data_2100201
_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  15
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) 0.46248(3) -0.01413(3) 1.00094(3) 0.007 1
  O(21) 0.86981(3) -0.00873(4) 0.91689(4) 0.01 1
  N(5) 0.72505(3) 0.08409(3) 0.82040(3) 0.006 1
  N(14) 0.39481(3) 0.29346(3) 0.73327(3) 0.007 1
  C(1) 0.51621(3) 0.32496(3) 0.77095(3) 0.006 1
  C(2) 0.51925(3) 0.35316(3) 0.89498(3) 0.007 1
  C(3) 0.47947(3) 0.24781(3) 0.96088(3) 0.006 1
  C(4) 0.57776(3) 0.15854(3) 0.94728(3) 0.005 1
  C(5) 0.60106(3) 0.12587(3) 0.82498(3) 0.005 1
  C(6) 0.79610(3) 0.16338(3) 0.76201(3) 0.006 1
  C(7) 0.91828(3) 0.16285(3) 0.74512(3) 0.008 1
  C(8) 0.96745(3) 0.25393(4) 0.68538(3) 0.01 1
  C(9) 0.89720(3) 0.34216(4) 0.64361(3) 0.009 1
  C(10) 0.77455(3) 0.33933(3) 0.65887(3) 0.008 1
  C(11) 0.72463(3) 0.24964(3) 0.71815(3) 0.006 1
  C(12) 0.59600(3) 0.22360(3) 0.73717(3) 0.005 1
  C(13) 0.53274(3) 0.18501(3) 0.62930(3) 0.007 1
  C(14) 0.40285(3) 0.19036(3) 0.66316(3) 0.007 1
  C(15) 0.30929(3) 0.28265(3) 0.82496(3) 0.008 1
  C(16) 0.35852(3) 0.21058(3) 0.91844(3) 0.007 1
  C(17) 0.30377(3) 0.11751(3) 0.95740(3) 0.008 1
  C(18) 0.35959(3) 0.04162(3) 1.04419(3) 0.008 1
  C(19) 0.57002(3) 0.04793(3) 1.01543(3) 0.006 1
  C(20) 0.66872(3) -0.03483(3) 0.97829(3) 0.007 1
  C(21) 0.76471(3) 0.01430(3) 0.90438(3) 0.006 1
  H(1) 0.54496 0.39752 0.72468 0.023(5) 1
  H(2A) 0.46336 0.4238 0.91491 0.032(5) 1
  H(2B) 0.60815 0.37689 0.91582 0.020(5) 1
  H(3) 0.47233 0.27007 1.04701 0.015(4) 1
  H(4) 0.65616 0.20221 0.97294 0.024(4) 1
  H(5) 0.54424 0.05822 0.79907 0.012(3) 1
  H(7) 0.97491 0.09587 0.77662 0.026(5) 1
  H(8) 1.06206 0.25396 0.67125 0.022(5) 1
  H(9) 0.93665 0.41238 0.59865 0.014(4) 1
  H(10) 0.719 0.40505 0.62355 0.032(5) 1
  H(13A) 0.5525 0.24337 0.56317 0.021(5) 1
  H(13B) 0.56305 0.10419 0.59972 0.027(5) 1
  H(14A) 0.3443 0.19498 0.59296 0.014(4) 1
  H(14B) 0.37958 0.11786 0.7126 0.028(5) 1
  H(15A) 0.23052 0.24365 0.79305 0.036(6) 1
  H(15B) 0.28762 0.36592 0.85484 0.033(5) 1
  H(17) 0.21886 0.09685 0.92371 0.019(4) 1
  H(18A) 0.3819 0.08681 1.1189 0.019(5) 1
  H(18B) 0.29988 -0.02459 1.06863 0.018(5) 1
  H(19) 0.57593 0.06969 1.10184 0.022(4) 1
  H(20A) 0.70592 -0.0748 1.05056 0.034(6) 1
  H(20B) 0.62577 -0.0996 0.93021 0.020(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) 0.00673(9) 0.00637(8) 0.00816(10) -0.00059(7) 0.00034(8) 0.00012(10)
  O(21) 0.00650(10) 0.01260(10) 0.01010(10) 0.00340(10) -0.00060(10)
  0.00270(10)
  N(5) 0.00523(8) 0.00652(8) 0.00558(9) 0.00135(7) 0.00034(7) 0.00129(9)
  N(14) 0.00573(8) 0.00747(9) 0.00649(9) 0.00100(7) -0.00005(7) 0.00012(10)
  C(1) 0.00665(9) 0.00503(8) 0.00580(9) 0.00048(7) 0.00016(7) 0.00020(9)
  C(2) 0.00830(10) 0.00520(10) 0.00630(10) 0.00030(10) 0.00010(10)
  -0.00060(10)
  C(3) 0.00657(9) 0.00577(8) 0.00541(9) 0.00051(7) 0.00042(7) -0.00023(9)
  C(4) 0.00578(8) 0.00515(8) 0.00529(9) 0.00035(7) 0.00001(7) 0.00022(9)
  C(5) 0.00526(8) 0.00512(8) 0.00465(8) 0.00032(7) 0.00011(7) 0.00039(9)
  C(6) 0.00492(8) 0.00748(9) 0.00599(9) 0.00047(7) 0.00065(7) 0.00058(10)
  C(7) 0.00543(9) 0.01169(11) 0.00782(10) 0.00075(8) 0.00077(8) 0.00046(11)
  C(8) 0.00610(10) 0.01420(10) 0.00850(10) -0.00150(10) 0.00110(10)
  0.00070(10)
  C(9) 0.00780(10) 0.01140(10) 0.00860(10) -0.00280(10) 0.00130(10)
