#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202374.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_2202374
_journal_name_full  'Acta Crystallographica, Section E'
_journal_year  2003
_journal_volume  59
_journal_page_first  o1757
_journal_page_last  o1758
_publ_section_title
;
2,4,6-Tripiperidino-1,3,5-triazine
;
loop_
_publ_author_name
  'Khan, Arif Ali'
  'Wismach, Cathleen'
  'Jones*, Peter G.'
  'Streubel, Rainer'
_chemical_formula_moiety  'C18 H30 N6'
_chemical_formula_sum  'C18 H30 N6'
_chemical_formula_iupac  'C18 H30 N6'
_chemical_formula_weight  330.48
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, -y, -z'
_cell_length_a  8.3527(8)
_cell_length_b  9.8192(10)
_cell_length_c  12.0219(12)
_cell_angle_alpha  98.377(3)
_cell_angle_beta  101.455(3)
_cell_angle_gamma  108.361(3)
_cell_volume  893.88(15)
_cell_formula_units_Z  2
_cell_measurement_temperature  133(2)
_exptl_crystal_density_diffrn  1.228
_diffrn_ambient_temperature  133(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
  C1 0.18725(13) 0.04736(10) 0.21320(8) 0.0246(2) Uani d . 1 . . C
  C2 0.33816(14) 0.28662(10) 0.30150(8) 0.0243(2) Uani d . 1 . . C
  C3 0.06960(14) 0.17362(11) 0.32453(9) 0.0259(2) Uani d . 1 . . C
  C4 0.31516(14) -0.09231(12) 0.09208(10) 0.0300(2) Uani d . 1 . . C
  H4A 0.3674 -0.1570 0.1299 0.036 Uiso calc R 1 . . H
  H4B 0.4073 0.0058 0.1071 0.036 Uiso calc R 1 . . H
  C5 0.24791(16) -0.15620(14) -0.03807(10) 0.0386(3) Uani d . 1 . . C
  H5A 0.3431 -0.1734 -0.0688 0.046 Uiso calc R 1 . . H
  H5B 0.2112 -0.0848 -0.0771 0.046 Uiso calc R 1 . . H
  C6 0.09321(16) -0.30125(14) -0.06577(10) 0.0394(3) Uani d . 1 . . C
  H6A 0.0453 -0.3361 -0.1512 0.047 Uiso calc R 1 . . H
  H6B 0.1331 -0.3769 -0.0356 0.047 Uiso calc R 1 . . H
  C7 -0.04821(14) -0.28013(12) -0.01067(10) 0.0317(3) Uani d . 1 . . C
  H7A -0.0980 -0.2138 -0.0479 0.038 Uiso calc R 1 . . H
  H7B -0.1433 -0.3762 -0.0241 0.038 Uiso calc R 1 . . H
  C8 0.02412(15) -0.21524(11) 0.11900(10) 0.0308(2) Uani d . 1 . . C
  H8A -0.0680 -0.1950 0.1518 0.037 Uiso calc R 1 . . H
  H8B 0.0604 -0.2870 0.1578 0.037 Uiso calc R 1 . . H
  C9 -0.22720(15) 0.05333(12) 0.34689(10) 0.0326(3) Uani d . 1 . . C
  H9A -0.2224 -0.0309 0.2930 0.039 Uiso calc R 1 . . H
  H9B -0.3251 0.0808 0.3086 0.039 Uiso calc R 1 . . H
  C10 -0.25786(14) 0.00891(12) 0.45900(10) 0.0322(3) Uani d . 1 . . C
  H10A -0.1664 -0.0284 0.4929 0.039 Uiso calc R 1 . . H
