#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100008.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_2100008
_journal_name_full  'Acta Crystallographica, Section B'
_journal_year  2005
_journal_volume  61
_journal_page_first  164
_journal_page_last  173
_chemical_formula_moiety  'C16 H16 Cl2 Cu N4'
_chemical_formula_sum  'C16 H16 Cl2 Cu N4'
_chemical_formula_weight  398.77
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  7.2156(3)
_cell_length_b  11.6522(4)
_cell_length_c  20.3956(8)
_cell_angle_alpha  90.00
_cell_angle_beta  99.8410(10)
_cell_angle_gamma  90.00
_cell_volume  1689.58(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.568
_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
  Cu1 0.22177(4) 0.61122(2) 0.798820(11) 0.03757(9) Uani d . 1 . . Cu
  Cl1 0.06612(9) 0.63934(6) 0.88209(3) 0.05440(16) Uani d . 1 . . Cl
  Cl2 0.29307(11) 0.42863(5) 0.80839(3) 0.06331(18) Uani d . 1 . . Cl
  C3 0.1279(3) 0.57142(19) 0.64365(10) 0.0403(4) Uani d . 1 . . C
  C4 0.1072(3) 0.6472(2) 0.58965(11) 0.0495(5) Uani d . 1 . . C
  H4A 0.0722 0.6272 0.5451 0.059 Uiso calc R 1 . . H
  C5 0.1467(3) 0.75510(19) 0.61340(10) 0.0437(5) Uani d . 1 . . C
  C6 0.2442(3) 0.82428(16) 0.73257(9) 0.0326(4) Uani d . 1 . . C
  C7 0.2356(3) 0.94055(18) 0.72394(10) 0.0385(4) Uani d . 1 . . C
  H7A 0.1853 0.9733 0.6832 0.046 Uiso calc R 1 . . H
  C8 0.3059(3) 1.00788(17) 0.77918(10) 0.0372(4) Uani d . 1 . . C
  C9 0.3798(3) 0.84661(17) 0.84216(9) 0.0338(4) Uani d . 1 . . C
  C10 0.4668(3) 0.79601(17) 0.90664(9) 0.0365(4) Uani d . 1 . . C
  C11 0.4598(4) 0.8576(2) 0.96475(11) 0.0475(5) Uani d . 1 . . C
  H11A 0.3997 0.9284 0.9625 0.057 Uiso calc R 1 . . H
  C12 0.5420(4) 0.8135(2) 1.02579(11) 0.0591(6) Uani d . 1 . . C
  H12A 0.5348 0.8543 1.0645 0.071 Uiso calc R 1 . . H
  C13 0.6345(4) 0.7098(2) 1.02971(12) 0.0612(7) Uani d . 1 . . C
  H13A 0.6915 0.6809 1.0707 0.073 Uiso calc R 1 . . H
  C14 0.6416(4) 0.6491(2) 0.97225(13) 0.0612(7) Uani d . 1 . . C
  H14A 0.7034 0.5788 0.9748 0.073 Uiso calc R 1 . . H
  C15 0.5587(3) 0.6909(2) 0.91101(11) 0.0484(5) Uani d . 1 . . C
  H15A 0.5643 0.6488 0.8727 0.058 Uiso calc R 1 . . H
  C31 0.1028(4) 0.4456(2) 0.64134(12) 0.0525(5) Uani d . 1 . . C
  H31A 0.2012 0.4111 0.6218 0.079 Uiso calc R 1 . . H
  H31B -0.0170 0.4272 0.6151 0.079 Uiso calc R 1 . . H
  H31C 0.1079 0.4167 0.6857 0.079 Uiso calc R 1 . . H
  C51 0.1549(5) 0.8643(2) 0.57589(12) 0.0645(7) Uani d . 1 . . C
  H51A 0.1370 0.8482 0.5291 0.097 Uiso calc R 1 . . H
  H51B 0.2753 0.8999 0.5895 0.097 Uiso calc R 1 . . H
  H51C 0.0576 0.9151 0.5849 0.097 Uiso calc R 1 . . H
  C81 0.3017(4) 1.13550(19) 0.77637(12) 0.0475(5) Uani d . 1 . . C
  H81A 0.2263 1.1642 0.8072 0.071 Uiso calc R 1 . . H
  H81B 0.2486 1.1598 0.7322 0.071 Uiso calc R 1 . . H
  H81C 0.4274 1.1648 0.7879 0.071 Uiso calc R 1 . . H
