#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:35:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179852 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/48/7014860.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_7014860
loop_
_publ_author_name
'Long, Ying-Yun'
'Ye, Wei-Ping'
'Tao, Ping'
'Li, Yue-Sheng'
_publ_section_title
;
 Novel heteroligated titanium complexes with fluorinated
 salicylaldiminato and β-enaminoketonato ligands: synthesis,
 characterization and catalytic behavior in vinyl addition
 polymerization of norbornene.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1610
_journal_page_last               1618
_journal_paper_doi               10.1039/c0dt01225d
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C34 H22 Cl2 F12 N2 O3 Ti'
_chemical_formula_weight         853.34
_chemical_name_systematic
;
?
;
_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                 96.1620(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.5519(8)
_cell_length_b                   11.7525(5)
_cell_length_c                   27.6927(11)
_cell_measurement_reflns_used    9111
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.53
_cell_volume                     6973.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0344
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            38066
_diffrn_reflns_theta_full        26.08
_diffrn_reflns_theta_max         26.08
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    0.502
_exptl_absorpt_correction_T_max  0.9469
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   (SADABS)
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.703
_refine_diff_density_min         -1.531
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     969
_refine_ls_number_reflns         13799
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0463
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²+7.3087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1278
_reflns_number_gt                10462
_reflns_number_total             13799
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01225D.TXT
_cod_data_source_block           lyy1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7014860
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.11422(2) 0.39579(4) 0.118876(16) 0.02469(11) Uani 1 1 d . . .
Ti2 Ti 0.36776(2) 0.59123(4) 0.630477(18) 0.02779(12) Uani 1 1 d . . .
C1 C 0.10872(12) 0.2204(2) 0.19860(9) 0.0253(6) Uani 1 1 d . . .
C2 C 0.07243(13) 0.1923(2) 0.23644(10) 0.0302(6) Uani 1 1 d . . .
C3 C 0.09213(15) 0.0956(2) 0.26350(10) 0.0362(7) Uani 1 1 d . . .
H3 H 0.0695 0.0736 0.2887 0.043 Uiso 1 1 calc R . .
C4 C 0.14376(15) 0.0309(3) 0.25465(11) 0.0384(7) Uani 1 1 d . . .
H4 H 0.1541 -0.0339 0.2731 0.046 Uiso 1 1 calc R . .
C5 C 0.17930(13) 0.0624(2) 0.21886(11) 0.0335(6) Uani 1 1 d . . .
H5 H 0.2143 0.0201 0.2132 0.040 Uiso 1 1 calc R . .
C6 C 0.16271(12) 0.1589(2) 0.19071(9) 0.0266(6) Uani 1 1 d . . .
C7 C 0.01785(14) 0.2665(3) 0.24919(11) 0.0370(7) Uani 1 1 d . . .
C8 C -0.01468(17) 0.2138(3) 0.29073(13) 0.0499(9) Uani 1 1 d . . .
H8A H -0.0295 0.1391 0.2815 0.060 Uiso 1 1 calc R . .
H8B H -0.0492 0.2608 0.2972 0.060 Uiso 1 1 calc R . .
H8C H 0.0145 0.2087 0.3194 0.060 Uiso 1 1 calc R . .
C9 C -0.03189(15) 0.2816(3) 0.20564(12) 0.0476(8) Uani 1 1 d . . .
H9A H -0.0136 0.3184 0.1796 0.057 Uiso 1 1 calc R . .
H9B H -0.0654 0.3274 0.2151 0.057 Uiso 1 1 calc R . .
H9C H -0.0477 0.2084 0.1950 0.057 Uiso 1 1 calc R . .
C10 C 0.0440(2) 0.3844(3) 0.26555(17) 0.0693(8) Uani 1 1 d . . .
H10A H 0.0733 0.3759 0.2939 0.083 Uiso 1 1 calc R . .
H10B H 0.0103 0.4327 0.2730 0.083 Uiso 1 1 calc R . .
H10C H 0.0645 0.4180 0.2399 0.083 Uiso 1 1 calc R . .
C11 C 0.20385(12) 0.1947(2) 0.15590(9) 0.0269(6) Uani 1 1 d . . .
H11 H 0.2396 0.1511 0.1544 0.032 Uiso 1 1 calc R . .
C12 C 0.25036(13) 0.3001(2) 0.10037(10) 0.0298(6) Uani 1 1 d . . .
