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#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/25/4062503.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_4062503
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om030554l
_journal_year                    2004
_chemical_formula_moiety         'C42 H61 N4 Ti3 Tl1'
_chemical_formula_sum            'C42 H61 N4 Ti3 Tl'
_chemical_formula_weight         970.02
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.030(10)
_cell_angle_beta                 92.12(2)
_cell_angle_gamma                105.450(10)
_cell_formula_units_Z            2
_cell_length_a                   11.225(4)
_cell_length_b                   11.820(3)
_cell_length_c                   17.235(5)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2186.9(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.473
_cod_database_code               4062503
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C11 C 1.0005(6) 0.2190(7) 0.2470(5) 0.049(2) Uani 1 1 d . . .
C12 C 1.0211(6) 0.3417(7) 0.2431(5) 0.052(2) Uani 1 1 d . . .
C13 C 0.9942(6) 0.3571(7) 0.1631(5) 0.049(2) Uani 1 1 d . . .
C14 C 0.9562(6) 0.2416(7) 0.1196(5) 0.050(2) Uani 1 1 d . . .
C15 C 0.9610(6) 0.1594(7) 0.1715(5) 0.050(2) Uani 1 1 d . . .
C16 C 1.0213(8) 0.1613(8) 0.3196(5) 0.068(2) Uani 1 1 d . . .
H16A H 0.961 0.0861 0.3178 0.103 Uiso 1 1 calc R . .
H16B H 1.013 0.2114 0.3655 0.103 Uiso 1 1 calc R . .
H16C H 1.103 0.1502 0.3212 0.103 Uiso 1 1 calc R . .
C17 C 1.0674(7) 0.4403(8) 0.3080(5) 0.074(3) Uani 1 1 d . . .
H17A H 1.0254 0.4198 0.3542 0.112 Uiso 1 1 calc R . .
H17B H 1.0517 0.5112 0.293 0.112 Uiso 1 1 calc R . .
H17C H 1.1549 0.453 0.3185 0.112 Uiso 1 1 calc R . .
C18 C 1.0119(8) 0.4733(8) 0.1310(6) 0.080(3) Uani 1 1 d . . .
H18A H 1.0917 0.4952 0.11 0.12 Uiso 1 1 calc R . .
H18B H 1.0066 0.5329 0.1721 0.12 Uiso 1 1 calc R . .
H18C H 0.9485 0.4661 0.0904 0.12 Uiso 1 1 calc R . .
C19 C 0.9298(8) 0.2166(9) 0.0323(5) 0.079(3) Uani 1 1 d . . .
H19A H 1.0054 0.2176 0.0077 0.118 Uiso 1 1 calc R . .
H19B H 0.8955 0.276 0.0141 0.118 Uiso 1 1 calc R . .
H19C H 0.8717 0.1403 0.0195 0.118 Uiso 1 1 calc R . .
C20 C 0.9286(9) 0.0263(7) 0.1496(6) 0.084(3) Uani 1 1 d . . .
H20A H 0.9037 0.0075 0.0949 0.125 Uiso 1 1 calc R . .
H20B H 0.8618 -0.0114 0.1794 0.125 Uiso 1 1 calc R . .
H20C H 0.9997 -0.0013 0.1608 0.125 Uiso 1 1 calc R . .
C21 C 0.7031(6) 0.3381(6) 0.4593(4) 0.0418(18) Uani 1 1 d . . .
C22 C 0.5791(7) 0.2684(6) 0.4512(4) 0.0443(19) Uani 1 1 d . . .
C23 C 0.5033(6) 0.3349(6) 0.4212(4) 0.0438(18) Uani 1 1 d . . .
C24 C 0.5821(7) 0.4464(6) 0.4100(4) 0.0447(18) Uani 1 1 d . . .
C25 C 0.7058(7) 0.4487(6) 0.4335(4) 0.0463(19) Uani 1 1 d . . .
