#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100913.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_4100913
loop_
_publ_author_name
' Kimihisa Yamamoto '
_publ_section_title
;
Supplementary Information of X-ray Crystal Analysis of HAM4
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C8 H9 Cl3 N O'
_chemical_formula_weight         241.51
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                101.406(3)
_cell_angle_beta                 90.749(3)
_cell_angle_gamma                114.735(3)
_cell_formula_units_Z            4
_cell_length_a                   8.4098(13)
_cell_length_b                   9.8271(15)
_cell_length_c                   14.997(2)
_cell_measurement_temperature    193(2)
_cell_volume                     1097.1(3)
_diffrn_ambient_temperature      193(2)
_exptl_crystal_density_diffrn    1.462
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4100913
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.2765(5) 0.8506(4) 0.6032(2) 0.0306(8) Uani 1 1 d . . .
Cl2 Cl 0.6199(6) 0.0341(6) 1.0125(3) 0.0414(10) Uani 1 1 d . . .
Cl3 Cl 0.4998(6) 0.3343(5) 0.1796(3) 0.0357(9) Uani 1 1 d . . .
Cl4 Cl 1.0936(6) -0.0115(5) 0.3055(3) 0.0365(10) Uani 1 1 d . . .
Cl5 Cl 0.3174(5) -0.2280(4) 0.9181(2) 0.0297(8) Uani 1 1 d . . .
Cl6 Cl 0.4919(6) 0.6267(6) 0.2135(3) 0.0425(11) Uani 1 1 d . . .
Cl7 Cl 1.0837(6) 0.2869(5) 0.3399(3) 0.0372(9) Uani 1 1 d . . .
Cl8 Cl -0.0363(4) 0.5828(4) 0.5044(2) 0.0276(8) Uani 1 1 d . . .
Cl9 Cl 0.0320(6) 0.5098(7) 0.7121(3) 0.0539(14) Uani 1 1 d . . .
Cl10 Cl 1.0448(7) 0.0932(7) 0.5306(3) 0.0557(15) Uani 1 1 d . . .
Cl11 Cl 0.5390(5) 0.5239(6) -0.0118(3) 0.0406(11) Uani 1 1 d . . .
Cl12 Cl 0.5528(6) 0.1055(6) 0.8070(2) 0.0449(12) Uani 1 1 d . . .
O2 O 0.245(2) 0.7106(17) 0.3844(8) 0.047(3) Uani 1 1 d . . .
O3 O 0.3406(12) -0.0919(12) 1.1395(6) 0.0155(18) Uani 1 1 d . . .
C22 C 0.3361(17) 0.0659(12) 0.9358(8) 0.011(2) Uani 1 1 d . . .
C13 C 0.249(2) 0.552(3) 0.5739(10) 0.047(5) Uani 1 1 d . . .
C11 C 0.2909(13) 0.6648(11) 0.4473(6) 0.005(2) Uani 1 1 d . . .
N2 N 0.1705(15) -0.0001(14) 1.0634(9) 0.029(3) Uani 1 1 d . . .
N4 N 0.4137(17) 0.6308(15) 0.4569(6) 0.022(3) Uani 1 1 d . . .
C20 C 0.309(2) -0.0537(19) 1.0739(11) 0.040(4) Uani 1 1 d . . .
O4 O 0.687(2) 0.586(2) 0.3722(8) 0.050(4) Uani 1 1 d . . .
C28 C 0.1567(18) 0.0399(14) 0.9784(8) 0.018(3) Uani 1 1 d . . .
N1 N 0.6763(13) 0.0148(15) 0.2428(6) 0.017(2) Uani 1 1 d . . .
N3 N 0.901(2) 0.6071(19) 0.2805(11) 0.046(4) Uani 1 1 d . . .
O1 O 0.8980(18) 0.025(2) 0.1527(8) 0.046(3) Uani 1 1 d . . .
C12 C 0.1972(14) 0.6665(12) 0.5406(7) 0.007(2) Uani 1 1 d . . .
C19 C 0.4318(17) 0.5688(19) 0.5405(8) 0.031(4) Uani 1 1 d . . .
C3 C 0.945(2) 0.080(2) 0.3170(9) 0.028(3) Uani 1 1 d . . .
C5 C 0.8553(15) 0.1222(13) 0.4891(7) 0.016(2) Uani 1 1 d . . .
C31 C 0.7722(19) 0.598(2) 0.1328(10) 0.031(4) Uani 1 1 d . . .
C32 C 0.7069(17) 0.4920(18) 0.0414(8) 0.023(3) Uani 1 1 d . . .
C21 C 0.3959(19) -0.0282(15) 0.9905(9) 0.026(3) Uani 1 1 d . . .
C4 C 0.8166(17) 0.0394(13) 0.3836(8) 0.017(3) Uani 1 1 d . . .
C2 C 0.835(2) 0.0403(16) 0.2258(9) 0.037(4) Uani 1 1 d . . .
