#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008216.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_2008216
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  373
_journal_page_last  377
_publ_section_title
;
 Two C~3~-Symmetrical Tris(Ortho-substituted) Tribenzylamines
;
loop_
_publ_author_name
  'Foces-Foces, C.'
  'Llamas-Saiz, A.L.'
  "Alajar\'in, M."
  "L\'opez-L\'azaro, A."
  'Molina, P.'
_chemical_formula_moiety  'C21 H24 N4'
_chemical_formula_sum  'C21 H24 N4'
_chemical_formula_weight  332.447
_chemical_melting_point  .559E-305
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -x,-y,1/2+z
  1/2-x,1/2+y,1/2+z
  1/2+x,1/2-y,+z
_cell_length_a  8.4793(2)
_cell_length_b  22.5318(10)
_cell_length_c  9.7774(3)
_cell_angle_alpha  90.00000
_cell_angle_beta  90.00000
_cell_angle_gamma  90.00000
_cell_volume  1868.01(11)
_cell_formula_units_Z  4
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.182
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .029
_refine_ls_wR_factor_obs  .030
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_calc_attached_atom
  N1 .04781(17) .08843(5) .30000 .0424(6) Uani ? ?
  C11 .1293(2) .07537(7) .4303(2) .0492(8) Uani ? ?
  C12 .1929(2) .12953(7) .5016(2) .0464(8) Uani ? ?
  C13 .3080(2) .16499(8) .4410(2) .0485(8) Uani ? ?
  C14 .3732(3) .21205(9) .5153(3) .0622(11) Uani ? ?
  C15 .3232(3) .22364(9) .6474(3) .0708(13) Uani ? ?
  C16 .2082(3) .18910(10) .7075(3) .0690(12) Uani ? ?
  C17 .1436(3) .14259(8) .6345(2) .0553(9) Uani ? ?
  N18 .3620(2) .15274(9) .3105(2) .0691(10) Uani ? ?
  C21 -.1031(2) .11912(7) .3261(2) .0477(8) Uani ? ?
  C22 -.1716(2) .14347(7) .1953(2) .0451(8) Uani ? ?
  C23 -.0990(2) .19158(7) .1286(2) .0462(8) Uani ? ?
  C24 -.1612(2) .21107(8) .0040(3) .0547(9) Uani ? ?
  C25 -.2929(3) .18444(9) -.0524(3) .0604(10) Uani ? ?
  C26 -.3666(3) .13796(9) .0137(3) .0621(11) Uani ? ?
  C27 -.3050(2) .11804(8) .1378(3) .0543(9) Uani ? ?
  N28 .0295(2) .22029(7) .1871(2) .0571(8) Uani ? ?
  C31 .0200(2) .03188(7) .2263(2) .0480(8) Uani ? ?
  C32 .1675(2) .00770(7) .1619(2) .0465(8) Uani ? ?
  C33 .2310(2) .03459(8) .0451(2) .0544(9) Uani ? ?
  C34 .3626(3) .00900(10) -.0175(3) .0709(13) Uani ? ?
  C35 .4296(3) -.04212(12) .0362(4) .0808(15) Uani ? ?
  C36 .3688(3) -.06828(11) .1517(4) .0785(14) Uani ? ?
  C37 .2383(3) -.04358(8) .2133(3) .0617(10) Uani ? ?
  N38 .1608(4) .08452(9) -.0097(2) .0804(13) Uani ? ?
  H11a .21787 .04658 .40181 .03282 Uiso ? ?
  H11b .05678 .05149 .49538 .03082 Uiso ? ?
  H14 .46384 .23597 .47039 .05139 Uiso ? ?
  H15 .36860 .25681 .69469 .05357 Uiso ? ?
  H16 .17259 .19739 .80400 .04001 Uiso ? ?
  H17 .06080 .11795 .67358 .04346 Uiso ? ?
  H18a .44831 .17545 .27365 .06914 Uiso ? ?
  H18b .30312 .12816 .25938 .06124 Uiso ? ?
  H21a -.17753 .09206 .36951 .02498 Uiso ? ?
  H21b -.08220 .15105 .39205 .03104 Uiso ? ?
  H24 -.10438 .24589 -.04177 .03951 Uiso ? ?
  H25 -.34165 .19908 -.14759 .05543 Uiso ? ?
  H26 -.46001 .11922 -.02492 .04564 Uiso ? ?
  H27 -.35556 .08331 .18393 .03501 Uiso ? ?
  H28a .08456 .24492 .13087 .04898 Uiso ? ?
  H28b .09211 .19830 .25185 .05205 Uiso ? ?
  H31a -.06717 .04155 .15512 .03068 Uiso ? ?
  H31b -.03100 .00197 .28842 .03489 Uiso ? ?
  H34 .40211 .02736 -.10023 .07031 Uiso ? ?
  H35 .51947 -.05882 -.00929 .06587 Uiso ? ?
  H36 .42995 -.10478 .18040 .06411 Uiso ? ?
  H37 .18410 -.06159 .30462 .04169 Uiso ? ?
  H38a .21231 .10036 -.08708 .05417 Uiso ? ?