C13 C 0.25238(14) 0.2650(3) 0.05284(11) 0.0384(7) Uani 1 1 d . . .
C14 C 0.30522(17) 0.2781(3) 0.02933(12) 0.0492(9) Uani 1 1 d . . .
C15 C 0.35725(15) 0.3282(3) 0.05298(13) 0.0497(9) Uani 1 1 d . . .
C16 C 0.35648(14) 0.3659(3) 0.09999(12) 0.0418(7) Uani 1 1 d . . .
C17 C 0.30358(13) 0.3521(2) 0.12332(10) 0.0329(6) Uani 1 1 d . . .
C18 C 0.06022(14) 0.1590(2) 0.08319(10) 0.0316(6) Uani 1 1 d . . .
C19 C 0.00338(16) 0.1486(3) 0.10197(12) 0.0475(8) Uani 1 1 d . . .
H19 H -0.0240 0.2099 0.1010 0.057 Uiso 1 1 calc R . .
C20 C -0.0120(2) 0.0464(4) 0.12204(14) 0.0654(12) Uani 1 1 d . . .
H20 H -0.0503 0.0383 0.1343 0.078 Uiso 1 1 calc R . .
C21 C 0.0290(2) -0.0434(3) 0.12402(12) 0.0658(13) Uani 1 1 d . . .
H21 H 0.0186 -0.1117 0.1381 0.079 Uiso 1 1 calc R . .
C22 C 0.0849(2) -0.0327(3) 0.10541(12) 0.0554(10) Uani 1 1 d . . .
H22 H 0.1123 -0.0940 0.1068 0.066 Uiso 1 1 calc R . .
C23 C 0.10105(16) 0.0693(2) 0.08444(11) 0.0400(7) Uani 1 1 d . . .
H23 H 0.1389 0.0765 0.0715 0.048 Uiso 1 1 calc R . .
C24 C 0.06406(13) 0.2919(2) 0.01830(10) 0.0332(6) Uani 1 1 d . . .
C25 C 0.03332(17) 0.2032(3) -0.01735(11) 0.0432(8) Uani 1 1 d . . .
C26 C 0.07858(15) 0.3957(3) -0.00350(10) 0.0366(7) Uani 1 1 d . . .
H26 H 0.0589 0.4125 -0.0342 0.044 Uiso 1 1 calc R . .
C27 C 0.11982(13) 0.4724(2) 0.01807(10) 0.0321(6) Uani 1 1 d . . .
C28 C 0.13597(14) 0.5773(3) -0.00802(10) 0.0340(6) Uani 1 1 d . . .
C29 C 0.14359(15) 0.6812(3) 0.01536(11) 0.0387(7) Uani 1 1 d . . .
C30 C 0.15758(17) 0.7801(3) -0.00822(13) 0.0494(8) Uani 1 1 d . . .
C31 C 0.16661(18) 0.7792(3) -0.05700(14) 0.0550(9) Uani 1 1 d . . .
C32 C 0.15957(17) 0.6754(3) -0.08073(12) 0.0525(9) Uani 1 1 d . . .
C33 C 0.14424(15) 0.5781(3) -0.05745(11) 0.0417(7) Uani 1 1 d . . .
C34 C 0.2035(2) 0.9715(3) -0.06186(17) 0.0693(8) Uani 1 1 d . . .
H34A H 0.1692 1.0155 -0.0526 0.083 Uiso 1 1 calc R . .
H34B H 0.2252 1.0144 -0.0844 0.083 Uiso 1 1 calc R . .
H34C H 0.2317 0.9542 -0.0336 0.083 Uiso 1 1 calc R . .
C35 C 0.35502(12) 0.7508(2) 0.54572(10) 0.0279(6) Uani 1 1 d . . .
C36 C 0.36710(13) 0.7559(3) 0.49639(10) 0.0353(7) Uani 1 1 d . . .
C37 C 0.33829(15) 0.8446(3) 0.46930(11) 0.0418(7) Uani 1 1 d . . .
H37 H 0.3453 0.8508 0.4369 0.050 Uiso 1 1 calc R . .
C38 C 0.29965(15) 0.9243(3) 0.48790(11) 0.0429(8) Uani 1 1 d . . .
H38 H 0.2821 0.9824 0.4682 0.051 Uiso 1 1 calc R . .
