#------------------------------------------------------------------------------
#$Date: 2008-01-26 14:05:32 +0100 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2100199.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_2100199
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  115
_journal_page_last  121
_chemical_name_common  Strychnine
_chemical_formula_moiety  'C21 H22 N2 O2'
_chemical_formula_sum  'C21 H22 N2 O2'
_chemical_formula_analytical  'C21 H22 N2 O2'
_chemical_formula_weight  334.41
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
  +X,+Y,+Z
  1/2-X,-Y,1/2+Z
  1/2+X,1/2-Y,-Z
  -X,1/2+Y,1/2-Z
_cell_length_a  11.3260(10)
_cell_length_b  11.7650(10)
_cell_length_c  11.9940(10)
_cell_angle_alpha  90
_cell_angle_beta  90
_cell_angle_gamma  90
_cell_volume  1598.232
_cell_formula_units_Z  4
_cell_measurement_temperature  25
_diffrn_ambient_temperature  25
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
  O(18) 0.46221(4) -0.01401(3) 1.00074(3) 0.01 1
  O(21) 0.86980(4) -0.00856(5) 0.91700(4) 0.014 1
  N(5) 0.72494(3) 0.08403(3) 0.82039(3) 0.008 1
  N(14) 0.39487(3) 0.29342(3) 0.73318(3) 0.01 1
  C(1) 0.51641(3) 0.32478(3) 0.77090(3) 0.009 1
  C(2) 0.51928(4) 0.35290(3) 0.89489(3) 0.01 1
  C(3) 0.47940(3) 0.24768(3) 0.96068(3) 0.009 1
  C(4) 0.57772(3) 0.15851(3) 0.94712(3) 0.008 1
  C(5) 0.60096(3) 0.12591(3) 0.82495(3) 0.007 1
  C(6) 0.79614(3) 0.16320(3) 0.76226(3) 0.009 1
  C(7) 0.91839(4) 0.16266(4) 0.74528(3) 0.012 1
  C(8) 0.96748(4) 0.25370(5) 0.68553(4) 0.014 1
  C(9) 0.89736(4) 0.34188(5) 0.64379(4) 0.014 1
  C(10) 0.77473(4) 0.33900(4) 0.65910(3) 0.011 1
  C(11) 0.72478(3) 0.24952(3) 0.71820(3) 0.009 1
  C(12) 0.59602(3) 0.22350(3) 0.73728(3) 0.007 1
  C(13) 0.53303(3) 0.18504(3) 0.62941(3) 0.009 1
  C(14) 0.40296(4) 0.19055(3) 0.66307(3) 0.01 1
  C(15) 0.30934(4) 0.28253(4) 0.82490(4) 0.012 1
  C(16) 0.35860(3) 0.21060(3) 0.91819(3) 0.01 1
  C(17) 0.30358(4) 0.11761(4) 0.95701(3) 0.011 1
  C(18) 0.35932(4) 0.04184(4) 1.04373(4) 0.012 1
  C(19) 0.56986(3) 0.04807(3) 1.01524(3) 0.009 1
  C(20) 0.66853(4) -0.03466(3) 0.97824(3) 0.01 1
  C(21) 0.76467(3) 0.01436(3) 0.90441(3) 0.009 1
  H(1) 0.54751 0.39733 0.72578 0.011(3) 1
  H(2A) 0.46011 0.42155 0.9133 0.029(4) 1
  H(2B) 0.60781 0.37822 0.91497 0.027(4) 1
  H(3) 0.47307 0.26923 1.0471 0.022(3) 1
  H(4) 0.65631 0.20145 0.97313 0.026(3) 1
  H(5) 0.54418 0.05783 0.79953 0.021(3) 1
  H(7) 0.97671 0.09609 0.77505 0.016(3) 1
  H(8) 1.06224 0.25338 0.67359 0.029(4) 1
  H(9) 0.93831 0.4119 0.59979 0.032(5) 1
