#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/64/7026427.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_7026427
loop_
_publ_author_name
'Panda, Manas K.'
'Kaur, Sukhdeep'
'Reddy, Annapureddy Rajasekhar'
'Shaikh, Mobin M.'
'Butcher, Ray J.'
'Gupta, Virendrakumar'
'Ghosh, Prasenjit'
_publ_section_title
;
 Titanium isopropoxide complexes of a series of sterically demanding
 aryloxo based [N2O2]2- ligands as precatalysts for ethylene
 polymerization.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11060
_journal_page_last               11068
_journal_paper_doi               10.1039/c0dt00407c
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C55 H71 Cl2 N2 O4 Ti'
_chemical_formula_weight         942.94
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.17(3)
_cell_angle_beta                 102.22(3)
_cell_angle_gamma                110.10(3)
_cell_formula_units_Z            2
_cell_length_a                   12.046(4)
_cell_length_b                   13.411(5)
_cell_length_c                   17.802(6)
_cell_measurement_reflns_used    1498
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.0113
_cell_measurement_theta_min      2.9483
_cell_volume                     2597.7(17)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1056
_diffrn_reflns_av_sigmaI/netI    0.2319
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18346
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.9546
_exptl_absorpt_correction_T_min  0.9315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.694
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     589
_refine_ls_number_reflns         9114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.988
_refine_ls_R_factor_all          0.2158
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0508P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1803
_reflns_number_gt                4175
_reflns_number_total             9114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00407c.txt
_cod_data_source_block           pg232
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2597.8(15)
_cod_database_code               7026427
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
Ti1 Ti 0.79104(9) 0.18710(9) 0.77824(6) 0.0236(3) Uani 1 1 d .
Cl1 Cl 0.67273(16) 0.80376(15) 0.93246(13) 0.0714(7) Uani 1 1 d .
Cl2 Cl 0.7369(2) 0.40117(17) 0.30472(10) 0.0685(7) Uani 1 1 d .
O1 O 0.9545(3) 0.2701(3) 0.7776(2) 0.0251(10) Uani 1 1 d .
O2 O 0.6231(3) 0.1385(3) 0.7745(2) 0.0222(10) Uani 1 1 d .
O3 O 0.8336(3) 0.1724(3) 0.8793(2) 0.0311(11) Uani 1 1 d .
O4 O 0.7874(3) 0.0683(3) 0.7208(2) 0.0316(11) Uani 1 1 d .
N1 N 0.7967(4) 0.3639(4) 0.8139(3) 0.0216(12) Uani 1 1 d .
N2 N 0.7151(4) 0.2359(4) 0.6573(2) 0.0237(12) Uani 1 1 d .
C1 C 1.0489(5) 0.3614(5) 0.8107(3) 0.0224(15) Uani 1 1 d .
C2 C 1.1680(5) 0.3788(5) 0.8030(3) 0.0229(15) Uani 1 1 d .
C3 C 1.2595(5) 0.4771(5) 0.8382(3) 0.0246(15) Uani 1 1 d .
H3 H 1.3403 0.4875 0.8351 0.029 Uiso 1 1 calc R
C4 C 1.2416(5) 0.5623(5) 0.8781(3) 0.0264(16) Uani 1 1 d .
C5 C 1.1255(5) 0.5425(5) 0.8849(3) 0.0272(16) Uani 1 1 d .
H5 H 1.1094 0.5989 0.9111 0.033 Uiso 1 1 calc R
C6 C 1.0294(5) 0.4432(5) 0.8552(3) 0.0203(14) Uani 1 1 d .
C7 C 1.1952(5) 0.2897(5) 0.7583(4) 0.0298(16) Uani 1 1 d .
C8 C 1.1193(5) 0.2576(5) 0.6719(3) 0.0402(18) Uani 1 1 d .
H8A H 1.1307 0.3226 0.6484 0.060 Uiso 1 1 calc R
H8B H 1.0325 0.2212 0.6694 0.060 Uiso 1 1 calc R
H8C H 1.1469 0.2088 0.6431 0.060 Uiso 1 1 calc R
C9 C 1.1596(5) 0.1885(5) 0.7951(4) 0.0372(18) Uani 1 1 d .
H9A H 1.1750 0.1314 0.7657 0.056 Uiso 1 1 calc R
H9B H 1.0725 0.1643 0.7938 0.056 Uiso 1 1 calc R
H9C H 1.2085 0.2050 0.8494 0.056 Uiso 1 1 calc R
C10 C 1.3280(5) 0.3222(5) 0.7590(4) 0.0402(18) Uani 1 1 d .