C39 C 0.28747(14) 0.9172(3) 0.53531(10) 0.0345(6) Uani 1 1 d . . .
H39 H 0.2612 0.9697 0.5479 0.041 Uiso 1 1 calc R . .
C40 C 0.31513(12) 0.8297(2) 0.56484(10) 0.0285(6) Uani 1 1 d . . .
C41 C 0.40907(15) 0.6689(3) 0.47463(11) 0.0449(8) Uani 1 1 d . . .
C42 C 0.4748(2) 0.6700(5) 0.5021(2) 0.0962(12) Uani 1 1 d . . .
H42A H 0.4910 0.7461 0.5029 0.115 Uiso 1 1 calc R . .
H42B H 0.5016 0.6210 0.4859 0.115 Uiso 1 1 calc R . .
H42C H 0.4729 0.6434 0.5347 0.115 Uiso 1 1 calc R . .
C43 C 0.3815(2) 0.5494(3) 0.47686(15) 0.0675(11) Uani 1 1 d . . .
H43A H 0.3773 0.5300 0.5100 0.081 Uiso 1 1 calc R . .
H43B H 0.4086 0.4957 0.4636 0.081 Uiso 1 1 calc R . .
H43C H 0.3412 0.5474 0.4584 0.081 Uiso 1 1 calc R . .
C44 C 0.4156(2) 0.6960(4) 0.42095(13) 0.0746(14) Uani 1 1 d . . .
H44A H 0.3750 0.6980 0.4029 0.090 Uiso 1 1 calc R . .
H44B H 0.4404 0.6383 0.4078 0.090 Uiso 1 1 calc R . .
H44C H 0.4355 0.7687 0.4187 0.090 Uiso 1 1 calc R . .
C45 C 0.30305(12) 0.8300(2) 0.61505(10) 0.0274(6) Uani 1 1 d . . .
H45 H 0.2791 0.8898 0.6249 0.033 Uiso 1 1 calc R . .
C46 C 0.30595(13) 0.7837(2) 0.69536(9) 0.0269(6) Uani 1 1 d . . .
C47 C 0.34429(13) 0.8511(3) 0.72706(10) 0.0330(6) Uani 1 1 d . . .
C48 C 0.32851(16) 0.8803(3) 0.77230(11) 0.0419(7) Uani 1 1 d . . .
C49 C 0.27279(17) 0.8441(3) 0.78657(11) 0.0457(8) Uani 1 1 d . . .
C50 C 0.23348(15) 0.7781(3) 0.75564(12) 0.0408(7) Uani 1 1 d . . .
C51 C 0.25016(14) 0.7488(2) 0.71080(11) 0.0336(6) Uani 1 1 d . . .
C52 C 0.49293(13) 0.7209(3) 0.64733(11) 0.0353(7) Uani 1 1 d . . .
C53 C 0.54558(15) 0.6627(3) 0.63654(13) 0.0494(9) Uani 1 1 d . . .
H53 H 0.5528 0.5885 0.6474 0.059 Uiso 1 1 calc R . .
C54 C 0.58735(16) 0.7163(4) 0.60937(14) 0.0595(11) Uani 1 1 d . . .
H54 H 0.6229 0.6777 0.6022 0.071 Uiso 1 1 calc R . .
C55 C 0.57725(17) 0.8250(4) 0.59294(13) 0.0605(11) Uani 1 1 d . . .
H55 H 0.6061 0.8605 0.5753 0.073 Uiso 1 1 calc R . .
C56 C 0.52390(17) 0.8821(3) 0.60263(13) 0.0536(9) Uani 1 1 d . . .
H56 H 0.5165 0.9556 0.5910 0.064 Uiso 1 1 calc R . .
C57 C 0.48132(14) 0.8302(3) 0.62970(12) 0.0418(7) Uani 1 1 d . . .
H57 H 0.4452 0.8683 0.6360 0.050 Uiso 1 1 calc R . .
C58 C 0.46117(14) 0.6535(3) 0.72267(11) 0.0369(7) Uani 1 1 d . . .
C59 C 0.52055(16) 0.7072(3) 0.74977(13) 0.0476(8) Uani 1 1 d . . .
C60 C 0.42547(15) 0.5895(3) 0.75281(11) 0.0388(7) Uani 1 1 d . . .