C26 C 0.8136(8) 0.3056(9) 0.4953(5) 0.073(3) Uani 1 1 d . . .
H26A H 0.819 0.3254 0.551 0.109 Uiso 1 1 calc R . .
H26B H 0.8882 0.3486 0.4744 0.109 Uiso 1 1 calc R . .
H26C H 0.8034 0.2223 0.4831 0.109 Uiso 1 1 calc R . .
C27 C 0.5344(9) 0.1452(7) 0.4742(5) 0.076(3) Uani 1 1 d . . .
H27A H 0.5993 0.1064 0.4691 0.114 Uiso 1 1 calc R . .
H27B H 0.4634 0.1013 0.4406 0.114 Uiso 1 1 calc R . .
H27C H 0.5122 0.1496 0.5274 0.114 Uiso 1 1 calc R . .
C28 C 0.3636(7) 0.2949(8) 0.4096(5) 0.071(3) Uani 1 1 d . . .
H28A H 0.3383 0.2166 0.3819 0.107 Uiso 1 1 calc R . .
H28B H 0.3352 0.3481 0.3798 0.107 Uiso 1 1 calc R . .
H28C H 0.3286 0.2946 0.4596 0.107 Uiso 1 1 calc R . .
C29 C 0.5406(10) 0.5460(8) 0.3805(5) 0.079(3) Uani 1 1 d . . .
H29A H 0.4856 0.5164 0.3346 0.118 Uiso 1 1 calc R . .
H29B H 0.6115 0.6055 0.3679 0.118 Uiso 1 1 calc R . .
H29C H 0.4983 0.5798 0.4203 0.118 Uiso 1 1 calc R . .
C30 C 0.8188(8) 0.5512(7) 0.4334(5) 0.077(3) Uani 1 1 d . . .
H30A H 0.8894 0.5221 0.4228 0.115 Uiso 1 1 calc R . .
H30B H 0.8329 0.598 0.4836 0.115 Uiso 1 1 calc R . .
H30C H 0.8063 0.5989 0.3937 0.115 Uiso 1 1 calc R . .
C31 C 0.5200(7) 0.4445(7) 0.1060(5) 0.051(2) Uani 1 1 d . . .
C32 C 0.4096(7) 0.3679(8) 0.1249(5) 0.056(2) Uani 1 1 d . . .
C33 C 0.3919(7) 0.2615(8) 0.0784(5) 0.060(2) Uani 1 1 d . . .
C34 C 0.4898(8) 0.2683(7) 0.0300(4) 0.056(2) Uani 1 1 d . . .
C35 C 0.5715(7) 0.3836(8) 0.0471(4) 0.052(2) Uani 1 1 d . . .
C36 C 0.5731(11) 0.5727(7) 0.1406(6) 0.096(4) Uani 1 1 d . . .
H36A H 0.6088 0.5758 0.1925 0.144 Uiso 1 1 calc R . .
H36B H 0.5081 0.6116 0.1426 0.144 Uiso 1 1 calc R . .
H36C H 0.6357 0.6117 0.1086 0.144 Uiso 1 1 calc R . .
C37 C 0.3216(9) 0.3993(11) 0.1812(6) 0.101(4) Uani 1 1 d . . .
H37A H 0.2558 0.4185 0.1529 0.151 Uiso 1 1 calc R . .
H37B H 0.365 0.4661 0.2175 0.151 Uiso 1 1 calc R . .
H37C H 0.2877 0.3332 0.2092 0.151 Uiso 1 1 calc R . .
C38 C 0.2794(10) 0.1540(11) 0.0786(7) 0.121(5) Uani 1 1 d . . .
H38A H 0.248 0.1537 0.1296 0.182 Uiso 1 1 calc R . .
H38B H 0.3039 0.0828 0.0654 0.182 Uiso 1 1 calc R . .
H38C H 0.2161 0.1581 0.0409 0.182 Uiso 1 1 calc R . .
C39 C 0.5038(13) 0.1731(10) -0.0313(6) 0.119(5) Uani 1 1 d . . .
