#------------------------------------------------------------------------------
#$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2012728.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_2012728
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2002
_journal_volume  58
_journal_page_first  m310
_journal_page_last  m312
_publ_section_title
;
Multiple bridging modes in a novel trinuclear titanium 1,3-dioxypropane
compound, Ti~3~(methyldiethoxoamine)~2~(1,3-propanediolate)~4~
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
loop_
_publ_author_name
  'Kemmitt, Tim'
  'Gainsford, Graeme J.'
  'Robson-Marsden, Hana'
_chemical_formula_moiety  'C22 H46 N2 O12 Ti3'
_chemical_formula_sum  'C22 H46 N2 O12 Ti3'
_chemical_formula_iupac  '[Ti3 (C3 H6 O2)4 (C5 H11 N O2)2]'
_chemical_formula_weight  674.31
_symmetry_cell_setting  monoclinic
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x+1/2, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x-1/2, -y-1/2, z-1/2'
_cell_length_a  11.732(4)
_cell_length_b  18.415(6)
_cell_length_c  13.703(5)
_cell_angle_alpha  90
_cell_angle_beta  92.842(5)
_cell_angle_gamma  90
_cell_volume  2956.9(17)
_cell_formula_units_Z  4
_cell_measurement_temperature  168(2)
_exptl_crystal_density_diffrn  1.515
_diffrn_ambient_temperature  168(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
  Ti1 0.68892(4) 0.15471(3) 0.12697(4) 0.03007(14) Uani d . 1 E . Ti
  Ti2 0.85655(4) 0.24374(3) -0.02048(3) 0.02823(14) Uani d . 1 . . Ti
  Ti3 0.69451(4) 0.38075(3) -0.10298(4) 0.03387(15) Uani d . 1 F . Ti
  O1 0.72785(16) 0.16827(11) -0.01469(13) 0.0321(4) Uani d . 1 . . O
  O2 0.83563(16) 0.21754(11) 0.11819(13) 0.0318(4) Uani d . 1 . . O
  O3 0.57419(17) 0.22159(12) 0.12807(15) 0.0396(5) Uani d . 1 . . O
  O4 0.71955(18) 0.14691(12) 0.26017(14) 0.0387(5) Uani d . 1 E . O
  O5 0.59248(16) 0.07627(11) 0.09340(16) 0.0396(5) Uani d . 1 E . O
  O6 0.79220(16) 0.34434(10) 0.01297(14) 0.0318(4) Uani d . 1 . . O
  O7 0.77309(17) 0.28353(11) -0.13880(14) 0.0354(4) Uani d . 1 . . O
  O8 0.55886(17) 0.35265(12) -0.05704(16) 0.0429(5) Uani d . 1 . . O
  O9 0.92808(17) 0.17363(12) -0.09350(15) 0.0393(5) Uani d . 1 . . O
  O10 0.99678(16) 0.28678(12) 0.00438(16) 0.0397(5) Uani d . 1 . . O