H60 H 0.4400 0.5839 0.7856 0.047 Uiso 1 1 calc R . .
C61 C 0.37104(13) 0.5355(2) 0.73705(10) 0.0320(6) Uani 1 1 d . . .
C62 C 0.33897(13) 0.4612(3) 0.77015(10) 0.0329(6) Uani 1 1 d . . .
C63 C 0.32144(16) 0.4958(3) 0.81432(11) 0.0416(7) Uani 1 1 d . . .
C64 C 0.28959(16) 0.4246(3) 0.84286(11) 0.0487(9) Uani 1 1 d . . .
C65 C 0.27526(16) 0.3138(3) 0.82928(12) 0.0492(9) Uani 1 1 d . . .
C66 C 0.29321(15) 0.2775(3) 0.78513(12) 0.0429(8) Uani 1 1 d . . .
C67 C 0.32369(13) 0.3498(3) 0.75671(10) 0.0343(6) Uani 1 1 d . . .
C68 C 0.1878(2) 0.2385(5) 0.8578(2) 0.0962(12) Uani 1 1 d . . .
H68A H 0.1702 0.3079 0.8441 0.115 Uiso 1 1 calc R . .
H68B H 0.1770 0.2300 0.8903 0.115 Uiso 1 1 calc R . .
H68C H 0.1716 0.1752 0.8384 0.115 Uiso 1 1 calc R . .
Cl1 Cl 0.02175(3) 0.48838(6) 0.10664(3) 0.03931(18) Uani 1 1 d . . .
Cl2 Cl 0.17026(4) 0.52498(6) 0.16729(3) 0.03754(17) Uani 1 1 d . . .
Cl3 Cl 0.42794(4) 0.43891(7) 0.61879(3) 0.0475(2) Uani 1 1 d . . .
Cl4 Cl 0.27397(3) 0.52529(7) 0.59513(3) 0.03979(18) Uani 1 1 d . . .
F1 F 0.20263(9) 0.21409(17) 0.02870(6) 0.0495(5) Uani 1 1 d . . .
F2 F 0.30527(11) 0.2427(2) -0.01660(8) 0.0749(7) Uani 1 1 d . . .
F3 F 0.40818(10) 0.3446(2) 0.02998(9) 0.0780(7) Uani 1 1 d . . .
F4 F 0.40677(9) 0.41792(19) 0.12271(8) 0.0608(6) Uani 1 1 d . . .
F5 F 0.30407(8) 0.39078(15) 0.16855(6) 0.0398(4) Uani 1 1 d . . .
F6 F 0.07034(12) 0.1163(2) -0.02179(9) 0.0785(8) Uani 1 1 d . . .
F7 F -0.01847(11) 0.1606(2) -0.00414(9) 0.0818(8) Uani 1 1 d . . .
F8 F 0.01895(16) 0.2455(2) -0.06082(8) 0.0995(11) Uani 1 1 d . . .
F9 F 0.13573(10) 0.69075(15) 0.06253(6) 0.0515(5) Uani 1 1 d . . .
F10 F 0.16063(13) 0.87790(17) 0.01700(9) 0.0723(7) Uani 1 1 d . . .
F11 F 0.16879(12) 0.6690(2) -0.12809(7) 0.0764(7) Uani 1 1 d . . .
F12 F 0.14030(10) 0.48085(18) -0.08306(7) 0.0576(5) Uani 1 1 d . . .
F13 F 0.39823(8) 0.89072(17) 0.71359(7) 0.0487(5) Uani 1 1 d . . .
F14 F 0.36708(10) 0.9441(2) 0.80206(7) 0.0651(6) Uani 1 1 d . . .
F15 F 0.25701(12) 0.8730(2) 0.83036(7) 0.0728(7) Uani 1 1 d . . .
F16 F 0.17829(10) 0.7459(2) 0.76907(8) 0.0651(6) Uani 1 1 d . . .
F17 F 0.21025(8) 0.68754(16) 0.68076(7) 0.0452(4) Uani 1 1 d . . .
F18 F 0.51510(12) 0.7164(2) 0.79691(8) 0.0806(8) Uani 1 1 d . . .
F19 F 0.57011(10) 0.6428(2) 0.74556(10) 0.0773(7) Uani 1 1 d . . .
F20 F 0.53241(9) 0.81034(16) 0.73452(7) 0.0533(5) Uani 1 1 d . . .