H39A H 0.4782 0.0978 -0.0118 0.178 Uiso 1 1 calc R . .
H39B H 0.5889 0.1885 -0.0435 0.178 Uiso 1 1 calc R . .
H39C H 0.4532 0.1723 -0.0776 0.178 Uiso 1 1 calc R . .
C40 C 0.6876(9) 0.4342(11) 0.0077(6) 0.101(4) Uani 1 1 d . . .
H40A H 0.6674 0.4688 -0.0373 0.151 Uiso 1 1 calc R . .
H40B H 0.7254 0.3725 -0.0084 0.151 Uiso 1 1 calc R . .
H40C H 0.7441 0.4938 0.0435 0.151 Uiso 1 1 calc R . .
C41 C 0.2549(9) -0.0565(9) 0.2562(9) 0.091(4) Uani 1 1 d . . .
H41 H 0.2302 0.0126 0.2559 0.109 Uiso 1 1 calc R . .
C42 C 0.2968(10) -0.0961(12) 0.3209(6) 0.092(4) Uani 1 1 d . . .
H42 H 0.3054 -0.0593 0.372 0.111 Uiso 1 1 calc R . .
C43 C 0.3239(10) -0.2001(11) 0.2966(8) 0.096(3) Uani 1 1 d . . .
H43 H 0.3549 -0.2455 0.3288 0.115 Uiso 1 1 calc R . .
C44 C 0.2987(10) -0.2259(9) 0.2195(8) 0.086(3) Uani 1 1 d . . .
H44 H 0.3086 -0.2925 0.1896 0.103 Uiso 1 1 calc R . .
C45 C 0.2550(9) -0.1367(12) 0.1909(6) 0.088(3) Uani 1 1 d . . .
H45 H 0.2313 -0.132 0.1393 0.105 Uiso 1 1 calc R . .
C51 C -0.1221(12) -0.2026(10) 0.2978(11) 0.110(5) Uani 1 1 d . . .
C52 C -0.0423(14) -0.1782(12) 0.3629(15) 0.148(9) Uani 1 1 d . . .
H52 H 0.0328 -0.1972 0.3611 0.178 Uiso 1 1 calc R . .
C53 C -0.0737(19) -0.1256(13) 0.4306(14) 0.162(9) Uani 1 1 d . . .
H53 H -0.0185 -0.1093 0.4746 0.194 Uiso 1 1 calc R . .
C54 C -0.1846(18) -0.0955(12) 0.4364(10) 0.128(5) Uani 1 1 d . . .
H54 H -0.2055 -0.0613 0.4832 0.154 Uiso 1 1 calc R . .
C55 C -0.2619(12) -0.1186(11) 0.3700(10) 0.106(4) Uani 1 1 d . . .
H55 H -0.3357 -0.0969 0.3708 0.127 Uiso 1 1 calc R . .
C56 C -0.2325(10) -0.1722(9) 0.3036(8) 0.092(3) Uani 1 1 d . . .
H56 H -0.2884 -0.1896 0.2599 0.111 Uiso 1 1 calc R . .
C57 C -0.0918(13) -0.2632(11) 0.2273(10) 0.157(7) Uani 1 1 d . . .
H57A H -0.0035 -0.2444 0.2252 0.235 Uiso 1 1 calc R . .
H57B H -0.1271 -0.2385 0.1826 0.235 Uiso 1 1 calc R . .
H57C H -0.1248 -0.3469 0.2271 0.235 Uiso 1 1 calc R . .
N1 N 0.7158(5) 0.3734(4) 0.2339(3) 0.0361(13) Uani 1 1 d . . .
N2 N 0.6739(5) 0.1832(5) 0.1320(3) 0.0417(14) Uani 1 1 d . . .
H2 H 0.6625 0.1239 0.0964 0.05 Uiso 1 1 calc R . .
N3 N 0.7427(5) 0.1972(5) 0.3072(3) 0.0382(14) Uani 1 1 d . . .
