data_2010161
_journal_name_full  'Acta Crystallographica'
_journal_year  1994
_journal_volume  C50
_journal_page_first  1765
_journal_page_last  1768
_publ_section_title
;
Three Polyhalogenated Tricyclo[5.1.0.0^3,5^]octane Compounds
;
loop_
_publ_author_name
  'Lynch, V. M.'
  'Baran Jr, J. R.'
  'Lagow, R. J.'
  'Davis, Brian E.'
 '4,8-dibromo-1,3,5,7-tetramethyl-cis-transoid-cis-tricyclo[5.1.0.0^3,5^]octane'
_chemical_formula_moiety  'C12 H18 Br2'
_chemical_formula_sum  'C12 H18 Br2'
_chemical_formula_weight  322.08
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '-x,1/2+y,1/2-z'
  'x,1/2-y,1/2+z'
_cell_length_a  6.430(2)
_cell_length_b  13.437(4)
_cell_length_c  7.804(2)
_cell_angle_alpha  90
_cell_angle_beta  113.55(2)
_cell_angle_gamma  90
_cell_volume  618.2(3)
_cell_formula_units_z  2
_cell_measurement_temperature  298
_exptl_crystal_density_diffrn  1.73
_diffrn_ambient_temperature  298.0(10)
_refine_ls_R_factor_obs  0.0346
_refine_ls_wR_factor_obs  0.0346
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_calc_attached_atom
  Br 0.13627(7) 0.59033(3) 0.18891(5) 0.0523(2) uani ?
  C1 0.3094(7) 0.6329(3) 0.4412(5) 0.0390(15) uani ?
  C2 0.5584(6) 0.6094(2) 0.5370(5) 0.0350(14) uani ?
  C3 0.6687(7) 0.5480(3) 0.4342(6) 0.039(2) uani ?
  C4 0.3883(6) 0.5607(3) 0.6024(5) 0.0348(14) uani ?
  C5 0.7090(10) 0.6927(4) 0.6490(8) 0.053(2) uani ?
  C6 0.3723(9) 0.5970(4) 0.7806(6) 0.053(2) uani ?
  H1 0.258(6) 0.692(3) 0.457(5) 0.043(11) uiso ?
  H3A 0.637(6) 0.578(2) 0.311(5) 0.035(9) uiso ?
  H3B 0.819(7) 0.552(3) 0.493(5) 0.036(10) uiso ?
  H5A 0.820(8) 0.672(3) 0.755(7) 0.060(14) uiso ?
  H5B 0.635(7) 0.735(4) 0.684(5) 0.055(14) uiso ?
  H5C 0.796(8) 0.723(4) 0.582(7) 0.08(2) uiso ?
  H6A 0.219(9) 0.568(4) 0.779(8) 0.08(2) uiso ?
  H6B 0.496(11) 0.575(4) 0.889(9) 0.10(2) uiso ?
  H6C 0.372(8) 0.670(4) 0.786(6) 0.07(2) uiso ?
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
  Br 0.0528(3) 0.0560(3) 0.0374(3) 0.0067(2) 0.0067(2) 0.0043(2)
  C1 0.050(2) 0.030(2) 0.036(2) 0.009(2) 0.016(2) -0.002(2)
  C2 0.047(2) 0.023(2) 0.035(2) -0.002(2) 0.0163(14) -0.002(2)
  C3 0.040(2) 0.037(2) 0.044(2) 0.002(2) 0.020(2) 0.006(2)
  C4 0.039(2) 0.033(2) 0.033(2) 0.002(2) 0.0160(14) -0.001(2)
  C5 0.061(3) 0.037(3) 0.053(2) -0.010(3) 0.015(2) -0.008(3)
  C6 0.071(3) 0.050(3) 0.043(3) 0.004(2) 0.030(2) -0.005(2)
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
  C1 Br . . 1.921(3) yes
  C2 C1 . . 1.505(5) yes
  C4 C1 . . 1.507(5) yes
  C3 C2 . . 1.511(7) yes
  C4 C2 . . 1.526(6) yes
  C5 C2 . . 1.509(6) yes
  C6 C4 . . 1.516(7) yes
  C3 C4 2_666 . 1.506(5) yes
  H1 C1 . . 0.89(4) no
  H3A C3 . . 0.98(4) no
  H3B C3 . . 0.89(4) no
  H5A C5 . . 0.89(4) no
  H5B C5 . . 0.86(5) no
  H5C C5 . . 0.99(6) no
  H6A C6 . . 1.06(6) no
  H6B C6 . . 0.95(5) no
  H6C C6 . . 0.98(6) no