#------------------------------------------------------------------------------
#$Date: 2008-11-20 19:58:43 +0000 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2010346.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_2010346
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1994
_journal_volume 50
_journal_page_first  1978
_journal_page_last  1980
_publ_section_title
;
(+)-N-Trichloroacetyl-7,8-dimethoxy-1-vinyl-2,3,4,5-tetrahydro-1H-3-benzazepine
 at 153 K
;
loop_
_publ_author_name
  'Pohl, Ehmke'
  'Herbst-Irmer, Regine'
  'Schimpf, Ralph'
  'Tietze, Lutz F.'
_chemical_formula_sum  'C16 H18 Cl3 N O3'
_chemical_formula_weight  378.66
_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  7.717(6)
_cell_length_b  7.371(11)
_cell_length_c  14.901(18)
_cell_angle_alpha  90.00
_cell_angle_beta  94.38(10)
_cell_angle_gamma  90.00
_cell_volume  845.1(18)
_cell_formula_units_Z  2
_cell_measurement_temperature  153(2)
_exptl_crystal_density_diffrn  1.488
_diffrn_ambient_temperature  153(2)
_refine_ls_R_factor_obs  0.0328
_refine_ls_wR_factor_obs  0.0841
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  C1 -0.2831(3) -0.5202(4) -0.6769(2) 0.0226(6) Uani d . 1 . C
  H1 -0.2806(3) -0.5938(4) -0.6205(2) 0.027 Uiso calc R 1 . H
  C2 -0.4592(3) -0.4181(4) -0.6834(2) 0.0245(6) Uani d . 1 . C
  H2A -0.5514(3) -0.5033(4) -0.6678(2) 0.029 Uiso calc R 1 . H
  H2B -0.4534(3) -0.3196(4) -0.6381(2) 0.029 Uiso calc R 1 . H
  N3 -0.5086(3) -0.3399(3) -0.77162(15) 0.0219(5) Uani d . 1 . N
  C4 -0.4135(3) -0.1775(4) -0.7939(2) 0.0215(6) Uani d . 1 . C
  H4A -0.4203(3) -0.0878(4) -0.7449(2) 0.026 Uiso calc R 1 . H
  H4B -0.4699(3) -0.1236(4) -0.8496(2) 0.026 Uiso calc R 1 . H
  C5 -0.2217(3) -0.2148(4) -0.8079(2) 0.0223(6) Uani d . 1 . C
  H5A -0.2155(3) -0.3217(4) -0.8477(2) 0.027 Uiso calc R 1 . H
  H5B -0.1751(3) -0.1097(4) -0.8397(2) 0.027 Uiso calc R 1 . H
  C5A -0.1050(3) -0.2489(4) -0.7234(2) 0.0201(6) Uani d . 1 . C
  C6 0.0350(3) -0.1324(4) -0.7048(2) 0.0204(6) Uani d . 1 . C
  H6 0.0484(3) -0.0306(4) -0.7428(2) 0.024 Uiso calc R 1 . H
  C7 0.1548(3) -0.1611(4) -0.6327(2) 0.0217(6) Uani d . 1 . C
  C8 0.1383(3) -0.3108(4) -0.5781(2) 0.0214(6) Uani d . 1 . C
  C9 -0.0049(3) -0.4229(4) -0.5941(2) 0.0211(6) Uani d . 1 . C
  H9 -0.0194(3) -0.5224(4) -0.5548(2) 0.025 Uiso calc R 1 . H
  C9A -0.1279(3) -0.3940(3) -0.6657(2) 0.0202(6) Uani d . 1 . C
  C10 -0.2743(4) -0.6541(4) -0.7527(2) 0.0285(7) Uani d . 1 . C
  H10 -0.3757(4) -0.7242(4) -0.7678(2) 0.034 Uiso calc R 1 . H
  C11 -0.1408(4) -0.6837(4) -0.8000(2) 0.0330(7) Uani d . 1 . C
  H11A -0.0363(4) -0.6171(4) -0.7876(2) 0.040 Uiso calc R 1 . H
  H11B -0.1485(4) -0.7718(4) -0.8467(2) 0.040 Uiso calc R 1 . H
  C31 -0.6326(4) -0.4287(4) -0.8235(2) 0.0264(7) Uani d . 1 . C
  C32 -0.6938(3) -0.3494(4) -0.9182(2) 0.0289(7) Uani d . 1 . C
  Cl1 -0.85843(11) -0.48867(13) -0.96855(5) 0.0484(3) Uani d . 1 . Cl
  Cl2 -0.78248(9) -0.12741(11) -0.91059(5) 0.0355(2) Uani d . 1 . Cl
