#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/14/4061403.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_4061403
loop_
_publ_author_name
'Smolensky, Elena'
'Kapon, Moshe'
'Woollins, J. Derek'
'Eisen, Moris S.'
_publ_section_title
;
 Formation of Elastomeric Polypropylene Promoted by a Dynamic Octahedral
 Titanium Complex
;
_journal_coden_ASTM              ORGND7
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3255
_journal_page_last               3265
_journal_paper_doi               10.1021/om050015b
_journal_year                    2005
_chemical_formula_moiety         'C72 H66 N10 P4 Ti2'
_chemical_formula_sum            'C72 H66 N10 P4 Ti2'
_chemical_formula_weight         1291.03
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                62.8430(15)
_cell_angle_beta                 80.1160(17)
_cell_angle_gamma                89.9030(16)
_cell_formula_units_Z            1
_cell_length_a                   9.4860(3)
_cell_length_b                   13.7580(5)
_cell_length_c                   14.1520(6)
_cell_measurement_temperature    230.0(1)
_cell_volume                     1612.75(10)
_diffrn_ambient_temperature      230.0(1)
_exptl_crystal_density_diffrn    1.329
_cod_database_code               4061403
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
Ti1 Ti 0.98995(6) 0.06375(4) 0.38978(4) 0.03183(16) Uani 1 1 d . . .
P1 P 0.72868(9) 0.22660(6) 0.25851(7) 0.0402(2) Uani 1 1 d . . .
P2 P 0.80825(9) -0.15609(6) 0.39725(6) 0.0405(2) Uani 1 1 d . . .
N1 N 0.8915(3) 0.20602(17) 0.29419(18) 0.0351(6) Uani 1 1 d . . .
N2 N 1.1070(3) 0.22697(18) 0.32674(18) 0.0379(6) Uani 1 1 d . . .
N3 N 0.9217(3) -0.03919(17) 0.33415(18) 0.0337(6) Uani 1 1 d . . .
N4 N 1.1134(3) 0.07654(17) 0.23071(18) 0.0330(6) Uani 1 1 d . . .
N5 N 1.1297(3) -0.01961(19) 0.47719(18) 0.0369(6) Uani 1 1 d . . .
C1 C 0.7568(4) 0.2493(2) 0.1185(2) 0.0397(8) Uani 1 1 d . . .
C2 C 0.8884(4) 0.2458(2) 0.0599(3) 0.0447(8) Uani 1 1 d . . .
H2 H 0.9716 0.2397 0.0893 0.052(9) Uiso 1 1 calc R . .
C3 C 0.8988(4) 0.2513(2) -0.0418(3) 0.0526(9) Uani 1 1 d . . .
H3 H 0.9889 0.2494 -0.0806 0.058(11) Uiso 1 1 calc R . .
C4 C 0.7787(4) 0.2593(2) -0.0856(3) 0.0548(10) Uani 1 1 d . . .
H4 H 0.7858 0.2616 -0.1536 0.072(11) Uiso 1 1 calc R . .
C5 C 0.6480(5) 0.2642(3) -0.0297(3) 0.0607(11) Uani 1 1 d . . .
H5 H 0.5659 0.2716 -0.0605 0.078(12) Uiso 1 1 calc R . .
C6 C 0.6361(4) 0.2581(3) 0.0716(3) 0.0541(10) Uani 1 1 d . . .
H6 H 0.5454 0.2600 0.1096 0.050(10) Uiso 1 1 calc R . .
C7 C 0.6921(3) 0.3659(2) 0.2383(3) 0.0464(9) Uani 1 1 d . . .
C8 C 0.6992(4) 0.4579(3) 0.1385(3) 0.0665(11) Uani 1 1 d . . .
H8 H 0.7257 0.4511 0.0749 0.100(16) Uiso 1 1 calc R . .
C9 C 0.6683(5) 0.5595(3) 0.1309(4) 0.0802(13) Uani 1 1 d . . .
H9 H 0.6744 0.6205 0.0626 0.088(13) Uiso 1 1 calc R . .
C10 C 0.6295(5) 0.5707(4) 0.2215(5) 0.0898(16) Uani 1 1 d . . .
H10 H 0.6078 0.6395 0.2163 0.096(14) Uiso 1 1 calc R . .
C11 C 0.6218(5) 0.4838(4) 0.3189(4) 0.1021(18) Uani 1 1 d . . .
H11 H 0.5957 0.4922 0.3818 0.108(16) Uiso 1 1 calc R . .
C12 C 0.6523(4) 0.3810(3) 0.3280(3) 0.0752(13) Uani 1 1 d . . .
H12 H 0.6454 0.3209 0.3971 0.088(13) Uiso 1 1 calc R . .
C13 C 1.0074(3) 0.2784(2) 0.2654(2) 0.0370(7) Uani 1 1 d . . .
