#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2100010.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_2100010
_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/n'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  9.7652(6)
_cell_length_b  18.7631(10)
_cell_length_c  9.8115(4)
_cell_angle_alpha  90.00
_cell_angle_beta  108.5440(10)
_cell_angle_gamma  90.00
_cell_volume  1704.38(16)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.554
_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 0.35577(2) 0.953703(11) 0.63529(2) 0.03640(10) Uani d . 1 . . Cu
  Cl1 0.26509(5) 0.85393(2) 0.69352(5) 0.04572(14) Uani d . 1 . . Cl
  Cl2 0.26863(6) 0.95797(3) 0.39918(5) 0.04932(14) Uani d . 1 . . Cl
  C3 0.2445(2) 1.10742(10) 0.6439(2) 0.0429(4) Uani d . 1 . . C
  C4 0.2987(2) 1.16774(11) 0.7277(2) 0.0471(5) Uani d . 1 . . C
  H4A 0.2528 1.2117 0.7207 0.056 Uiso calc R 1 . . H
  C5 0.4302(2) 1.15061(9) 0.8209(2) 0.0406(4) Uani d . 1 . . C
  C6 0.56506(19) 1.03183(9) 0.85684(19) 0.0342(4) Uani d . 1 . . C
  C7 0.68466(19) 1.04774(11) 0.9723(2) 0.0423(5) Uani d . 1 . . C
  H7A 0.6963 1.0924 1.0157 0.051 Uiso calc R 1 . . H
  C8 0.7868(2) 0.99460(12) 1.0210(2) 0.0443(5) Uani d . 1 . . C
  C9 0.65500(18) 0.91947(10) 0.84397(19) 0.0375(4) Uani d . 1 . . C
  C10 0.6418(2) 0.84987(10) 0.7705(2) 0.0410(4) Uani d . 1 . . C
  C11 0.6852(3) 0.78836(12) 0.8515(3) 0.0578(6) Uani d . 1 . . C
  H11A 0.7306 0.7917 0.9502 0.069 Uiso calc R 1 . . H
  C12 0.6613(3) 0.72257(13) 0.7865(4) 0.0756(8) Uani d . 1 . . C
  H12A 0.6879 0.6814 0.8414 0.091 Uiso calc R 1 . . H
  C13 0.5983(3) 0.71794(13) 0.6405(4) 0.0763(8) Uani d . 1 . . C
  H13A 0.5808 0.6733 0.5970 0.092 Uiso calc R 1 . . H
  C14 0.5605(3) 0.77812(13) 0.5572(3) 0.0624(6) Uani d . 1 . . C
  H14A 0.5204 0.7743 0.4579 0.075 Uiso calc R 1 . . H
  C15 0.5823(2) 0.84446(11) 0.6220(2) 0.0477(5) Uani d . 1 . . C
  H15A 0.5573 0.8854 0.5662 0.057 Uiso calc R 1 . . H
  C31 0.1050(2) 1.09956(12) 0.5253(3) 0.0616(6) Uani d . 1 . . C
  H31A 0.1136 1.1204 0.4391 0.092 Uiso calc R 1 . . H
  H31B 0.0298 1.1233 0.5513 0.092 Uiso calc R 1 . . H
  H31C 0.0818 1.0499 0.5093 0.092 Uiso calc R 1 . . H
  C51 0.5336(2) 1.19784(11) 0.9267(2) 0.0569(6) Uani d . 1 . . C
  H51A 0.4912 1.2441 0.9249 0.085 Uiso calc R 1 . . H
  H51B 0.6209 1.2020 0.9021 0.085 Uiso calc R 1 . . H
  H51C 0.5554 1.1778 1.0212 0.085 Uiso calc R 1 . . H
  C81 0.9208(2) 1.00655(15) 1.1464(2) 0.0600(6) Uani d . 1 . . C
  H81A 0.9661 0.9616 1.1793 0.090 Uiso calc R 1 . . H
  H81B 0.8956 1.0293 1.2227 0.090 Uiso calc R 1 . . H
  H81C 0.9863 1.0364 1.1172 0.090 Uiso calc R 1 . . H