F21 F 0.33438(11) 0.60244(18) 0.83035(7) 0.0621(6) Uani 1 1 d . . .
F22 F 0.27408(12) 0.4639(2) 0.88546(7) 0.0736(7) Uani 1 1 d . . .
F23 F 0.28125(11) 0.17032(17) 0.77062(8) 0.0615(6) Uani 1 1 d . . .
F24 F 0.33985(8) 0.30994(14) 0.71438(6) 0.0397(4) Uani 1 1 d . . .
N1 N 0.19685(10) 0.28103(19) 0.12626(8) 0.0261(5) Uani 1 1 d . . .
N2 N 0.07604(10) 0.26912(19) 0.06447(8) 0.0283(5) Uani 1 1 d . . .
N3 N 0.32209(10) 0.75578(19) 0.64774(8) 0.0265(5) Uani 1 1 d . . .
N4 N 0.44840(11) 0.6660(2) 0.67547(9) 0.0326(5) Uani 1 1 d . . .
O1 O 0.09350(8) 0.30850(15) 0.16905(6) 0.0267(4) Uani 1 1 d . . .
O2 O 0.14798(9) 0.45965(16) 0.06219(6) 0.0303(4) Uani 1 1 d . . .
O3 O 0.18099(17) 0.8699(3) -0.08391(11) 0.0833(10) Uani 1 1 d . . .
O4 O 0.38068(9) 0.67032(16) 0.57559(7) 0.0297(4) Uani 1 1 d . . .
O5 O 0.34386(9) 0.54225(16) 0.69300(7) 0.0319(4) Uani 1 1 d . . .
O6 O 0.24778(13) 0.2417(3) 0.85840(10) 0.0778(9) Uani 1 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 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'
F F 0.0171 0.0103 '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
_geom_angle_publ_flag
O1 Ti1 O2 167.01(8) . . ?
O1 Ti1 N2 92.11(8) . . ?
O2 Ti1 N2 81.63(8) . . ?
O1 Ti1 N1 81.25(8) . . ?
O2 Ti1 N1 86.74(8) . . ?
N2 Ti1 N1 83.70(8) . . ?
O1 Ti1 Cl1 95.79(6) . . ?
O2 Ti1 Cl1 95.34(6) . . ?
N2 Ti1 Cl1 87.96(6) . . ?
N1 Ti1 Cl1 171.03(6) . . ?
O1 Ti1 Cl2 94.83(6) . . ?
O2 Ti1 Cl2 89.84(6) . . ?
N2 Ti1 Cl2 169.01(7) . . ?
N1 Ti1 Cl2 88.94(6) . . ?
Cl1 Ti1 Cl2 99.78(3) . . ?
O4 Ti2 O5 165.62(9) . . ?
O4 Ti2 N4 94.93(9) . . ?
O5 Ti2 N4 83.29(9) . . ?
O4 Ti2 N3 81.28(8) . . ?
O5 Ti2 N3 84.34(8) . . ?
N4 Ti2 N3 82.75(8) . . ?
O4 Ti2 Cl3 98.22(6) . . ?
O5 Ti2 Cl3 95.98(6) . . ?
N4 Ti2 Cl3 88.10(7) . . ?
N3 Ti2 Cl3 170.75(6) . . ?
O4 Ti2 Cl4 91.32(6) . . ?
O5 Ti2 Cl4 88.53(6) . . ?
N4 Ti2 Cl4 169.38(7) . . ?
N3 Ti2 Cl4 89.74(6) . . ?
Cl3 Ti2 Cl4 99.51(4) . . ?
O1 C1 C6 117.1(2) . . ?
O1 C1 C2 121.0(2) . . ?
C6 C1 C2 121.9(2) . . ?
C3 C2 C1 115.2(3) . . ?
C3 C2 C7 122.2(3) . . ?
C1 C2 C7 122.5(2) . . ?
C4 C3 C2 123.5(3) . . ?
C4 C3 H3 118.3 . . ?
C2 C3 H3 118.3 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.6(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C1 119.7(2) . . ?
C5 C6 C11 118.1(2) . . ?
C1 C6 C11 122.2(2) . . ?
C9 C7 C2 111.9(2) . . ?
C9 C7 C8 107.3(3) . . ?
C2 C7 C8 111.4(3) . . ?
C9 C7 C10 109.2(3) . . ?