C14 C 1.0399(4) 0.3887(2) 0.1851(2) 0.0475(9) Uani 1 1 d . . .
H14 H 0.9740 0.4253 0.1407 0.058(10) Uiso 1 1 calc R . .
C15 C 1.1692(4) 0.4412(3) 0.1731(3) 0.0541(10) Uani 1 1 d . . .
H15 H 1.1915 0.5147 0.1202 0.061(10) Uiso 1 1 calc R . .
C16 C 1.2680(4) 0.3880(3) 0.2375(3) 0.0545(9) Uani 1 1 d . . .
H16 H 1.3563 0.4243 0.2296 0.050(9) Uiso 1 1 calc R . .
C17 C 1.2322(4) 0.2810(3) 0.3126(3) 0.0458(8) Uani 1 1 d . . .
H17 H 1.2985 0.2436 0.3562 0.052(9) Uiso 1 1 calc R . .
C18 C 0.6845(3) -0.1413(2) 0.3067(2) 0.0388(8) Uani 1 1 d . . .
C19 C 0.5783(4) -0.2261(3) 0.3398(3) 0.0566(10) Uani 1 1 d . . .
H19 H 0.5791 -0.2916 0.4033 0.056(10) Uiso 1 1 calc R . .
C20 C 0.4722(4) -0.2162(3) 0.2816(3) 0.0680(11) Uani 1 1 d . . .
H20 H 0.4030 -0.2753 0.3048 0.076(12) Uiso 1 1 calc R . .
C21 C 0.4668(4) -0.1202(3) 0.1895(3) 0.0624(10) Uani 1 1 d . . .
H21 H 0.3933 -0.1129 0.1504 0.080(12) Uiso 1 1 calc R . .
C22 C 0.5695(4) -0.0353(3) 0.1556(3) 0.0514(9) Uani 1 1 d . . .
H22 H 0.5676 0.0302 0.0923 0.065(11) Uiso 1 1 calc R . .
C23 C 0.6759(3) -0.0457(3) 0.2142(3) 0.0430(8) Uani 1 1 d . . .
H23 H 0.7444 0.0139 0.1906 0.054(10) Uiso 1 1 calc R . .
C24 C 0.9232(3) -0.2600(2) 0.3857(2) 0.0418(8) Uani 1 1 d . . .
C25 C 1.0362(4) -0.2832(3) 0.4418(3) 0.0532(9) Uani 1 1 d . . .
H25 H 1.0500 -0.2455 0.4811 0.054(10) Uiso 1 1 calc R . .
C26 C 1.1281(4) -0.3607(3) 0.4407(3) 0.0637(11) Uani 1 1 d . . .
H26 H 1.2049 -0.3740 0.4778 0.074(12) Uiso 1 1 calc R . .
C27 C 1.1081(4) -0.4185(3) 0.3856(3) 0.0657(11) Uani 1 1 d . . .
H27 H 1.1714 -0.4708 0.3844 0.069(11) Uiso 1 1 calc R . .
C28 C 0.9933(4) -0.3989(3) 0.3317(3) 0.0603(10) Uani 1 1 d . . .
H28 H 0.9770 -0.4396 0.2958 0.046(9) Uiso 1 1 calc R . .
C29 C 0.9032(4) -0.3197(2) 0.3311(3) 0.0503(9) Uani 1 1 d . . .
H29 H 0.8272 -0.3060 0.2932 0.045(9) Uiso 1 1 calc R . .
C30 C 1.0218(3) -0.0048(2) 0.2400(2) 0.0325(7) Uani 1 1 d . . .
C31 C 1.0384(3) -0.0389(2) 0.1597(2) 0.0368(8) Uani 1 1 d . . .
H31 H 0.9780 -0.0972 0.1674 0.037(8) Uiso 1 1 calc R . .
C32 C 1.1437(3) 0.0142(2) 0.0699(2) 0.0427(8) Uani 1 1 d . . .
H32 H 1.1544 -0.0064 0.0144 0.039(8) Uiso 1 1 calc R . .
C33 C 1.2356(3) 0.0990(2) 0.0601(3) 0.0432(8) Uani 1 1 d . . .
H33 H 1.3085 0.1360 -0.0013 0.041(9) Uiso 1 1 calc R . .
C34 C 1.2163(3) 0.1263(2) 0.1422(3) 0.0391(8) Uani 1 1 d . . .
H34 H 1.2783 0.1827 0.1366 0.030(8) Uiso 1 1 calc R . .
C35 C 1.2573(12) -0.0657(7) 0.4402(6) 0.041(3) Uani 0.62(2) 1 d P . .
H35A H 1.2387 -0.0825 0.3830 0.17(4) Uiso 0.62(2) 1 calc PR . .
H35B H 1.2757 -0.1339 0.5007 0.09(3) Uiso 0.62(2) 1 calc PR . .