  N1 0.1767(2) 0.63092(14) 0.69990(8) 0.0359(3) Uani d . 1 . . N
  N2 0.1861(2) 0.74406(14) 0.68144(7) 0.0343(3) Uani d . 1 . . N
  N3 0.3823(2) 0.96011(15) 0.83758(8) 0.0382(3) Uani d . 1 . . N
  N4 0.3073(2) 0.77576(13) 0.79207(7) 0.0316(3) Uani d . 1 . . N
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
  Cu1 0.05027(16) 0.02815(15) 0.03428(13) -0.00253(10) 0.00721(10) 0.00130(8)
  Cl1 0.0670(4) 0.0582(4) 0.0416(3) -0.0201(3) 0.0195(2) -0.0094(2)
  Cl2 0.0957(5) 0.0316(3) 0.0609(4) 0.0076(3) 0.0084(3) 0.0073(2)
  C3 0.0404(10) 0.0406(11) 0.0401(10) -0.0012(8) 0.0072(8) -0.0105(8)
  C4 0.0630(13) 0.0507(13) 0.0327(10) 0.0021(11) 0.0019(9) -0.0085(9)
  C5 0.0571(12) 0.0446(12) 0.0280(8) 0.0041(10) 0.0032(8) -0.0006(8)
  C6 0.0358(8) 0.0299(9) 0.0319(8) -0.0008(7) 0.0053(7) -0.0035(7)
  C7 0.0453(10) 0.0344(11) 0.0344(9) 0.0028(8) 0.0030(8) 0.0041(7)
  C8 0.0403(9) 0.0297(10) 0.0414(10) 0.0002(8) 0.0067(8) 0.0016(7)
  C9 0.0363(9) 0.0313(10) 0.0329(8) -0.0010(7) 0.0031(7) -0.0013(7)
  C10 0.0411(9) 0.0344(10) 0.0320(8) -0.0049(8) 0.0008(7) -0.0012(7)
  C11 0.0638(13) 0.0390(11) 0.0370(10) 0.0001(10) 0.0007(9) -0.0060(8)
  C12 0.0775(16) 0.0640(16) 0.0326(10) -0.0022(13) 0.0003(10) -0.0065(10)
  C13 0.0712(16) 0.0657(17) 0.0400(11) 0.0013(13) -0.0099(11) 0.0083(11)
  C14 0.0763(17) 0.0500(14) 0.0507(13) 0.0179(13) -0.0081(12) 0.0042(11)
  C15 0.0601(13) 0.0437(12) 0.0382(10) 0.0093(10) -0.0009(9) -0.0029(9)
  C31 0.0629(14) 0.0424(13) 0.0521(13) -0.0073(11) 0.0092(11) -0.0149(10)
  C51 0.109(2) 0.0490(14) 0.0337(11) 0.0058(14) 0.0083(12) 0.0074(9)
  C81 0.0573(12) 0.0302(11) 0.0530(13) -0.0036(9) 0.0040(10) 0.0004(9)
  N1 0.0444(8) 0.0289(8) 0.0344(8) -0.0004(6) 0.0061(6) -0.0021(6)
  N2 0.0439(8) 0.0283(8) 0.0296(7) 0.0008(6) 0.0031(6) -0.0008(6)
  N3 0.0439(8) 0.0330(9) 0.0366(8) -0.0027(7) 0.0035(7) -0.0007(6)
  N4 0.0367(7) 0.0280(8) 0.0291(7) -0.0016(6) 0.0034(6) 0.0005(6)
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
  Cu1 N1 . 2.0011(16) ?
  Cu1 N4 . 2.0259(15) ?
  Cu1 Cl2 . 2.1898(6) ?
  Cu1 Cl1 . 2.2147(6) ?
  C3 N1 . 1.335(2) ?
  C3 C4 . 1.399(3) ?
  C3 C31 . 1.477(3) ?
  C4 C5 . 1.360(3) ?
  C4 H4A . 0.9300 ?
  C5 N2 . 1.374(2) ?
  C5 C51 . 1.491(3) ?
  C6 N4 . 1.346(2) ?
  C6 C7 . 1.366(3) ?
  C6 N2 . 1.410(2) ?
  C7 C8 . 1.395(3) ?
  C7 H7A . 0.9300 ?
  C8 N3 . 1.345(3) ?
  C8 C81 . 1.488(3) ?
  C9 N3 . 1.326(3) ?
  C9 N4 . 1.348(2) ?
  C9 C10 . 1.480(3) ?
  C10 C15 . 1.388(3) ?
  C10 C11 . 1.394(3) ?
  C11 C12 . 1.383(3) ?
  C11 H11A . 0.9300 ?
  C12 C13 . 1.377(4) ?
  C12 H12A . 0.9300 ?
  C13 C14 . 1.377(4) ?
  C13 H13A . 0.9300 ?
  C14 C15 . 1.378(3) ?
  C14 H14A . 0.9300 ?
  C15 H15A . 0.9300 ?
  C31 H31A . 0.9600 ?
  C31 H31B . 0.9600 ?
  C31 H31C . 0.9600 ?
  C51 H51A . 0.9600 ?
  C51 H51B . 0.9600 ?
  C51 H51C . 0.9600 ?
  C81 H81A . 0.9600 ?
  C81 H81B . 0.9600 ?
  C81 H81C . 0.9600 ?
  N1 N2 . 1.376(2) ?