H10A H 1.3780 0.3414 0.8131 0.060 Uiso 1 1 calc R
H10B H 1.3519 0.3845 0.7328 0.060 Uiso 1 1 calc R
H10C H 1.3406 0.2619 0.7316 0.060 Uiso 1 1 calc R
C11 C 1.3454(5) 0.6698(5) 0.9128(4) 0.0427(19) Uani 1 1 d .
H11A H 1.4047 0.6604 0.9557 0.064 Uiso 1 1 calc R
H11B H 1.3127 0.7214 0.9325 0.064 Uiso 1 1 calc R
H11C H 1.3858 0.6971 0.8724 0.064 Uiso 1 1 calc R
C12 C 0.9108(5) 0.4265(5) 0.8762(3) 0.0255(15) Uani 1 1 d .
H12A H 0.9099 0.3892 0.9217 0.031 Uiso 1 1 calc R
H12B H 0.9089 0.4982 0.8930 0.031 Uiso 1 1 calc R
C13 C 0.6918(5) 0.3663(5) 0.8465(3) 0.0294(16) Uani 1 1 d .
H13A H 0.6148 0.3193 0.8079 0.035 Uiso 1 1 calc R
H13B H 0.6964 0.3333 0.8941 0.035 Uiso 1 1 calc R
C14 C 0.6824(5) 0.4737(5) 0.8673(3) 0.0257(15) Uani 1 1 d .
C15 C 0.7346(5) 0.5321(5) 0.9433(3) 0.0354(18) Uani 1 1 d .
H15 H 0.7745 0.5027 0.9820 0.042 Uiso 1 1 calc R
C16 C 0.7291(5) 0.6324(6) 0.9632(4) 0.042(2) Uani 1 1 d .
H16 H 0.7647 0.6711 1.0152 0.051 Uiso 1 1 calc R
C17 C 0.6720(6) 0.6751(6) 0.9073(4) 0.0418(19) Uani 1 1 d .
C18 C 0.6189(5) 0.6185(6) 0.8330(4) 0.0400(19) Uani 1 1 d .
H18 H 0.5786 0.6484 0.7948 0.048 Uiso 1 1 calc R
C19 C 0.6232(5) 0.5181(5) 0.8127(3) 0.0314(17) Uani 1 1 d .
H19 H 0.5851 0.4794 0.7608 0.038 Uiso 1 1 calc R
C20 C 0.7963(5) 0.4133(5) 0.7431(3) 0.0292(16) Uani 1 1 d .
H20A H 0.8765 0.4297 0.7310 0.035 Uiso 1 1 calc R
H20B H 0.7834 0.4819 0.7526 0.035 Uiso 1 1 calc R
C21 C 0.6951(5) 0.3372(5) 0.6740(3) 0.0238(15) Uani 1 1 d .
H21A H 0.6148 0.3212 0.6860 0.029 Uiso 1 1 calc R
H21B H 0.6941 0.3724 0.6275 0.029 Uiso 1 1 calc R
C22 C 0.8098(5) 0.2487(5) 0.6122(3) 0.0263(16) Uani 1 1 d .
H22A H 0.8888 0.3010 0.6458 0.032 Uiso 1 1 calc R
H22B H 0.8192 0.1785 0.6031 0.032 Uiso 1 1 calc R
C23 C 0.7880(5) 0.2851(5) 0.5351(3) 0.0224(15) Uani 1 1 d .
C24 C 0.8415(5) 0.3932(5) 0.5315(4) 0.0338(17) Uani 1 1 d .
H24 H 0.8900 0.4434 0.5779 0.041 Uiso 1 1 calc R
C25 C 0.8252(6) 0.4291(6) 0.4609(4) 0.0406(18) Uani 1 1 d .
H25 H 0.8617 0.5037 0.4593 0.049 Uiso 1 1 calc R
C26 C 0.7563(6) 0.3570(6) 0.3930(4) 0.0390(18) Uani 1 1 d .
C27 C 0.7031(6) 0.2493(6) 0.3951(4) 0.0394(19) Uani 1 1 d .
H27 H 0.6550 0.1994 0.3485 0.047 Uiso 1 1 calc R
C28 C 0.7204(5) 0.2142(5) 0.4659(3) 0.0296(16) Uani 1 1 d .