  O11 0.64694(18) 0.39184(13) -0.23317(16) 0.0446(5) Uani d . 1 F . O
  O12 0.69245(19) 0.47452(12) -0.05015(18) 0.0482(6) Uani d . 1 F . O
  N1 0.8113(2) 0.05173(14) 0.14030(19) 0.0372(6) Uani d . 1 . . N
  N2 0.8527(2) 0.43968(14) -0.17457(18) 0.0367(6) Uani d . 1 . . N
  C1 0.6848(3) 0.13074(17) -0.1002(2) 0.0364(7) Uani d . 1 . . C
  H1A 0.6220 0.0980 -0.0827 0.044 Uiso calc R 1 . . H
  H1B 0.7461 0.1006 -0.1263 0.044 Uiso calc R 1 . . H
  C2 0.6409(3) 0.18408(19) -0.1784(2) 0.0451(8) Uani d . 1 . . C
  H2A 0.6079 0.1562 -0.2347 0.054 Uiso calc R 1 . . H
  H2B 0.5787 0.2132 -0.1518 0.054 Uiso calc R 1 . . H
  C3 0.7308(3) 0.23553(18) -0.2148(2) 0.0432(8) Uani d . 1 . . C
  H3A 0.7950 0.2070 -0.2392 0.052 Uiso calc R 1 . . H
  H3B 0.6974 0.2645 -0.2699 0.052 Uiso calc R 1 . . H
  C4 0.8783(3) 0.26598(17) 0.1939(2) 0.0394(7) Uani d . 1 . . C
  H4A 0.9605 0.2750 0.1859 0.047 Uiso calc R 1 . . H
  H4B 0.8701 0.2428 0.2584 0.047 Uiso calc R 1 . . H
  C5 0.8149(3) 0.33775(18) 0.1910(2) 0.0435(7) Uani d . 1 . . C
  H5A 0.8410 0.3669 0.2485 0.052 Uiso calc R 1 . . H
  H5B 0.7324 0.3280 0.1965 0.052 Uiso calc R 1 . . H
  C6 0.8306(3) 0.38226(17) 0.0993(2) 0.0408(7) Uani d . 1 . . C
  H6A 0.7876 0.4283 0.1037 0.049 Uiso calc R 1 . . H
  H6B 0.9124 0.3945 0.0950 0.049 Uiso calc R 1 . . H
  C7 0.4791(3) 0.22988(18) 0.0605(3) 0.0442(8) Uani d . 1 . . C
  H7A 0.4189 0.1948 0.0767 0.053 Uiso calc R 1 . . H
  H7B 0.5030 0.2186 -0.0061 0.053 Uiso calc R 1 . . H
  C8 0.4304(3) 0.30665(19) 0.0620(3) 0.0491(9) Uani d . 1 . . C
  H8A 0.3637 0.3093 0.0149 0.059 Uiso calc R 1 . . H
  H8B 0.4030 0.3166 0.1279 0.059 Uiso calc R 1 . . H
  C9 0.5148(3) 0.36515(19) 0.0369(3) 0.0470(8) Uani d . 1 . . C
  H9A 0.4766 0.4131 0.0372 0.056 Uiso calc R 1 . . H
  H9B 0.5785 0.3659 0.0870 0.056 Uiso calc R 1 . . H
  C10 0.8057(3) 0.1013(2) 0.3028(2) 0.0506(8) Uani d . 1 . . C
  H10A 0.7883 0.0898 0.3711 0.061 Uiso calc R 1 A 1 H
  H10B 0.8804 0.1264 0.3036 0.061 Uiso calc R 1 A 1 H
  C13 0.6243(3) 0.00294(18) 0.0881(3) 0.0528(9) Uani d . 1 . . C
  H13A 0.5827 -0.0202 0.0317 0.063 Uiso calc R 1 B 1 H
  H13B 0.6027 -0.0225 0.1482 0.063 Uiso calc R 1 B 1 H
  C15 1.0357(3) 0.1810(2) -0.1380(2) 0.0482(8) Uani d . 1 . . C
  H15A 1.0308 0.2204 -0.1871 0.058 Uiso calc R 1 . . H
