#------------------------------------------------------------------------------
#$Date: 2008-01-13 23:15:36 +0100 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011209.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_2011209
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1019
_journal_page_last  1020
_publ_section_title
;
3,6,9,16,19,22-Hexaazatricyclo[22.2.2.2^11,14^]triaconta-11,13,24,26(1),27,
  29-hexaene pentahydrate
;
loop_
_publ_author_name
  'He, Wei-jiang'
  'Ye, Zi-feng'
  'Xu, Yan'
  'Guo, Zi-jian'
  'Zhu, Long-Gen'
_chemical_formula_moiety  'C24 H38 N6 , 5H2 O'
_chemical_formula_sum  'C24 H48 N6 O5'
_chemical_formula_weight  500.68
_symmetry_cell_setting  'Orthorhombic'
_symmetry_space_group_name_H-M  'P n m a'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, -y, z+1/2'
  '-x, y+1/2, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, y, -z-1/2'
  'x, -y-1/2, z'
  '-x-1/2, y-1/2, z-1/2'
_cell_length_a  7.451(3)
_cell_length_b  19.709(6)
_cell_length_c  18.587(8)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2729.6(18)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.218
_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
  N1  .7066(4)  .65895(14)  .38227(15)  .0685(8) Uani d D 1 . . N
  H1N  .693(2)  .6886(11)  .3503(13)  .082 Uiso d D 1 . . H
  N2 1.0172(3)  .65199(11)  .48594(13)  .0505(6) Uani d D 1 . . N
  H2N  .928(3)  .6762(14)  .4981(17)  .061 Uiso d D 1 . . H
  N3  .9297(3)  .63938(10)  .64678(11)  .0440(6) Uani d D 1 . . N
  H3N  .855(3)  .6545(14)  .6158(12)  .053 Uiso d D 1 . . H
  C1  .8571(4)  .61237(17)  .37799(17)  .0562(7) Uani d D 1 . . C
  H1A  .954(5)  .6358(15)  .3460(17)  .067 Uiso d . 1 . . H
  H1B  .815(5)  .5718(18)  .3541(18)  .067 Uiso d . 1 . . H
  C2  .9454(5)  .59274(14)  .44828(16)  .0504(7) Uani d . 1 . . C
  H2A  .859(5)  .5695(16)  .4766(16)  .061 Uiso d . 1 . . H
  H2B 1.057(4)  .5618(16)  .4368(15)  .061 Uiso d . 1 . . H
  C3 1.1400(4)  .63528(15)  .54497(15)  .0496(7) Uani d . 1 . . C
  H3A 1.191(4)  .6785(16)  .5635(16)  .060 Uiso d . 1 . . H
  H3B 1.244(4)  .6066(15)  .5247(16)  .060 Uiso d . 1 . . H
  C4 1.0594(4)  .59784(14)  .60828(15)  .0476(7) Uani d . 1 . . C
  H4A 1.013(4)  .5569(16)  .5922(16)  .057 Uiso d . 1 . . H
  H4B 1.156(4)  .5842(15)  .6424(16)  .057 Uiso d . 1 . . H
  C5  .8274(4)  .60255(14)  .70239(15)  .0483(7) Uani d . 1 . . C
  H5A  .737(4)  .6374(14)  .7268(15)  .058 Uiso d . 1 . . H
  H5B  .910(4)  .5890(14)  .7398(17)  .058 Uiso d . 1 . . H
  C6  .7235(4)  .54177(13)  .67558(13)  .0427(6) Uani d . 1 . . C
  C7  .5920(4)  .54929(14)  .62383(14)  .0486(7) Uani d . 1 . . C
  H7  .562(4)  .5932(16)  .6063(16)  .058 Uiso d . 1 . . H
  C8  .5026(4)  .49400(14)  .59559(16)  .0497(7) Uani d . 1 . . C
  H8  .411(4)  .4990(15)  .5556(16)  .060 Uiso d . 1 . . H
  C9  .5414(4)  .42834(13)  .61831(14)  .0462(7) Uani d . 1 . . C
  C10  .6665(4)  .42099(14)  .67200(15)  .0501(7) Uani d . 1 . . C
  H10  .705(4)  .3755(16)  .6913(16)  .060 Uiso d . 1 . . H
  C11  .7579(4)  .47635(14)  .70054(15)  .0485(7) Uani d . 1 . . C
  H11  .846(4)  .4736(14)  .7347(17)  .058 Uiso d . 1 . . H
  C12  .4526(5)  .36756(15)  .58191(19)  .0603(8) Uani d . 1 . . C
  H12A  .416(5)  .3813(17)  .5295(19)  .072 Uiso d . 1 . . H
