#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:26:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179970 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/64/7026429.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_7026429
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_moiety
;
C52 H70 Cl2 N2 O4 Ti, 1.17(C7 H8), 0.83(C6 H6)
;
_chemical_formula_sum            'C65.17 H84.35 Cl2 N2 O4 Ti'
_chemical_formula_weight         1078.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 117.09(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.794(5)
_cell_length_b                   20.558(3)
_cell_length_c                   15.600(3)
_cell_measurement_reflns_used    2857
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6133
_cell_measurement_theta_min      2.9653
_cell_volume                     6223(3)
_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  'SHELXLTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.909
_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  0.0677
_diffrn_reflns_av_sigmaI/netI    0.1619
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30359
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.64
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9607
_exptl_absorpt_correction_T_min  0.9407
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2310
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.544
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.840
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     378
_refine_ls_number_reflns         10357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0629P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1265
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                4430
_reflns_number_total             10357
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c0dt00407c.txt
_cod_data_source_block           pg250
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        6223(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7026429
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.5000 0.18945(2) 0.7500 0.02030(11) Uani 1 2 d S . .
Cl1 Cl 0.16740(3) 0.49191(3) 0.65146(5) 0.0611(2) Uani 1 1 d . . .
O1 O 0.49527(5) 0.19843(6) 0.62684(8) 0.0228(3) Uani 1 1 d . . .
O2 O 0.42395(5) 0.13781(6) 0.70985(8) 0.0264(3) Uani 1 1 d . . .
N1 N 0.42627(6) 0.28312(7) 0.69306(10) 0.0213(3) Uani 1 1 d . . .
C1 C 0.46082(8) 0.22460(8) 0.53852(12) 0.0224(4) Uani 1 1 d . . .
C2 C 0.47938(8) 0.20984(9) 0.46459(13) 0.0266(4) Uani 1 1 d . . .
C3 C 0.44235(9) 0.24140(10) 0.37628(14) 0.0342(5) Uani 1 1 d . . .
H3A H 0.4547 0.2326 0.3263 0.041 Uiso 1 1 calc R . .
C4 C 0.38860(9) 0.28485(10) 0.35681(13) 0.0315(5) Uani 1 1 d . . .
C5 C 0.37103(8) 0.29652(9) 0.43012(13) 0.0260(4) Uani 1 1 d . . .
H5A H 0.3347 0.3261 0.4191 0.031 Uiso 1 1 calc R . .
C6 C 0.40488(8) 0.26628(8) 0.51974(12) 0.0223(4) Uani 1 1 d . . .
C7 C 0.37527(8) 0.27364(9) 0.59002(12) 0.0250(4) Uani 1 1 d . . .
H7A H 0.3271 0.2723 0.5698 0.030 Uiso 1 1 calc R . .
C8 C 0.46808(8) 0.34193(8) 0.70190(13) 0.0252(4) Uani 1 1 d . . .
H8A H 0.4404 0.3814 0.6962 0.030 Uiso 1 1 calc R . .
H8B H 0.4816 0.3426 0.6493 0.030 Uiso 1 1 calc R . .
C9 C 0.53473(8) 0.15840(9) 0.47867(13) 0.0286(4) Uani 1 1 d . . .
C10 C 0.51162(10) 0.09243(10) 0.49963(17) 0.0426(6) Uani 1 1 d . . .
H10A H 0.5449 0.0589 0.5041 0.064 Uiso 1 1 calc R . .
H10B H 0.4661 0.0814 0.4475 0.064 Uiso 1 1 calc R . .
H10C H 0.5090 0.0948 0.5607 0.064 Uiso 1 1 calc R . .
C11 C 0.60445(9) 0.17540(11) 0.56301(17) 0.0481(7) Uani 1 1 d . . .
H11A H 0.6389 0.1433 0.5671 0.072 Uiso 1 1 calc R . .
H11B H 0.6004 0.1751 0.6230 0.072 Uiso 1 1 calc R . .
H11C H 0.6187 0.2187 0.5529 0.072 Uiso 1 1 calc R . .
C12 C 0.54478(11) 0.15086(13) 0.38869(16) 0.0585(7) Uani 1 1 d . . .
H12A H 0.5785 0.1163 0.3990 0.088 Uiso 1 1 calc R . .
H12B H 0.5616 0.1919 0.3753 0.088 Uiso 1 1 calc R . .