H28 H 0.6848 0.1393 0.4670 0.035 Uiso 1 1 calc R
C29 C 0.5992(5) 0.1494(5) 0.6097(3) 0.0280(16) Uani 1 1 d .
H29A H 0.6181 0.0856 0.5941 0.034 Uiso 1 1 calc R
H29B H 0.5713 0.1748 0.5612 0.034 Uiso 1 1 calc R
C30 C 0.4931(5) 0.1130(4) 0.6472(3) 0.0232(15) Uani 1 1 d .
C31 C 0.3762(5) 0.0807(5) 0.5992(3) 0.0262(16) Uani 1 1 d .
H31 H 0.3661 0.0938 0.5471 0.031 Uiso 1 1 calc R
C32 C 0.2729(5) 0.0295(5) 0.6245(3) 0.0276(16) Uani 1 1 d .
C33 C 0.2947(5) 0.0134(4) 0.7005(3) 0.0222(15) Uani 1 1 d .
H33 H 0.2256 -0.0246 0.7182 0.027 Uiso 1 1 calc R
C34 C 0.4090(5) 0.0478(4) 0.7538(3) 0.0224(15) Uani 1 1 d .
C35 C 0.5116(5) 0.1017(4) 0.7259(3) 0.0221(15) Uani 1 1 d .
C36 C 0.4267(5) 0.0250(5) 0.8386(3) 0.0249(15) Uani 1 1 d .
C37 C 0.3043(5) -0.0382(5) 0.8549(3) 0.0381(17) Uani 1 1 d .
H37A H 0.2552 0.0069 0.8537 0.057 Uiso 1 1 calc R
H37B H 0.3193 -0.0586 0.9065 0.057 Uiso 1 1 calc R
H37C H 0.2601 -0.1033 0.8150 0.057 Uiso 1 1 calc R
C38 C 0.5052(6) -0.0440(5) 0.8513(4) 0.0392(18) Uani 1 1 d .
H38A H 0.5047 -0.0682 0.9016 0.059 Uiso 1 1 calc R
H38B H 0.5895 -0.0011 0.8512 0.059 Uiso 1 1 calc R
H38C H 0.4718 -0.1070 0.8092 0.059 Uiso 1 1 calc R
C39 C 0.4891(5) 0.1295(5) 0.8991(3) 0.0373(18) Uani 1 1 d .
H39A H 0.4452 0.1781 0.8879 0.056 Uiso 1 1 calc R
H39B H 0.5740 0.1645 0.8967 0.056 Uiso 1 1 calc R
H39C H 0.4880 0.1126 0.9515 0.056 Uiso 1 1 calc R
C40 C 0.1465(5) -0.0103(5) 0.5701(3) 0.0401(19) Uani 1 1 d .
H40A H 0.1344 -0.0741 0.5331 0.060 Uiso 1 1 calc R
H40B H 0.1371 0.0466 0.5413 0.060 Uiso 1 1 calc R
H40C H 0.0855 -0.0291 0.6005 0.060 Uiso 1 1 calc R
C41 C 0.9385(6) 0.1681(5) 0.9308(3) 0.0349(17) Uani 1 1 d .
H41 H 1.0125 0.2256 0.9236 0.042 Uiso 1 1 calc R
C42 C 0.9494(6) 0.0596(5) 0.9115(4) 0.0465(19) Uani 1 1 d .
H42A H 0.8778 0.0021 0.9185 0.070 Uiso 1 1 calc R
H42B H 1.0238 0.0589 0.9464 0.070 Uiso 1 1 calc R
H42C H 0.9535 0.0480 0.8572 0.070 Uiso 1 1 calc R
C43 C 0.9335(7) 0.1904(6) 1.0144(4) 0.062(2) Uani 1 1 d .
H43A H 0.9327 0.2629 1.0261 0.093 Uiso 1 1 calc R
H43B H 1.0055 0.1857 1.0494 0.093 Uiso 1 1 calc R
H43C H 0.8591 0.1370 1.0219 0.093 Uiso 1 1 calc R
C48 C 0.4488(9) 0.5092(12) 0.5614(6) 0.105(5) Uani 1 1 d .
H48 H 0.4132 0.5152 0.6036 0.127 Uiso 1 1 calc R
C47 C 0.4676(9) 0.4181(10) 0.5399(6) 0.109(4) Uani 1 1 d .
H47 H 0.4455 0.3604 0.5680 0.131 Uiso 1 1 calc R
C49 C 0.4823(9) 0.5933(9) 0.5210(7) 0.099(5) Uani 1 1 d .