  H15B 1.0540 0.1353 -0.1719 0.058 Uiso calc R 1 . . H
  C16 1.1291(3) 0.1980(2) -0.0616(3) 0.0532(9) Uani d . 1 . . C
  H16A 1.1304 0.1600 -0.0105 0.064 Uiso calc R 1 . . H
  H16B 1.2037 0.1972 -0.0923 0.064 Uiso calc R 1 . . H
  C17 1.1128(3) 0.2710(2) -0.0148(3) 0.0502(8) Uani d . 1 . . C
  H17A 1.1592 0.2730 0.0474 0.060 Uiso calc R 1 . . H
  H17B 1.1415 0.3091 -0.0583 0.060 Uiso calc R 1 . . H
  C18 0.7163(3) 0.4146(3) -0.3084(3) 0.0645(11) Uani d . 1 . . C
  H18A 0.6891 0.4624 -0.3328 0.077 Uiso calc R 1 C 1 H
  H18B 0.7082 0.3796 -0.3632 0.077 Uiso calc R 1 C 1 H
  C21 0.7747(4) 0.5290(2) -0.0646(3) 0.0693(12) Uani d . 1 . . C
  H21A 0.8337 0.5271 -0.0104 0.083 Uiso calc R 1 D 1 H
  H21B 0.7375 0.5772 -0.0629 0.083 Uiso calc R 1 D 1 H
  C11A 0.8113(4) 0.0309(3) 0.2431(3) 0.0454(12) Uani d P 0.772(7) E 1 C
  H11A 0.8816 0.0035 0.2620 0.055 Uiso calc PR 0.772(7) E 1 H
  H11B 0.7445 -0.0003 0.2549 0.055 Uiso calc PR 0.772(7) E 1 H
  C12A 0.7485(4) -0.0046(2) 0.0774(4) 0.0457(13) Uani d P 0.772(7) E 1 C
  H12A 0.7663 0.0023 0.0081 0.055 Uiso calc PR 0.772(7) E 1 H
  H12B 0.7736 -0.0539 0.0977 0.055 Uiso calc PR 0.772(7) E 1 H
  C14A 0.9289(4) 0.0592(3) 0.1064(4) 0.0429(11) Uani d P 0.772(7) E 1 C
  H14A 0.9256 0.0733 0.0373 0.051 Uiso calc PR 0.772(7) E 1 H
  H14B 0.9689 0.0126 0.1141 0.051 Uiso calc PR 0.772(7) E 1 H
  H14C 0.9700 0.0964 0.1452 0.051 Uiso calc PR 0.772(7) E 1 H
  C19A 0.8385(7) 0.4205(6) -0.2770(5) 0.046(2) Uani d P 0.520(13) F 1 C
  H19A 0.8768 0.3736 -0.2882 0.055 Uiso calc PR 0.520(13) F 1 H
  H19B 0.8751 0.4579 -0.3168 0.055 Uiso calc PR 0.520(13) F 1 H
  C20A 0.8294(7) 0.5206(4) -0.1572(6) 0.0423(19) Uani d P 0.520(13) F 1 C
  H20A 0.9020 0.5481 -0.1555 0.051 Uiso calc PR 0.520(13) F 1 H
  H20B 0.7790 0.5401 -0.2111 0.051 Uiso calc PR 0.520(13) F 1 H
  C22A 0.9715(6) 0.4240(5) -0.1373(7) 0.045(2) Uani d P 0.520(13) F 1 C
  H22A 0.9797 0.4366 -0.0678 0.054 Uiso calc PR 0.520(13) F 1 H
  H22B 1.0252 0.4528 -0.1738 0.054 Uiso calc PR 0.520(13) F 1 H
  H22C 0.9878 0.3722 -0.1457 0.054 Uiso calc PR 0.520(13) F 1 H
  C11B 0.8755(12) 0.0719(8) 0.2425(9) 0.038(4) Uani d P 0.228(7) E 2 C
  H11C 0.9093 0.0274 0.2724 0.045 Uiso calc PR 0.228(7) E 2 H
  H11D 0.9384 0.1063 0.2310 0.045 Uiso calc PR 0.228(7) E 2 H