  H10B -0.3726 -0.0713 0.4418 0.039 Uiso calc R 1 . . H
  C11 -0.25376(15) 0.14000(13) 0.54648(10) 0.0326(3) Uani d . 1 . . C
  H11A -0.3525 0.1711 0.5159 0.039 Uiso calc R 1 . . H
  H11B -0.2668 0.1110 0.6206 0.039 Uiso calc R 1 . . H
  C12 -0.08223(14) 0.26768(12) 0.56851(9) 0.0293(2) Uani d . 1 . . C
  H12A -0.0846 0.3542 0.6209 0.035 Uiso calc R 1 . . H
  H12B 0.0153 0.2402 0.6075 0.035 Uiso calc R 1 . . H
  C13 -0.05192(16) 0.30755(11) 0.45529(9) 0.0317(3) Uani d . 1 . . C
  H13A -0.1406 0.3477 0.4215 0.038 Uiso calc R 1 . . H
  H13B 0.0648 0.3846 0.4708 0.038 Uiso calc R 1 . . H
  C14 0.47647(14) 0.55506(11) 0.36704(9) 0.0282(2) Uani d . 1 . . C
  H14A 0.5912 0.6213 0.4187 0.034 Uiso calc R 1 . . H
  H14B 0.3883 0.5450 0.4125 0.034 Uiso calc R 1 . . H
  C15 0.42725(14) 0.62080(11) 0.26373(9) 0.0277(2) Uani d . 1 . . C
  H15A 0.4275 0.7207 0.2924 0.033 Uiso calc R 1 . . H
  H15B 0.3079 0.5591 0.2162 0.033 Uiso calc R 1 . . H
  C16 0.55606(16) 0.62956(12) 0.18868(10) 0.0323(3) Uani d . 1 . . C
  H16A 0.6720 0.7022 0.2330 0.039 Uiso calc R 1 . . H
  H16B 0.5160 0.6638 0.1184 0.039 Uiso calc R 1 . . H
  C17 0.57258(14) 0.47957(12) 0.15190(9) 0.0291(2) Uani d . 1 . . C
  H17A 0.4618 0.4109 0.0971 0.035 Uiso calc R 1 . . H
  H17B 0.6667 0.4906 0.1114 0.035 Uiso calc R 1 . . H
  C18 0.61390(13) 0.41662(11) 0.25816(9) 0.0279(2) Uani d . 1 . . C
  H18A 0.6149 0.3164 0.2327 0.034 Uiso calc R 1 . . H
  H18B 0.7315 0.4790 0.3081 0.034 Uiso calc R 1 . . H
  N1 0.33687(11) 0.16378(9) 0.23397(7) 0.0258(2) Uani d . 1 . . N
  N2 0.21014(12) 0.29855(9) 0.34978(7) 0.0273(2) Uani d . 1 . . N
  N3 0.04970(12) 0.04516(9) 0.25566(7) 0.0269(2) Uani d . 1 . . N
  N4 0.17390(12) -0.07876(10) 0.14146(8) 0.0317(2) Uani d . 1 . . N
  N5 -0.06290(13) 0.17814(10) 0.37227(8) 0.0333(2) Uani d . 1 . . N
  N6 0.48509(12) 0.41008(9) 0.32508(7) 0.0270(2) 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
  C1 0.0302(5) 0.0214(5) 0.0201(5) 0.0066(4) 0.0067(4) 0.0037(4)
  C2 0.0312(5) 0.0213(5) 0.0173(5) 0.0067(4) 0.0037(4) 0.0048(4)
  C3 0.0357(6) 0.0212(5) 0.0190(5) 0.0066(4) 0.0088(4) 0.0041(4)
  C4 0.0263(5) 0.0260(5) 0.0361(6) 0.0085(4) 0.0096(4) 0.0023(4)
  C5 0.0380(6) 0.0406(6) 0.0346(6) 0.0076(5) 0.0191(5) 0.0022(5)
  C6 0.0380(7) 0.0397(6) 0.0301(6) 0.0037(5) 0.0127(5) -0.0063(5)
  C7 0.0279(5) 0.0300(5) 0.0321(6) 0.0063(4) 0.0053(4) 0.0038(4)