H3 H 0.7552 0.1425 0.333 0.046 Uiso 1 1 calc R . .
N4 N 0.4957(5) 0.2358(5) 0.2521(3) 0.0358(13) Uani 1 1 d . . .
H4 H 0.4218 0.1946 0.2586 0.043 Uiso 1 1 calc R . .
Ti1 Ti 0.80570(10) 0.25656(11) 0.21230(7) 0.0370(3) Uani 1 1 d . . .
Ti2 Ti 0.64130(10) 0.30562(10) 0.32300(7) 0.0333(3) Uani 1 1 d . . .
Ti3 Ti 0.57786(11) 0.29287(11) 0.16172(7) 0.0370(3) Uani 1 1 d . . .
Tl1 Tl 0.50995(3) -0.00412(3) 0.23269(2) 0.06186(14) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C11 C15 1.409(11) . ?
C11 C12 1.416(11) . ?
C11 C16 1.526(11) . ?
C11 Ti1 2.411(7) . ?
C12 C13 1.442(11) . ?
C12 C17 1.496(11) . ?
C12 Ti1 2.375(7) . ?
C13 C14 1.435(10) . ?
C13 C18 1.501(11) . ?
C13 Ti1 2.369(7) . ?
C14 C15 1.398(11) . ?
C14 C19 1.504(11) . ?
C14 Ti1 2.396(7) . ?
C15 C20 1.520(11) . ?
C15 Ti1 2.417(7) . ?
C21 C22 1.409(10) . ?
C21 C25 1.417(10) . ?
C21 C26 1.523(11) . ?
C21 Ti2 2.386(7) . ?
C22 C23 1.421(10) . ?
C22 C27 1.508(10) . ?
C22 Ti2 2.391(7) . ?
C23 C24 1.414(10) . ?
C23 C28 1.512(10) . ?
C23 Ti2 2.395(7) . ?
C24 C25 1.425(10) . ?
C24 C29 1.504(11) . ?
C24 Ti2 2.365(7) . ?
C25 C30 1.503(10) . ?
C25 Ti2 2.363(7) . ?
C31 C32 1.398(11) . ?
C31 C35 1.412(11) . ?
C31 C36 1.520(11) . ?
C31 Ti3 2.343(7) . ?
C32 C33 1.380(11) . ?
C32 C37 1.498(11) . ?
C32 Ti3 2.383(7) . ?
C33 C34 1.395(12) . ?
C33 C38 1.535(12) . ?
C33 Ti3 2.411(8) . ?
C34 C35 1.419(11) . ?
C34 C39 1.504(12) . ?
C34 Ti3 2.400(7) . ?
C35 C40 1.501(11) . ?
C35 Ti3 2.351(7) . ?
C41 C42 1.369(15) . ?
C41 C45 1.395(14) . ?
C41 Tl1 2.818(9) . ?
C42 C43 1.370(15) . ?
C42 Tl1 2.907(9) . ?
C43 C44 1.334(14) . ?
C44 C45 1.401(15) . ?
C45 Tl1 2.896(9) . ?
C51 C52 1.37(2) . ?
C51 C56 1.382(15) . ?
C51 C57 1.443(18) . ?
C52 C53 1.37(3) . ?
C53 C54 1.39(2) . ?
C54 C55 1.369(18) . ?
C55 C56 1.345(16) . ?
N1 Ti3 1.917(5) . ?
N1 Ti2 1.922(5) . ?
N1 Ti1 1.930(5) . ?
N2 Ti3 1.937(5) . ?
N2 Ti1 1.941(6) . ?
N3 Ti1 1.932(6) . ?
N3 Ti2 1.934(5) . ?
N4 Ti3 1.931(5) . ?
N4 Ti2 1.941(5) . ?
Ti1 Ti2 2.8248(18) . ?
Ti1 Ti3 2.8255(19) . ?
Ti2 Ti3 2.8221(19) . ?
