#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:22:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179918 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/13/7021371.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_7021371
loop_
_publ_author_name
'Suttil, James A.'
'Shaw, Miranda F.'
'McGuinness, David S.'
'Gardiner, Michael G.'
'Evans, Stephen J.'
_publ_section_title
;
 Synthesis of Ti(iv) complexes of donor-functionalised phenoxy-imine
 tridentates and their evaluation in ethylene oligomerisation and
 polymerisation.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9129
_journal_page_last               9138
_journal_paper_doi               10.1039/c3dt32465f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety
'(C29 H37 Cl4 N O2 Ti), 1.25(C7 H8), (C H2 Cl2)'
_chemical_formula_sum            'C38.75 H49 Cl6 N O2 Ti'
_chemical_formula_weight         821.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      82
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.585(2)
_cell_length_b                   22.585(2)
_cell_length_c                   16.1750(18)
_cell_measurement_reflns_used    49830
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.78
_cell_measurement_theta_min      1.55
_cell_volume                     8250.6(14)
_computing_cell_refinement       XDS
_computing_data_collection       BLU-ICE
_computing_data_reduction        XDS
_computing_molecular_graphics
;
'X-SEED (Barbour, 2008) and ORTEPIII (Farrugia, 1998)'
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'ADSC Q210'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
_diffrn_measurement_method       Rotation
_diffrn_radiation_monochromator  Si<111>
_diffrn_radiation_source         'synchrotron BM'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68917
_diffrn_reflns_theta_full        28.78
_diffrn_reflns_theta_max         28.78
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3428
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         10587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0433
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0598P)²+9.1523P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1127
_reflns_number_gt                9354
_reflns_number_total             10587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32465f.txt
_cod_data_source_block           d:\as27jsp3
_cod_original_cell_volume        8250.7(14)
_cod_database_code               7021371
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+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 0.871063(19) 0.32293(2) 0.89396(3) 0.02383(9) Uani 1 1 d . . .
Cl1 Cl 0.78879(3) 0.29914(3) 0.96569(5) 0.03728(16) Uani 1 1 d . . .
Cl2 Cl 0.87381(3) 0.32159(3) 0.75372(4) 0.03306(14) Uani 1 1 d . . .
Cl3 Cl 0.89576(3) 0.22091(3) 0.88973(5) 0.03209(14) Uani 1 1 d . . .
Cl4 Cl 0.84061(3) 0.42061(3) 0.89068(5) 0.03212(14) Uani 1 1 d . . .
Cl5 Cl 0.62273(8) 0.75629(5) 0.80017(10) 0.0871(4) Uani 1 1 d . . .
Cl6 Cl 0.63373(6) 0.63000(5) 0.82998(8) 0.0678(3) Uani 1 1 d . . .
O1 O 0.93812(8) 0.33796(9) 0.94492(11) 0.0255(4) Uani 1 1 d . . .
O2 O 1.01214(9) 0.12130(9) 0.87113(15) 0.0355(5) Uani 1 1 d . . .
N1 N 1.03023(9) 0.24330(9) 0.81644(13) 0.0212(4) Uani 1 1 d . . .
C1 C 0.99560(10) 0.34314(11) 0.96989(16) 0.0219(5) Uani 1 1 d . . .
C2 C 1.04043(11) 0.33121(10) 0.91256(14) 0.0199(4) Uani 1 1 d . . .
C3 C 1.09941(11) 0.34092(11) 0.93490(15) 0.0223(5) Uani 1 1 d . . .
H3 H 1.1299 0.3333 0.8958 0.027 Uiso 1 1 calc R . .
C4 C 1.11439(11) 0.36150(11) 1.01339(16) 0.0228(5) Uani 1 1 d . . .
C5 C 1.06868(11) 0.37004(11) 1.06942(16) 0.0240(5) Uani 1 1 d . . .
H5 H 1.0788 0.3825 1.1237 0.029 Uiso 1 1 calc R . .