H12C H 0.5007 0.1395 0.3339 0.088 Uiso 1 1 calc R . .
C13 C 0.35224(10) 0.31746(11) 0.25706(14) 0.0421(6) Uani 1 1 d . . .
C14 C 0.31971(14) 0.26376(15) 0.17965(17) 0.0830(10) Uani 1 1 d . . .
H14A H 0.2929 0.2840 0.1165 0.125 Uiso 1 1 calc R . .
H14B H 0.2894 0.2365 0.1954 0.125 Uiso 1 1 calc R . .
H14C H 0.3563 0.2368 0.1781 0.125 Uiso 1 1 calc R . .
C15 C 0.40264(12) 0.35821(19) 0.2396(2) 0.1125(13) Uani 1 1 d . . .
H15A H 0.4223 0.3915 0.2899 0.169 Uiso 1 1 calc R . .
H15B H 0.3789 0.3793 0.1766 0.169 Uiso 1 1 calc R . .
H15C H 0.4396 0.3304 0.2410 0.169 Uiso 1 1 calc R . .
C16 C 0.29303(10) 0.36050(11) 0.24816(15) 0.0448(6) Uani 1 1 d . . .
H16A H 0.3104 0.3941 0.2981 0.067 Uiso 1 1 calc R . .
H16B H 0.2585 0.3340 0.2560 0.067 Uiso 1 1 calc R . .
H16C H 0.2719 0.3811 0.1846 0.067 Uiso 1 1 calc R . .
C17 C 0.38765(8) 0.28730(9) 0.75173(13) 0.0262(4) Uani 1 1 d . . .
H17A H 0.3971 0.2584 0.8038 0.031 Uiso 1 1 calc R . .
C18 C 0.33299(8) 0.33959(9) 0.72409(12) 0.0240(4) Uani 1 1 d . . .
C19 C 0.26415(8) 0.32395(9) 0.66951(13) 0.0276(5) Uani 1 1 d . . .
H19A H 0.2519 0.2806 0.6470 0.033 Uiso 1 1 calc R . .
C20 C 0.21251(9) 0.37026(10) 0.64691(14) 0.0336(5) Uani 1 1 d . . .
H20A H 0.1654 0.3588 0.6101 0.040 Uiso 1 1 calc R . .
C21 C 0.23093(9) 0.43288(10) 0.67882(14) 0.0350(5) Uani 1 1 d . . .
C22 C 0.29862(9) 0.44993(10) 0.73329(15) 0.0399(6) Uani 1 1 d . . .
H22A H 0.3105 0.4935 0.7549 0.048 Uiso 1 1 calc R . .
C23 C 0.34947(9) 0.40333(9) 0.75655(14) 0.0340(5) Uani 1 1 d . . .
H23A H 0.3963 0.4150 0.7952 0.041 Uiso 1 1 calc R . .
C24 C 0.38371(8) 0.09961(9) 0.62715(14) 0.0323(5) Uani 1 1 d . . .
H24A H 0.3869 0.1188 0.5704 0.039 Uiso 1 1 calc R . .
C25 C 0.30870(9) 0.10158(11) 0.60867(16) 0.0469(6) Uani 1 1 d . . .
H25A H 0.2928 0.1468 0.6004 0.070 Uiso 1 1 calc R . .
H25B H 0.3049 0.0823 0.6635 0.070 Uiso 1 1 calc R . .
H25C H 0.2802 0.0768 0.5502 0.070 Uiso 1 1 calc R . .
C26 C 0.41097(10) 0.03104(10) 0.64202(18) 0.0494(6) Uani 1 1 d . . .
H26A H 0.4590 0.0315 0.6531 0.074 Uiso 1 1 calc R . .
H26B H 0.3831 0.0050 0.5847 0.074 Uiso 1 1 calc R . .
H26C H 0.4086 0.0120 0.6980 0.074 Uiso 1 1 calc R . .
