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#$Date: 2010-01-30 15:59:17 +0200 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2008115.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_2008115
_journal_name_full 'Acta Crystallographica Section C'
_journal_year  1999
_journal_volume 55
_journal_page_first  41
_journal_page_last  43
_publ_section_title
;
[1,4,7-Tris(3-tert-butyl-5-methyl-2-hydroxybenzyl)-1,4,
7-triazacyclononanato-\k^6^N,N',N'',O,O',O'']chromium(III)
;
loop_
_publ_author_name
  'Martin, Lisandra L.'
  'Taylor, Max R.'
  'Bei Wu'
_chemical_formula_sum            'C42 H60 Cr N3 O3'
_[local]_cod_chemical_formula_sum_orig 'C42 H60 N3 O3 Cr1'
_chemical_formula_iupac  '[Cr (C42 H60 N3 O3)]'
_chemical_formula_weight  706.95
_symmetry_cell_setting  trigonal
_symmetry_space_group_name_H-M  'P -3'
_symmetry_space_group_name_Hall  -P_3
loop_
_symmetry_equiv_pos_as_xyz
  +x,+y,+z
  -y,+x-y,+z
  -x+y,-x,+z
  -x,-y,-z
  +y,-x+y,-z
  +x-y,+x,-z
_cell_length_a  14.9360(10)
_cell_length_b  14.9360(10)
_cell_length_c  9.9130(10)
_cell_angle_alpha  90.0
_cell_angle_beta  90.0
_cell_angle_gamma  120.0
_cell_volume  1915.2(3)
_cell_formula_units_Z  2
_cell_measurement_temperature  293
_exptl_crystal_density_diffrn  1.226
_diffrn_ambient_temperature  293
_refine_ls_R_factor_obs  .062
_refine_ls_wR_factor_obs  .091
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
  Cr .33333 .66667 .08175(5) .0336(2) Uani ? ?
  N1 .21352(14) .57949(14) -.05662(15) .0414(8) Uani ? ?
  C2 .1870(2) .6549(2) -.1162(2) .0499(12) Uani ? ?
  C3 .2484(2) .5318(2) -.1622(2) .0531(13) Uani ? ?
  C4 .12105(18) .49890(19) .0170(2) .0433(11) Uani ? ?
  C5 .21660(16) .44953(16) .18609(18) .0353(9) Uani ? ?
  O5 .29759(11) .54532(10) .18667(12) .0379(7) Uani ? ?
  C6 .13424(16) .41969(17) .0945(2) .0391(10) Uani ? ?
  C7 .05436(18) .31702(19) .0887(2) .0477(12) Uani ? ?
  C8 .05106(18) .24283(18) .1742(2) .0498(12) Uani ? ?
  C9 .1300(2) .27397(18) .2676(2) .0473(12) Uani ? ?
  C10 .21287(16) .37532(16) .2781(2) .0379(10) Uani ? ?
  C11 .29367(17) .40588(17) .3905(2) .0418(10) Uani ? ?
  C12 .2707(3) .3151(3) .4841(4) .078(2) Uani ? ?
  C13 .4016(2) .4457(3) .3311(3) .0703(17) Uani ? ?
  C14 .2939(3) .4903(3) .4773(3) .0631(16) Uani ? ?
  C15 -.0375(3) .1317(2) .1690(5) .075(2) Uani ? ?
  H21 .1343(17) .6218(16) -.188(2) .049(6) Uiso ? ?
  H22 .1517(16) .6716(16) -.047(2) .046(6) Uiso ? ?
  H31 .1941(18) .4622(19) -.180(2) .056(7) Uiso ? ?
  H32 .2594(16) .5688(17) -.248(2) .049(6) Uiso ? ?
  H41 .1000(15) .5376(16) .079(2) .039(6) Uiso ? ?
  H42 .0659(16) .4633(16) -.046(2) .042(6) Uiso ? ?
  H7 .0022(17) .2981(16) .024(2) .045(6) Uiso ? ?
  H9 .1275(17) .2240(18) .322(2) .051(7) Uiso ? ?
  H15a -.096(3) .126(3) .145(4) .140(18) Uiso ? ?
  H15b -.048(3) .105(3) .245(4) .14(2) Uiso ? ?
  H15c -.020(3) .092(3) .108(4) .153(17) Uiso ? ?