C6 C 1.00885(11) 0.36157(11) 1.05147(16) 0.0234(5) Uani 1 1 d . . .
C7 C 0.96079(11) 0.37196(11) 1.11715(16) 0.0253(5) Uani 1 1 d . . .
C8 C 0.98756(13) 0.38632(15) 1.20218(18) 0.0339(6) Uani 1 1 d . . .
H8A H 1.0127 0.4215 1.1977 0.051 Uiso 1 1 calc R . .
H8B H 1.0113 0.3527 1.2212 0.051 Uiso 1 1 calc R . .
H8C H 0.9556 0.3939 1.2418 0.051 Uiso 1 1 calc R . .
C9 C 0.92258(13) 0.42566(14) 1.09193(19) 0.0352(6) Uani 1 1 d . . .
H9A H 0.9480 0.4605 1.0850 0.053 Uiso 1 1 calc R . .
H9B H 0.8932 0.4335 1.1351 0.053 Uiso 1 1 calc R . .
H9C H 0.9023 0.4171 1.0397 0.053 Uiso 1 1 calc R . .
C10 C 0.92235(13) 0.31702(14) 1.12864(18) 0.0326(6) Uani 1 1 d . . .
H10A H 0.9044 0.3061 1.0756 0.049 Uiso 1 1 calc R . .
H10B H 0.8911 0.3255 1.1690 0.049 Uiso 1 1 calc R . .
H10C H 0.9469 0.2842 1.1487 0.049 Uiso 1 1 calc R . .
C11 C 1.17863(12) 0.37532(13) 1.03871(16) 0.0291(5) Uani 1 1 d . . .
C12 C 1.19487(13) 0.33947(15) 1.1159(2) 0.0384(6) Uani 1 1 d . . .
H12A H 1.1666 0.3482 1.1602 0.058 Uiso 1 1 calc R . .
H12B H 1.2349 0.3502 1.1339 0.058 Uiso 1 1 calc R . .
H12C H 1.1935 0.2971 1.1028 0.058 Uiso 1 1 calc R . .
C13 C 1.22301(12) 0.36083(16) 0.9707(2) 0.0365(6) Uani 1 1 d . . .
H13A H 1.2132 0.3834 0.9208 0.055 Uiso 1 1 calc R . .
H13B H 1.2214 0.3184 0.9584 0.055 Uiso 1 1 calc R . .
H13C H 1.2630 0.3714 0.9892 0.055 Uiso 1 1 calc R . .
C14 C 1.18232(14) 0.44227(15) 1.0587(2) 0.0405(7) Uani 1 1 d . . .
H14A H 1.1538 0.4520 1.1023 0.061 Uiso 1 1 calc R . .
H14B H 1.1731 0.4652 1.0089 0.061 Uiso 1 1 calc R . .
H14C H 1.2224 0.4520 1.0775 0.061 Uiso 1 1 calc R . .
C15 C 1.02722(10) 0.31092(10) 0.82579(15) 0.0208(4) Uani 1 1 d . . .
H15A H 1.0560 0.3293 0.7874 0.025 Uiso 1 1 calc R . .
H15B H 0.9872 0.3247 0.8100 0.025 Uiso 1 1 calc R . .
C16 C 1.00458(12) 0.22441(12) 0.73505(16) 0.0266(5) Uani 1 1 d . . .
H16A H 0.9644 0.2402 0.7296 0.040 Uiso 1 1 calc R . .
H16B H 1.0033 0.1811 0.7324 0.040 Uiso 1 1 calc R . .
H16C H 1.0293 0.2396 0.6900 0.040 Uiso 1 1 calc R . .
C17 C 1.09102(10) 0.22126(10) 0.82976(17) 0.0226(4) Uani 1 1 d . . .
C18 C 1.10615(11) 0.19438(11) 0.90458(17) 0.0251(5) Uani 1 1 d . . .
C19 C 1.16571(12) 0.18069(12) 0.91716(19) 0.0294(6) Uani 1 1 d . . .