C2 C7 C10 108.2(3) . . ?
C8 C7 C10 108.8(3) . . ?
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 . . ?
N1 C11 C6 127.6(2) . . ?
N1 C11 H11 116.2 . . ?
C6 C11 H11 116.2 . . ?
C13 C12 C17 117.2(3) . . ?
C13 C12 N1 122.4(3) . . ?
C17 C12 N1 120.4(2) . . ?
F1 C13 C14 118.1(3) . . ?
F1 C13 C12 120.1(3) . . ?
C14 C13 C12 121.8(3) . . ?
F2 C14 C15 120.3(3) . . ?
F2 C14 C13 119.9(3) . . ?
C15 C14 C13 119.8(3) . . ?
F3 C15 C16 119.8(3) . . ?
F3 C15 C14 120.3(3) . . ?
C16 C15 C14 119.9(3) . . ?
F4 C16 C15 119.9(3) . . ?
F4 C16 C17 120.1(3) . . ?
C15 C16 C17 120.0(3) . . ?
F5 C17 C16 118.5(3) . . ?
F5 C17 C12 120.2(3) . . ?
C16 C17 C12 121.3(3) . . ?
C23 C18 C19 120.9(3) . . ?
C23 C18 N2 121.4(3) . . ?
C19 C18 N2 117.6(3) . . ?
C20 C19 C18 119.2(4) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 118.9(3) . . ?
C18 C23 H23 120.5 . . ?
C22 C23 H23 120.5 . . ?
N2 C24 C26 124.5(3) . . ?
N2 C24 C25 121.1(3) . . ?
C26 C24 C25 114.3(2) . . ?
F8 C25 F7 106.1(3) . . ?
F8 C25 F6 107.2(3) . . ?
F7 C25 F6 105.9(3) . . ?
F8 C25 C24 112.1(3) . . ?
F7 C25 C24 113.6(3) . . ?
F6 C25 C24 111.4(3) . . ?
C27 C26 C24 123.4(3) . . ?
C27 C26 H26 118.3 . . ?
C24 C26 H26 118.3 . . ?
O2 C27 C26 123.3(3) . . ?
O2 C27 C28 115.9(2) . . ?
C26 C27 C28 120.8(3) . . ?
C29 C28 C33 115.5(3) . . ?
C29 C28 C27 121.7(3) . . ?
C33 C28 C27 122.8(3) . . ?
F9 C29 C30 116.6(3) . . ?
F9 C29 C28 120.6(3) . . ?
C30 C29 C28 122.8(3) . . ?
F10 C30 C29 118.3(3) . . ?
F10 C30 C31 120.6(3) . . ?
C29 C30 C31 121.0(3) . . ?
O3 C31 C32 116.8(3) . . ?
O3 C31 C30 126.4(4) . . ?
C32 C31 C30 116.7(3) . . ?
F11 C32 C33 118.6(4) . . ?
F11 C32 C31 119.4(3) . . ?
C33 C32 C31 122.0(3) . . ?
F12 C33 C32 117.8(3) . . ?
F12 C33 C28 120.2(3) . . ?
C32 C33 C28 121.9(3) . . ?
O3 C34 H34A 109.5 . . ?
O3 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
O3 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O4 C35 C40 117.6(2) . . ?
O4 C35 C36 121.3(2) . . ?
C40 C35 C36 121.2(2) . . ?
C37 C36 C35 115.7(3) . . ?
C37 C36 C41 122.4(3) . . ?
C35 C36 C41 121.9(3) . . ?
C38 C37 C36 123.8(3) . . ?
C38 C37 H37 118.1 . . ?
C36 C37 H37 118.1 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 119.3(3) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C35 C40 C39 120.1(3) . . ?
C35 C40 C45 123.1(2) . . ?
C39 C40 C45 116.7(2) . . ?
C36 C41 C42 110.6(3) . . ?
C36 C41 C43 110.4(3) . . ?
C42 C41 C43 109.2(3) . . ?
C36 C41 C44 111.2(3) . . ?
C42 C41 C44 107.5(3) . . ?
C43 C41 C44 107.8(3) . . ?
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 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N3 C45 C40 126.7(3) . . ?
N3 C45 H45 116.7 . . ?
C40 C45 H45 116.7 . . ?
C51 C46 C47 116.9(2) . . ?