  H12B  .545(5)  .3269(17)  .5794(18)  .072 Uiso d . 1 . . H
  O11 1.1218(4)  .7500  .70300(15)  .0537(7) Uani d SD 1 . . O
  H21 1.056(3)  .7145(3)  .6875(15)  .064 Uiso d D 1 . . H
  O12 1.1879(5)  .7500  .39151(18)  .0713(10) Uani d SD 1 . . O
  H22 1.131(4)  .7145(3)  .4118(16)  .086 Uiso d D 1 . . H
  O13  .7169(5)  .7500  .53880(19)  .0744(9) Uani d SD 1 . . O
  H23  .623(4)  .7500  .5695(17)  .089 Uiso d SD 1 . . H
  H33  .663(5)  .7500  .4958(11)  .089 Uiso d SD 1 . . H
  O14 1.4852(6)  .7500  .6552(2)  .1123(16) Uani d SD 1 . . O
  H24 1.3667(19)  .7500  .664(3)  .135 Uiso d SD 1 . . H
  H34 1.532(7)  .7500  .6997(15)  .135 Uiso d SD 1 . . H
  O15  .579(2)  .7500  .2565(5)  .107(3) Uani d SPU  .559(14) A 1 O
  O15'  .723(2)  .7500  .2534(6)  .096(4) Uani d SPU  .441(14) A 2 O
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
  N1  .0705(17)  .0521(15)  .083(2)  -.0111(14)  -.0109(14)  .0134(13)
  N2  .0622(15)  .0354(12)  .0541(13)  -.0049(11)  -.0059(12)  -.0033(10)
  N3  .0543(13)  .0343(11)  .0435(12)  .0004(10)  -.0018(10)  -.0047(9)
  C1  .0555(17)  .0534(17)  .0596(17)  -.0092(15)  -.0082(15)  -.0043(14)
  C2  .0559(17)  .0383(14)  .0571(17)  -.0100(13)  .0019(14)  -.0034(12)
  C3  .0515(15)  .0465(15)  .0509(15)  -.0103(14)  .0002(13)  -.0027(12)
  C4  .0568(17)  .0393(14)  .0468(15)  .0016(13)  -.0027(13)  -.0026(12)
  C5  .0579(16)  .0482(15)  .0386(13)  -.0042(14)  .0005(13)  -.0051(12)
  C6  .0500(14)  .0442(14)  .0338(12)  .0039(12)  .0065(11)  .0013(10)
  C7  .0566(17)  .0419(15)  .0474(15)  -.0001(13)  -.0040(13)  .0064(12)
  C8  .0504(15)  .0480(15)  .0507(15)  -.0020(13)  -.0053(14)  .0026(13)
  C9  .0430(15)  .0435(14)  .0521(15)  .0023(12)  .0053(12)  -.0008(12)
  C10  .0525(16)  .0402(14)  .0577(17)  .0042(13)  .0054(14)  .0066(13)
  C11  .0509(16)  .0523(16)  .0424(14)  .0048(13)  .0001(13)  .0050(12)
  C12  .0638(19)  .0452(16)  .072(2)  -.0042(15)  -.0003(17)  -.0124(15)
  O11  .0656(18)  .0370(14)  .0585(16)  .000  -.0099(15)  .000
  O12  .095(3)  .0416(15)  .078(2)  .000  .0199(18)  .000
  O13  .081(2)  .069(2)  .073(2)  .000  -.0030(18)  .000
  O14  .080(3)  .196(5)  .061(2)  .000  .003(2)  .000
  O15  .162(9)  .095(5)  .065(4)  .000  -.033(6)  .000
  O15'  .161(10)  .069(4)  .058(4)  .000  -.015(7)  .000
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
  N1 C1 . 1.451(4) yes
  N1 C12 5_666 1.457(4) ?
  N1 H1N .  .841(8) ?
  N2 C2 . 1.463(3) yes
  N2 C3 . 1.466(4) yes
  N2 H2N .  .847(10) ?
  N3 C4 . 1.455(4) yes
  N3 C5 . 1.475(4) yes
  N3 H3N .  .853(10) ?
  C1 C2 . 1.513(4) yes
  C1 H1A . 1.04(3) ?
  C1 H1B .  .97(4) ?
  C2 H2A .  .95(3) ?
  C2 H2B . 1.05(3) ?
  C3 C4 . 1.513(4) yes
  C3 H3A .  .99(3) ?
  C3 H3B . 1.03(3) ?
  C4 H4A .  .93(3) ?
  C4 H4B . 1.00(3) ?
  C5 C6 . 1.511(4) yes
  C5 H5A . 1.06(3) ?
  C5 H5B .  .97(3) ?
  C6 C7 . 1.381(4) ?
  C6 C11 . 1.394(4) ?
  C7 C8 . 1.381(4) ?
  C7 H7 .  .95(3) ?
  C8 C9 . 1.392(4) ?
  C8 H8 . 1.01(3) ?
  C9 C10 . 1.373(4) ?
  C9 C12 . 1.526(4) yes
  C10 C11 . 1.391(4) ?
  C10 H10 . 1.01(3) ?
  C11 H11 .  .92(3) ?
  C12 N1 5_666 1.457(4) ?
  C12 H12A . 1.05(3) ?
  C12 H12B . 1.06(4) ?
  O11 H21 .  .902(10) ?
  O12 H22 .  .900(10) ?
  O13 H23 .  .901(10) ?
  O13 H33 .  .895(10) ?
  O14 H24 .  .898(11) ?
  O14 H34 .  .899(10) ?