#------------------------------------------------------------------------------
#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2300021.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_2300021
_journal_name_full  'Journal of Applied Crystallography'
_journal_year  2004
_journal_volume  37
_journal_page_first  791
_journal_page_last  797
_chemical_name_common  'gamma-HNIW, gamma-CL20'
_chemical_formula_sum  'C6 H6 N12 O12'
_chemical_formula_weight  438.23
_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  13.1670(3)
_cell_length_b  8.16760(10)
_cell_length_c  14.84360(10)
_cell_angle_alpha  90.00
_cell_angle_beta  109.0010(10)
_cell_angle_gamma  90.00
_cell_volume  1509.34(4)
_cell_formula_units_Z  4
_cell_measurement_temperature  250.0(10)
_exptl_crystal_density_diffrn  1.929
_diffrn_ambient_temperature  250.0(10)
_refine_ls_R_factor_obs  0.0387
_refine_ls_wR_factor_obs  0.0985
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 1.10712(12) 0.5120(2) 0.32352(10) 0.0224(3) Uani d . 1 . C
  C2 0.93654(12) 0.5942(2) 0.32656(10) 0.0208(3) Uani d . 1 . C
  C3 1.00748(12) 0.7505(2) 0.32999(10) 0.0211(3) Uani d . 1 . C
  C4 1.08408(12) 0.4996(2) 0.21162(10) 0.0226(3) Uani d . 1 . C
  C5 0.90099(12) 0.5748(2) 0.15356(10) 0.0205(3) Uani d . 1 . C
  C6 0.96961(12) 0.7335(2) 0.15709(10) 0.0214(3) Uani d . 1 . C
  N1 1.01287(10) 0.45789(14) 0.34580(8) 0.0231(3) Uani d . 1 . N
  N2 1.02870(13) 0.3641(2) 0.42844(9) 0.0301(3) Uani d . 1 . N
  N3 1.11678(10) 0.68546(15) 0.34901(8) 0.0228(3) Uani d . 1 . N
  N4 1.19387(11) 0.7288(2) 0.43789(9) 0.0329(3) Uani d . 1 . N
  N5 0.97169(11) 0.82949(14) 0.23886(8) 0.0233(3) Uani d . 1 . N
  N6 0.96819(13) 0.9995(2) 0.23260(10) 0.0383(4) Uani d . 1 . N
  N7 0.85886(10) 0.58036(15) 0.23191(8) 0.0227(3) Uani d . 1 . N
  N8 0.77392(12) 0.4701(2) 0.22545(11) 0.0406(4) Uani d . 1 . N
  N9 0.97693(11) 0.43579(14) 0.16438(8) 0.0218(3) Uani d . 1 . N
  N10 0.96593(12) 0.3580(2) 0.07439(9) 0.0287(3) Uani d . 1 . N
  N11 1.07362(10) 0.65945(15) 0.16537(8) 0.0228(3) Uani d . 1 . N
  N12 1.16289(11) 0.7559(2) 0.17898(9) 0.0325(3) Uani d . 1 . N
  O1 1.11490(12) 0.2990(2) 0.46309(9) 0.0473(4) Uani d . 1 . O
  O2 0.95137(11) 0.35137(15) 0.45605(8) 0.0398(3) Uani d . 1 . O
  O3 1.18566(12) 0.8657(2) 0.46546(9) 0.0481(4) Uani d . 1 . O
  O4 1.26315(11) 0.6294(2) 0.47468(9) 0.0510(4) Uani d . 1 . O
  O5 0.9872(2) 1.0726(2) 0.30750(10) 0.0685(6) Uani d . 1 . O
  O6 0.94194(14) 1.05779(14) 0.15356(9) 0.0515(4) Uani d . 1 . O
  O7 0.75388(13) 0.4468(2) 0.29855(10) 0.0707(5) Uani d . 1 . O
  O8 0.72656(13) 0.4137(2) 0.14787(10) 0.0584(5) Uani d . 1 . O
  O9 0.87529(11) 0.34288(15) 0.02060(8) 0.0387(3) Uani d . 1 . O
  O10 1.04726(11) 0.3087(2) 0.06240(9) 0.0429(3) Uani d . 1 . O
  O11 1.24989(10) 0.6878(2) 0.20908(10) 0.0474(4) Uani d . 1 . O
  O12 1.14703(12) 0.8992(2) 0.15747(10) 0.0455(3) Uani d . 1 . O
  H1 1.1707(15) 0.452(2)  0.3554(12) 0.027(4) Uiso d . 1 . H
  H2 0.9007(14) 0.5964(19) 0.3689(12) 0.022(4) Uiso d . 1 . H
  H3 1.0077(14) 0.8239(19) 0.3789(12) 0.022(4) Uiso d . 1 . H