  H(10) 0.71905 0.40614 0.62646 0.033(5) 1
  H(13A) 0.55294 0.24411 0.56378 0.022(4) 1
  H(13B) 0.56427 0.10422 0.60051 0.017(4) 1
  H(14A) 0.34293 0.19328 0.59387 0.025(4) 1
  H(14B) 0.37853 0.11837 0.71276 0.014(3) 1
  H(15A) 0.23177 0.24494 0.78906 0.031(4) 1
  H(15B) 0.2893 0.36629 0.85479 0.027(4) 1
  H(17) 0.21904 0.09524 0.92405 0.033(4) 1
  H(18A) 0.38115 0.08633 1.11912 0.023(4) 1
  H(18B) 0.2988 -0.02389 1.06773 0.016(4) 1
  H(19) 0.57498 0.067 1.10231 0.014(3) 1
  H(20A) 0.70794 -0.07555 1.04897 0.014(4) 1
  H(20B) 0.62369 -0.09942 0.93164 0.016(4) 1
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
  O(18) 0.01030(10) 0.00940(10) 0.01070(10) -0.00150(10) 0.00060(10)
  0.00030(10)
  O(21) 0.00970(10) 0.0190(2) 0.01390(10) 0.00600(10) -0.00080(10) 0.00280(10)
  N(5) 0.00804(9) 0.00943(11) 0.00796(9) 0.00201(9) 0.00002(8) 0.00068(9)
  N(14) 0.00930(10) 0.01060(10) 0.00910(10) 0.00190(10) -0.00040(10)
  0.00020(10)
  C(1) 0.01010(10) 0.00720(10) 0.00840(10) 0.00100(10) -0.00010(10)
  0.00030(10)
  C(2) 0.01290(10) 0.00720(10) 0.00930(10) 0.00080(10) 0.00010(10)
  -0.00100(10)
  C(3) 0.00990(10) 0.00830(10) 0.00790(10) 0.00090(10) 0.00060(10)
  -0.00090(10)
  C(4) 0.00830(10) 0.00740(10) 0.00690(10) 0.00030(10) -0.00020(10)
  -0.00030(10)
  C(5) 0.00794(9) 0.00689(10) 0.00666(9) 0.00051(8) -0.00017(8) 0.00007(8)
  C(6) 0.00760(10) 0.01180(10) 0.00770(10) 0.00060(10) 0.00040(10)
  -0.00010(10)
  C(7) 0.00800(10) 0.0192(2) 0.00980(10) 0.00110(10) 0.00060(10) -0.00060(10)
  C(8) 0.00880(10) 0.0240(2) 0.01050(10) -0.00320(10) 0.00140(10) -0.00030(10)
  C(9) 0.01170(10) 0.0195(2) 0.01090(10) -0.00560(10) 0.00160(10) 0.00100(10)
  C(10) 0.01140(10) 0.01280(10) 0.01020(10) -0.00320(10) 0.00090(10)
  0.00180(10)
  C(11) 0.00830(10) 0.00960(10) 0.00780(10) -0.00100(10) 0.00060(10)
  0.00080(10)
  C(12) 0.00800(10) 0.00730(10) 0.00680(10) 0.00030(10) 0.00000(10)
  0.00020(10)
  C(13) 0.00960(10) 0.01000(10) 0.00730(10) 0.00020(10) -0.00070(10)
  -0.00040(10)
  C(14) 0.00930(10) 0.01130(10) 0.00980(10) 0.00000(10) -0.00150(10)
  -0.00050(10)
  C(15) 0.00900(10) 0.01400(10) 0.01160(10) 0.00350(10) 0.00070(10)
  0.00080(10)
  C(16) 0.00880(10) 0.01090(10) 0.00950(10) 0.00100(10) 0.00110(10)
  0.00000(10)
  C(17) 0.00940(10) 0.01270(10) 0.01140(10) -0.00070(10) 0.00150(10)
  0.00000(10)
  C(18) 0.01170(10) 0.01350(10) 0.01020(10) -0.00160(10) 0.00260(10)
  0.00090(10)
  C(19) 0.01030(10) 0.00840(10) 0.00700(10) -0.00010(10) -0.00030(10)
  0.00030(10)