H49 H 0.4707 0.6583 0.5353 0.119 Uiso 1 1 calc R
C44 C 0.7670(6) -0.0414(5) 0.6995(4) 0.047(2) Uani 1 1 d .
H44 H 0.7980 -0.0652 0.7486 0.056 Uiso 1 1 calc R
C45 C 0.8435(8) -0.0534(6) 0.6470(5) 0.089(3) Uani 1 1 d .
H45A H 0.8186 -0.0287 0.5984 0.134 Uiso 1 1 calc R
H45B H 0.8329 -0.1294 0.6354 0.134 Uiso 1 1 calc R
H45C H 0.9297 -0.0100 0.6726 0.134 Uiso 1 1 calc R
C46 C 0.6385(6) -0.1101(6) 0.6705(5) 0.083(3) Uani 1 1 d .
H46A H 0.5943 -0.0989 0.7088 0.125 Uiso 1 1 calc R
H46B H 0.6304 -0.1858 0.6621 0.125 Uiso 1 1 calc R
H46C H 0.6042 -0.0919 0.6210 0.125 Uiso 1 1 calc R
C111 C 0.8708(8) 0.7129(6) 0.7488(5) 0.065(2) Uani 1 1 d .
H111 H 0.8397 0.7216 0.7928 0.078 Uiso 1 1 calc R
C222 C 0.9929(7) 0.7461(6) 0.7578(5) 0.064(2) Uani 1 1 d .
H222 H 1.0483 0.7778 0.8078 0.076 Uiso 1 1 calc R
C333 C 1.0353(7) 0.7333(6) 0.6936(5) 0.069(3) Uani 1 1 d .
H333 H 1.1209 0.7553 0.6993 0.082 Uiso 1 1 calc R
C444 C 0.9574(8) 0.6900(6) 0.6225(5) 0.072(3) Uani 1 1 d .
H444 H 0.9888 0.6849 0.5782 0.086 Uiso 1 1 calc R
C555 C 0.8328(8) 0.6529(6) 0.6131(5) 0.063(3) Uani 1 1 d .
H555 H 0.7773 0.6186 0.5636 0.076 Uiso 1 1 calc R
C666 C 0.7920(7) 0.6672(6) 0.6771(5) 0.064(2) Uani 1 1 d .
H666 H 0.7064 0.6446 0.6718 0.077 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 '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
O4 Ti1 O3 106.09(18) . .
O4 Ti1 O2 97.30(16) . .
O3 Ti1 O2 92.86(17) . .
O4 Ti1 O1 93.79(17) . .
O3 Ti1 O1 93.72(17) . .
O2 Ti1 O1 165.01(16) . .
O4 Ti1 N1 160.92(18) . .
O3 Ti1 N1 92.29(16) . .
O2 Ti1 N1 86.62(15) . .
O1 Ti1 N1 79.68(16) . .
O4 Ti1 N2 86.79(17) . .
O3 Ti1 N2 166.17(16) . .
O2 Ti1 N2 80.26(16) . .
O1 Ti1 N2 90.35(17) . .
N1 Ti1 N2 75.43(15) . .
C1 O1 Ti1 143.3(3) . .
C35 O2 Ti1 143.3(4) . .
C41 O3 Ti1 136.1(4) . .
C44 O4 Ti1 157.7(4) . .
C20 N1 C12 110.3(4) . .
C20 N1 C13 110.6(4) . .
C12 N1 C13 106.5(4) . .
C20 N1 Ti1 106.8(3) . .
C12 N1 Ti1 109.2(3) . .
C13 N1 Ti1 113.5(3) . .
C21 N2 C29 110.2(4) . .
C21 N2 C22 111.7(5) . .
C29 N2 C22 107.6(4) . .
C21 N2 Ti1 108.9(3) . .
C29 N2 Ti1 111.7(4) . .
C22 N2 Ti1 106.8(3) . .
O1 C1 C6 118.9(5) . .
O1 C1 C2 122.2(5) . .
C6 C1 C2 118.9(5) . .
C3 C2 C1 117.8(5) . .
C3 C2 C7 121.3(5) . .
C1 C2 C7 120.8(5) . .
C2 C3 C4 124.6(5) . .
C2 C3 H3 117.7 . .
C4 C3 H3 117.7 . .
C5 C4 C3 116.0(5) . .
C5 C4 C11 122.1(5) . .
C3 C4 C11 121.9(5) . .
C4 C5 C6 122.9(5) . .