H19 H 1.1777 0.1629 0.9677 0.035 Uiso 1 1 calc R . .
C20 C 1.20779(12) 0.19273(12) 0.85680(19) 0.0309(6) Uani 1 1 d . . .
H20 H 1.2482 0.1837 0.8667 0.037 Uiso 1 1 calc R . .
C21 C 1.19116(12) 0.21777(12) 0.78256(19) 0.0294(5) Uani 1 1 d . . .
H21 H 1.2199 0.2248 0.7408 0.035 Uiso 1 1 calc R . .
C22 C 1.13245(11) 0.23264(11) 0.76904(16) 0.0244(5) Uani 1 1 d . . .
H22 H 1.1208 0.2505 0.7184 0.029 Uiso 1 1 calc R . .
C23 C 1.06174(12) 0.17888(12) 0.96936(18) 0.0278(5) Uani 1 1 d . . .
C24 C 1.01500(12) 0.14025(13) 0.9511(2) 0.0323(6) Uani 1 1 d . . .
C25 C 0.97524(13) 0.12379(15) 1.0127(2) 0.0426(8) Uani 1 1 d . . .
H25 H 0.9434 0.0978 1.0001 0.051 Uiso 1 1 calc R . .
C26 C 0.98199(15) 0.14514(17) 1.0917(2) 0.0490(9) Uani 1 1 d . . .
H26 H 0.9547 0.1337 1.1334 0.059 Uiso 1 1 calc R . .
C27 C 1.02803(15) 0.18313(16) 1.1113(2) 0.0454(8) Uani 1 1 d . . .
H27 H 1.0324 0.1976 1.1662 0.054 Uiso 1 1 calc R . .
C28 C 1.06780(14) 0.19991(14) 1.05000(19) 0.0343(6) Uani 1 1 d . . .
H28 H 1.0994 0.2260 1.0632 0.041 Uiso 1 1 calc R . .
C29 C 0.96597(14) 0.08080(13) 0.8496(3) 0.0460(9) Uani 1 1 d . . .
H29A H 0.9275 0.0984 0.8629 0.069 Uiso 1 1 calc R . .
H29B H 0.9710 0.0440 0.8808 0.069 Uiso 1 1 calc R . .
H29C H 0.9678 0.0723 0.7902 0.069 Uiso 1 1 calc R . .
C30 C 0.6676(2) 0.6917(2) 0.7908(5) 0.0878(19) Uani 1 1 d . . .
H30A H 0.6768 0.6850 0.7317 0.105 Uiso 1 1 calc R . .
H30B H 0.7054 0.6983 0.8203 0.105 Uiso 1 1 calc R . .
C31 C 1.09972(18) 0.09839(17) 0.6307(2) 0.0478(8) Uani 1 1 d . . .
C32 C 1.0442(2) 0.0720(2) 0.6213(3) 0.0626(12) Uani 1 1 d . . .
H32 H 1.0356 0.0362 0.6498 0.075 Uiso 1 1 calc R . .
C33 C 1.0023(2) 0.0965(2) 0.5722(3) 0.0711(15) Uani 1 1 d . . .
H33 H 0.9650 0.0773 0.5666 0.085 Uiso 1 1 calc R . .
H1 H 1.0077(19) 0.2303(18) 0.847(2) 0.046 Uiso 1 1 d . . .
C34 C 1.0126(2) 0.1492(2) 0.5295(3) 0.0673(13) Uani 1 1 d . . .
H34 H 0.9829 0.1662 0.4955 0.081 Uiso 1 1 calc R . .
C35 C 1.0683(2) 0.17616(18) 0.5382(3) 0.0567(10) Uani 1 1 d . . .
H35 H 1.0769 0.2121 0.5103 0.068 Uiso 1 1 calc R . .
C36 C 1.11015(16) 0.14976(16) 0.5879(2) 0.0432(8) Uani 1 1 d . . .
H36 H 1.1479 0.1679 0.5928 0.052 Uiso 1 1 calc R . .
