#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008040.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_7008040
loop_
_publ_author_name
'Calderazzo, Fausto'
'Englert, Ulli'
'Pampaloni, Guido'
'Santi, Roberto'
'Sommazzi, Anna'
'Zinna, Marianna'
_publ_section_title
;
 Bis(arylimino)pyridine derivatives of Group 4 metals: preparation,
 characterization and activity in ethylene polymerization.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              914
_journal_page_last               922
_journal_paper_doi               10.1039/b415997g
_journal_year                    2005
_chemical_formula_sum            'C33 H43 Al Cl5 N3 O Ti'
_chemical_formula_weight         749.83
_chemical_name_systematic
;
[2,6?bis[1?(2,6?diisopropylphenylimino)ethyl]pyridine]dichloro
(aluminumoxotrichoride)titanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.791(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.683(4)
_cell_length_b                   16.764(5)
_cell_length_c                   17.317(5)
_cell_measurement_reflns_used    946
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.55
_cell_measurement_theta_min      2.66
_cell_volume                     3656.1(19)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full .949
_diffrn_measured_fraction_theta_max .949
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.0714
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            59704
_diffrn_reflns_theta_full        25.89
_diffrn_reflns_theta_max         25.89
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.9257
_exptl_absorpt_correction_T_min  0.8695
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         .616
_refine_diff_density_min         -.391
_refine_diff_density_rms         .075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         7002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0600P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1404
_reflns_number_gt                4543
_reflns_number_total             7002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415997g.txt
_cod_data_source_block           gp48
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+3.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7008040
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.84055(5) 0.09519(4) 0.26225(4) 0.02800(18) Uani 1 d . . .
Cl1 Cl 0.94020(7) 0.08795(6) 0.15699(5) 0.0384(3) Uani 1 d . . .
Cl2 Cl 0.90141(9) -0.02429(6) 0.30832(6) 0.0439(3) Uani 1 d . . .
Cl3 Cl 0.70953(9) 0.27706(7) 0.41781(7) 0.0528(3) Uani 1 d . . .
Cl4 Cl 0.58671(9) 0.09733(7) 0.45987(6) 0.0485(3) Uani 1 d . . .
Cl5 Cl 0.52486(8) 0.18803(7) 0.27947(6) 0.0443(3) Uani 1 d . . .
Al1 Al 0.64991(9) 0.16556(7) 0.37213(7) 0.0332(3) Uani 1 d . . .
N1 N 0.7917(2) 0.20817(17) 0.21273(16) 0.0273(7) Uani 1 d . . .
N2 N 0.7056(2) 0.07204(18) 0.17150(16) 0.0265(7) Uani 1 d . . .
N3 N 0.9558(2) 0.18570(18) 0.31238(16) 0.0275(7) Uani 1 d . . .
C1 C 0.7051(3) 0.2117(2) 0.1598(2) 0.0288(8) Uani 1 d . . .
C2 C 0.6587(3) 0.1330(2) 0.1378(2) 0.0303(9) Uani 1 d . . .
C3 C 0.6730(3) -0.0082(2) 0.1459(2) 0.0290(8) Uani 1 d . . .
C4 C 0.6147(3) -0.0550(2) 0.1930(2) 0.0355(9) Uani 1 d . . .
C5 C 0.5784(3) -0.0259(2) 0.2685(2) 0.0371(9) Uani 1 d . . .
H5 H 0.6124 0.0270 0.2815 0.045 Uiso 1 calc R . .
C6 C 0.4589(3) -0.0145(3) 0.2588(3) 0.0491(11) Uani 1 d . . .
H6A H 0.4387 0.0233 0.2164 0.074 Uiso 1 calc R . .
H6B H 0.4368 0.0064 0.3072 0.074 Uiso 1 calc R . .
H6C H 0.4239 -0.0658 0.2464 0.074 Uiso 1 calc R . .
C7 C 0.6119(4) -0.0834(3) 0.3362(2) 0.0514(12) Uani 1 d . . .
H7A H 0.5779 -0.1353 0.3252 0.077 Uiso 1 calc R . .
H7B H 0.5899 -0.0616 0.3843 0.077 Uiso 1 calc R . .
H7C H 0.6892 -0.0899 0.3422 0.077 Uiso 1 calc R . .
