#------------------------------------------------------------------------------
#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2300103.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_2300103
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2004
_journal_volume  37
_journal_page_first  993
_journal_page_last  999
_chemical_formula_moiety  'C18 H22 Cu N7 O3 S2, N O3'
_chemical_formula_sum  'C18 H22 Cu N8 O6 S2'
_chemical_formula_weight  574.10
_symmetry_cell_setting  Monoclinic
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_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  20.695(7)
_cell_length_b  8.054(2)
_cell_length_c  15.157(4)
_cell_angle_alpha  90.00000
_cell_angle_beta  112.090(2)
_cell_angle_gamma  90.00000
_cell_volume  2340.9(12)
_cell_formula_units_Z  4
_cell_measurement_temperature  291(2)
_diffrn_ambient_temperature  291(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_occupancy
_atom_site_type_symbol
  Cu 0.5498(5) 0.5485(10) 0.2567(5) 0.00000 Uiso 1.00000 Cu
  O1 0.5317(9) 0.3986(17) 0.1564(14) 0.00000 Uiso 1.00000 O
  N1 0.5678(9) 0.2693(17) 0.1712(14) 0.00000 Uiso 1.00000 N
  O2 0.5524(9) 0.1604(17) 0.1093(14) 0.00000 Uiso 1.00000 O
  O3 0.6185(9) 0.2468(17) 0.2471(14) 0.00000 Uiso 1.00000 O
  NP1 0.4580(6) 0.666(2) 0.1875(11) 0.00000 Uiso 1.00000 N
  CP11 0.4034(6) 0.687(2) 0.2086(11) 0.00000 Uiso 1.00000 C
  H1 0.4070(6) 0.637(2) 0.2781(11) 0.00000 Uiso 1.00000 H
  CP12 0.3410(6) 0.769(2) 0.1492(11) 0.00000 Uiso 1.00000 C
  H2 0.2960(6) 0.783(2) 0.1708(11) 0.00000 Uiso 1.00000 H
  CP13 0.3393(6) 0.831(2) 0.0603(11) 0.00000 Uiso 1.00000 C
  H3 0.2929(6) 0.896(2) 0.0100(11) 0.00000 Uiso 1.00000 H
  CP14 0.4593(6) 0.725(2) 0.1086(11) 0.00000 Uiso 1.00000 C
  CP15 0.4010(6) 0.806(2) 0.0413(11) 0.00000 Uiso 1.00000 C
  H4 0.4034(6) 0.854(2) -0.0257(11) 0.00000 Uiso 1.00000 H
  NE1 0.5074(15) 0.739(6) 0.070(3) 0.00000 Uiso 1.00000 N
  H5 0.5000(15) 0.783(6) 0.004(3) 0.00000 Uiso 1.00000 H
  NT1 0.5907(8) 0.603(2) 0.1622(13) 0.00000 Uiso 1.00000 N
  CT11 0.5721(8) 0.669(2) 0.0788(13) 0.00000 Uiso 1.00000 C
  ST1 0.6371(8) 0.734(2) 0.0307(13) 0.00000 Uiso 1.00000 S
  CT12 0.7278(8) 0.678(2) 0.1066(13) 0.00000 Uiso 1.00000 C
  H6 0.7578(8) 0.632(2) 0.0636(13) 0.00000 Uiso 1.00000 H
  H7 0.7558(8) 0.786(2) 0.1499(13) 0.00000 Uiso 1.00000 H
  CT13 0.6656(8) 0.582(2) 0.2216(13) 0.00000 Uiso 1.00000 C
  H8 0.6671(8) 0.483(2) 0.2742(13) 0.00000 Uiso 1.00000 H
  H9 0.6838(8) 0.698(2) 0.2637(13) 0.00000 Uiso 1.00000 H
  CT14 0.7202(8) 0.543(2) 0.1714(13) 0.00000 Uiso 1.00000 C
  H10 0.7010(8) 0.425(2) 0.1308(13) 0.00000 Uiso 1.00000 H
  H11 0.7732(8) 0.515(2) 0.2264(13) 0.00000 Uiso 1.00000 H
  NT2 0.5854(6) 0.6903(17) 0.3555(8) 0.00000 Uiso 1.00000 N
  CT21 0.5749(6) 0.8725(17) 0.3331(8) 0.00000 Uiso 1.00000 C
  H12 0.5669(6) 0.8839(17) 0.2564(8) 0.00000 Uiso 1.00000 H
  H13 0.5244(6) 0.9081(17) 0.3387(8) 0.00000 Uiso 1.00000 H
  CT22 0.6336(6) 0.9982(17) 0.3883(8) 0.00000 Uiso 1.00000 C
  H14 0.6832(6) 0.9609(17) 0.3803(8) 0.00000 Uiso 1.00000 H
  H15 0.6198(6) 1.1236(17) 0.3549(8) 0.00000 Uiso 1.00000 H
  ST2 0.6580(6) 0.7965(17) 0.5376(8) 0.00000 Uiso 1.00000 S
  CT23 0.6197(6) 0.6455(17) 0.4414(8) 0.00000 Uiso 1.00000 C
  CT24 0.6450(6) 1.0110(17) 0.4943(8) 0.00000 Uiso 1.00000 C
  H16 0.6919(6) 1.0880(17) 0.5342(8) 0.00000 Uiso 1.00000 H
  H17 0.5984(6) 1.0675(17) 0.5030(8) 0.00000 Uiso 1.00000 H
  NE2 0.606(2) 0.493(4) 0.468(2) 0.00000 Uiso 1.00000 N
  H18 0.639(2) 0.469(4) 0.537(2) 0.00000 Uiso 1.00000 H
  NP2 0.5165(10) 0.3879(19) 0.3286(14) 0.00000 Uiso 1.00000 N
  CP21 0.5592(10) 0.3813(19) 0.4160(14) 0.00000 Uiso 1.00000 C
  CP22 0.5490(10) 0.2713(19) 0.4838(14) 0.00000 Uiso 1.00000 C
  H19 0.5864(10) 0.2678(19) 0.5586(14) 0.00000 Uiso 1.00000 H
  CP23 0.4898(10) 0.1677(19) 0.4528(14) 0.00000 Uiso 1.00000 C
  H20 0.4788(10) 0.0808(19) 0.5018(14) 0.00000 Uiso 1.00000 H
  CP24 0.4614(10) 0.2952(19) 0.3010(14) 0.00000 Uiso 1.00000 C
  H21 0.4257(10) 0.3064(19) 0.2256(14) 0.00000 Uiso 1.00000 H
  CP25 0.4435(10) 0.1832(19) 0.3557(14) 0.00000 Uiso 1.00000 C
  H22 0.3956(10) 0.1074(19) 0.3261(14) 0.00000 Uiso 1.00000 H
  NA 0.7691(15) 0.756(3) 0.852(2) 0.00000 Uiso 1.00000 N
  OB 0.8304(15) 0.719(3) 0.883(2) 0.00000 Uiso 1.00000 O
  OC 0.7324(15) 0.726(3) 0.766(2) 0.00000 Uiso 1.00000 O
  OD 0.7439(15) 0.823(3) 0.905(2) 0.00000 Uiso 1.00000 O
_cod_database_code 2300103