C1S C 0.33500(18) 0.4289(2) 0.9776(2) 0.091(2) Uani 0.584(3) 1 d PG A 1
C2S C 0.3635(2) 0.49095(19) 0.9941(3) 0.103(3) Uani 0.584(3) 1 d PG A 1
H2SA H 0.3354 0.5278 0.9876 0.124 Uiso 0.584(3) 1 calc PR A 1
C3S C 0.4331(2) 0.4991(2) 1.0199(3) 0.138(3) Uani 0.584(3) 1 d PG A 1
H3SA H 0.4525 0.5414 1.0312 0.165 Uiso 0.584(3) 1 calc PR A 1
C4S C 0.47414(19) 0.4451(3) 1.0294(3) 0.121(3) Uani 0.584(3) 1 d PG A 1
H4SA H 0.5217 0.4507 1.0471 0.145 Uiso 0.584(3) 1 calc PR A 1
C5S C 0.4457(2) 0.3831(2) 1.0130(3) 0.140(3) Uani 0.584(3) 1 d PG A 1
H5SA H 0.4737 0.3463 1.0194 0.168 Uiso 0.584(3) 1 calc PR A 1
C6S C 0.3761(2) 0.37501(18) 0.9871(3) 0.114(3) Uani 0.584(3) 1 d PG A 1
H6SA H 0.3566 0.3326 0.9759 0.137 Uiso 0.584(3) 1 calc PR A 1
C7S C 0.2606(5) 0.4146(4) 0.9475(6) 0.151(4) Uani 0.584(3) 1 d P A 1
H7SA H 0.2319 0.4483 0.9027 0.227 Uiso 0.584(3) 1 calc PR A 1
H7SB H 0.2525 0.4142 1.0044 0.227 Uiso 0.584(3) 1 calc PR A 1
H7SC H 0.2487 0.3721 0.9158 0.227 Uiso 0.584(3) 1 calc PR A 1
C1SB C 0.3532(3) 0.4826(3) 1.0336(4) 0.091(3) Uani 0.416(3) 1 d PG A 2
H1SB H 0.3553 0.5256 1.0571 0.110 Uiso 0.416(3) 1 calc PR A 2
C2SB C 0.4130(3) 0.4520(4) 1.0438(5) 0.144(5) Uani 0.416(3) 1 d PG A 2
H2SB H 0.4560 0.4741 1.0742 0.173 Uiso 0.416(3) 1 calc PR A 2
C3SB C 0.4100(5) 0.3891(4) 1.0095(6) 0.126(4) Uani 0.416(3) 1 d PG A 2
H3SB H 0.4509 0.3682 1.0164 0.152 Uiso 0.416(3) 1 calc PR A 2
C4SB C 0.3472(6) 0.3568(3) 0.9650(5) 0.189(6) Uani 0.416(3) 1 d PG A 2
H4SB H 0.3451 0.3138 0.9415 0.227 Uiso 0.416(3) 1 calc PR A 2
C5SB C 0.2874(4) 0.3874(3) 0.9548(5) 0.161(8) Uani 0.416(3) 1 d PG A 2
H5SB H 0.2444 0.3653 0.9244 0.194 Uiso 0.416(3) 1 calc PR A 2
C6SB C 0.2904(3) 0.4503(3) 0.9891(5) 0.132(5) Uani 0.416(3) 1 d PG A 2
H6SB H 0.2495 0.4712 0.9822 0.158 Uiso 0.416(3) 1 calc PR A 2
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
O2 Ti1 O2 108.74(8) . 2_656
O2 Ti1 O1 95.03(6) . .
O2 Ti1 O1 91.51(6) 2_656 .
O2 Ti1 O1 91.51(6) . 2_656
O2 Ti1 O1 95.03(6) 2_656 2_656
O1 Ti1 O1 168.77(7) . 2_656
O2 Ti1 N1 160.72(5) . 2_656
O2 Ti1 N1 89.39(5) 2_656 2_656
O1 Ti1 N1 90.88(5) . 2_656
O1 Ti1 N1 80.09(5) 2_656 2_656
O2 Ti1 N1 89.39(5) . .
O2 Ti1 N1 160.72(5) 2_656 .
O1 Ti1 N1 80.09(5) . .
O1 Ti1 N1 90.88(5) 2_656 .
N1 Ti1 N1 73.55(7) 2_656 .
C1 O1 Ti1 145.99(11) . .
C24 O2 Ti1 136.27(12) . .
C8 N1 C7 109.35(13) . .
C8 N1 C17 112.84(14) . .
C7 N1 C17 108.33(12) . .
C8 N1 Ti1 109.86(9) . .
C7 N1 Ti1 109.75(10) . .
C17 N1 Ti1 106.65(10) . .
O1 C1 C6 118.89(17) . .
O1 C1 C2 120.98(15) . .