  N1 0.33813(17) 1.05425(8) 0.68426(18) 0.0390(4) Uani d . 1 . . N
  N2 0.45345(15) 1.07999(8) 0.79458(15) 0.0347(3) Uani d . 1 . . N
  N3 0.77311(17) 0.93061(10) 0.95595(18) 0.0444(4) Uani d . 1 . . N
  N4 0.54687(15) 0.96688(8) 0.79507(16) 0.0335(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 0.03786(15) 0.02895(14) 0.03432(15) -0.00187(8) 0.00005(10) 0.00082(8)
  Cl1 0.0478(3) 0.0376(2) 0.0470(3) -0.00841(19) 0.0084(2) 0.00478(19)
  Cl2 0.0595(3) 0.0456(3) 0.0339(3) -0.0068(2) 0.0021(2) 0.00339(19)
  C3 0.0396(10) 0.0349(9) 0.0474(11) 0.0041(8) 0.0040(8) 0.0022(8)
  C4 0.0518(11) 0.0323(9) 0.0528(12) 0.0057(8) 0.0105(9) 0.0013(8)
  C5 0.0471(10) 0.0319(9) 0.0418(10) -0.0038(8) 0.0129(8) -0.0032(7)
  C6 0.0314(8) 0.0376(9) 0.0326(9) -0.0026(7) 0.0088(7) 0.0018(7)
  C7 0.0336(9) 0.0495(12) 0.0394(10) -0.0036(8) 0.0054(8) -0.0087(8)
  C8 0.0307(9) 0.0649(13) 0.0346(10) -0.0019(8) 0.0068(7) 0.0007(9)
  C9 0.0318(9) 0.0424(10) 0.0366(9) 0.0008(7) 0.0088(7) 0.0076(8)
  C10 0.0327(9) 0.0387(10) 0.0514(11) 0.0053(7) 0.0132(8) 0.0055(8)
  C11 0.0554(12) 0.0485(12) 0.0692(15) 0.0161(10) 0.0196(11) 0.0142(11)
  C12 0.0837(19) 0.0426(13) 0.107(2) 0.0169(12) 0.0389(17) 0.0165(14)
  C13 0.0863(19) 0.0384(13) 0.119(3) -0.0027(12) 0.0530(19) -0.0159(14)
  C14 0.0599(14) 0.0604(15) 0.0714(16) -0.0038(11) 0.0275(12) -0.0180(12)
  C15 0.0475(11) 0.0422(11) 0.0539(12) 0.0044(9) 0.0170(9) -0.0004(9)
  C31 0.0465(12) 0.0489(12) 0.0682(15) 0.0092(10) -0.0116(11) -0.0003(11)
  C51 0.0603(14) 0.0404(11) 0.0605(14) -0.0071(10) 0.0058(11) -0.0121(10)
  C81 0.0346(11) 0.0918(18) 0.0442(12) 0.0022(11) -0.0010(9) -0.0068(12)
  N1 0.0359(8) 0.0322(8) 0.0392(8) 0.0001(6) -0.0017(6) -0.0030(6)
  N2 0.0315(7) 0.0316(7) 0.0346(8) -0.0024(6) 0.0015(6) -0.0036(6)
  N3 0.0322(8) 0.0555(10) 0.0412(9) 0.0061(7) 0.0058(7) 0.0051(8)
  N4 0.0297(7) 0.0343(7) 0.0332(8) -0.0005(6) 0.0055(6) 0.0024(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 . 1.9679(15) ?
  Cu1 N4 . 2.0348(14) ?
  Cu1 Cl2 . 2.2008(5) ?
  Cu1 Cl1 . 2.2219(5) ?
  C3 N1 . 1.326(2) ?
  C3 C4 . 1.400(3) ?
  C3 C31 . 1.491(3) ?
  C4 C5 . 1.357(3) ?
  C4 H4A . 0.9300 ?
  C5 N2 . 1.383(2) ?
  C5 C51 . 1.488(3) ?
  C6 N4 . 1.347(2) ?
  C6 C7 . 1.376(2) ?
  C6 N2 . 1.398(2) ?
  C7 C8 . 1.384(3) ?
  C7 H7A . 0.9300 ?
  C8 N3 . 1.346(3) ?
  C8 C81 . 1.500(3) ?
  C9 N3 . 1.332(2) ?
  C9 N4 . 1.347(2) ?
  C9 C10 . 1.477(3) ?
  C10 C11 . 1.389(3) ?
  C10 C15 . 1.391(3) ?
  C11 C12 . 1.375(4) ?
  C11 H11A . 0.9300 ?
  C12 C13 . 1.371(4) ?
  C12 H12A . 0.9300 ?
  C13 C14 . 1.374(4) ?
  C13 H13A . 0.9300 ?
  C14 C15 . 1.383(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 . 1.378(2) ?