  C8 0.0338(6) 0.0215(5) 0.0329(6) 0.0029(4) 0.0156(5) -0.0003(4)
  C9 0.0322(6) 0.0273(5) 0.0329(6) 0.0045(4) 0.0128(5) -0.0025(4)
  C10 0.0272(5) 0.0280(5) 0.0407(6) 0.0053(4) 0.0157(5) 0.0061(5)
  C11 0.0310(6) 0.0373(6) 0.0303(6) 0.0101(5) 0.0151(4) 0.0049(5)
  C12 0.0300(6) 0.0312(5) 0.0264(5) 0.0112(4) 0.0094(4) 0.0016(4)
  C13 0.0426(6) 0.0222(5) 0.0299(6) 0.0096(4) 0.0149(5) 0.0012(4)
  C14 0.0361(6) 0.0200(5) 0.0222(5) 0.0034(4) 0.0075(4) 0.0001(4)
  C15 0.0336(6) 0.0250(5) 0.0249(5) 0.0119(4) 0.0085(4) 0.0017(4)
  C16 0.0425(6) 0.0308(5) 0.0311(6) 0.0170(5) 0.0160(5) 0.0118(4)
  C17 0.0306(5) 0.0318(5) 0.0296(6) 0.0133(4) 0.0140(4) 0.0073(4)
  C18 0.0240(5) 0.0231(5) 0.0324(6) 0.0059(4) 0.0035(4) 0.0036(4)
  N1 0.0291(5) 0.0210(4) 0.0241(4) 0.0060(3) 0.0058(4) 0.0031(3)
  N2 0.0359(5) 0.0207(4) 0.0215(4) 0.0050(4) 0.0093(4) 0.0022(3)
  N3 0.0326(5) 0.0215(4) 0.0233(4) 0.0051(3) 0.0104(4) 0.0014(3)
  N4 0.0317(5) 0.0227(4) 0.0353(5) 0.0019(4) 0.0166(4) -0.0030(4)
  N5 0.0418(6) 0.0213(4) 0.0325(5) 0.0025(4) 0.0204(4) -0.0019(4)
  N6 0.0328(5) 0.0195(4) 0.0239(4) 0.0044(3) 0.0066(4) 0.0019(3)
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 N3 . 1.3422(14) y
  C1 N1 . 1.3504(13) y
  C1 N4 . 1.3614(13) y
  C2 N2 . 1.3415(14) y
  C2 N1 . 1.3480(13) y
  C2 N6 . 1.3713(13) y
  C3 N3 . 1.3465(13) y
  C3 N2 . 1.3482(13) y
  C3 N5 . 1.3535(15) y
  C4 N4 . 1.4548(14) ?
  C4 C5 . 1.5166(16) ?
  C5 C6 . 1.5299(16) ?
  C6 C7 . 1.5172(17) ?
  C7 C8 . 1.5150(15) ?
  C8 N4 . 1.4622(13) ?
  C9 N5 . 1.4641(13) ?
  C9 C10 . 1.5200(16) ?
  C10 C11 . 1.5256(15) ?
  C11 C12 . 1.5217(15) ?
  C12 C13 . 1.5164(15) ?
  C13 N5 . 1.4629(13) ?
  C14 N6 . 1.4683(13) ?
  C14 C15 . 1.5253(14) ?
  C15 C16 . 1.5261(16) ?
  C16 C17 . 1.5317(15) ?
  C17 C18 . 1.5239(15) ?
  C18 N6 . 1.4575(14) ?
  C4 H4A . 0.9900 ?
  C4 H4B . 0.9900 ?
  C5 H5A . 0.9900 ?
  C5 H5B . 0.9900 ?
  C6 H6A . 0.9900 ?
  C6 H6B . 0.9900 ?
  C7 H7A . 0.9900 ?
  C7 H7B . 0.9900 ?
  C8 H8A . 0.9900 ?
  C8 H8B . 0.9900 ?
  C9 H9A . 0.9900 ?
  C9 H9B . 0.9900 ?
  C10 H10A . 0.9900 ?
  C10 H10B . 0.9900 ?
  C11 H11A . 0.9900 ?
  C11 H11B . 0.9900 ?
  C12 H12A . 0.9900 ?
  C12 H12B . 0.9900 ?
  C13 H13A . 0.9900 ?
  C13 H13B . 0.9900 ?
  C14 H14A . 0.9900 ?
  C14 H14B . 0.9900 ?
  C15 H15A . 0.9900 ?
  C15 H15B . 0.9900 ?
  C16 H16A . 0.9900 ?
  C16 H16B . 0.9900 ?
  C17 H17A . 0.9900 ?
  C17 H17B . 0.9900 ?
  C18 H18A . 0.9900 ?
  C18 H18B . 0.9900 ?