C30 C 0.6275(18) 0.5327(13) 0.2025(9) 0.017(3) Uani 1 1 d . . .
C29 C 0.7401(18) 0.5798(18) 0.2945(9) 0.029(4) Uani 1 1 d . . .
C18 C 0.5968(17) 0.696(2) 0.6056(9) 0.037(4) Uani 1 1 d . . .
C27 C -0.0191(19) -0.0633(14) 0.9194(9) 0.025(3) Uani 1 1 d . . .
C10 C 0.6474(16) 0.0313(12) 0.3399(7) 0.013(2) Uani 1 1 d . . .
C35 C 1.086(2) 0.471(2) 0.0612(10) 0.036(4) Uani 1 1 d . . .
C14 C 0.2614(17) 0.5834(18) 0.6852(7) 0.024(3) Uani 1 1 d . . .
C23 C 0.3318(18) 0.0472(15) 0.8375(11) 0.031(3) Uani 1 1 d . . .
C37 C 0.949(2) 0.602(2) 0.1820(11) 0.041(4) Uani 1 1 d . . .
C8 C 0.505(2) 0.1553(16) 0.4569(11) 0.034(4) Uani 1 1 d . . .
C33 C 0.8636(17) 0.5317(16) -0.0290(10) 0.022(3) Uani 1 1 d . . .
C6 C 0.708(3) 0.076(2) 0.5419(9) 0.041(4) Uani 1 1 d . . .
C9 C 0.603(2) 0.166(2) 0.3723(7) 0.030(4) Uani 1 1 d . . .
C36 C 0.988(2) 0.4545(16) 0.1499(12) 0.036(4) Uani 1 1 d . . .
C15 C 0.340(2) 0.4868(16) 0.7275(12) 0.036(4) Uani 1 1 d . . .
C34 C 0.972(2) 0.4402(17) -0.0303(10) 0.035(4) Uani 1 1 d . . .
C16 C 0.535(3) 0.584(3) 0.7492(13) 0.053(6) Uani 1 1 d . . .
C17 C 0.654(3) 0.612(2) 0.6747(9) 0.037(4) Uani 1 1 d . . .
C24 C 0.242(2) 0.135(2) 0.8003(10) 0.037(4) Uani 1 1 d . . .
C7 C 0.621(2) 0.1925(19) 0.5438(9) 0.034(4) Uani 1 1 d . . .
C26 C -0.0722(18) 0.015(2) 0.8571(10) 0.033(4) Uani 1 1 d . . .
C25 C 0.041(2) 0.041(2) 0.7690(10) 0.034(4) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C12 1.702(11) . ?
Cl2 C21 1.724(15) . ?
Cl3 C30 1.745(13) . ?
Cl4 C3 1.812(16) . ?
Cl5 C21 1.877(12) . ?
Cl6 C30 1.735(12) . ?
Cl7 C3 1.824(18) . ?
Cl8 C12 1.809(11) . ?
Cl9 C14 1.837(13) . ?
Cl10 C5 1.853(14) . ?
Cl11 C32 1.779(11) . ?
Cl12 C23 1.796(16) . ?
O2 C11 1.241(15) . ?
O3 C20 1.18(2) . ?
C22 C23 1.448(19) . ?
C22 C21 1.568(17) . ?
C22 C28 1.586(18) . ?
C13 C12 1.53(2) . ?
C13 C19 1.575(19) . ?
C13 C14 1.630(17) . ?
C11 N4 1.226(15) . ?
C11 C12 1.616(12) . ?
N2 C28 1.423(17) . ?
N2 C20 1.482(19) . ?
N4 C19 1.531(16) . ?
C20 C21 1.47(2) . ?
O4 C29 1.254(16) . ?
C28 C27 1.53(2) . ?
N1 C2 1.29(2) . ?
N1 C10 1.468(13) . ?
N3 C29 1.30(2) . ?
N3 C37 1.53(2) . ?
O1 C2 1.232(19) . ?
C19 C18 1.57(2) . ?
C3 C4 1.47(2) . ?
C3 C2 1.526(18) . ?
C5 C6 1.437(19) . ?
C5 C4 1.589(15) . ?
C31 C32 1.49(2) . ?
C31 C30 1.622(18) . ?
C31 C37 1.64(2) . ?
C32 C33 1.665(17) . ?
C4 C10 1.523(18) . ?
C30 C29 1.536(19) . ?
C18 C17 1.624(17) . ?
C27 C26 1.49(2) . ?
C10 C9 1.512(17) . ?
C35 C34 1.56(2) . ?
C35 C36 1.57(2) . ?
C14 C15 1.581(18) . ?
C23 C24 1.53(2) . ?
C37 C36 1.60(2) . ?
C8 C7 1.51(2) . ?
C8 C9 1.52(2) . ?
C33 C34 1.52(2) . ?
C6 C7 1.60(2) . ?
C15 C16 1.50(3) . ?
C16 C17 1.50(2) . ?
C24 C25 1.56(2) . ?
C26 C25 1.64(2) . ?
