data_2010160
_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.'
_chemical_formula_moiety  'C12 H16 Br4'
_chemical_formula_sum  'C12 H16 Br4'
_chemical_formula_weight  479.87
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
  'x,y,z'
  '-x,-y,-z'
  '-x,y,1/2-z'
  'x,-y,1/2+z'
  '1/2+x,1/2+y,z'
  '1/2-x,1/2-y,-z'
  '1/2-x,1/2+y,1/2-z'
  '1/2+x,1/2-y,1/2+z'
_cell_length_a  17.177(9)
_cell_length_b  6.426(2)
_cell_length_c  14.516(4)
_cell_angle_alpha  90
_cell_angle_beta  120.74(3)
_cell_angle_gamma  90
_cell_volume  1377.1(10)
_cell_formula_units_z  4
_cell_measurement_temperature  173
_exptl_crystal_density_diffrn  2.31
_diffrn_ambient_temperature  173.0(10)
_refine_ls_R_factor_obs  0.0387
_refine_ls_wR_factor_obs  0.0391
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
  Br1 0.42507(4) 0.20030(11) 0.30040(4) 0.0207(3) uani ? ?
  Br2 0.26750(4) 0.31189(11) 0.34034(4) 0.0226(3) uani ? ?
  C1 0.3821(3) 0.1710(10) 0.3995(4) 0.016(2) uani ? ?
  C2 0.4487(3) 0.1695(9) 0.5191(4) 0.015(2) uani ? ?
  C3 0.5489(3) 0.2024(10) 0.5581(4) 0.016(2) uani ? ?
  C4 0.4000(3) -0.0317(9) 0.4607(4) 0.015(2) uani ? ?
  C5 0.4219(4) 0.2739(10) 0.5919(4) 0.021(2) uani ? ?
  C6 0.3266(4) -0.1212(10) 0.4780(5) 0.019(2) uani ? ?
  H3A 0.5794 0.2272 0.6339 0.0186 uiso calc c3
  H3B 0.5542 0.3273 0.5255 0.0186 uiso calc c3
  H5A 0.4580 0.3965 0.6226 0.0248 uiso calc c5
  H5B 0.3591 0.3118 0.5511 0.0248 uiso calc c5
  H5C 0.4314 0.1799 0.6482 0.0248 uiso calc c5
  H6A 0.3031 -0.2457 0.4362 0.0224 uiso calc c6
  H6B 0.3516 -0.1536 0.5525 0.0224 uiso calc c6
  H6C 0.2786 -0.0215 0.4560 0.0224 uiso calc c6
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 0.0197(3) 0.0261(4) 0.0169(3) -0.0002(3) 0.0099(2) 0.0021(3)
  Br2 0.0146(3) 0.0258(4) 0.0214(3) 0.0051(3) 0.0049(2) 0.0015(3)
  C1 0.012(3) 0.023(3) 0.014(2) 0.002(2) 0.007(2) -0.001(2)
  C2 0.008(2) 0.016(3) 0.018(3) 0.002(2) 0.005(2) 0.003(2)
  C3 0.010(2) 0.019(3) 0.013(2)  0.000(3) 0.002(2) -0.001(3)
  C4 0.009(2) 0.013(3) 0.017(3) 0.001(2) 0.003(2)  0.000(2)
  C5 0.018(3) 0.023(3) 0.019(3) -0.006(3) 0.008(2) -0.005(3)
  C6 0.014(2) 0.021(3) 0.019(3) -0.007(3) 0.007(2) -0.002(3)
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 Br1 . . 1.932(7) YES
  C1 Br2 . . 1.925(6) YES
  C2 C1 . . 1.515(7) YES
  C4 C1 . . 1.517(8) YES
  C3 C2 . . 1.527(8) YES
  C4 C2 . . 1.537(8) YES
  C5 C2 . . 1.508(10) YES
  C6 C4 . . 1.519(10) YES
  C3 C4 2_656 . 1.515(9) YES
  H3A C3 . . 0.96 NO
  H3B C3 . . 0.96 NO
  H5A C5 . . 0.96 NO
  H5B C5 . . 0.96 NO
  H5C C5 . . 0.96 NO
  H6A C6 . . 0.96 NO
  H6B C6 . . 0.96 NO
  H6C C6 . . 0.96 NO