  H4 1.1382(15) 0.433(2)  0.1986(12) 0.027(4) Uiso d . 1 . H
  H5 0.8463(14) 0.5621(18) 0.0976(11) 0.018(4) Uiso d . 1 . H
  H6 0.9414(13) 0.7959(19) 0.1018(12) 0.021(4) Uiso d . 1 . H
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 0.0207(7) 0.0270(7) 0.0196(7) 0.0043(6) 0.0067(6) 0.0012(5)
  C2 0.0196(7) 0.0247(7) 0.0200(7) -0.0016(6) 0.0090(6) -0.0009(5)
  C3 0.0221(7) 0.0217(7) 0.0199(7) -0.0010(6) 0.0074(6) -0.0023(5)
  C4 0.0238(8) 0.0255(7) 0.0193(7) 0.0019(6) 0.0082(6) -0.0003(5)
  C5 0.0191(7) 0.0220(7) 0.0185(7) -0.0018(6) 0.0034(6) -0.0002(5)
  C6 0.0239(8) 0.0206(7) 0.0187(7) -0.0015(6) 0.0057(6) 0.0014(5)
  N1 0.0291(7) 0.0232(6) 0.0184(6) 0.0017(5) 0.0097(5) 0.0044(4)
  N2 0.0468(9) 0.0240(6) 0.0192(6) -0.0022(6) 0.0103(6) 0.0008(5)
  N3 0.0190(6) 0.0304(7) 0.0167(6) -0.0036(5) 0.0027(5) -0.0033(4)
  N4 0.0244(7) 0.0479(9) 0.0236(7) -0.0101(6) 0.0038(6) -0.0054(6)
  N5 0.0297(7) 0.0148(6) 0.0244(6) 0.0002(5) 0.0076(5) 0.0003(4)
  N6 0.0540(10) 0.0186(6) 0.0407(8) -0.0001(6) 0.0131(7) -0.0004(5)
  N7 0.0159(6) 0.0282(6) 0.0240(6) -0.0040(5) 0.0067(5) -0.0014(5)
  N8 0.0268(8) 0.0602(10) 0.0354(8) -0.0201(7) 0.0109(6) -0.0026(7)
  N9 0.0280(7) 0.0211(6) 0.0166(6) -0.0012(5) 0.0078(5) -0.0027(4)
  N10 0.0447(9) 0.0230(6) 0.0216(6) -0.0036(6) 0.0153(6) -0.0026(5)
  N11 0.0214(6) 0.0267(6) 0.0215(6) -0.0045(5) 0.0088(5) 0.0010(4)
  N12 0.0288(8) 0.0439(9) 0.0279(7) -0.0124(6) 0.0134(6) -0.0037(6)
  O1 0.0564(9) 0.0472(8) 0.0330(7) 0.0149(7) 0.0070(6) 0.0165(5)
  O2 0.0580(9) 0.0362(7) 0.0330(6) -0.0117(6) 0.0256(6) 0.0024(5)
  O3 0.0492(9) 0.0452(8) 0.0405(7) -0.0148(6) 0.0017(6) -0.0175(6)
  O4 0.0311(7) 0.0718(10) 0.0366(7) 0.0080(7) -0.0074(6) -0.0051(6)
  O5 0.129(2) 0.0233(7) 0.0452(8) -0.0028(8) 0.0181(9) -0.0117(5)
  O6 0.0844(12) 0.0237(6) 0.0441(7) 0.0046(6) 0.0177(8) 0.0119(5)
  O7 0.0521(10) 0.1225(15) 0.0440(8) -0.0516(10) 0.0245(7) -0.0065(8)
  O8 0.0481(9) 0.0840(11) 0.0400(8) -0.0436(8) 0.0103(7) -0.0127(7)
  O9 0.0467(8) 0.0402(7) 0.0242(6) -0.0085(6) 0.0046(6) -0.0098(5)
  O10 0.0505(9) 0.0483(8) 0.0375(7) 0.0012(6) 0.0249(6) -0.0142(5)
  O11 0.0228(7) 0.0661(9) 0.0534(8) -0.0077(6) 0.0123(6) 0.0025(7)
  O12 0.0481(9) 0.0355(7) 0.0578(8) -0.0175(6) 0.0240(7) -0.0008(5)
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 N1 . 1.453(2) ?
  C1 N3 . 1.461(2) ?
  C1 C4 . 1.592(2) ?
  C2 N7 . 1.448(2) ?
  C2 N1 . 1.464(2) ?
  C2 C3 . 1.573(2) ?
  C3 N5 . 1.433(2) ?
  C3 N3 . 1.473(2) ?
  C4 N9 . 1.453(2) ?
  C4 N11 . 1.460(2) ?
  C5 N7 . 1.443(2) ?
  C5 N9 . 1.486(2) ?
  C5 C6 . 1.571(2) ?
  C6 N5 . 1.438(2) ?
  C6 N11 . 1.465(2) ?
  N1 N2 . 1.403(2) ?
  N2 O1 . 1.206(2) ?
  N2 O2 . 1.220(2) ?
  N3 N4 . 1.423(2) ?
  N4 O3 . 1.207(2) ?
  N4 O4 . 1.211(2) ?
  N5 N6 . 1.392(2) ?
  N6 O6 . 1.208(2) ?
  N6 O5 . 1.214(2) ?
  N7 N8 . 1.415(2) ?
  N8 O8 . 1.208(2) ?
  N8 O7 . 1.212(2) ?
  N9 N10 . 1.443(2) ?
  N10 O9 . 1.207(2) ?
  N10 O10 . 1.210(2) ?
  N11 N12 . 1.374(2) ?
  N12 O12 . 1.213(2) ?
  N12 O11 . 1.219(2) ?
_cod_database_code 2300021