data_2009029
_journal_name_full  'Acta Crystallographica'
_journal_year  1999
_journal_volume  C55
_journal_page_first  1710
_journal_page_last  1711
_publ_section_title
;
(-)-Sparteinium bromide
;
loop_
_publ_author_name
  'Alessandra Farina'
  'Stefano Valdo Meille'
  'Maria Teresa Messina'
  'Pierangelo Metrangolo'
  'Giuseppe Resnati'
_chemical_formula_moiety  'C15 H27 N2 1+, Br 1-'
_chemical_formula_sum  'C15 H27 Br N2'
_chemical_formula_weight  315.30
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z'
_cell_length_a  8.3779(5)
_cell_length_b  10.7496(8)
_cell_length_c  8.3805(5)
_cell_angle_alpha  90.00
_cell_angle_beta  101.099(6)
_cell_angle_gamma  90.00
_cell_volume  740.62(7)
_cell_formula_units_Z  2
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.414
_diffrn_ambient_temperature  293(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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Br1  .85808(18)  .74533(13) 1.14789(12)  .0890(6) Uani d . 1 . . Br
  N16  .9214(7)  .7906(6)  .7302(7)  .0351(15) Uani d . 1 . . N
  C15  .7676(9)  .8636(8)  .7153(10)  .0450(19) Uani d . 1 . . C
  H15A  .7934  .9517  .7193  .054 Uiso calc R 1 . . H
  H15B  .7168  .8447  .8072  .054 Uiso calc R 1 . . H
  C14  .6467(12)  .8358(10)  .5574(12)  .056(2) Uani d . 1 . . C
  H14A  .5457  .8796  .5581  .067 Uiso calc R 1 . . H
  H14B  .6907  .8655  .4655  .067 Uiso calc R 1 . . H
  C13  .6131(13)  .6962(10)  .5388(13)  .059(3) Uani d . 1 . . C
  H13A  .5556  .6684  .6222  .071 Uiso calc R 1 . . H
  H13B  .5449  .6798  .4335  .071 Uiso calc R 1 . . H
  C12  .7698(10)  .6267(8)  .5534(9)  .0424(18) Uani d . 1 . . C
  H12A  .8209  .6484  .4626  .051 Uiso calc R 1 . . H
  H12B  .7475  .5381  .5476  .051 Uiso calc R 1 . . H
  C11  .8862(10)  .6554(8)  .7113(10)  .0366(17) Uani d . 1 . . C
  H11  .8337  .6296  .8009  .044 Uiso calc R 1 . . H
  C17 1.0263(10)  .8404(9)  .6217(10)  .0448(19) Uani d . 1 . . C
  H17A 1.0451  .9285  .6419  .054 Uiso calc R 1 . . H
  H17B  .9733  .8297  .5090  .054 Uiso calc R 1 . . H
  C7 1.1888(9)  .7701(8)  .6546(10)  .044(2) Uani d . 1 . . C
  H7 1.2562  .8026  .5805  .053 Uiso calc R 1 . . H
  C8 1.1547(11)  .6337(9)  .6143(11)  .0479(19) Uani d . 1 . . C
  H8A 1.2557  .5872  .6285  .057 Uiso calc R 1 . . H
  H8B 1.0983  .6247  .5024  .057 Uiso calc R 1 . . H
  C9 1.0490(10)  .5858(7)  .7303(9)  .0397(17) Uani d . 1 . . C
  H9 1.0257  .4977  .7061  .048 Uiso calc R 1 . . H
  C10 1.1454(11)  .5955(8)  .9034(11)  .0465(19) Uani d . 1 . . C
  H10A 1.0799  .5642  .9784  .056 Uiso calc R 1 . . H
  H10B 1.2422  .5443  .9143  .056 Uiso calc R 1 . . H