C8 C 0.5829(3) -0.1299(2) 0.1667(2) 0.0451(11) Uani 1 d . . .
H8 H 0.5400 -0.1611 0.1965 0.054 Uiso 1 calc R . .
C9 C 0.6112(4) -0.1607(3) 0.0988(2) 0.0468(11) Uani 1 d . . .
H9 H 0.5903 -0.2132 0.0830 0.056 Uiso 1 calc R . .
C10 C 0.6700(3) -0.1150(2) 0.0537(2) 0.0426(11) Uani 1 d . . .
H10 H 0.6908 -0.1371 0.0073 0.051 Uiso 1 calc R . .
C11 C 0.7000(3) -0.0368(2) 0.0743(2) 0.0330(9) Uani 1 d . . .
C12 C 0.7557(3) 0.0107(3) 0.0168(2) 0.0392(10) Uani 1 d . . .
H12 H 0.7708 0.0654 0.0383 0.047 Uiso 1 calc R . .
C13 C 0.6848(3) 0.0178(3) -0.0609(2) 0.0431(10) Uani 1 d . . .
H13A H 0.6713 -0.0354 -0.0833 0.065 Uiso 1 calc R . .
H13B H 0.7204 0.0508 -0.0967 0.065 Uiso 1 calc R . .
H13C H 0.6172 0.0427 -0.0523 0.065 Uiso 1 calc R . .
C14 C 0.8615(3) -0.0293(3) 0.0038(3) 0.0550(13) Uani 1 d . . .
H14A H 0.9057 -0.0355 0.0538 0.083 Uiso 1 calc R . .
H14B H 0.8988 0.0040 -0.0308 0.083 Uiso 1 calc R . .
H14C H 0.8474 -0.0818 -0.0200 0.083 Uiso 1 calc R . .
C15 C 0.5616(3) 0.1305(2) 0.0797(2) 0.0376(10) Uani 1 d . . .
H15A H 0.5372 0.0753 0.0726 0.056 Uiso 1 calc R . .
H15B H 0.5785 0.1519 0.0299 0.056 Uiso 1 calc R . .
H15C H 0.5055 0.1629 0.0984 0.056 Uiso 1 calc R . .
C16 C 0.6688(3) 0.2845(2) 0.1287(2) 0.0360(9) Uani 1 d . . .
H16 H 0.6088 0.2869 0.0904 0.043 Uiso 1 calc R . .
C17 C 0.7214(3) 0.3525(2) 0.1544(2) 0.0392(10) Uani 1 d . . .
H17 H 0.6981 0.4027 0.1333 0.047 Uiso 1 calc R . .
C18 C 0.8086(3) 0.3490(2) 0.2111(2) 0.0397(10) Uani 1 d . . .
H18 H 0.8444 0.3962 0.2298 0.048 Uiso 1 calc R . .
C19 C 0.8418(3) 0.2746(2) 0.2395(2) 0.0307(9) Uani 1 d . . .
C20 C 0.9353(3) 0.2597(2) 0.2976(2) 0.0309(9) Uani 1 d . . .
C21 C 1.0531(3) 0.1640(2) 0.3620(2) 0.0298(9) Uani 1 d . . .
C22 C 1.1482(3) 0.1581(2) 0.3279(2) 0.0349(9) Uani 1 d . . .
C23 C 1.1568(3) 0.1790(3) 0.2437(2) 0.0463(11) Uani 1 d . . .
H23 H 1.0834 0.1885 0.2173 0.056 Uiso 1 calc R . .
C24 C 1.2048(4) 0.1137(4) 0.2013(3) 0.0792(19) Uani 1 d . . .
H24A H 1.2800 0.1080 0.2214 0.119 Uiso 1 calc R . .
H24B H 1.1985 0.1264 0.1457 0.119 Uiso 1 calc R . .
H24C H 1.1676 0.0636 0.2088 0.119 Uiso 1 calc R . .
C25 C 1.2208(4) 0.2558(3) 0.2371(3) 0.0662(15) Uani 1 d . . .
H25A H 1.1883 0.2993 0.2639 0.099 Uiso 1 calc R . .
H25B H 1.2210 0.2696 0.1821 0.099 Uiso 1 calc R . .
H25C H 1.2939 0.2476 0.2611 0.099 Uiso 1 calc R . .