  H12a .323(2) .342(2) .551(3) .079(9) Uiso ? ?
  H12b .279(2) .264(2) .430(3) .101(12) Uiso ? ?
  H12c .198(3) .285(3) .532(3) .105(11) Uiso ? ?
  H13a .450(2) .4522(18) .398(3) .069(8) Uiso ? ?
  H13b .428(2) .514(3) .284(3) .108(12) Uiso ? ?
  H13c .400(3) .396(3) .261(4) .114(12) Uiso ? ?
  H14a .308(2) .551(2) .428(3) .088(10) Uiso ? ?
  H14b .347(2) .5109(19) .550(3) .067(7) Uiso ? ?
  H14c .228(3) .469(3) .514(3) .120(14) 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
  Cr .0402(2) .0402(2) .0204(3) .02012(12) .00000 .00000
  N1 .0488(11) .0514(11) .0256(8) .0261(10) -.0063(8) -.0036(8)
  C2 .0586(16) .0641(17) .0302(11) .0331(14) -.0117(11) .0017(11)
  C3 .0646(17) .0630(18) .0280(11) .0292(15) -.0072(11) -.0111(11)
  C4 .0412(13) .0502(14) .0365(12) .0214(12) -.0122(10) -.0072(10)
  C5 .0392(12) .0388(12) .0292(10) .0206(10) -.0004(9) -.0055(9)
  O5 .0417(9) .0378(8) .0299(7) .0166(7) -.0059(6) .0007(6)
  C6 .0405(12) .0427(13) .0333(10) .0202(11) -.0047(9) -.0064(9)
  C7 .0431(14) .0515(15) .0469(14) .0225(12) -.0086(11) -.0135(11)
  C8 .0454(14) .0399(14) .0580(15) .0169(11) .0028(11) -.0055(11)
  C9 .0559(15) .0416(14) .0467(13) .0261(13) .0042(12) .0012(11)
  C10 .0425(12) .0431(13) .0321(10) .0245(11) .0025(9) -.0021(9)
  C11 .0491(14) .0498(13) .0316(10) .0287(11) .0014(9) .0030(10)
  C12 .091(3) .075(2) .067(2) .040(2) -.017(2) .0203(18)
  C13 .0562(18) .122(3) .0434(15) .053(2) -.0053(13) -.0008(18)
  C14 .084(2) .082(2) .0357(13) .051(2) -.0123(14) -.0143(14)
  C15 .061(2) .0441(17) .096(3) .0078(16) -.005(2) -.0049(17)
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
  Cr N1 . . 2.109(2) yes
  Cr O5 . . 1.919(3) yes
  N1 C2 . . 1.490(4) yes
  N1 C3 . . 1.499(4) yes
  N1 C4 . . 1.492(2) yes
  C2 H21 . . .99(2) ?
  C2 H22 . . .97(3) ?
  C2 C3 . 3_565 1.512(4) yes
  C3 H31 . . .96(2) ?
  C3 H32 . . .98(2) ?
  C4 C6 . . 1.504(4) yes
  C4 H41 . . 1.00(2) ?
  C4 H42 . . .96(2) ?
  C5 O5 . . 1.334(2) yes
  C5 C6 . . 1.410(3) yes
  C5 C10 . . 1.415(3) yes
  C6 C7 . . 1.396(3) yes
  C7 C8 . . 1.376(4) yes
  C7 H7 . . .94(2) ?
  C8 C9 . . 1.384(4) yes
  C8 C15 . . 1.521(3) yes
  C9 C10 . . 1.400(3) yes
  C9 H9 . . .91(3) ?
  C10 C11 . . 1.535(3) yes
  C11 C12 . . 1.534(5) yes
  C11 C13 . . 1.530(4) yes
  C11 C14 . . 1.524(5) yes
  C12 H12a . . .95(3) ?
  C12 H12b . . .99(4) ?
  C12 H12c . . 1.06(3) ?
  C13 H13a . . .95(3) ?
  C13 H13b . . 1.00(4) ?
  C13 H13c . . 1.01(4) ?
  C14 H14a . . .96(3) ?
  C14 H14b . . 1.01(3) ?
  C14 H14c . . .94(4) ?
  C15 H15a . . .87(5) ?
  C15 H15b . . .84(4) ?
  C15 H15c . . .97(5) ?
_cod_database_code 2008115