C6 C1 C2 120.12(15) . .
C3 C2 C1 116.83(16) . .
C3 C2 C9 121.41(17) . .
C1 C2 C9 121.66(15) . .
C4 C3 C2 124.27(19) . .
C4 C3 H3A 117.9 . .
C2 C3 H3A 117.9 . .
C5 C4 C3 116.97(17) . .
C5 C4 C13 123.43(17) . .
C3 C4 C13 119.61(18) . .
C4 C5 C6 122.17(16) . .
C4 C5 H5A 118.9 . .
C6 C5 H5A 118.9 . .
C5 C6 C1 119.50(17) . .
C5 C6 C7 118.46(15) . .
C1 C6 C7 121.70(15) . .
N1 C7 C6 116.06(13) . .
N1 C7 H7A 122.0 . .
C6 C7 H7A 122.0 . .
N1 C8 C8 109.95(12) . 2_656
N1 C8 H8A 109.7 . .
C8 C8 H8A 109.7 2_656 .
N1 C8 H8B 109.7 . .
C8 C8 H8B 109.7 2_656 .
H8A C8 H8B 108.2 . .
C12 C9 C11 108.19(17) . .
C12 C9 C10 107.78(18) . .
C11 C9 C10 108.22(16) . .
C12 C9 C2 111.69(15) . .
C11 C9 C2 111.83(16) . .
C10 C9 C2 108.99(15) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C15 C13 C16 108.6(2) . .
C15 C13 C4 110.08(17) . .
C16 C13 C4 111.77(18) . .
C15 C13 C14 111.7(2) . .
C16 C13 C14 106.02(17) . .
C4 C13 C14 108.62(19) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C13 C16 H16A 109.5 . .
C13 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C13 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N1 C17 C18 116.98(15) . .
N1 C17 H17A 121.5 . .
C18 C17 H17A 121.5 . .
C19 C18 C23 118.07(16) . .
C19 C18 C17 120.13(16) . .
C23 C18 C17 121.71(15) . .
C18 C19 C20 121.47(17) . .
C18 C19 H19A 119.3 . .
C20 C19 H19A 119.3 . .
C21 C20 C19 118.72(16) . .
C21 C20 H20A 120.6 . .
C19 C20 H20A 120.6 . .
C22 C21 C20 121.27(17) . .
C22 C21 Cl1 118.99(15) . .
C20 C21 Cl1 119.73(14) . .
C21 C22 C23 119.55(18) . .
C21 C22 H22A 120.2 . .
C23 C22 H22A 120.2 . .
C22 C23 C18 120.91(16) . .
C22 C23 H23A 119.5 . .
C18 C23 H23A 119.5 . .
O2 C24 C26 109.90(15) . .
O2 C24 C25 108.78(17) . .
C26 C24 C25 111.57(17) . .
O2 C24 H24A 108.8 . .
C26 C24 H24A 108.8 . .
C25 C24 H24A 108.8 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C2S C1S C6S 120.0 . .
C2S C1S C7S 124.5(4) . .
C6S C1S C7S 115.5(4) . .
C3S C2S C1S 120.0 . .
C3S C2S H2SA 120.0 . .
C1S C2S H2SA 120.0 . .
C2S C3S C4S 120.0 . .
C2S C3S H3SA 120.0 . .
C4S C3S H3SA 120.0 . .
C3S C4S C5S 120.0 . .
C3S C4S H4SA 120.0 . .
C5S C4S H4SA 120.0 . .
C6S C5S C4S 120.0 . .
C6S C5S H5SA 120.0 . .
C4S C5S H5SA 120.0 . .
C5S C6S C1S 120.0 . .
C5S C6S H6SA 120.0 . .
C1S C6S H6SA 120.0 . .
C1S C7S H7SA 109.5 . .
C1S C7S H7SB 109.5 . .
H7SA C7S H7SB 109.5 . .
C1S C7S H7SC 109.5 . .
H7SA C7S H7SC 109.5 . .
H7SB C7S H7SC 109.5 . .
C2SB C1SB C6SB 120.0 . .
C2SB C1SB H1SB 120.0 . .
C6SB C1SB H1SB 120.0 . .
C1SB C2SB C3SB 120.0 . .
C1SB C2SB H2SB 120.0 . .
C3SB C2SB H2SB 120.0 . .
C4SB C3SB C2SB 120.0 . .