C37 C 1.1458(2) 0.0719(2) 0.6843(3) 0.0668(11) Uani 1 1 d . . .
H37A H 1.1501 0.0958 0.7345 0.100 Uiso 1 1 calc R . .
H37B H 1.1836 0.0709 0.6545 0.100 Uiso 1 1 calc R . .
H37C H 1.1342 0.0315 0.6994 0.100 Uiso 1 1 calc R . .
C38A C 1.0000 0.5000 0.8824(7) 0.097(3) Uani 0.50 2 d SP A 1
H38A H 1.0026 0.4592 0.9026 0.145 Uiso 0.25 1 calc PR A 1
H38B H 0.9634 0.5182 0.9026 0.145 Uiso 0.25 1 calc PR A 1
H38C H 1.0341 0.5226 0.9026 0.145 Uiso 0.25 1 calc PR A 1
C38B C 1.0000 0.5000 0.8824(7) 0.097(3) Uani 0.50 2 d SP B 2
H38D H 1.0000 0.5000 0.9411 0.116 Uiso 0.50 2 calc SPR B 2
C39 C 1.0000 0.5000 0.7988(7) 0.043(2) Uani 0.50 2 d SP . .
C40 C 0.9730(3) 0.4549(3) 0.7540(6) 0.054(2) Uani 0.50 1 d P A .
H40 H 0.9538 0.4237 0.7830 0.064 Uiso 0.50 1 calc PR . .
C41 C 0.9732(4) 0.4542(5) 0.6725(7) 0.076(3) Uani 0.50 1 d P . .
H41 H 0.9545 0.4215 0.6463 0.092 Uiso 0.50 1 calc PR A .
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
O1 Ti1 Cl1 120.98(7) . .
O1 Ti1 Cl2 116.60(7) . .
Cl1 Ti1 Cl2 122.24(3) . .
O1 Ti1 Cl4 94.75(7) . .
Cl1 Ti1 Cl4 89.66(3) . .
Cl2 Ti1 Cl4 89.88(3) . .
O1 Ti1 Cl3 89.91(7) . .
Cl1 Ti1 Cl3 88.69(3) . .
Cl2 Ti1 Cl3 87.24(3) . .
Cl4 Ti1 Cl3 175.25(3) . .
C1 O1 Ti1 167.23(17) . .
C24 O2 C29 117.8(3) . .
C17 N1 C16 113.0(2) . .
C17 N1 C15 111.22(18) . .
C16 N1 C15 110.61(19) . .
C17 N1 H1 113(3) . .
C16 N1 H1 101(3) . .
C15 N1 H1 107(3) . .
O1 C1 C2 118.4(2) . .
O1 C1 C6 120.1(2) . .
C2 C1 C6 121.4(2) . .
C3 C2 C1 119.2(2) . .
C3 C2 C15 118.5(2) . .
C1 C2 C15 122.2(2) . .
C4 C3 C2 121.3(2) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C5 C4 C3 117.4(2) . .
C5 C4 C11 120.0(2) . .
C3 C4 C11 122.6(2) . .
C4 C5 C6 124.5(2) . .
C4 C5 H5 117.8 . .
C6 C5 H5 117.8 . .
C5 C6 C1 116.0(2) . .
C5 C6 C7 121.3(2) . .
C1 C6 C7 122.7(2) . .
C10 C7 C6 111.2(2) . .
C10 C7 C8 106.6(2) . .
C6 C7 C8 111.9(2) . .
C10 C7 C9 110.7(2) . .
C6 C7 C9 109.4(2) . .
C8 C7 C9 106.9(2) . .
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 . .
C13 C11 C12 108.5(2) . .
C13 C11 C4 112.6(2) . .
C12 C11 C4 109.6(2) . .
C13 C11 C14 109.0(3) . .
C12 C11 C14 109.5(2) . .
C4 C11 C14 107.7(2) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C11 C13 H13A 109.5 . .
C11 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C11 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C2 C15 N1 112.67(19) . .
C2 C15 H15A 109.1 . .