  N1 1.1933(7)  .7257(6)  .9463(7)  .0384(14) Uani d . 1 . . N
  H1 1.0999  .7699  .9417  .046 Uiso calc R 1 . . H
  C6 1.2834(9)  .7840(7)  .8268(11)  .047(2) Uani d . 1 . . C
  H6 1.3864  .7392  .8340  .056 Uiso calc R 1 . . H
  C5 1.3242(12)  .9211(8)  .8758(13)  .058(2) Uani d . 1 . . C
  H5A 1.3902  .9564  .8040  .069 Uiso calc R 1 . . H
  H5B 1.2242  .9687  .8631  .069 Uiso calc R 1 . . H
  C4 1.4150(13)  .9311(10) 1.0504(15)  .071(3) Uani d . 1 . . C
  H4A 1.5218  .8937 1.0599  .085 Uiso calc R 1 . . H
  H4B 1.4295 1.0180 1.0805  .085 Uiso calc R 1 . . H
  C3 1.3226(14)  .8661(11) 1.1645(12)  .067(3) Uani d . 1 . . C
  H3A 1.3866  .8685 1.2740  .081 Uiso calc R 1 . . H
  H3B 1.2216  .9102 1.1648  .081 Uiso calc R 1 . . H
  C2 1.2856(12)  .7342(12) 1.1163(10)  .059(2) Uani d . 1 . . C
  H2A 1.3864  .6879 1.1260  .071 Uiso calc R 1 . . H
  H2B 1.2222  .6969 1.1893  .071 Uiso calc R 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
  Br1  .1630(13)  .0570(7)  .0593(6)  -.0270(8)  .0523(6)  -.0099(6)
  N16  .037(3)  .040(4)  .029(3)  .002(3)  .006(2)  -.002(2)
  C15  .042(4)  .045(5)  .045(4)  .008(4)  .003(3)  -.005(4)
  C14  .050(5)  .068(7)  .044(5)  .015(5)  -.001(4)  -.003(4)
  C13  .057(5)  .067(6)  .046(5)  -.003(4)  -.008(4)  -.005(4)
  C12  .049(4)  .043(5)  .034(4)  -.014(4)  .004(3)  -.005(3)
  C11  .046(4)  .029(4)  .034(4)  -.005(3)  .005(3)  .002(3)
  C17  .047(4)  .045(5)  .042(4)  -.005(4)  .007(3)  .005(3)
  C7  .046(4)  .039(6)  .052(4)  -.001(4)  .020(3)  -.004(4)
  C8  .046(4)  .049(5)  .051(5)  .004(4)  .016(4)  -.012(4)
  C9  .051(4)  .027(4)  .040(4)  .003(3)  .005(3)  -.008(3)
  C10  .057(5)  .026(4)  .052(4)  .011(4)  .001(4)  .007(3)
  N1  .042(3)  .027(4)  .042(3)  .008(3)  -.003(2)  -.003(3)
  C6  .037(4)  .038(5)  .065(5)  .002(3)  .009(4)  -.009(4)
  C5  .053(5)  .041(5)  .077(6)  -.012(4)  .008(4)  -.005(4)
  C4  .060(6)  .049(6)  .098(8)  -.010(5)  .002(5)  -.029(6)
  C3  .071(6)  .064(7)  .056(5)  .011(5)  -.017(5)  -.018(5)
  C2  .066(5)  .057(6)  .046(4)  .003(6)  -.013(4)  -.002(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N16 C17 . 1.481(10) y
  N16 C11 . 1.486(11) y
  N16 C15 . 1.494(10) y
  C15 C14 . 1.533(11) ?
  C14 C13 . 1.529(15) ?
  C13 C12 . 1.496(14) ?
  C12 C11 . 1.517(10) ?
  C11 C9 . 1.536(12) ?
  C17 C7 . 1.535(12) ?
  C7 C6 . 1.514(11) ?
  C7 C8 . 1.519(13) ?
  C8 C9 . 1.525(12) ?
  C9 C10 . 1.522(11) ?
  C10 N1 . 1.480(11) y
  N1 C2 . 1.488(9) y
  N1 C6 . 1.502(10) y
  C6 C5 . 1.551(12) ?
  C5 C4 . 1.517(15) ?
  C4 C3 . 1.512(18) ?
  C3 C2 . 1.491(17) ?