C4 C5 H5 118.5 . .
C6 C5 H5 118.5 . .
C5 C6 C1 119.4(5) . .
C5 C6 C12 117.8(5) . .
C1 C6 C12 122.7(5) . .
C10 C7 C9 107.8(5) . .
C10 C7 C2 112.9(5) . .
C9 C7 C2 109.6(5) . .
C10 C7 C8 107.8(5) . .
C9 C7 C8 107.2(5) . .
C2 C7 C8 111.3(5) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C4 C11 H11A 109.5 . .
C4 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C4 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 C6 116.5(4) . .
N1 C12 H12A 108.2 . .
C6 C12 H12A 108.2 . .
N1 C12 H12B 108.2 . .
C6 C12 H12B 108.2 . .
H12A C12 H12B 107.3 . .
C14 C13 N1 118.1(5) . .
C14 C13 H13A 107.8 . .
N1 C13 H13A 107.8 . .
C14 C13 H13B 107.8 . .
N1 C13 H13B 107.8 . .
H13A C13 H13B 107.1 . .
C19 C14 C15 117.9(6) . .
C19 C14 C13 121.8(5) . .
C15 C14 C13 120.3(6) . .
C16 C15 C14 121.2(6) . .
C16 C15 H15 119.4 . .
C14 C15 H15 119.4 . .
C17 C16 C15 119.4(6) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C18 C17 C16 120.2(6) . .
C18 C17 Cl1 121.1(6) . .
C16 C17 Cl1 118.6(5) . .
C17 C18 C19 120.8(6) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C14 C19 C18 120.5(6) . .
C14 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
N1 C20 C21 110.5(5) . .
N1 C20 H20A 109.6 . .
C21 C20 H20A 109.6 . .
N1 C20 H20B 109.6 . .
C21 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
N2 C21 C20 110.4(4) . .
N2 C21 H21A 109.6 . .
C20 C21 H21A 109.6 . .
N2 C21 H21B 109.6 . .
C20 C21 H21B 109.6 . .
H21A C21 H21B 108.1 . .
C23 C22 N2 117.9(4) . .
C23 C22 H22A 107.8 . .
N2 C22 H22A 107.8 . .
C23 C22 H22B 107.8 . .
N2 C22 H22B 107.8 . .
H22A C22 H22B 107.2 . .
C24 C23 C28 117.8(6) . .
C24 C23 C22 119.3(5) . .
C28 C23 C22 122.8(6) . .
C23 C24 C25 120.8(6) . .
C23 C24 H24 119.6 . .
C25 C24 H24 119.6 . .
C26 C25 C24 120.2(7) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C27 C26 C25 120.1(7) . .
C27 C26 Cl2 119.5(5) . .
C25 C26 Cl2 120.4(6) . .
C26 C27 C28 119.3(6) . .
C26 C27 H27 120.4 . .
C28 C27 H27 120.4 . .
C27 C28 C23 121.8(6) . .
C27 C28 H28 119.1 . .
C23 C28 H28 119.1 . .
N2 C29 C30 117.3(4) . .
N2 C29 H29A 108.0 . .
C30 C29 H29A 108.0 . .
N2 C29 H29B 108.0 . .
C30 C29 H29B 108.0 . .
H29A C29 H29B 107.2 . .
C31 C30 C35 120.6(6) . .
C31 C30 C29 117.5(5) . .
C35 C30 C29 121.5(5) . .
C30 C31 C32 122.2(6) . .
C30 C31 H31 118.9 . .
C32 C31 H31 118.9 . .
C33 C32 C31 115.6(5) . .
C33 C32 C40 122.8(6) . .
C31 C32 C40 121.5(6) . .
C32 C33 C34 125.9(6) . .
C32 C33 H33 117.1 . .
C34 C33 H33 117.1 . .
C33 C34 C35 116.5(5) . .
C33 C34 C36 123.0(5) . .
C35 C34 C36 120.5(5) . .
O2 C35 C30 121.6(5) . .
O2 C35 C34 119.4(5) . .
C30 C35 C34 119.0(5) . .
C37 C36 C39 107.8(5) . .
C37 C36 C38 106.9(5) . .
C39 C36 C38 108.5(5) . .
C37 C36 C34 111.6(4) . .
C39 C36 C34 111.8(5) . .
C38 C36 C34 110.0(5) . .
C36 C37 H37A 109.5 . .
C36 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C36 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C36 C38 H38A 109.5 . .
C36 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C36 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C36 C39 H39A 109.5 . .
