) .0399(8) .0062(6) -.0087(6) .0051(6)
C1 .0224(7) .0217(7) .0205(6) .0066(5) .0003(5) .0007(5)
C2 .0246(7) .0198(6) .0229(7) .0050(5) .0000(5) .0011(5)
C2A .0260(7) .0230(7) .0230(7) .0030(5) .0010(5) .0003(5)
C3 .0370(9) .0233(7) .0342(8) .0013(6) -.0004(7) -.0018(6)
C4 .0360(9) .0301(8) .0414(9) -.0038(7) -.0021(7) -.0087(7)
C5 .0341(9) .0338(9) .0385(9) .0001(7) -.0102(7) -.0080(7)
C5A .0244(7) .0250(7) .0261(7) .0030(6) -.0023(6) -.0038(5)
C6 .0266(7) .0241(7) .0210(6) .0068(5) -.0038(5) -.0022(5)
C7 .0237(7) .0186(6) .0226(6) .0048(5) .0002(5) -.0002(5)
C8 .0342(9) .0327(8) .0311(8) .0116(7) -.0083(7) .0013(6)
C9 .0683(14) .0505(12) .0324(9) .0177(11) -.0149(9) .0074(8)
C10 .0811(16) .0515(12) .0269(9) .0243(11) .0085(9) .0095(8)
C11 .0384(9) .0324(8) .0229(7) .0085(7) .0040(6) -.0021(6)
C12 .0297(7) .0237(7) .0285(7) .0063(6) -.0012(6) .0031(6)
C13 .0248(7) .0188(6) .0267(7) .0020(5) -.0034(6) -.0014(5)
C14 .0301(7) .0202(7) .0243(7) .0013(6) -.0018(6) .0010(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
N1 C1 . . 1.338(2) yes
N1 H11 . . .933(19) no
N1 H12 . . .93(2) no
N2 C12 . . 1.133(2) yes
N3 C13 . . 1.139(2) yes
N4 C14 . . 1.142(2) yes
C1 C2 . . 1.370(2) yes
C1 C7 . . 1.540(2) yes
C2 C14 . . 1.428(2) yes
C2 C2A . . 1.441(2) yes
C2A C3 . . 1.341(2) yes
C2A C5A . . 1.503(2) yes
C3 C4 . . 1.496(3) no
C3 H3 . . .94(2) no
C4 C5 . . 1.541(3) no
C4 H41 . . .97(2) no
C4 H42 . . .95(2) no
C5 C5A . . 1.542(2) no
C5 H51 . . .98(2) no
C5 H52 . . 1.00(2) no
C5A C6 . . 1.545(2) yes
C5A H5A . . .993(18) no
C6 C8 . . 1.547(2) no
C6 C11 . . 1.553(2) no
C6 C7 . . 1.576(2) yes
C7 C13 . . 1.485(2) yes
C7 C12 . . 1.491(2) yes
C8 C9 . . 1.524(3) no
C8 H81 . . 1.00(2) no
C8 H82 . . 1.00(2) no
C9 C10 . . 1.502(3) no
C9 H91 . . 1.03(3) no
C9 H92 . . .95(2) no
C10 C11 . . 1.530(3) no
C10 H101 . . 1.07(3) no
C10 H102 . . .97(3) no
C11 H111 . . 1.02(2) no
C11 H112 . . 1.04(2) no