#------------------------------------------------------------------------------
#$Date: 2008-11-20 20:58:43 +0100 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: svn://www.crystallography.net/cod/cif/2/2008217.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_2008217
_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.'
  'N-Methyl-N,N,N-tris[2-(triethoxyphosphoranylideneamino)benzyl] ammonium'
_chemical_formula_moiety  'C40 H66 N4 O9 P3 +. BF4 - '
_chemical_formula_sum  'C40 H66 B F4 N4 O9 P3'
_chemical_formula_weight  926.708
_chemical_melting_point  .499E-305
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'R 3'
_symmetry_space_group_name_Hall  'R 3'
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -y,+x-y,+z
  -x+y,-x,+z
  2/3+x,1/3+y,1/3+z
  1/3+x,2/3+y,2/3+z
  2/3-y,1/3+x-y,1/3+z
  1/3-y,2/3+x-y,2/3+z
  2/3-x+y,1/3-x,1/3+z
  1/3-x+y,2/3-x,2/3+z
_cell_length_a  18.1459(6)
_cell_length_b  18.1459(6)
_cell_length_c  12.2532(5)
_cell_angle_alpha  90.
_cell_angle_beta  90.
_cell_angle_gamma  120.
_cell_volume  3494.1(3)
_cell_formula_units_Z  3
_cell_measurement_temperature  150
_exptl_crystal_density_diffrn  1.321
_diffrn_ambient_temperature  150
_refine_ls_R_factor_obs  .042
_refine_ls_wR_factor_obs  .048
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 .66670 .33330 .94730 .0257(18) Uani ? ?
  C2 .66670 .33330 .8259(6) .029(2) Uani ? ?
  C11 .6203(2) .3784(2) .9912(5) .0281(14) Uani ? ?
  C12 .6584(2) .4706(2) .9604(5) .0291(15) Uani ? ?
  C13 .6280(2) .4941(2) .8689(5) .0311(15) Uani ? ?
  C14 .6623(3) .5815(3) .8478(5) .0384(18) Uani ? ?
  C15 .7214(3) .6427(3) .9176(6) .043(2) Uani ? ?
  C16 .7483(3) .6191(3) 1.0101(6) .042(2) Uani ? ?
  C17 .7162(3) .5334(3) 1.0311(5) .0353(16) Uani ? ?
  N18 .5657(2) .4297(2) .8055(5) .0314(14) Uani ? ?
  P1 .51307(6) .43279(6) .7090(4) .0339(4) Uani ? ?
  O1 .4422(2) .3400(2) .6788(5) .0446(14) Uani ? ?
  C3 .3918(3) .2820(3) .7671(6) .055(2) Uani ? ?
  C4 .3130(4) .2103(4) .7168(7) .069(3) Uani ? ?
  O2 .4694(2) .4866(2) .7318(5) .0412(14) Uani ? ?
  C5 .4151(4) .4969(5) .6528(6) .068(3) Uani ? ?
  C6 .3228(4) .4370(5) .6810(7) .072(3) Uani ? ?
  O3 .5575(2) .4689(2) .5964(5) .0461(15) Uani ? ?
  C7 .6195(4) .4481(4) .5532(6) .060(3) Uani ? ?
  C8 .7063(4) .5134(5) .5803(8) .080(4) Uani ? ?
  B1 .66660 .33330 .3028(7) .040(3) Uani ? ?
  F1 .6542(3) .3979(2) .2645(5) .0697(18) Uani ? ?
  F2 .66660 .33330 .4142(5) .057(2) Uani ? ?
  H2a .71371 .38321 .80754 .02890 Uiso ? ?
  H3a .42332 .26060 .80198 .04700 Uiso ? ?
  H3b .37679 .31089 .81828 .04700 Uiso ? ?
  H5a .42672 .48289 .57451 .07800 Uiso ? ?
  H5b .42664 .55919 .65469 .07800 Uiso ? ?
  H4a .31862 .18503 .66636 .05870 Uiso ? ?
  H4b .28197 .23895 .70802 .05870 Uiso ? ?
  H4c .28291 .17123 .77875 .05870 Uiso ? ?
  H6a .29194 .46170 .65282 .07670 Uiso ? ?
  H6b .31954 .43527 .75755 .07670 Uiso ? ?
  H6c .29505 .38167 .65834 .07670 Uiso ? ?
  H7a .61401 .44285 .46894 .06190 Uiso ? ?
  H7b .60810 .39072 .58662 .06190 Uiso ? ?
  H8a .71450 .53040 .65830 .07980 Uiso ? ?
  H8b .70990 .55840 .53730 .07980 Uiso ? ?
  H8c .75190 .50070 .56240 .07980 Uiso ? ?
  H11a .61355 .37070 1.06154 .02860 Uiso ? ?
  H11b .56247 .34673 .95865 .02860 Uiso ? ?
