#------------------------------------------------------------------------------
#$Date: 2017-02-15 13:02:24 +0200 (Wed, 15 Feb 2017) $
#$Revision: 192144 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/23/4062390.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_4062390
loop_
_publ_author_name
'Carpentier, Jean-François'
'Martin, Alfredo'
'Swenson, Dale C.'
'Jordan, Richard F.'
_publ_section_title
;
 Synthesis, Stereochemistry, and Reactivity of Group 4 Metal Complexes
 That Contain a Chiral Tetradentate Diamine-Diamide Ligand
;
_journal_issue                   24
_journal_name_full               Organometallics
_journal_page_first              4999
_journal_page_last               5010
_journal_paper_doi               10.1021/om0340443
_journal_volume                  22
_journal_year                    2003
_chemical_formula_moiety         'C28 H42 N4 Ti'
_chemical_formula_sum            'C28 H42 N4 Ti'
_chemical_formula_weight         482.56
_space_group_IT_number           169
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 61'
_symmetry_space_group_name_H-M   'P 61'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   8.436(2)
_cell_length_b                   8.436(2)
_cell_length_c                   65.573(15)
_cell_measurement_temperature    213(2)
_cell_volume                     4041(2)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.190
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4062390
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'-x, -y, z+1/2'
'y, -x+y, z+5/6'
'x-y, x, z+1/6'
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 0.9286(2) 0.4953(2) 0.95562(4) 0.0427(4) Uani 1 1 d U . .
N1 N 1.0337(9) 0.6275(8) 0.92975(11) 0.0492(16) Uani 1 1 d U . .
C2 C 1.2165(13) 0.7318(14) 0.92127(15) 0.067(3) Uani 1 1 d U . .
H2A H 1.2947 0.6889 0.9269 0.080 Uiso 1 1 calc R . .
H2B H 1.2689 0.8603 0.9246 0.080 Uiso 1 1 calc R . .
C3 C 1.2034(16) 0.7069(17) 0.89858(17) 0.100(4) Uani 1 1 d U . .
H3A H 1.2635 0.8247 0.8917 0.120 Uiso 1 1 calc R . .
H3B H 1.2605 0.6373 0.8942 0.120 Uiso 1 1 calc R . .
C4 C 1.0031(17) 0.6053(17) 0.89378(17) 0.095(3) Uani 1 1 d U . .
H4A H 0.9596 0.4765 0.8914 0.114 Uiso 1 1 calc R . .
H4B H 0.9761 0.6566 0.8819 0.114 Uiso 1 1 calc R . .
C5 C 0.9185(15) 0.6328(14) 0.91299(17) 0.074(3) Uani 1 1 d U . .
H5 H 0.9284 0.7535 0.9126 0.089 Uiso 1 1 calc R . .
C6 C 0.7267(14) 0.4913(16) 0.91667(17) 0.094(3) Uani 1 1 d U . .
H6A H 0.7083 0.3724 0.9127 0.113 Uiso 1 1 calc R . .
H6B H 0.6462 0.5167 0.9085 0.113 Uiso 1 1 calc R . .
N7 N 0.6822(9) 0.4892(11) 0.93845(15) 0.0800(18) Uani 1 1 d U . .
C8 C 0.6829(15) 0.6648(15) 0.9444(2) 0.110(3) Uani 1 1 d U . .
H8A H 0.7728 0.7654 0.9362 0.132 Uiso 1 1 calc R . .
H8B H 0.5637 0.6507 0.9415 0.132 Uiso 1 1 calc R . .
C9 C 0.7264(16) 0.7092(15) 0.9663(2) 0.108(3) Uani 1 1 d U . .
H9A H 0.6319 0.6133 0.9746 0.130 Uiso 1 1 calc R . .
H9B H 0.7297 0.8232 0.9695 0.130 Uiso 1 1 calc R . .
N10 N 0.9067(13) 0.7265(11) 0.97114(15) 0.0831(19) Uani 1 1 d U . .
C11 C 0.9205(18) 0.6982(16) 0.99343(18) 0.101(3) Uani 1 1 d U . .
H11A H 0.8866 0.7738 1.0013 0.121 Uiso 1 1 calc R . .
H11B H 1.0450 0.7312 0.9969 0.121 Uiso 1 1 calc R . .
C12 C 0.7896(17) 0.4952(16) 0.99798(19) 0.091(4) Uani 1 1 d U . .
H12 H 0.6641 0.4733 0.9982 0.109 Uiso 1 1 calc R . .
C13 C 0.8248(18) 0.4216(15) 1.01769(18) 0.106(4) Uani 1 1 d U . .
H13A H 0.9546 0.4694 1.0199 0.127 Uiso 1 1 calc R . .
H13B H 0.7734 0.4504 1.0294 0.127 Uiso 1 1 calc R . .
C14 C 0.7253(17) 0.2168(16) 1.01347(16) 0.111(4) Uani 1 1 d U . .
H14A H 0.7901 0.1606 1.0195 0.133 Uiso 1 1 calc R . .
H14B H 0.6019 0.1581 1.0189 0.133 Uiso 1 1 calc R . .
C15 C 0.7218(14) 0.2006(13) 0.99049(15) 0.078(3) Uani 1 1 d U . .
H15A H 0.7898 0.1414 0.9863 0.094 Uiso 1 1 calc R . .
H15B H 0.5966 0.1266 0.9858 0.094 Uiso 1 1 calc R . .
N16 N 0.8054(10) 0.3870(10) 0.98133(13) 0.0605(18) Uani 1 1 d U . .
C17 C 0.5024(13) 0.3280(13) 0.94516(19) 0.115(4) Uani 1 1 d U . .