  H38b .10096 .10421 .04307 .07428 Uiso ? ?
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 .0489(7) .0379(6) .0403(6) .0010(5) .0011(6) -.0014(5)
  C11 .0644(10) .0399(7) .0433(8) -.0018(7) -.0063(8) .0020(7)
  C12 .0539(9) .0425(7) .0429(8) .0017(7) -.0030(7) .0022(6)
  C13 .0502(8) .0491(8) .0461(8) -.0001(7) -.0013(8) .0031(7)
  C14 .0653(11) .0580(10) .0633(11) -.0140(9) -.0012(10) .0018(9)
  C15 .0923(15) .0583(10) .0617(12) -.0165(11) -.0064(12) -.0087(10)
  C16 .0936(16) .0638(10) .0496(10) -.0081(11) .0041(11) -.0074(9)
  C17 .0684(11) .0530(9) .0444(9) -.0069(8) .0033(9) .0021(8)
  N18 .0694(11) .0814(11) .0564(9) -.0128(9) .0153(9) -.0055(9)
  C21 .0506(8) .0465(8) .0462(8) .0024(7) .0103(8) .0012(7)
  C22 .0428(7) .0428(7) .0496(9) .0058(6) .0079(7) -.0013(7)
  C23 .0454(8) .0405(7) .0527(9) .0052(6) .0050(7) .0008(7)
  C24 .0609(10) .0492(9) .0541(10) .0061(8) .0040(9) .0075(8)
  C25 .0654(11) .0573(9) .0586(10) .0083(9) -.0044(10) .0020(9)
  C26 .0561(10) .0591(10) .0710(12) .0009(8) -.0089(10) -.0069(9)
  C27 .0489(8) .0478(8) .0662(11) -.0006(6) .0059(9) -.0005(8)
  N28 .0554(8) .0501(7) .0658(10) -.0052(7) -.0016(8) .0064(7)
  C31 .0520(8) .0408(7) .0512(9) -.0038(6) .0004(8) -.0041(7)
  C32 .0487(8) .0421(7) .0488(8) -.0013(6) -.0035(7) -.0073(7)
  C33 .0615(10) .0470(8) .0548(10) -.0050(7) .0033(8) -.0108(8)
  C34 .0663(12) .0698(12) .0766(14) -.0162(10) .0194(11) -.0233(11)
  C35 .0545(11) .0799(14) .108(2) .0108(10) .0026(13) -.0320(15)
  C36 .0697(13) .0727(13) .0931(18) .0248(11) -.0159(14) -.0173(13)
  C37 .0694(12) .0513(9) .0644(11) .0088(8) -.0124(10) -.0071(9)
  N38 .1193(19) .0599(10) .0620(10) .0119(11) .0237(12) .0082(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C21 . . 1.476(2) yes
  N1 C11 . . 1.479(2) yes
  N1 C31 . . 1.483(2) yes
  C11 H11a . . 1.031(2) ?
  C11 H11b . . 1.036(2) ?
  C11 C12 . . 1.506(3) ?
  C12 C13 . . 1.394(3) ?
  C12 C17 . . 1.396(3) ?
  C13 N18 . . 1.384(3) yes
  C13 C14 . . 1.399(3) ?
  C14 H14 . . 1.036(2) ?
  C14 C15 . . 1.385(4) ?
  C15 H15 . . .959(2) ?
  C15 C16 . . 1.379(4) ?
  C16 H16 . . 1.008(3) ?
  C16 C17 . . 1.381(3) ?
  C17 H17 . . .974(2) ?
  N18 H18b . . .898(2) ?
  N18 H18a . . .962(2) ?
  C21 H21a . . .9750(18) ?
  C21 H21b . . .982(2) ?
  C21 C22 . . 1.509(3) ?
  C22 C27 . . 1.386(3) ?
  C22 C23 . . 1.407(2) ?
  C23 N28 . . 1.390(2) yes
  C23 C24 . . 1.398(3) ?
  C24 H24 . . 1.023(2) ?
  C24 C25 . . 1.382(3) ?
  C25 H25 . . 1.071(2) ?
  C25 C26 . . 1.380(3) ?
  C26 H26 . . .974(2) ?
  C26 C27 . . 1.395(4) ?
  C27 H27 . . 1.000(2) ?
  N28 H28a . . .9102(18) ?
  N28 H28b . . .9637(18) ?
  C31 H31b . . 1.0052(18) ?
  C31 H31a . . 1.039(2) ?
  C31 C32 . . 1.503(3) ?
  C32 C37 . . 1.396(3) ?
  C32 C33 . . 1.401(3) ?
  C33 N38 . . 1.381(3) yes
  C33 C34 . . 1.397(3) ?
  C34 H34 . . .968(3) ?
  C34 C35 . . 1.388(4) ?
  C35 H35 . . .960(3) ?
  C35 C36 . . 1.374(5) ?
  C36 H36 . . 1.012(3) ?
  C36 C37 . . 1.377(4) ?
  C37 H37 . . 1.083(2) ?
  N38 H38b . . .849(3) ?
  N38 H38a . . .944(2) ?
_cod_database_code 2008216