C26 C 1.2387(3) 0.1336(3) 0.3758(2) 0.0449(11) Uani 1 d . . .
H26 H 1.3039 0.1284 0.3544 0.054 Uiso 1 calc R . .
C27 C 1.2359(3) 0.1168(3) 0.4532(3) 0.0492(12) Uani 1 d . . .
H27 H 1.2983 0.0995 0.4844 0.059 Uiso 1 calc R . .
C28 C 1.1420(3) 0.1252(3) 0.4853(2) 0.0474(11) Uani 1 d . . .
H28 H 1.1409 0.1142 0.5390 0.057 Uiso 1 calc R . .
C29 C 1.0485(3) 0.1496(2) 0.4409(2) 0.0345(9) Uani 1 d . . .
C30 C 0.9483(3) 0.1623(3) 0.4792(2) 0.0414(10) Uani 1 d . . .
H30 H 0.8933 0.1848 0.4390 0.050 Uiso 1 calc R . .
C31 C 0.9040(3) 0.0853(3) 0.5087(2) 0.0452(11) Uani 1 d . . .
H31A H 0.8936 0.0465 0.4662 0.068 Uiso 1 calc R . .
H31B H 0.8357 0.0961 0.5279 0.068 Uiso 1 calc R . .
H31C H 0.9539 0.0636 0.5510 0.068 Uiso 1 calc R . .
C32 C 0.9674(4) 0.2242(3) 0.5453(3) 0.0579(13) Uani 1 d . . .
H32A H 1.0179 0.2026 0.5873 0.087 Uiso 1 calc R . .
H32B H 0.9000 0.2361 0.5654 0.087 Uiso 1 calc R . .
H32C H 0.9963 0.2732 0.5252 0.087 Uiso 1 calc R . .
C33 C 0.9962(4) 0.3287(2) 0.3340(2) 0.0442(10) Uani 1 d . . .
H33A H 1.0585 0.3092 0.3676 0.066 Uiso 1 calc R . .
H33B H 0.9509 0.3595 0.3652 0.066 Uiso 1 calc R . .
H33C H 1.0193 0.3629 0.2933 0.066 Uiso 1 calc R . .
O1 O 0.75323(19) 0.11622(14) 0.33229(14) 0.0298(6) Uani 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al .0645 .0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti .2776 .4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 N1 85.60(11) . . ?
O1 Ti1 N3 91.86(11) . . ?
N1 Ti1 N3 72.36(11) . . ?
O1 Ti1 N2 91.57(11) . . ?
N1 Ti1 N2 73.03(11) . . ?
N3 Ti1 N2 144.83(11) . . ?
O1 Ti1 Cl2 98.62(9) . . ?
N1 Ti1 Cl2 175.73(9) . . ?
N3 Ti1 Cl2 106.70(9) . . ?
N2 Ti1 Cl2 107.35(9) . . ?
O1 Ti1 Cl1 169.14(9) . . ?
N1 Ti1 Cl1 83.76(8) . . ?
N3 Ti1 Cl1 87.05(8) . . ?
N2 Ti1 Cl1 83.20(8) . . ?
Cl2 Ti1 Cl1 92.04(5) . . ?
O1 Al1 Cl4 112.81(10) . . ?
O1 Al1 Cl3 108.05(10) . . ?
Cl4 Al1 Cl3 110.63(7) . . ?
O1 Al1 Cl5 107.92(10) . . ?
Cl4 Al1 Cl5 108.61(7) . . ?
Cl3 Al1 Cl5 108.71(7) . . ?
C19 N1 C1 121.0(3) . . ?
C19 N1 Ti1 119.6(2) . . ?
C1 N1 Ti1 119.1(2) . . ?
C2 N2 C3 119.6(3) . . ?
C2 N2 Ti1 117.3(2) . . ?
C3 N2 Ti1 122.9(2) . . ?
C20 N3 C21 119.5(3) . . ?
C20 N3 Ti1 118.3(2) . . ?
C21 N3 Ti1 122.1(2) . . ?
N1 C1 C16 120.6(4) . . ?
N1 C1 C2 113.8(3) . . ?
C16 C1 C2 125.6(3) . . ?
N2 C2 C1 116.4(3) . . ?
N2 C2 C15 125.6(4) . . ?
C1 C2 C15 118.0(3) . . ?