C4SB C3SB H3SB 120.0 . .
C2SB C3SB H3SB 120.0 . .
C3SB C4SB C5SB 120.0 . .
C3SB C4SB H4SB 120.0 . .
C5SB C4SB H4SB 120.0 . .
C6SB C5SB C4SB 120.0 . .
C6SB C5SB H5SB 120.0 . .
C4SB C5SB H5SB 120.0 . .
C5SB C6SB C1SB 120.0 . .
C5SB C6SB H6SB 120.0 . .
C1SB C6SB H6SB 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O2 1.8224(12) .
Ti1 O2 1.8224(12) 2_656
Ti1 O1 1.8856(13) .
Ti1 O1 1.8856(13) 2_656
Ti1 N1 2.4040(14) 2_656
Ti1 N1 2.4040(14) .
Cl1 C21 1.7418(19) .
O1 C1 1.345(2) .
O2 C24 1.421(2) .
N1 C8 1.482(2) .
N1 C7 1.493(2) .
N1 C17 1.502(2) .
C1 C6 1.408(2) .
C1 C2 1.418(3) .
C2 C3 1.399(2) .
C2 C9 1.543(2) .
C3 C4 1.392(3) .
C3 H3A 0.9500 .
C4 C5 1.382(3) .
C4 C13 1.541(3) .
C5 C6 1.395(2) .
C5 H5A 0.9500 .
C6 C7 1.512(3) .
C7 H7A 0.9500 .
C8 C8 1.512(3) 2_656
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C12 1.524(3) .
C9 C11 1.530(2) .
C9 C10 1.533(3) .
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 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.502(3) .
C13 C16 1.518(3) .
C13 C14 1.549(3) .
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 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.514(2) .
C17 H17A 0.9500 .
C18 C19 1.384(2) .
C18 C23 1.392(3) .
C19 C20 1.391(2) .
C19 H19A 0.9500 .
C20 C21 1.373(3) .
C20 H20A 0.9500 .
C21 C22 1.371(2) .
C22 C23 1.383(3) .
C22 H22A 0.9500 .
C23 H23A 0.9500 .
C24 C26 1.506(3) .
C24 C25 1.526(3) .
C24 H24A 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C1S C2S 1.3900 .
C1S C6S 1.3900 .
C1S C7S 1.498(10) .
C2S C3S 1.3900 .
C2S H2SA 0.9500 .
C3S C4S 1.3900 .
C3S H3SA 0.9500 .
C4S C5S 1.3900 .
C4S H4SA 0.9500 .
C5S C6S 1.3900 .
C5S H5SA 0.9500 .
C6S H6SA 0.9500 .
C7S H7SA 0.9800 .
C7S H7SB 0.9800 .
C7S H7SC 0.9800 .
C1SB C2SB 1.3900 .
C1SB C6SB 1.3900 .
C1SB H1SB 0.9500 .
C2SB C3SB 1.3900 .
C2SB H2SB 0.9500 .
C3SB C4SB 1.3900 .
C3SB H3SB 0.9500 .
C4SB C5SB 1.3900 .
C4SB H4SB 0.9500 .
C5SB C6SB 1.3900 .
C5SB H5SB 0.9500 .
C6SB H6SB 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_1
_geom_torsion_site_symmetry_4
O2 Ti1 O1 C1 70.32(19) . .
O2 Ti1 O1 C1 179.29(19) 2_656 .
O1 Ti1 O1 C1 -55.05(18) 2_656 .
N1 Ti1 O1 C1 -91.30(19) 2_656 .
N1 Ti1 O1 C1 -18.17(18) . .
O2 Ti1 O2 C24 -76.44(15) 2_656 .
O1 Ti1 O2 C24 16.87(16) . .
O1 Ti1 O2 C24 -172.27(16) 2_656 .
N1 Ti1 O2 C24 124.21(19) 2_656 .
N1 Ti1 O2 C24 96.87(16) . .
O2 Ti1 N1 C8 -173.98(12) . .
O2 Ti1 N1 C8 -13.5(2) 2_656 .
O1 Ti1 N1 C8 -78.77(11) . .
O1 Ti1 N1 C8 94.52(11) 2_656 .
N1 Ti1 N1 C8 15.12(8) 2_656 .
O2 Ti1 N1 C7 -53.71(11) . .
O2 Ti1 N1 C7 106.77(17) 2_656 .