  Cl3 -0.52019(9) -0.34558(10) -0.98992(4) 0.0314(2) Uani d . 1 . Cl
  O1 -0.6998(3) -0.5676(3) -0.8012(2) 0.0401(6) Uani d . 1 . O
  O2 0.2929(2) -0.0477(3) -0.61015(14) 0.0292(5) Uani d . 1 . O
  C81 0.2640(4) -0.4970(5) -0.4609(2) 0.0442(9) Uani d . 1 . C
  H81A 0.164(2)  -0.4966(16) -0.4240(14) 0.066 Uiso calc R 1 . H
  H81B 0.3716(16) -0.5078(18) -0.4219(14) 0.066 Uiso calc R 1 . H
  H81C 0.254(4)  -0.6000(6) -0.5026(2) 0.066 Uiso calc R 1 . H
  C71 0.2933(4) 0.1223(4) -0.6557(2) 0.0364(8) Uani d . 1 . C
  H71A 0.3929(16) 0.1945(12) -0.6317(10) 0.055 Uiso calc R 1 . H
  H71B 0.1854(13) 0.1876(13) -0.6466(12) 0.055 Uiso calc R 1 . H
  H71C 0.302(3)  0.1017(4) -0.7202(3) 0.055 Uiso calc R 1 . H
  O3 0.2667(2) -0.3339(3) -0.51025(12) 0.0270(5) Uani d . 1 . O
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
  C1 0.0159(13) 0.0248(14) 0.027(2) -0.0029(11) -0.0021(11) 0.0059(12)
  C2 0.0161(13) 0.033(2) 0.024(2) -0.0049(11) -0.0005(11) 0.0027(12)
  N3 0.0164(11) 0.0267(12) 0.0219(11) -0.0004(10) -0.0018(9) 0.0033(10)
  C4 0.0169(13) 0.0229(14) 0.0241(14) -0.0011(11) -0.0031(11) 0.0014(12)
  C5 0.0173(14) 0.0262(14) 0.0232(15) -0.0041(11) -0.0002(11) 0.0060(11)
  C5A 0.0148(14) 0.024(2) 0.0207(15) -0.0008(11) -0.0001(11) -0.0011(11)
  C6 0.0162(13) 0.0214(13) 0.0236(14) -0.0004(12) 0.0026(11) 0.0040(12)
  C7 0.0127(13) 0.0240(15) 0.0288(15) -0.0027(11) 0.0036(11) -0.0031(12)
  C8 0.0139(14) 0.029(2) 0.0209(13) -0.0002(11) -0.0015(10) -0.0013(12)
  C9 0.0193(14) 0.0227(14) 0.0214(15) 0.0005(11) 0.0019(11) 0.0050(11)
  C9A 0.0165(13) 0.023(2) 0.0215(14) -0.0003(11) 0.0015(10) 0.0012(11)
  C10 0.0205(14) 0.0216(14) 0.042(2) -0.0055(12) -0.0049(13) 0.0040(13)
  C11 0.032(2) 0.027(2) 0.040(2) 0.0011(13) -0.0014(14) -0.0038(13)
  C31 0.0161(14) 0.034(2) 0.029(2) -0.0018(13) -0.0002(12) 0.0035(13)
  C32 0.0149(13) 0.042(2) 0.0290(14) -0.0061(13) -0.0011(11) -0.0024(15)
  Cl1 0.0375(5) 0.0744(7) 0.0309(5) -0.0305(5) -0.0129(3) 0.0068(4)
  Cl2 0.0202(4) 0.0547(5) 0.0311(4) 0.0136(3) -0.0013(3) 0.0058(3)
  Cl3 0.0256(4) 0.0385(4) 0.0306(4) -0.0017(3) 0.0061(3) -0.0038(3)
  O1 0.0322(12) 0.0451(14) 0.0409(13) -0.0219(11) -0.0112(10) 0.0152(10)
  O2 0.0171(11) 0.0291(11) 0.0400(12) -0.0073(8) -0.0068(9) 0.0063(9)
  C81 0.032(2) 0.057(2) 0.041(2) -0.009(2) -0.0172(15) 0.022(2)
  C71 0.023(2) 0.024(2) 0.060(2) -0.0066(13) -0.0062(14) 0.003(2)
  O3 0.0189(10) 0.0343(11) 0.0261(10) -0.0055(9) -0.0093(8) 0.0063(9)
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
  C1 C10 . 1.505(4) y
  C1 C9A . 1.516(4) y
  C1 C2 . 1.550(4) y
  C2 N3 . 1.459(4) y
  N3 C31 . 1.352(4) y
  N3 C4 . 1.455(4) y
  C4 C5 . 1.535(4) y
  C5 C5A . 1.512(4) y
  C5A C6 . 1.391(4) y
  C5A C9A . 1.391(4) y
  C6 C7 . 1.380(4) y
  C7 O2 . 1.376(4) y
  C7 C8 . 1.382(4) y
  C8 O3 . 1.371(4) y
  C8 C9 . 1.385(4) y
  C9 C9A . 1.390(4) y
  C10 C11 . 1.310(5) y
  C31 O1 . 1.206(4) y
  C31 C32 . 1.566(5) y
  C32 Cl1 . 1.756(3) y
  C32 Cl3 . 1.776(3) y
  C32 Cl2 . 1.781(4) y
  O2 C71 . 1.425(4) y
  C81 O3 . 1.410(4) y