C4 C3 C11 121.4(3) . . ?
C4 C3 N2 119.2(3) . . ?
C11 C3 N2 119.4(3) . . ?
C8 C4 C3 118.1(4) . . ?
C8 C4 C5 118.0(4) . . ?
C3 C4 C5 123.8(4) . . ?
C4 C5 C6 110.2(3) . . ?
C4 C5 C7 111.8(3) . . ?
C6 C5 C7 110.2(3) . . ?
C4 C5 H5 108.2 . . ?
C6 C5 H5 108.2 . . ?
C7 C5 H5 108.2 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 C4 122.0(4) . . ?
C9 C8 H8 119.0 . . ?
C4 C8 H8 119.0 . . ?
C8 C9 C10 119.6(4) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C9 C10 C11 121.7(4) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 H10 119.2 . . ?
C10 C11 C3 117.2(4) . . ?
C10 C11 C12 117.3(4) . . ?
C3 C11 C12 125.6(3) . . ?
C11 C12 C13 110.3(3) . . ?
C11 C12 C14 110.5(4) . . ?
C13 C12 C14 109.7(3) . . ?
C11 C12 H12 108.8 . . ?
C13 C12 H12 108.8 . . ?
C14 C12 H12 108.8 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C2 C15 H15A 109.5 . . ?
C2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C1 118.7(4) . . ?
C17 C16 H16 120.7 . . ?
C1 C16 H16 120.7 . . ?
C16 C17 C18 120.7(4) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C19 C18 C17 118.1(4) . . ?
C19 C18 H18 120.9 . . ?
C17 C18 H18 120.9 . . ?
N1 C19 C18 120.9(3) . . ?
N1 C19 C20 113.9(3) . . ?
C18 C19 C20 125.2(4) . . ?
N3 C20 C19 115.1(3) . . ?
N3 C20 C33 125.6(4) . . ?
C19 C20 C33 119.3(3) . . ?
C29 C21 C22 122.4(3) . . ?
C29 C21 N3 119.2(3) . . ?
C22 C21 N3 118.4(3) . . ?
C26 C22 C21 117.1(4) . . ?
C26 C22 C23 119.5(4) . . ?
C21 C22 C23 123.4(3) . . ?
C24 C23 C22 112.5(4) . . ?
C24 C23 C25 109.3(4) . . ?
C22 C23 C25 111.4(3) . . ?
C24 C23 H23 107.8 . . ?
C22 C23 H23 107.8 . . ?
C25 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C22 121.7(4) . . ?
C27 C26 H26 119.1 . . ?
C22 C26 H26 119.1 . . ?
C26 C27 C28 119.7(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C27 C28 C29 121.8(4) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 H28 119.1 . . ?
C28 C29 C21 117.2(4) . . ?
C28 C29 C30 120.1(4) . . ?
C21 C29 C30 122.6(3) . . ?
C29 C30 C31 112.9(3) . . ?
C29 C30 C32 110.7(3) . . ?
C31 C30 C32 110.7(3) . . ?
C29 C30 H30 107.4 . . ?
C31 C30 H30 107.4 . . ?
C32 C30 H30 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C20 C33 H33A 109.5 . . ?
C20 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C20 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Al1 O1 Ti1 156.55(16) . . ?
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 O1 1.772(3) . ?
Ti1 N1 2.140(3) . ?
Ti1 N3 2.212(3) . ?
Ti1 N2 2.217(3) . ?
Ti1 Cl2 2.2580(13) . ?
Ti1 Cl1 2.3409(13) . ?
Cl3 Al1 2.1332(17) . ?
Cl4 Al1 2.1325(16) . ?
Cl5 Al1 2.1517(16) . ?
Al1 O1 1.758(3) . ?
N1 C19 1.337(5) . ?
N1 C1 1.346(5) . ?
N2 C2 1.287(5) . ?
N2 C3 1.460(5) . ?
N3 C20 1.287(5) . ?
N3 C21 1.464(4) . ?
C1 C16 1.389(5) . ?
C1 C2 1.476(5) . ?
C2 C15 1.496(5) . ?
C3 C4 1.403(5) . ?
C3 C11 1.409(5) . ?
C4 C8 1.381(6) . ?
C4 C5 1.517(5) . ?
C5 C6 1.518(5) . ?