  C12B 0.7363(12) -0.0077(7) 0.1539(13) 0.042(4) Uani d P 0.228(7) E 2 C
  H12C 0.7174 -0.0107 0.2234 0.050 Uiso calc PR 0.228(7) E 2 H
  H12D 0.7740 -0.0536 0.1362 0.050 Uiso calc PR 0.228(7) E 2 H
  C14B 0.8993(13) 0.0412(9) 0.0715(12) 0.035(4) Uiso d P 0.228(7) E 2 C
  H14D 0.9226 0.0884 0.0461 0.042 Uiso calc PR 0.228(7) E 2 H
  H14E 0.8698 0.0107 0.0173 0.042 Uiso calc PR 0.228(7) E 2 H
  H14F 0.9653 0.0174 0.1044 0.042 Uiso calc PR 0.228(7) E 2 H
  C19B 0.8064(8) 0.4603(7) -0.2722(6) 0.049(2) Uani d P 0.480(13) F 2 C
  H19C 0.7780 0.5109 -0.2698 0.059 Uiso calc PR 0.480(13) F 2 H
  H19D 0.8687 0.4590 -0.3183 0.059 Uiso calc PR 0.480(13) F 2 H
  C20B 0.8691(8) 0.5008(5) -0.1113(9) 0.052(3) Uani d P 0.480(13) F 2 C
  H20C 0.9275 0.4873 -0.0599 0.062 Uiso calc PR 0.480(13) F 2 H
  H20D 0.9016 0.5405 -0.1498 0.062 Uiso calc PR 0.480(13) F 2 H
  C22B 0.9591(7) 0.3966(6) -0.1842(9) 0.050(3) Uani d P 0.480(13) F 2 C
  H22D 0.9437 0.3559 -0.2289 0.060 Uiso calc PR 0.480(13) F 2 H
  H22E 0.9852 0.3780 -0.1199 0.060 Uiso calc PR 0.480(13) F 2 H
  H22F 1.0183 0.4277 -0.2100 0.060 Uiso calc PR 0.480(13) F 2 H
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
  Ti1 0.0283(2) 0.0338(3) 0.0285(3) -0.0006(2) 0.0047(2) 0.0016(2)
  Ti2 0.0269(2) 0.0332(3) 0.0250(3) 0.00121(19) 0.00486(19) 0.00105(19)
  Ti3 0.0302(3) 0.0377(3) 0.0344(3) 0.0042(2) 0.0093(2) 0.0077(2)
  O1 0.0333(10) 0.0383(11) 0.0247(10) -0.0048(8) 0.0005(8) -0.0039(8)
  O2 0.0355(10) 0.0361(11) 0.0236(9) -0.0050(8) -0.0005(8) -0.0013(8)
  O3 0.0347(10) 0.0451(12) 0.0394(12) 0.0048(9) 0.0070(9) 0.0052(9)
  O4 0.0424(11) 0.0459(12) 0.0283(11) 0.0006(9) 0.0070(9) 0.0055(9)
  O5 0.0323(10) 0.0384(12) 0.0479(13) -0.0044(9) 0.0013(9) 0.0058(10)
  O6 0.0340(10) 0.0324(10) 0.0293(10) -0.0013(8) 0.0052(8) -0.0028(8)
  O7 0.0397(11) 0.0411(11) 0.0257(10) 0.0049(9) 0.0038(8) 0.0005(9)
  O8 0.0318(10) 0.0553(14) 0.0425(12) 0.0061(9) 0.0102(9) 0.0132(10)
  O9 0.0364(11) 0.0457(12) 0.0366(12) 0.0062(9) 0.0101(9) -0.0004(9)
  O10 0.0283(10) 0.0469(12) 0.0443(12) -0.0008(9) 0.0070(9) 0.0028(10)
  O11 0.0358(11) 0.0564(14) 0.0418(12) 0.0002(10) 0.0030(9) 0.0178(10)
  O12 0.0516(13) 0.0386(12) 0.0562(15) 0.0106(10) 0.0218(11) 0.0071(10)
  N1 0.0344(12) 0.0395(14) 0.0381(14) 0.0008(10) 0.0050(10) 0.0056(11)