  C(20) 0.01180(10) 0.00900(10) 0.00980(10) 0.00180(10) -0.00080(10)
  0.00140(10)
  C(21) 0.00960(10) 0.01050(10) 0.00840(10) 0.00320(10) -0.00090(10)
  0.00050(10)
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
  O(18) C(18) 1_555 1_555 1.4338(6) yes
  O(18) C(19) 1_555 1_555 1.4319(5) yes
  O(21) C(21) 1_555 1_555 1.2301(6) yes
  N(5) C(5) 1_555 1_555 1.4891(5) yes
  N(5) C(6) 1_555 1_555 1.4156(5) yes
  N(5) C(21) 1_555 1_555 1.3747(5) yes
  N(14) C(1) 1_555 1_555 1.4952(5) yes
  N(14) C(14) 1_555 1_555 1.4766(5) yes
  N(14) C(15) 1_555 1_555 1.4715(5) yes
  C(1) C(2) 1_555 1_555 1.5238(5) yes
  C(1) C(12) 1_555 1_555 1.5477(5) yes
  C(1) H(1) 1_555 1_555 1.0703(4) yes
  C(2) C(3) 1_555 1_555 1.5359(5) yes
  C(2) H(2A) 1_555 1_555 1.0725(4) yes
  C(2) H(2B) 1_555 1_555 1.0734(4) yes
  C(3) C(4) 1_555 1_555 1.5385(5) yes
  C(3) C(16) 1_555 1_555 1.5238(5) yes
  C(3) H(3) 1_555 1_555 1.0696(3) yes
  C(4) C(5) 1_555 1_555 1.5374(5) yes
  C(4) C(19) 1_555 1_555 1.5374(5) yes
  C(4) H(4) 1_555 1_555 1.0699(4) yes
  C(5) C(12) 1_555 1_555 1.5579(5) yes
  C(5) H(5) 1_555 1_555 1.0715(4) yes
  C(6) C(7) 1_555 1_555 1.3996(5) yes
  C(6) C(11) 1_555 1_555 1.4014(5) yes
  C(7) C(8) 1_555 1_555 1.4036(7) yes
  C(7) H(7) 1_555 1_555 1.0849(5) yes
  C(8) C(9) 1_555 1_555 1.3991(7) yes
  C(8) H(8) 1_555 1_555 1.0828(4) yes
  C(9) C(10) 1_555 1_555 1.4014(6) yes
  C(9) H(9) 1_555 1_555 1.0827(5) yes
  C(10) C(11) 1_555 1_555 1.3896(5) yes
  C(10) H(10) 1_555 1_555 1.0840(5) yes
  C(11) C(12) 1_555 1_555 1.5076(5) yes
  C(12) C(13) 1_555 1_555 1.5452(5) yes
  C(13) C(14) 1_555 1_555 1.5288(5) yes
  C(13) H(13A) 1_555 1_555 1.0740(4) yes
  C(13) H(13B) 1_555 1_555 1.0722(4) yes
  C(14) H(14A) 1_555 1_555 1.0733(4) yes
  C(14) H(14B) 1_555 1_555 1.0737(4) yes
  C(15) C(16) 1_555 1_555 1.5098(6) yes
  C(15) H(15A) 1_555 1_555 1.0735(4) yes
  C(15) H(15B) 1_555 1_555 1.0729(4) yes
  C(16) C(17) 1_555 1_555 1.3425(6) yes
  C(17) C(18) 1_555 1_555 1.5083(6) yes
  C(17) H(17) 1_555 1_555 1.0689(4) yes
  C(18) H(18A) 1_555 1_555 1.0736(4) yes
  C(18) H(18B) 1_555 1_555 1.0727(4) yes
  C(19) C(20) 1_555 1_555 1.5470(5) yes
  C(19) H(19) 1_555 1_555 1.0694(4) yes
  C(20) C(21) 1_555 1_555 1.5175(6) yes
  C(20) H(20A) 1_555 1_555 1.0726(4) yes
  C(20) H(20B) 1_555 1_555 1.0727(4) yes
  H(2A) H(2B) 1_555 1_555 1.748797 yes
  H(13A) H(13B) 1_555 1_555 1.708529 yes
  H(14A) H(14B) 1_555 1_555 1.724028 yes
  H(15A) H(15B) 1_555 1_555 1.756255 yes
  H(18A) H(18B) 1_555 1_555 1.712115 yes
  H(20A) H(20B) 1_555 1_555 1.723377 yes