O1 Ti1 N1 C7 41.50(11) . .
O1 Ti1 N1 C7 -145.22(11) 2_656 .
N1 Ti1 N1 C7 135.38(14) 2_656 .
O2 Ti1 N1 C17 63.42(10) . .
O2 Ti1 N1 C17 -136.09(15) 2_656 .
O1 Ti1 N1 C17 158.63(10) . .
O1 Ti1 N1 C17 -28.08(10) 2_656 .
N1 Ti1 N1 C17 -107.48(11) 2_656 .
Ti1 O1 C1 C6 4.1(3) . .
Ti1 O1 C1 C2 -174.82(13) . .
O1 C1 C2 C3 -177.53(15) . .
C6 C1 C2 C3 3.6(3) . .
O1 C1 C2 C9 6.1(3) . .
C6 C1 C2 C9 -172.82(15) . .
C1 C2 C3 C4 -1.1(3) . .
C9 C2 C3 C4 175.37(17) . .
C2 C3 C4 C5 -0.6(3) . .
C2 C3 C4 C13 179.11(18) . .
C3 C4 C5 C6 -0.3(3) . .
C13 C4 C5 C6 180.00(18) . .
C4 C5 C6 C1 2.9(3) . .
C4 C5 C6 C7 -170.56(16) . .
O1 C1 C6 C5 176.57(15) . .
C2 C1 C6 C5 -4.5(2) . .
O1 C1 C6 C7 -10.2(2) . .
C2 C1 C6 C7 168.67(15) . .
C8 N1 C7 C6 58.43(19) . .
C17 N1 C7 C6 -178.23(14) . .
Ti1 N1 C7 C6 -62.15(16) . .
C5 C6 C7 N1 -140.12(16) . .
C1 C6 C7 N1 46.6(2) . .
C7 N1 C8 C8 -164.05(17) . 2_656
C17 N1 C8 C8 75.32(19) . 2_656
Ti1 N1 C8 C8 -43.5(2) . 2_656
C3 C2 C9 C12 3.1(3) . .
C1 C2 C9 C12 179.34(18) . .
C3 C2 C9 C11 124.5(2) . .
C1 C2 C9 C11 -59.2(2) . .
C3 C2 C9 C10 -115.9(2) . .
C1 C2 C9 C10 60.4(2) . .
C5 C4 C13 C15 117.8(3) . .
C3 C4 C13 C15 -61.9(3) . .
C5 C4 C13 C16 -3.1(3) . .
C3 C4 C13 C16 177.25(18) . .
C5 C4 C13 C14 -119.7(2) . .
C3 C4 C13 C14 60.6(3) . .
C8 N1 C17 C18 64.15(17) . .
C7 N1 C17 C18 -57.06(19) . .
Ti1 N1 C17 C18 -175.13(11) . .
N1 C17 C18 C19 100.1(2) . .
N1 C17 C18 C23 -83.5(2) . .
C23 C18 C19 C20 0.3(3) . .
C17 C18 C19 C20 176.85(18) . .
C18 C19 C20 C21 0.8(3) . .
C19 C20 C21 C22 -1.1(3) . .
C19 C20 C21 Cl1 179.90(16) . .
C20 C21 C22 C23 0.1(3) . .
Cl1 C21 C22 C23 179.16(18) . .
C21 C22 C23 C18 1.1(3) . .
C19 C18 C23 C22 -1.3(3) . .
C17 C18 C23 C22 -177.76(19) . .
Ti1 O2 C24 C26 91.2(2) . .
Ti1 O2 C24 C25 -146.44(15) . .
C6S C1S C2S C3S 0.0 . .
C7S C1S C2S C3S -178.7(5) . .
C1S C2S C3S C4S 0.0 . .
C2S C3S C4S C5S 0.0 . .
C3S C4S C5S C6S 0.0 . .
C4S C5S C6S C1S 0.0 . .
C2S C1S C6S C5S 0.0 . .
C7S C1S C6S C5S 178.8(4) . .
C6SB C1SB C2SB C3SB 0.0 . .
C1SB C2SB C3SB C4SB 0.0 . .
C2SB C3SB C4SB C5SB 0.0 . .
C3SB C4SB C5SB C6SB 0.0 . .
C4SB C5SB C6SB C1SB 0.0 . .
C2SB C1SB C6SB C5SB 0.0 . .