N1 C15 H15A 109.1 . .
C2 C15 H15B 109.1 . .
N1 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
N1 C16 H16A 109.5 . .
N1 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
N1 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C22 C17 C18 122.1(2) . .
C22 C17 N1 117.6(2) . .
C18 C17 N1 120.0(2) . .
C19 C18 C17 117.3(2) . .
C19 C18 C23 119.6(2) . .
C17 C18 C23 123.1(2) . .
C20 C19 C18 120.9(3) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C21 C20 C19 120.4(2) . .
C21 C20 H20 119.8 . .
C19 C20 H20 119.8 . .
C20 C21 C22 119.8(3) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C17 C22 C21 119.4(2) . .
C17 C22 H22 120.3 . .
C21 C22 H22 120.3 . .
C28 C23 C24 118.9(3) . .
C28 C23 C18 120.7(3) . .
C24 C23 C18 120.3(3) . .
O2 C24 C25 124.4(3) . .
O2 C24 C23 115.5(3) . .
C25 C24 C23 120.1(3) . .
C26 C25 C24 120.0(3) . .
C26 C25 H25 120.0 . .
C24 C25 H25 120.0 . .
C25 C26 C27 120.9(3) . .
C25 C26 H26 119.5 . .
C27 C26 H26 119.5 . .
C26 C27 C28 119.3(3) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C27 C28 C23 120.7(3) . .
C27 C28 H28 119.6 . .
C23 C28 H28 119.6 . .
O2 C29 H29A 109.5 . .
O2 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
O2 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
Cl6 C30 Cl5 112.4(3) . .
Cl6 C30 H30A 109.1 . .
Cl5 C30 H30A 109.1 . .
Cl6 C30 H30B 109.1 . .
Cl5 C30 H30B 109.1 . .
H30A C30 H30B 107.9 . .
C36 C31 C32 117.4(4) . .
C36 C31 C37 121.1(4) . .
C32 C31 C37 121.5(4) . .
C33 C32 C31 121.1(4) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.4 . .
C32 C33 C34 121.5(4) . .
C32 C33 H33 119.2 . .
C34 C33 H33 119.2 . .
C33 C34 C35 118.0(4) . .
C33 C34 H34 121.0 . .
C35 C34 H34 121.0 . .
C36 C35 C34 119.1(4) . .
C36 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
C31 C36 C35 122.9(4) . .
C31 C36 H36 118.6 . .
C35 C36 H36 118.6 . .
C31 C37 H37A 109.5 . .
C31 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C31 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C39 C38A H38A 111.0 . .
C39 C38A H38B 111.0 . .
C39 C38A H38C 111.0 . .
C41 C39 C41 137.6(15) 8_646 6_566
C41 C39 C38A 68.8(7) 8_646 .
C41 C39 C38A 68.8(7) 6_566 .
C41 C39 C40 100.4(6) 8_646 3_765
C41 C39 C40 101.3(5) 6_566 3_765
C38A C39 C40 121.3(6) . 3_765
C41 C39 C40 101.3(5) 8_646 .
C41 C39 C40 100.4(6) 6_566 .
C38A C39 C40 121.3(6) . .
C40 C39 C40 117.3(11) 3_765 .
C41 C39 C40 165.5(11) 8_646 6_566
C41 C39 C40 56.9(7) 6_566 6_566
C38A C39 C40 125.7(5) . 6_566
C40 C39 C40 72.3(4) 3_765 6_566
C40 C39 C40 72.3(4) . 6_566
C41 C39 C40 56.9(7) 8_646 8_646
C41 C39 C40 165.5(11) 6_566 8_646
C38A C39 C40 125.7(5) . 8_646
C40 C39 C40 72.3(4) 3_765 8_646
C40 C39 C40 72.3(4) . 8_646
C40 C39 C40 108.6(10) 6_566 8_646
C41 C39 C39 111.2(7) 8_646 8_646
C41 C39 C39 111.2(7) 6_566 8_646
C38A C39 C39 180.000(5) . 8_646
C40 C39 C39 58.7(6) 3_765 8_646
C40 C39 C39 58.7(6) . 8_646
C40 C39 C39 54.3(5) 6_566 8_646
C40 C39 C39 54.3(5) 8_646 8_646
C41 C40 C39 121.7(9) . .