C36 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C36 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C32 C40 H40A 109.5 . .
C32 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C32 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O3 C41 C43 110.2(5) . .
O3 C41 C42 110.5(4) . .
C43 C41 C42 111.4(6) . .
O3 C41 H41 108.2 . .
C43 C41 H41 108.2 . .
C42 C41 H41 108.2 . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C47 C48 C49 118.8(11) . .
C47 C48 H48 120.6 . .
C49 C48 H48 120.6 . .
C48 C47 C49 121.9(12) . 2_666
C48 C47 H47 119.0 . .
C49 C47 H47 119.0 2_666 .
C47 C49 C48 119.2(10) 2_666 .
C47 C49 H49 120.4 2_666 .
C48 C49 H49 120.4 . .
O4 C44 C46 113.7(5) . .
O4 C44 C45 110.0(6) . .
C46 C44 C45 114.2(6) . .
O4 C44 H44 106.1 . .
C46 C44 H44 106.1 . .
C45 C44 H44 106.1 . .
C44 C45 H45A 109.5 . .
C44 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C44 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C44 C46 H46A 109.5 . .
C44 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C44 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C222 C111 C666 120.3(8) . .
C222 C111 H111 119.8 . .
C666 C111 H111 119.8 . .
C111 C222 C333 118.7(7) . .
C111 C222 H222 120.7 . .
C333 C222 H222 120.7 . .
C444 C333 C222 120.9(8) . .
C444 C333 H333 119.5 . .
C222 C333 H333 119.5 . .
C333 C444 C555 120.7(8) . .
C333 C444 H444 119.6 . .
C555 C444 H444 119.6 . .
C666 C555 C444 117.7(7) . .
C666 C555 H555 121.2 . .
C444 C555 H555 121.2 . .
C555 C666 C111 121.6(8) . .
C555 C666 H666 119.2 . .
C111 C666 H666 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O4 1.796(4) .
Ti1 O3 1.811(4) .
Ti1 O2 1.884(4) .
Ti1 O1 1.903(4) .
Ti1 N1 2.372(5) .
Ti1 N2 2.395(5) .
Cl1 C17 1.739(7) .
Cl2 C26 1.728(7) .
O1 C1 1.331(6) .
O2 C35 1.330(6) .
O3 C41 1.418(6) .
O4 C44 1.407(7) .
N1 C20 1.476(7) .
N1 C12 1.489(6) .
N1 C13 1.506(6) .
N2 C21 1.475(6) .
N2 C29 1.490(6) .
N2 C22 1.501(6) .
C1 C6 1.409(7) .
C1 C2 1.411(7) .
C2 C3 1.380(7) .
C2 C7 1.543(7) .
C3 C4 1.393(7) .
C3 H3 0.9500 .
C4 C5 1.366(7) .
C4 C11 1.515(7) .
C5 C6 1.396(7) .
C5 H5 0.9500 .
C6 C12 1.502(7) .
C7 C10 1.503(7) .
C7 C9 1.527(8) .
C7 C8 1.550(7) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.503(8) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C19 1.382(8) .
C14 C15 1.397(7) .
C15 C16 1.386(8) .
C15 H15 0.9500 .
C16 C17 1.370(9) .
C16 H16 0.9500 .
C17 C18 1.364(8) .
C18 C19 1.384(8) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 C21 1.524(7) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.499(7) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.384(8) .
C23 C28 1.385(7) .
C24 C25 1.385(8) .
C24 H24 0.9500 .
C25 C26 1.377(8) .
C25 H25 0.9500 .
C26 C27 1.371(9) .
C27 C28 1.384(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.520(7) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.381(7) .
C30 C35 1.402(8) .
C31 C32 1.389(8) .
C31 H31 0.9500 .
C32 C33 1.374(7) .
C32 C40 1.505(7) .
C33 C34 1.394(7) .
C33 H33 0.9500 .
C34 C35 1.417(8) .
C34 C36 1.551(8) .
C36 C37 1.531(8) .
C36 C39 1.534(7) .
C36 C38 1.534(8) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 C43 1.509(8) .
C41 C42 1.520(8) .
C41 H41 1.0000 .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C48 C47 1.354(12) .
C48 C49 1.382(15) .
C48 H48 0.9500 .
C47 C49 1.369(13) 2_666
C47 H47 0.9500 .
C49 C47 1.369(13) 2_666
C49 H49 0.9500 .
C44 C46 1.451(8) .