  H14 .63659 .59140 .78902 .03940 Uiso ? ?
  H15 .73973 .69671 .88502 .04210 Uiso ? ?
  H16 .77769 .65752 1.05505 .04080 Uiso ? ?
  H17 .73681 .51736 1.08380 .03560 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 .0261(16) .0261(16) .025(2) .0130(8) .00000 .00000
  C2 .0313(19) .0313(19) .024(3) .0156(9) .00000 .00000
  C11 .0297(17) .0294(17) .0271(16) .0161(15) .0021(14) -.0019(13)
  C12 .0285(18) .0306(19) .0287(17) .0152(15) .0008(13) -.0018(14)
  C13 .0290(19) .0319(19) .0335(18) .0161(16) .0017(15) .0002(14)
  C14 .038(2) .034(2) .045(2) .0204(18) -.0012(17) .0024(17)
  C15 .043(2) .028(2) .057(3) .0170(18) .0016(19) .0002(17)
  C16 .038(2) .035(2) .049(2) .0156(18) -.0045(18) -.0127(18)
  C17 .035(2) .034(2) .0374(18) .0177(17) -.0063(16) -.0060(16)
  N18 .0338(17) .0309(17) .0298(16) .0165(14) -.0064(13) -0.0023(13)
  P1 .0340(5) .0390(6) .0307(5) .0197(5) -.0024(4) -.0004(4)
  O1 .0456(18) .0411(17) .0379(16) .0147(14) -.0092(13) -.0033(13)
  C3 .049(3) .047(3) .045(2) .007(2) -.015(2) .003(2)
  C4 .059(3) .056(3) .062(3) .006(3) -.021(3) -.002(3)
  O2 .0437(17) .0551(18) .0357(14) .0329(15) -.0019(12) .0022(13)
  C5 .070(4) .118(5) .046(3) .069(4) .004(2) .020(3)
  C6 .056(3) .091(4) .083(4) .047(3) -.023(3) -.021(3)
  O3 .0484(18) .062(2) .0335(15) .0319(16) .0055(13) .0030(13)
  C7 .058(3) .063(3) .065(3) .035(3) .021(3) .004(3)
  C8 .058(4) .070(4) .111(5) .031(3) .028(4) .015(4)
  F2 .071(2) .071(2) .028(2) .0354(10) .00000 .00000
  B1 .046(3) .046(3) .026(3) .0232(14) .00000 .00000
  F1 .088(2) .068(2) .063(2) .0471(19) -.0053(16) .0133(16)
  F2 .071(2) .071(2) .028(2) .0354(10) .00000 .00000
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 C2 . . 1.488(8) yes
  N1 C11 . 2_655 1.534(7) ?
  N1 C11 . 3_665 1.534(7) ?
  N1 C11 . . 1.535(5) yes
  C2 H2a . 3_665 .908(2) ?
  C2 H2a . . .909(2) ?
  C2 H2a . 2_655 .910(2) ?
  C11 H11a . . .872(6) ?
  C11 H11b . . .993(4) ?
  C11 C12 . . 1.505(6) ?
  C12 C17 . . 1.398(6) ?
  C12 C13 . . 1.405(8) ?
  C13 N18 . . 1.388(6) yes
  C13 C14 . . 1.408(6) ?
  C14 H14 . . .923(6) ?
  C14 C15 . . 1.387(7) ?
  C15 H15 . . .952(5) ?
  C15 C16 . . 1.383(10) ?
  C16 H16 . . .837(5) ?
  C16 C17 . . 1.385(7) ?
  C17 H17 . . .867(6) ?
  N18 P1 . . 1.538(7) yes
  P1 O2 . . 1.560(5) yes
  P1 O3 . . 1.566(7) yes
  P1 O1 . . 1.568(3) yes
  O1 C3 . . 1.468(8) ?
  C3 H3a . . .940(8) ?
  C3 H3b . . .940(7) ?
  C3 C4 . . 1.503(8) ?
  C4 H4a . . .805(8) ?
  C4 H4b . . .945(9) ?
  C4 H4c . . .995(7) ?
  O2 C5 . . 1.458(10) ?
  C5 H5a . . 1.040(8) ?
  C5 H5b . . 1.042(10) ?
  C5 C6 . . 1.513(9) ?
  C6 H6c . . .912(8) ?
  C6 H6b . . .939(9) ?
  C6 H6a . . .941(10) ?
  O3 C7 . . 1.452(9) ?
  C7 H7a . . 1.037(8) ?
  C7 H7b . . 1.040(7) ?
  C7 C8 . . 1.458(8) ?
  C8 H8b . . .945(10) ?
  C8 H8c . . .989(10) ?
  C8 H8a . . .993(10) ?
  F2 B1 . . 1.364(11) ?
  B1 F1 . 2_655 1.381(7) ?
  B1 F1 . . 1.382(6) ?
  B1 F1 . 3_665 1.383(10) ?