C51 C46 N3 121.4(2) . . ?
C47 C46 N3 121.6(2) . . ?
F13 C47 C48 118.2(3) . . ?
F13 C47 C46 119.8(2) . . ?
C48 C47 C46 122.0(3) . . ?
F14 C48 C49 120.2(3) . . ?
F14 C48 C47 120.2(3) . . ?
C49 C48 C47 119.6(3) . . ?
F15 C49 C48 119.8(3) . . ?
F15 C49 C50 120.5(3) . . ?
C48 C49 C50 119.7(3) . . ?
F16 C50 C49 119.5(3) . . ?
F16 C50 C51 120.5(3) . . ?
C49 C50 C51 120.0(3) . . ?
F17 C51 C46 119.3(3) . . ?
F17 C51 C50 118.9(3) . . ?
C46 C51 C50 121.8(3) . . ?
C57 C52 C53 120.2(3) . . ?
C57 C52 N4 119.8(3) . . ?
C53 C52 N4 120.0(3) . . ?
C54 C53 C52 119.2(4) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C55 C54 C53 121.1(3) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 119.7(4) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C55 C56 C57 120.3(4) . . ?
C55 C56 H56 119.9 . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 119.5(3) . . ?
C52 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
N4 C58 C60 125.3(3) . . ?
N4 C58 C59 120.7(3) . . ?
C60 C58 C59 113.9(3) . . ?
F20 C59 F18 106.4(3) . . ?
F20 C59 F19 108.1(3) . . ?
F18 C59 F19 106.9(3) . . ?
F20 C59 C58 113.5(3) . . ?
F18 C59 C58 110.7(3) . . ?
F19 C59 C58 110.9(3) . . ?
C61 C60 C58 124.3(3) . . ?
C61 C60 H60 117.8 . . ?
C58 C60 H60 117.8 . . ?
O5 C61 C60 123.9(3) . . ?
O5 C61 C62 115.0(2) . . ?
C60 C61 C62 121.1(3) . . ?
C63 C62 C67 115.8(3) . . ?
C63 C62 C61 124.2(3) . . ?
C67 C62 C61 120.0(3) . . ?
F21 C63 C64 118.2(3) . . ?
F21 C63 C62 120.0(3) . . ?
C64 C63 C62 121.8(3) . . ?
F22 C64 C63 118.6(3) . . ?
F22 C64 C65 119.6(3) . . ?
C63 C64 C65 121.7(3) . . ?
O6 C65 C64 121.9(3) . . ?
O6 C65 C66 121.0(4) . . ?
C64 C65 C66 117.0(3) . . ?
F23 C66 C67 119.9(3) . . ?
F23 C66 C65 119.4(3) . . ?
C67 C66 C65 120.7(3) . . ?
F24 C67 C66 118.0(3) . . ?
F24 C67 C62 119.1(3) . . ?
C66 C67 C62 122.9(3) . . ?
O6 C68 H68A 109.5 . . ?
O6 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
O6 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C11 N1 C12 112.9(2) . . ?
C11 N1 Ti1 124.53(18) . . ?
C12 N1 Ti1 122.42(17) . . ?
C24 N2 C18 120.3(2) . . ?
C24 N2 Ti1 123.33(19) . . ?
C18 N2 Ti1 116.24(16) . . ?
C45 N3 C46 113.5(2) . . ?
C45 N3 Ti2 123.10(18) . . ?
C46 N3 Ti2 123.17(16) . . ?
C58 N4 C52 120.2(2) . . ?
C58 N4 Ti2 125.8(2) . . ?
C52 N4 Ti2 113.56(17) . . ?
C1 O1 Ti1 146.95(17) . . ?
C27 O2 Ti1 128.15(18) . . ?
C31 O3 C34 121.3(3) . . ?
C35 O4 Ti2 141.67(17) . . ?
C61 O5 Ti2 135.94(19) . . ?
C68 O6 C65 120.9(3) . . ?
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 1.8209(18) . ?
Ti1 O2 1.9500(19) . ?
Ti1 N2 2.213(2) . ?
Ti1 N1 2.226(2) . ?
Ti1 Cl1 2.2639(8) . ?
Ti1 Cl2 2.2834(8) . ?
Ti2 O4 1.8282(19) . ?
Ti2 O5 1.9459(19) . ?
Ti2 N4 2.209(2) . ?