C44 C45 1.480(9) .
C44 H44 1.0000 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C111 C222 1.351(9) .
C111 C666 1.361(9) .
C111 H111 0.9500 .
C222 C333 1.367(9) .
C222 H222 0.9500 .
C333 C444 1.346(9) .
C333 H333 0.9500 .
C444 C555 1.377(10) .
C444 H444 0.9500 .
C555 C666 1.356(10) .
C555 H555 0.9500 .
C666 H666 0.9500 .
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_4
O4 Ti1 O1 C1 -167.0(6) .
O3 Ti1 O1 C1 -60.6(6) .
O2 Ti1 O1 C1 55.2(10) .
N1 Ti1 O1 C1 31.0(6) .
N2 Ti1 O1 C1 106.1(6) .
O4 Ti1 O2 C35 -57.4(6) .
O3 Ti1 O2 C35 -164.0(6) .
O1 Ti1 O2 C35 80.0(8) .
N1 Ti1 O2 C35 103.8(6) .
N2 Ti1 O2 C35 28.0(6) .
O4 Ti1 O3 C41 65.4(5) .
O2 Ti1 O3 C41 163.9(5) .
O1 Ti1 O3 C41 -29.6(5) .
N1 Ti1 O3 C41 -109.4(5) .
N2 Ti1 O3 C41 -136.5(7) .
O3 Ti1 O4 C44 36.5(10) .
O2 Ti1 O4 C44 -58.6(10) .
O1 Ti1 O4 C44 131.5(10) .
N1 Ti1 O4 C44 -159.5(9) .
N2 Ti1 O4 C44 -138.4(10) .
O4 Ti1 N1 C20 1.0(7) .
O3 Ti1 N1 C20 165.7(3) .
O2 Ti1 N1 C20 -101.6(3) .
O1 Ti1 N1 C20 72.3(3) .
N2 Ti1 N1 C20 -20.8(3) .
O4 Ti1 N1 C12 -118.2(5) .
O3 Ti1 N1 C12 46.4(4) .
O2 Ti1 N1 C12 139.1(4) .
O1 Ti1 N1 C12 -47.0(3) .
N2 Ti1 N1 C12 -140.0(4) .
O4 Ti1 N1 C13 123.2(5) .
O3 Ti1 N1 C13 -72.2(4) .
O2 Ti1 N1 C13 20.6(3) .
O1 Ti1 N1 C13 -165.5(4) .
N2 Ti1 N1 C13 101.4(4) .
O4 Ti1 N2 C21 177.5(4) .
O3 Ti1 N2 C21 18.6(9) .
O2 Ti1 N2 C21 79.5(3) .
O1 Ti1 N2 C21 -88.7(3) .
N1 Ti1 N2 C21 -9.5(3) .
O4 Ti1 N2 C29 55.7(3) .
O3 Ti1 N2 C29 -103.3(7) .
O2 Ti1 N2 C29 -42.3(3) .
O1 Ti1 N2 C29 149.5(3) .
N1 Ti1 N2 C29 -131.3(3) .
O4 Ti1 N2 C22 -61.7(3) .
O3 Ti1 N2 C22 139.3(7) .
O2 Ti1 N2 C22 -159.7(3) .
O1 Ti1 N2 C22 32.0(3) .
N1 Ti1 N2 C22 111.3(3) .
Ti1 O1 C1 C6 -15.2(9) .
Ti1 O1 C1 C2 164.5(4) .
O1 C1 C2 C3 178.7(5) .
C6 C1 C2 C3 -1.6(8) .
O1 C1 C2 C7 -2.7(8) .
C6 C1 C2 C7 177.1(5) .
C1 C2 C3 C4 -2.8(8) .
C7 C2 C3 C4 178.5(6) .
C2 C3 C4 C5 3.2(9) .
C2 C3 C4 C11 -177.5(6) .
C3 C4 C5 C6 0.9(8) .
C11 C4 C5 C6 -178.4(5) .
C4 C5 C6 C1 -5.1(8) .
C4 C5 C6 C12 171.4(5) .
O1 C1 C6 C5 -174.9(5) .
C2 C1 C6 C5 5.4(8) .
O1 C1 C6 C12 8.8(8) .
C2 C1 C6 C12 -171.0(5) .
C3 C2 C7 C10 0.7(8) .
C1 C2 C7 C10 -177.9(5) .
C3 C2 C7 C9 120.9(6) .
C1 C2 C7 C9 -57.7(7) .