C41 C40 H40 119.1 . .
C39 C40 H40 119.1 . .
C40 C41 C38B 126.1(9) . 6_566
C40 C41 H41 116.9 . .
C38B C41 H41 116.9 6_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.7573(18) .
Ti1 Cl1 2.2554(8) .
Ti1 Cl2 2.2695(8) .
Ti1 Cl4 2.3114(8) .
Ti1 Cl3 2.3716(8) .
Cl5 C30 1.782(5) .
Cl6 C30 1.712(5) .
O1 C1 1.365(3) .
O2 C24 1.364(4) .
O2 C29 1.430(3) .
N1 C17 1.476(3) .
N1 C16 1.500(3) .
N1 C15 1.536(3) .
N1 H1 0.77(4) .
C1 C2 1.399(3) .
C1 C6 1.416(4) .
C2 C3 1.398(3) .
C2 C15 1.506(3) .
C3 C4 1.394(4) .
C3 H3 0.9500 .
C4 C5 1.387(3) .
C4 C11 1.540(4) .
C5 C6 1.395(3) .
C5 H5 0.9500 .
C6 C7 1.537(3) .
C7 C10 1.526(4) .
C7 C8 1.537(4) .
C7 C9 1.543(4) .
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 C13 1.523(4) .
C11 C12 1.532(4) .
C11 C14 1.548(4) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
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 0.9900 .
C15 H15B 0.9900 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C22 1.381(4) .
C17 C18 1.396(4) .
C18 C19 1.395(4) .
C18 C23 1.492(4) .
C19 C20 1.390(4) .
C19 H19 0.9500 .
C20 C21 1.379(4) .
C20 H20 0.9500 .
C21 C22 1.385(4) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C28 1.395(4) .
C23 C24 1.401(4) .
C24 C25 1.391(4) .
C25 C26 1.374(6) .
C25 H25 0.9500 .
C26 C27 1.385(6) .
C26 H26 0.9500 .
C27 C28 1.391(4) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 C36 1.371(5) .
C31 C32 1.398(6) .
C31 C37 1.481(6) .
C32 C33 1.353(8) .
C32 H32 0.9500 .
C33 C34 1.396(8) .
C33 H33 0.9500 .
C34 C35 1.405(7) .
C34 H34 0.9500 .
C35 C36 1.377(6) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38A C39 1.353(15) .
C38A H38A 0.9937 .
C38A H38B 0.9937 .
C38A H38C 0.9937 .
C39 C41 1.285(11) 8_646
C39 C41 1.285(11) 6_566
C39 C40 1.391(9) 3_765
C39 C40 1.391(9) .
C39 C40 1.464(11) 6_566
C39 C40 1.464(11) 8_646
C39 C39 1.58(2) 8_646
C40 C41 1.319(14) .
C40 H40 0.9500 .
C41 C38B 1.491(15) 6_566
C41 H41 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
Cl1 Ti1 O1 C1 142.3(8) . .
Cl2 Ti1 O1 C1 -33.0(8) . .
Cl4 Ti1 O1 C1 -125.3(8) . .
Cl3 Ti1 O1 C1 53.9(8) . .
Ti1 O1 C1 C2 14.4(10) . .
Ti1 O1 C1 C6 -167.1(7) . .
O1 C1 C2 C3 174.8(2) . .
C6 C1 C2 C3 -3.7(4) . .
O1 C1 C2 C15 -2.2(3) . .
C6 C1 C2 C15 179.3(2) . .
C1 C2 C3 C4 0.8(4) . .
C15 C2 C3 C4 177.9(2) . .
C2 C3 C4 C5 2.2(4) . .
C2 C3 C4 C11 -177.2(2) . .