  N2 0.0329(12) 0.0408(14) 0.0369(14) 0.0018(10) 0.0072(10) 0.0069(11)
  C1 0.0389(15) 0.0401(16) 0.0294(15) -0.0040(12) -0.0063(12) -0.0083(12)
  C2 0.0526(19) 0.0507(19) 0.0307(16) 0.0033(15) -0.0101(14) -0.0083(14)
  C3 0.0573(19) 0.0514(19) 0.0206(14) 0.0085(15) -0.0011(13) -0.0017(13)
  C4 0.0476(17) 0.0444(18) 0.0255(14) -0.0137(14) -0.0063(13) -0.0022(12)
  C5 0.0553(19) 0.0434(18) 0.0317(16) -0.0065(15) 0.0015(14) -0.0104(13)
  C6 0.0505(18) 0.0353(16) 0.0365(17) -0.0042(13) 0.0003(14) -0.0078(13)
  C7 0.0330(15) 0.0511(19) 0.0489(19) -0.0022(14) 0.0053(14) 0.0126(15)
  C8 0.0337(15) 0.056(2) 0.060(2) 0.0092(14) 0.0192(15) 0.0209(17)
  C9 0.0414(17) 0.0492(19) 0.052(2) 0.0094(14) 0.0189(15) 0.0087(15)
  C10 0.060(2) 0.055(2) 0.0358(18) -0.0010(17) -0.0065(16) 0.0107(15)
  C13 0.054(2) 0.0376(18) 0.065(2) -0.0066(15) -0.0112(17) 0.0022(16)
  C15 0.0446(17) 0.056(2) 0.0452(19) 0.0136(16) 0.0181(15) 0.0049(16)
  C16 0.0341(16) 0.069(2) 0.057(2) 0.0115(16) 0.0123(15) 0.0108(18)
  C17 0.0285(15) 0.063(2) 0.059(2) 0.0009(14) 0.0041(14) 0.0092(17)
  C18 0.058(2) 0.099(3) 0.0369(19) -0.019(2) 0.0029(17) 0.023(2)
  C21 0.086(3) 0.0328(19) 0.093(3) -0.0038(19) 0.045(3) 0.0006(19)
  C11A 0.052(3) 0.045(3) 0.039(2) 0.003(2) 0.0006(19) 0.0118(19)
  C12A 0.051(3) 0.034(2) 0.051(3) 0.0046(18) -0.001(2) -0.001(2)
  C14A 0.036(2) 0.044(3) 0.050(3) 0.0075(19) 0.006(2) 0.002(2)
  C19A 0.051(4) 0.053(5) 0.034(4) 0.000(4) 0.015(3) 0.008(3)
  C20A 0.043(4) 0.039(4) 0.045(4) -0.006(3) 0.000(3) 0.015(3)
  C22A 0.032(3) 0.052(5) 0.051(5) -0.006(3) 0.007(3) 0.006(4)
  C11B 0.038(7) 0.048(9) 0.026(7) 0.009(7) -0.008(5) 0.012(6)
  C12B 0.053(8) 0.021(6) 0.053(11) 0.002(6) 0.016(7) 0.001(6)
  C19B 0.051(5) 0.057(6) 0.039(4) -0.005(4) 0.009(3) 0.017(4)
  C20B 0.049(5) 0.047(5) 0.059(6) -0.017(4) 0.010(4) -0.002(4)
  C22B 0.033(4) 0.054(6) 0.066(7) 0.011(4) 0.021(4) 0.024(5)
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
  Ti1 O3 . 1.825(2) Y
  Ti1 O4 . 1.848(2) Y
  Ti1 O5 . 1.878(2) Y
  Ti1 O1 . 2.031(2) Y
  Ti1 O2 . 2.082(2) Y
  Ti1 N1 . 2.380(3) Y
  Ti2 O10 . 1.843(2) Y
  Ti2 O9 . 1.859(2) Y
  Ti2 O2 . 1.988(2) Y
  Ti2 O7 . 1.992(2) Y
  Ti2 O1 . 2.057(2) Y
  Ti2 O6 . 2.061(2) Y
  Ti3 O8 . 1.816(2) Y
  Ti3 O11 . 1.854(2) Y
  Ti3 O12 . 1.873(2) Y
  Ti3 O6 . 2.027(2) Y