Ti2 N3 2.245(2) . ?
Ti2 Cl3 2.2544(9) . ?
Ti2 Cl4 2.2846(9) . ?
C1 O1 1.338(3) . ?
C1 C6 1.407(4) . ?
C1 C2 1.412(4) . ?
C2 C3 1.401(4) . ?
C2 C7 1.536(4) . ?
C3 C4 1.391(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.367(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9300 . ?
C6 C11 1.441(4) . ?
C7 C9 1.535(5) . ?
C7 C8 1.540(4) . ?
C7 C10 1.545(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 N1 1.304(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(4) . ?
C12 C17 1.392(4) . ?
C12 N1 1.439(3) . ?
C13 F1 1.342(4) . ?
C13 C14 1.380(4) . ?
C14 F2 1.339(4) . ?
C14 C15 1.369(5) . ?
C15 F3 1.341(4) . ?
C15 C16 1.377(5) . ?
C16 F4 1.341(4) . ?
C16 C17 1.379(4) . ?
C17 F5 1.331(3) . ?
C18 C23 1.371(4) . ?
C18 C19 1.387(4) . ?
C18 N2 1.449(3) . ?
C19 C20 1.379(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.367(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(5) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 N2 1.305(3) . ?
C24 C26 1.412(4) . ?
C24 C25 1.536(4) . ?
C25 F8 1.309(4) . ?
C25 F7 1.311(4) . ?
C25 F6 1.310(4) . ?
C26 C27 1.358(4) . ?
C26 H26 0.9300 . ?
C27 O2 1.313(3) . ?
C27 C28 1.489(4) . ?
C28 C29 1.384(4) . ?
C28 C33 1.399(4) . ?
C29 F9 1.340(3) . ?
C29 C30 1.381(4) . ?
C30 F10 1.343(4) . ?
C30 C31 1.385(5) . ?
C31 O3 1.356(4) . ?
C31 C32 1.386(5) . ?
C32 F11 1.349(4) . ?
C32 C33 1.370(5) . ?
C33 F12 1.343(4) . ?
C34 O3 1.404(5) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 O4 1.337(3) . ?
C35 C40 1.406(4) . ?
C35 C36 1.419(4) . ?
C36 C37 1.391(4) . ?
C36 C41 1.531(4) . ?
C37 C38 1.389(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.406(4) . ?
C39 H39 0.9300 . ?
C40 C45 1.442(4) . ?
C41 C42 1.534(6) . ?
C41 C43 1.529(5) . ?
C41 C44 1.542(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 N3 1.292(3) . ?
C45 H45 0.9300 . ?
C46 C51 1.381(4) . ?
C46 C47 1.387(4) . ?
C46 N3 1.438(3) . ?
C47 F13 1.342(3) . ?
C47 C48 1.377(4) . ?
C48 F14 1.336(4) . ?
C48 C49 1.372(5) . ?
C49 F15 1.338(3) . ?
C49 C50 1.377(5) . ?
C50 F16 1.338(3) . ?
C50 C51 1.373(4) . ?
C51 F17 1.340(3) . ?
C52 C57 1.387(5) . ?
C52 C53 1.385(4) . ?
C52 N4 1.451(4) . ?
C53 C54 1.385(5) . ?
C53 H53 0.9300 . ?
C54 C55 1.366(6) . ?
C54 H54 0.9300 . ?
C55 C56 1.382(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.387(5) . ?
C56 H56 0.9300 . ?
C57 H57 0.9300 . ?
C58 N4 1.315(4) . ?
C58 C60 1.411(4) . ?
C58 C59 1.547(4) . ?
C59 F20 1.317(4) . ?
C59 F18 1.328(4) . ?
C59 F19 1.324(4) . ?
C60 C61 1.364(4) . ?
C60 H60 0.9300 . ?
C61 O5 1.298(3) . ?
C61 C62 1.489(4) . ?
C62 C63 1.380(4) . ?
C62 C67 1.391(4) . ?
C63 F21 1.348(4) . ?
C63 C64 1.383(5) . ?
C64 F22 1.342(4) . ?
C64 C65 1.381(5) . ?
C65 O6 1.350(4) . ?
C65 C66 1.389(5) . ?
C66 F23 1.339(4) . ?
C66 C67 1.373(4) . ?
C67 F24 1.342(3) . ?
C68 O6 1.291(5) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