C36 C 1.3887(13) 0.0177(8) 0.3972(9) 0.066(3) Uani 0.62(2) 1 d P . .
H36A H 1.4716 -0.0124 0.3733 0.14(4) Uiso 0.62(2) 1 calc PR . .
H36B H 1.4071 0.0336 0.4543 0.12(3) Uiso 0.62(2) 1 calc PR . .
H36C H 1.3704 0.0847 0.3369 0.11(3) Uiso 0.62(2) 1 calc PR . .
C35A C 1.292(2) 0.0030(11) 0.4457(13) 0.058(6) Uani 0.38(2) 1 d P . .
H35C H 1.3188 0.0738 0.3808 0.19(8) Uiso 0.38(2) 1 calc PR . .
H35D H 1.3311 0.0056 0.5044 0.06(3) Uiso 0.38(2) 1 calc PR . .
C36A C 1.349(3) -0.0815(15) 0.4254(12) 0.088(6) Uani 0.38(2) 1 d P . .
H36D H 1.4529 -0.0694 0.4071 0.13(6) Uiso 0.38(2) 1 calc PR . .
H36E H 1.3125 -0.0819 0.3656 0.05(3) Uiso 0.38(2) 1 calc PR . .
H36F H 1.3206 -0.1514 0.4895 0.10(5) Uiso 0.38(2) 1 calc PR . .
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
Ti1 N5 1.851(2) 2_756 ?
Ti1 N5 1.966(2) . ?
Ti1 N3 2.059(2) . ?
Ti1 N1 2.131(2) . ?
Ti1 N2 2.216(2) . ?
Ti1 N4 2.281(3) . ?
P1 N1 1.690(2) . ?
P1 C1 1.830(3) . ?
P1 C7 1.846(3) . ?
P2 N3 1.705(2) . ?
P2 C18 1.827(3) . ?
P2 C24 1.845(3) . ?
N1 C13 1.359(4) . ?
N2 C17 1.337(4) . ?
N2 C13 1.367(3) . ?
N3 C30 1.375(4) . ?
N4 C34 1.338(4) . ?
N4 C30 1.362(3) . ?
N5 C35 1.491(12) . ?
N5 C35A 1.52(2) . ?
C1 C2 1.388(4) . ?
C1 C6 1.398(4) . ?
C2 C3 1.393(4) . ?
C2 H2 0.9400 . ?
C3 C4 1.369(4) . ?
C3 H3 0.9400 . ?
C4 C5 1.370(5) . ?
C4 H4 0.9400 . ?
C5 C6 1.383(5) . ?
C5 H5 0.9400 . ?
C6 H6 0.9400 . ?
C7 C12 1.368(5) . ?
C7 C8 1.391(4) . ?
C8 C9 1.386(5) . ?
C8 H8 0.9400 . ?
C9 C10 1.350(6) . ?
C9 H9 0.9400 . ?
C10 C11 1.340(6) . ?
C10 H10 0.9400 . ?
C11 C12 1.395(5) . ?
C11 H11 0.9400 . ?
C12 H12 0.9400 . ?
C13 C14 1.412(4) . ?
C14 C15 1.370(4) . ?
C14 H14 0.9400 . ?
C15 C16 1.387(4) . ?
C15 H15 0.9400 . ?
C16 C17 1.364(4) . ?
C16 H16 0.9400 . ?
C17 H17 0.9400 . ?
C18 C23 1.384(4) . ?
C18 C19 1.393(4) . ?
C19 C20 1.375(4) . ?
C19 H19 0.9400 . ?
C20 C21 1.378(5) . ?
C20 H20 0.9400 . ?
C21 C22 1.369(4) . ?
C21 H21 0.9400 . ?
C22 C23 1.380(4) . ?
C22 H22 0.9400 . ?
C23 H23 0.9400 . ?
C24 C29 1.392(4) . ?
C24 C25 1.394(4) . ?
C25 C26 1.380(5) . ?
C25 H25 0.9400 . ?
C26 C27 1.377(5) . ?
C26 H26 0.9400 . ?
C27 C28 1.392(5) . ?
C27 H27 0.9400 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9400 . ?
C29 H29 0.9400 . ?
C30 C31 1.400(4) . ?
C31 C32 1.366(4) . ?
C31 H31 0.9400 . ?
C32 C33 1.398(4) . ?
C32 H32 0.9400 . ?
C33 C34 1.360(4) . ?
C33 H33 0.9400 . ?
C34 H34 0.9400 . ?
C35 C36 1.53(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
C35A C36A 1.40(3) . ?
C35A H35C 0.9800 . ?
C35A H35D 0.9800 . ?
C36A H36D 0.9700 . ?
C36A H36E 0.9700 . ?
C36A H36F 0.9700 . ?