  Ti3 O7 . 2.084(2) Y
  Ti3 N2 . 2.401(2) Y
  O1 C1 . 1.431(3) N
  O2 C4 . 1.439(3) N
  O3 C7 . 1.422(4) N
  O4 C10 . 1.418(4) N
  O5 C13 . 1.404(4) N
  O6 C6 . 1.427(3) N
  O7 C3 . 1.435(4) N
  O8 C9 . 1.429(4) N
  O9 C15 . 1.436(4) N
  O10 C17 . 1.429(4) N
  O11 C18 . 1.408(4) N
  O12 C21 . 1.413(4) N
  N1 C12B . 1.422(13) N
  N1 C14B . 1.446(15) N
  N1 C11A . 1.460(5) N
  N1 C14A . 1.485(5) N
  N1 C12A . 1.516(5) N
  N1 C11B . 1.601(13) N
  N2 C20B . 1.428(8) N
  N2 C19A . 1.448(8) N
  N2 C19B . 1.468(8) N
  N2 C22A . 1.489(8) N
  N2 C22B . 1.490(8) N
  N2 C20A . 1.536(8) N
  C1 C2 . 1.524(4) N
  C1 H1A . 0.9900 N
  C1 H1B . 0.9900 N
  C2 C3 . 1.520(5) N
  C2 H2A . 0.9900 N
  C2 H2B . 0.9900 N
  C3 H3A . 0.9900 N
  C3 H3B . 0.9900 N
  C4 C5 . 1.516(5) N
  C4 H4A . 0.9900 N
  C4 H4B . 0.9900 N
  C5 C6 . 1.519(4) N
  C5 H5A . 0.9900 N
  C5 H5B . 0.9900 N
  C6 H6A . 0.9900 N
  C6 H6B . 0.9900 N
  C7 C8 . 1.525(5) N
  C7 H7A . 0.9900 N
  C7 H7B . 0.9900 N
  C8 C9 . 1.514(5) N
  C8 H8A . 0.9900 N
  C8 H8B . 0.9900 N
  C9 H9A . 0.9900 N
  C9 H9B . 0.9900 N
  C10 C11B . 1.309(14) N
  C10 C11A . 1.536(6) N
  C10 H10A . 0.9900 N
  C10 H10B . 0.9900 N
  C13 C12A . 1.479(6) N
  C13 C12B . 1.568(16) N
  C13 H13A . 0.9900 N
  C13 H13B . 0.9900 N
  C15 C16 . 1.510(5) N
  C15 H15A . 0.9900 N
  C15 H15B . 0.9900 N
  C16 C17 . 1.506(5) N
  C16 H16A . 0.9900 N
  C16 H16B . 0.9900 N
  C17 H17A . 0.9900 N
  C17 H17B . 0.9900 N
  C18 C19B . 1.421(9) N
  C18 C19A . 1.480(9) N
  C18 H18A . 0.9900 N
  C18 H18B . 0.9900 N
  C21 C20B . 1.405(9) N
  C21 C20A . 1.458(8) N
  C21 H21A . 0.9900 N
  C21 H21B . 0.9900 N
  C11A H11A . 0.9900 N
  C11A H11B . 0.9900 N
  C12A H12A . 0.9900 N
  C12A H12B . 0.9900 N
  C14A H14A . 0.9800 N
  C14A H14B . 0.9800 N
  C14A H14C . 0.9800 N
  C19A H19A . 0.9900 N
  C19A H19B . 0.9900 N
  C20A H20A . 0.9900 N
  C20A H20B . 0.9900 N
  C22A H22A . 0.9800 N
  C22A H22B . 0.9800 N
  C22A H22C . 0.9800 N
  C11B H11C . 0.9900 N
  C11B H11D . 0.9900 N
  C12B H12C . 0.9900 N
  C12B H12D . 0.9900 N
  C14B H14D . 0.9800 N
  C14B H14E . 0.9800 N
  C14B H14F . 0.9800 N
  C19B H19C . 0.9900 N
  C19B H19D . 0.9900 N
  C20B H20C . 0.9900 N
  C20B H20D . 0.9900 N
  C22B H22D . 0.9800 N
  C22B H22E . 0.9800 N
  C22B H22F . 0.9800 N