C3 C2 C7 C8 -120.7(6) .
C1 C2 C7 C8 60.7(7) .
C20 N1 C12 C6 -55.2(6) .
C13 N1 C12 C6 -175.3(5) .
Ti1 N1 C12 C6 61.9(6) .
C5 C6 C12 N1 142.3(5) .
C1 C6 C12 N1 -41.3(8) .
C20 N1 C13 C14 -56.9(6) .
C12 N1 C13 C14 62.9(6) .
Ti1 N1 C13 C14 -176.9(4) .
N1 C13 C14 C19 86.5(7) .
N1 C13 C14 C15 -93.2(7) .
C19 C14 C15 C16 -1.1(9) .
C13 C14 C15 C16 178.6(6) .
C14 C15 C16 C17 -0.3(10) .
C15 C16 C17 C18 1.3(10) .
C15 C16 C17 Cl1 -176.9(5) .
C16 C17 C18 C19 -0.9(10) .
Cl1 C17 C18 C19 177.3(5) .
C15 C14 C19 C18 1.5(9) .
C13 C14 C19 C18 -178.2(6) .
C17 C18 C19 C14 -0.6(10) .
C12 N1 C20 C21 167.5(4) .
C13 N1 C20 C21 -74.9(5) .
Ti1 N1 C20 C21 49.0(5) .
C29 N2 C21 C20 161.0(4) .
C22 N2 C21 C20 -79.4(5) .
Ti1 N2 C21 C20 38.3(5) .
N1 C20 C21 N2 -61.2(6) .
C21 N2 C22 C23 -58.0(6) .
C29 N2 C22 C23 63.1(6) .
Ti1 N2 C22 C23 -176.9(4) .
N2 C22 C23 C24 96.6(6) .
N2 C22 C23 C28 -86.3(7) .
C28 C23 C24 C25 1.5(8) .
C22 C23 C24 C25 178.7(5) .
C23 C24 C25 C26 -0.7(9) .
C24 C25 C26 C27 0.2(9) .
C24 C25 C26 Cl2 -179.4(4) .
C25 C26 C27 C28 -0.5(9) .
Cl2 C26 C27 C28 179.1(4) .
C26 C27 C28 C23 1.3(9) .
C24 C23 C28 C27 -1.7(8) .
C22 C23 C28 C27 -178.9(5) .
C21 N2 C29 C30 -64.6(7) .
C22 N2 C29 C30 173.4(5) .
Ti1 N2 C29 C30 56.5(6) .
N2 C29 C30 C31 147.0(5) .
N2 C29 C30 C35 -39.6(8) .
C35 C30 C31 C32 -4.3(8) .
C29 C30 C31 C32 169.2(5) .
C30 C31 C32 C33 0.1(8) .
C30 C31 C32 C40 -176.8(5) .
C31 C32 C33 C34 3.0(8) .
C40 C32 C33 C34 179.9(5) .
C32 C33 C34 C35 -1.8(8) .
C32 C33 C34 C36 -179.0(5) .
Ti1 O2 C35 C30 -16.1(9) .
Ti1 O2 C35 C34 162.8(4) .
C31 C30 C35 O2 -175.6(5) .
C29 C30 C35 O2 11.2(8) .
C31 C30 C35 C34 5.5(8) .
C29 C30 C35 C34 -167.7(5) .
C33 C34 C35 O2 178.6(4) .
C36 C34 C35 O2 -4.1(8) .
C33 C34 C35 C30 -2.5(8) .
C36 C34 C35 C30 174.8(5) .
C33 C34 C36 C37 -0.3(7) .
C35 C34 C36 C37 -177.4(5) .
C33 C34 C36 C39 -121.2(5) .
C35 C34 C36 C39 61.7(7) .
C33 C34 C36 C38 118.2(6) .
C35 C34 C36 C38 -59.0(7) .
Ti1 O3 C41 C43 161.8(4) .
Ti1 O3 C41 C42 -74.6(7) .
C49 C48 C47 C49 -0.6(16) 2_666
C47 C48 C49 C47 0.6(16) 2_666
Ti1 O4 C44 C46 72.9(12) .
Ti1 O4 C44 C45 -157.6(8) .
C666 C111 C222 C333 0.4(13) .
C111 C222 C333 C444 1.0(13) .
C222 C333 C444 C555 -3.0(13) .
C333 C444 C555 C666 3.6(13) .
C444 C555 C666 C111 -2.3(12) .
C222 C111 C666 C555 0.3(13) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139162156