H17A H 0.4039 0.3284 0.9379 0.173 Uiso 1 1 calc R . .
H17B H 0.4865 0.3367 0.9595 0.173 Uiso 1 1 calc R . .
H17C H 0.5026 0.2164 0.9423 0.173 Uiso 1 1 calc R . .
C18 C 1.0609(15) 0.9127(12) 0.96524(16) 0.099(4) Uani 1 1 d U . .
H18A H 1.0574 1.0041 0.9736 0.149 Uiso 1 1 calc R . .
H18B H 1.0480 0.9361 0.9512 0.149 Uiso 1 1 calc R . .
H18C H 1.1757 0.9167 0.9671 0.149 Uiso 1 1 calc R . .
C19 C 1.2124(10) 0.5955(11) 0.96567(13) 0.043(3) Uani 1 1 d . . .
H19A H 1.2667 0.5511 0.9558 0.052 Uiso 1 1 calc R . .
H19B H 1.2762 0.7277 0.9643 0.052 Uiso 1 1 calc R . .
C20 C 1.2602(11) 0.5563(12) 0.98613(14) 0.040(3) Uani 1 1 d . . .
C21 C 1.3520(15) 0.6950(15) 1.0005(2) 0.076(3) Uani 1 1 d . . .
H21A H 1.3856 0.8143 0.9969 0.091 Uiso 1 1 calc R . .
C22 C 1.3955(18) 0.663(2) 1.0198(2) 0.105(5) Uani 1 1 d . . .
H22A H 1.4549 0.7584 1.0291 0.127 Uiso 1 1 calc R . .
C23 C 1.3474(18) 0.484(2) 1.0249(2) 0.105(5) Uani 1 1 d . . .
H23A H 1.3774 0.4584 1.0376 0.126 Uiso 1 1 calc R . .
C24 C 1.2586(17) 0.3509(19) 1.0115(2) 0.089(4) Uani 1 1 d . . .
H24A H 1.2237 0.2316 1.0153 0.107 Uiso 1 1 calc R . .
C25 C 1.2152(14) 0.3827(15) 0.99175(19) 0.064(4) Uani 1 1 d . . .
H25A H 1.1563 0.2863 0.9826 0.077 Uiso 1 1 calc R . .
C26 C 0.8473(11) 0.2158(10) 0.94644(14) 0.049(3) Uani 1 1 d . . .
H26A H 0.9059 0.1730 0.9559 0.059 Uiso 1 1 calc R . .
H26B H 0.7167 0.1429 0.9490 0.059 Uiso 1 1 calc R . .
C27 C 0.8790(13) 0.1643(12) 0.92540(17) 0.048(3) Uani 1 1 d . . .
C28 C 1.0531(16) 0.2270(14) 0.9176(2) 0.070(4) Uani 1 1 d . . .
H28A H 1.1532 0.3031 0.9257 0.083 Uiso 1 1 calc R . .
C29 C 1.0855(16) 0.1809(15) 0.8980(2) 0.080(4) Uani 1 1 d . . .
H29A H 1.2050 0.2280 0.8934 0.097 Uiso 1 1 calc R . .
C30 C 0.942(2) 0.0673(17) 0.8857(2) 0.096(4) Uani 1 1 d . . .
H30A H 0.9634 0.0340 0.8729 0.116 Uiso 1 1 calc R . .
C31 C 0.7703(17) 0.0043(16) 0.8923(2) 0.086(4) Uani 1 1 d . . .
H31A H 0.6714 -0.0700 0.8840 0.103 Uiso 1 1 calc R . .
C32 C 0.7410(15) 0.0517(14) 0.91198(19) 0.064(3) Uani 1 1 d . . .
H32A H 0.6206 0.0041 0.9163 0.077 Uiso 1 1 calc R . .
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 N16 1.952(8) . yes
Ti1 N1 1.979(7) . yes
Ti1 C26 2.185(8) . yes
Ti1 C19 2.204(8) . yes
Ti1 N10 2.287(8) . yes
Ti1 N7 2.342(7) . yes
N1 C2 1.451(10) . yes
N1 C5 1.482(11) . yes
C2 C3 1.499(12) . yes
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.497(14) . yes
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.522(12) . yes
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.473(14) . yes
C5 H5 0.9800 . ?
C6 N7 1.475(12) . yes
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N7 C17 1.510(11) . yes
N7 C8 1.529(12) . yes
C8 C9 1.488(13) . yes
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N10 1.488(13) . yes
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
N10 C11 1.495(13) . yes
N10 C18 1.506(12) . yes
C11 C12 1.533(16) . yes
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N16 1.471(12) . yes
C12 C13 1.526(15) . yes
C12 H12 0.9800 . ?
C13 C14 1.522(14) . yes
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.511(12) . yes
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N16 1.491(10) . yes
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.485(10) . yes
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.367(12) . yes
C20 C21 1.396(13) . yes
C21 C22 1.381(14) . yes
C21 H21A 0.9300 . ?
C22 C23 1.395(18) . yes
C22 H22A 0.9300 . ?
C23 C24 1.326(16) . yes
C23 H23A 0.9300 . ?
C24 C25 1.406(14) . yes
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 C27 1.510(11) . yes
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.386(13) . yes
C27 C32 1.388(13) . yes
C28 C29 1.408(13) . yes
C28 H28A 0.9300 . ?
C29 C30 1.368(15) . yes
C29 H29A 0.9300 . ?
C30 C31 1.341(15) . yes
C30 H30A 0.9300 . ?
C31 C32 1.409(14) . yes
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