C5 C7 1.538(6) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C9 1.370(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.400(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.514(5) . ?
C12 C13 1.532(5) . ?
C12 C14 1.540(6) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.370(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.483(5) . ?
C20 C33 1.490(5) . ?
C21 C29 1.396(5) . ?
C21 C22 1.408(5) . ?
C22 C26 1.397(5) . ?
C22 C23 1.517(5) . ?
C23 C24 1.489(6) . ?
C23 C25 1.533(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.373(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.380(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.396(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.516(5) . ?
C30 C31 1.521(6) . ?
C30 C32 1.541(6) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ti1 N1 C19 86.4(3) . . . . ?
N3 Ti1 N1 C19 -7.0(2) . . . . ?
N2 Ti1 N1 C19 179.4(3) . . . . ?
Cl2 Ti1 N1 C19 -84.9(12) . . . . ?
Cl1 Ti1 N1 C19 -95.9(3) . . . . ?
O1 Ti1 N1 C1 -88.0(3) . . . . ?
N3 Ti1 N1 C1 178.7(3) . . . . ?
N2 Ti1 N1 C1 5.0(2) . . . . ?
Cl2 Ti1 N1 C1 100.8(12) . . . . ?
Cl1 Ti1 N1 C1 89.8(2) . . . . ?
O1 Ti1 N2 C2 80.1(3) . . . . ?
N1 Ti1 N2 C2 -4.8(2) . . . . ?
N3 Ti1 N2 C2 -15.4(4) . . . . ?
Cl2 Ti1 N2 C2 179.6(2) . . . . ?
Cl1 Ti1 N2 C2 -90.3(3) . . . . ?
O1 Ti1 N2 C3 -103.7(3) . . . . ?
N1 Ti1 N2 C3 171.4(3) . . . . ?
N3 Ti1 N2 C3 160.9(2) . . . . ?
Cl2 Ti1 N2 C3 -4.1(3) . . . . ?
Cl1 Ti1 N2 C3 85.9(3) . . . . ?
O1 Ti1 N3 C20 -76.9(3) . . . . ?
N1 Ti1 N3 C20 7.9(3) . . . . ?
N2 Ti1 N3 C20 18.5(4) . . . . ?
Cl2 Ti1 N3 C20 -176.5(2) . . . . ?
Cl1 Ti1 N3 C20 92.3(3) . . . . ?
O1 Ti1 N3 C21 102.4(3) . . . . ?
N1 Ti1 N3 C21 -172.8(3) . . . . ?
N2 Ti1 N3 C21 -162.2(2) . . . . ?
Cl2 Ti1 N3 C21 2.8(3) . . . . ?
Cl1 Ti1 N3 C21 -88.4(2) . . . . ?
C19 N1 C1 C16 3.2(5) . . . . ?
Ti1 N1 C1 C16 177.5(3) . . . . ?
C19 N1 C1 C2 -179.0(3) . . . . ?
Ti1 N1 C1 C2 -4.7(4) . . . . ?
C3 N2 C2 C1 -172.3(3) . . . . ?
Ti1 N2 C2 C1 4.0(4) . . . . ?
C3 N2 C2 C15 8.5(5) . . . . ?
Ti1 N2 C2 C15 -175.2(3) . . . . ?
N1 C1 C2 N2 0.3(5) . . . . ?
C16 C1 C2 N2 177.9(3) . . . . ?
N1 C1 C2 C15 179.6(3) . . . . ?
C16 C1 C2 C15 -2.8(5) . . . . ?
C2 N2 C3 C4 -106.8(4) . . . . ?
Ti1 N2 C3 C4 77.0(4) . . . . ?
C2 N2 C3 C11 72.8(4) . . . . ?
Ti1 N2 C3 C11 -103.4(3) . . . . ?
C11 C3 C4 C8 -1.0(5) . . . . ?
N2 C3 C4 C8 178.6(3) . . . . ?
C11 C3 C4 C5 -176.7(3) . . . . ?
N2 C3 C4 C5 2.9(5) . . . . ?
C8 C4 C5 C6 -66.2(5) . . . . ?
C3 C4 C5 C6 109.5(4) . . . . ?
C8 C4 C5 C7 56.8(5) . . . . ?
C3 C4 C5 C7 -127.5(4) . . . . ?
C3 C4 C8 C9 3.5(6) . . . . ?