C3 C4 C5 C6 -2.5(4) . .
C11 C4 C5 C6 176.8(2) . .
C4 C5 C6 C1 -0.2(4) . .
C4 C5 C6 C7 180.0(2) . .
O1 C1 C6 C5 -175.2(2) . .
C2 C1 C6 C5 3.3(4) . .
O1 C1 C6 C7 4.7(4) . .
C2 C1 C6 C7 -176.8(2) . .
C5 C6 C7 C10 -124.3(3) . .
C1 C6 C7 C10 55.8(3) . .
C5 C6 C7 C8 -5.2(4) . .
C1 C6 C7 C8 174.9(2) . .
C5 C6 C7 C9 113.1(3) . .
C1 C6 C7 C9 -66.8(3) . .
C5 C4 C11 C13 177.6(3) . .
C3 C4 C11 C13 -3.1(4) . .
C5 C4 C11 C12 56.7(3) . .
C3 C4 C11 C12 -123.9(3) . .
C5 C4 C11 C14 -62.3(3) . .
C3 C4 C11 C14 117.1(3) . .
C3 C2 C15 N1 86.8(3) . .
C1 C2 C15 N1 -96.1(3) . .
C17 N1 C15 C2 -65.5(3) . .
C16 N1 C15 C2 168.1(2) . .
C16 N1 C17 C22 53.0(3) . .
C15 N1 C17 C22 -72.2(3) . .
C16 N1 C17 C18 -132.2(2) . .
C15 N1 C17 C18 102.6(3) . .
C22 C17 C18 C19 1.8(4) . .
N1 C17 C18 C19 -172.8(2) . .
C22 C17 C18 C23 -176.9(2) . .
N1 C17 C18 C23 8.6(4) . .
C17 C18 C19 C20 -0.9(4) . .
C23 C18 C19 C20 177.8(3) . .
C18 C19 C20 C21 -0.9(4) . .
C19 C20 C21 C22 1.9(4) . .
C18 C17 C22 C21 -0.8(4) . .
N1 C17 C22 C21 173.9(2) . .
C20 C21 C22 C17 -1.1(4) . .
C19 C18 C23 C28 56.9(4) . .
C17 C18 C23 C28 -124.4(3) . .
C19 C18 C23 C24 -119.5(3) . .
C17 C18 C23 C24 59.1(3) . .
C29 O2 C24 C25 -1.5(4) . .
C29 O2 C24 C23 178.7(2) . .
C28 C23 C24 O2 -179.6(2) . .
C18 C23 C24 O2 -3.1(3) . .
C28 C23 C24 C25 0.5(4) . .
C18 C23 C24 C25 177.1(2) . .
O2 C24 C25 C26 179.8(3) . .
C23 C24 C25 C26 -0.4(4) . .
C24 C25 C26 C27 0.1(5) . .
C25 C26 C27 C28 0.2(5) . .
C26 C27 C28 C23 0.0(4) . .
C24 C23 C28 C27 -0.3(4) . .
C18 C23 C28 C27 -176.8(2) . .
C36 C31 C32 C33 -0.3(6) . .
C37 C31 C32 C33 180.0(4) . .
C31 C32 C33 C34 -0.5(7) . .
C32 C33 C34 C35 0.6(7) . .
C33 C34 C35 C36 0.2(6) . .
C32 C31 C36 C35 1.1(5) . .
C37 C31 C36 C35 -179.2(4) . .
C34 C35 C36 C31 -1.0(6) . .
C41 C39 C40 C41 -107.4(11) 8_646 .
C41 C39 C40 C41 109.2(10) 6_566 .
C38A C39 C40 C41 -179.4(5) . .
C40 C39 C40 C41 0.6(5) 3_765 .
C40 C39 C40 C41 59.1(7) 6_566 .
C40 C39 C40 C41 -57.8(7) 8_646 .
C39 C39 C40 C41 0.6(5) 8_646 .
C39 C40 C41 C38B -1.3(11) . 6_566