  0.00130(10)
  C(10) 0.00736(9) 0.00814(10) 0.00806(10) -0.00144(8) 0.00085(8) 0.00188(10)
  C(11) 0.00534(8) 0.00641(8) 0.00612(9) -0.00048(7) 0.00044(7) 0.00110(9)
  C(12) 0.00511(8) 0.00506(8) 0.00513(9) 0.00024(6) -0.00017(7) 0.00005(9)
  C(13) 0.00686(9) 0.00727(9) 0.00538(9) 0.00022(7) -0.00045(7) -0.00059(10)
  C(14) 0.00649(9) 0.00806(10) 0.00739(10) -0.00025(8) -0.00097(8)
  -0.00096(10)
  C(15) 0.00584(9) 0.00912(10) 0.00775(10) 0.00177(8) 0.00048(8) 0.00062(11)
  C(16) 0.00591(9) 0.00725(9) 0.00654(10) 0.00053(7) 0.00045(7) 0.00040(10)
  C(17) 0.00633(9) 0.00823(10) 0.00800(11) -0.00050(8) 0.00047(8) 0.00061(10)
  C(18) 0.00790(10) 0.00880(10) 0.00750(10) -0.00050(10) 0.00150(10)
  0.00100(10)
  C(19) 0.00673(9) 0.00591(9) 0.00522(9) 0.00019(7) -0.00024(7) 0.00034(9)
  C(20) 0.00773(9) 0.00608(9) 0.00745(10) 0.00117(7) 0.00034(8) 0.00111(10)
  C(21) 0.00609(9) 0.00674(9) 0.00625(10) 0.00165(7) -0.00030(7) 0.00077(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 1.4335(5) yes
  O(18) C(19) 1_555 1_555 1.4297(5) yes
  O(21) C(21) 1_555 1_555 1.2284(5) yes
  N(5) C(5) 1_555 1_555 1.4872(4) yes
  N(5) C(6) 1_555 1_555 1.4178(5) yes
  N(5) C(21) 1_555 1_555 1.3761(5) yes
  N(14) C(1) 1_555 1_555 1.4924(5) yes
  N(14) C(14) 1_555 1_555 1.4808(5) yes
  N(14) C(15) 1_555 1_555 1.4705(5) yes
  C(1) C(2) 1_555 1_555 1.5255(5) yes
  C(1) C(12) 1_555 1_555 1.5509(4) yes
  C(1) H(1) 1_555 1_555 1.0703(3) yes
  C(2) C(3) 1_555 1_555 1.5393(5) yes
  C(2) H(2A) 1_555 1_555 1.0724(3) yes
  C(2) H(2B) 1_555 1_555 1.0731(3) yes
  C(3) C(4) 1_555 1_555 1.5392(4) yes
  C(3) C(16) 1_555 1_555 1.5240(5) yes
  C(3) H(3) 1_555 1_555 1.0696(3) yes
  C(4) C(5) 1_555 1_555 1.5403(5) yes
  C(4) C(19) 1_555 1_555 1.5414(5) yes
  C(4) H(4) 1_555 1_555 1.0704(3) yes
  C(5) C(12) 1_555 1_555 1.5623(4) yes
  C(5) H(5) 1_555 1_555 1.0701(3) yes
  C(6) C(7) 1_555 1_555 1.3965(4) yes
  C(6) C(11) 1_555 1_555 1.4014(5) yes
  C(7) C(8) 1_555 1_555 1.4055(6) yes
  C(7) H(7) 1_555 1_555 1.0845(4) yes
  C(8) C(9) 1_555 1_555 1.4014(6) yes
  C(8) H(8) 1_555 1_555 1.0832(4) yes
  C(9) C(10) 1_555 1_555 1.3994(5) yes
  C(9) H(9) 1_555 1_555 1.0840(4) yes
  C(10) C(11) 1_555 1_555 1.3936(5) yes
  C(10) H(10) 1_555 1_555 1.0836(4) yes
  C(11) C(12) 1_555 1_555 1.5042(4) yes
  C(12) C(13) 1_555 1_555 1.5475(5) yes
  C(13) C(14) 1_555 1_555 1.5254(5) yes
  C(13) H(13A) 1_555 1_555 1.0738(4) yes
  C(13) H(13B) 1_555 1_555 1.0728(3) yes
  C(14) H(14A) 1_555 1_555 1.0729(4) yes
  C(14) H(14B) 1_555 1_555 1.0732(4) yes
  C(15) C(16) 1_555 1_555 1.5133(5) yes
  C(15) H(15A) 1_555 1_555 1.0731(4) yes
  C(15) H(15B) 1_555 1_555 1.0733(4) yes
  C(16) C(17) 1_555 1_555 1.3436(5) yes
  C(17) C(18) 1_555 1_555 1.5111(5) yes
  C(17) H(17) 1_555 1_555 1.0700(4) yes
  C(18) H(18A) 1_555 1_555 1.0730(4) yes
  C(18) H(18B) 1_555 1_555 1.0729(4) yes
  C(19) C(20) 1_555 1_555 1.5478(5) yes
  C(19) H(19) 1_555 1_555 1.0705(4) yes
  C(20) C(21) 1_555 1_555 1.5167(5) yes
  C(20) H(20A) 1_555 1_555 1.0729(4) yes
  C(20) H(20B) 1_555 1_555 1.0732(4) yes
  H(2A) H(2B) 1_555 1_555 1.728333 yes
  H(13A) H(13B) 1_555 1_555 1.702185 yes
  H(14A) H(14B) 1_555 1_555 1.745671 yes
  H(15A) H(15B) 1_555 1_555 1.744632 yes
  H(18A) H(18B) 1_555 1_555 1.717068 yes
  H(20A) H(20B) 1_555 1_555 1.73017 yes