C5 C4 C8 C9 179.4(4) . . . . ?
C4 C8 C9 C10 -2.3(6) . . . . ?
C8 C9 C10 C11 -1.5(6) . . . . ?
C9 C10 C11 C3 3.8(6) . . . . ?
C9 C10 C11 C12 -174.4(4) . . . . ?
C4 C3 C11 C10 -2.5(5) . . . . ?
N2 C3 C11 C10 177.9(3) . . . . ?
C4 C3 C11 C12 175.6(3) . . . . ?
N2 C3 C11 C12 -4.0(5) . . . . ?
C10 C11 C12 C13 59.5(5) . . . . ?
C3 C11 C12 C13 -118.6(4) . . . . ?
C10 C11 C12 C14 -62.0(4) . . . . ?
C3 C11 C12 C14 119.9(4) . . . . ?
N1 C1 C16 C17 -1.5(5) . . . . ?
C2 C1 C16 C17 -179.1(3) . . . . ?
C1 C16 C17 C18 -0.7(6) . . . . ?
C16 C17 C18 C19 1.3(6) . . . . ?
C1 N1 C19 C18 -2.6(5) . . . . ?
Ti1 N1 C19 C18 -176.9(3) . . . . ?
C1 N1 C19 C20 179.8(3) . . . . ?
Ti1 N1 C19 C20 5.6(4) . . . . ?
C17 C18 C19 N1 0.3(5) . . . . ?
C17 C18 C19 C20 177.6(3) . . . . ?
C21 N3 C20 C19 173.1(3) . . . . ?
Ti1 N3 C20 C19 -7.6(4) . . . . ?
C21 N3 C20 C33 -7.5(5) . . . . ?
Ti1 N3 C20 C33 171.9(3) . . . . ?
N1 C19 C20 N3 1.5(5) . . . . ?
C18 C19 C20 N3 -175.9(3) . . . . ?
N1 C19 C20 C33 -178.0(3) . . . . ?
C18 C19 C20 C33 4.6(6) . . . . ?
C20 N3 C21 C29 96.8(4) . . . . ?
Ti1 N3 C21 C29 -82.5(4) . . . . ?
C20 N3 C21 C22 -83.5(4) . . . . ?
Ti1 N3 C21 C22 97.2(3) . . . . ?
C29 C21 C22 C26 2.6(6) . . . . ?
N3 C21 C22 C26 -177.0(3) . . . . ?
C29 C21 C22 C23 -175.5(4) . . . . ?
N3 C21 C22 C23 4.8(5) . . . . ?
C26 C22 C23 C24 54.5(5) . . . . ?
C21 C22 C23 C24 -127.4(4) . . . . ?
C26 C22 C23 C25 -68.7(5) . . . . ?
C21 C22 C23 C25 109.4(4) . . . . ?
C21 C22 C26 C27 -0.7(6) . . . . ?
C23 C22 C26 C27 177.5(4) . . . . ?
C22 C26 C27 C28 -1.0(7) . . . . ?
C26 C27 C28 C29 0.8(7) . . . . ?
C27 C28 C29 C21 1.1(6) . . . . ?
C27 C28 C29 C30 -176.8(4) . . . . ?
C22 C21 C29 C28 -2.8(6) . . . . ?
N3 C21 C29 C28 176.9(3) . . . . ?
C22 C21 C29 C30 175.0(4) . . . . ?
N3 C21 C29 C30 -5.3(5) . . . . ?
C28 C29 C30 C31 -67.5(5) . . . . ?
C21 C29 C30 C31 114.8(4) . . . . ?
C28 C29 C30 C32 57.3(5) . . . . ?
C21 C29 C30 C32 -120.4(4) . . . . ?
Cl4 Al1 O1 Ti1 159.4(3) . . . . ?
Cl3 Al1 O1 Ti1 -78.0(4) . . . . ?
Cl5 Al1 O1 Ti1 39.4(4) . . . . ?
N1 Ti1 O1 Al1 15.3(4) . . . . ?
N3 Ti1 O1 Al1 87.4(4) . . . . ?
N2 Ti1 O1 Al1 -57.6(4) . . . . ?
Cl2 Ti1 O1 Al1 -165.4(4) . . . . ?
Cl1 Ti1 O1 Al1 3.4(8) . . . . ?
