#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:47:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179864 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/60/7016034.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_7016034
loop_
_publ_author_name
'Huang, Wei'
'Sun, Wen-Hua'
'Redshaw, Carl'
_publ_section_title
;
 2-(1-(Arylimino)propyl)quinolin-8-olate half-titanocene dichlorides:
 Synthesis, characterization and ethylene (co-)polymerization
 behaviour.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6802
_journal_page_last               6809
_journal_paper_doi               10.1039/c1dt10068h
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C25 H24 Cl2 N2 O Ti'
_chemical_formula_weight         487.26
_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                 117.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.856(5)
_cell_length_b                   13.807(3)
_cell_length_c                   16.621(3)
_cell_measurement_reflns_used    7251
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4785
_cell_measurement_theta_min      1.3835
_cell_volume                     4848(2)
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens XPREP'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19471
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0864
_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)+(0.0586P)²+51.7586P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2151
_refine_ls_wR_factor_ref         0.2254
_reflns_number_gt                4415
_reflns_number_total             5537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10068h.txt
_cod_data_source_block           C1
_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.

'_exptl_absorpt_correction_type' value 'Numerical'
changed to 'numerical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7016034
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 0.08642(4) 0.19379(6) 0.08599(6) 0.0237(2) Uani 1 1 d . . .
Cl2 Cl 0.14286(6) 0.08267(10) 0.21017(9) 0.0352(3) Uani 1 1 d . . .
Cl1 Cl 0.08313(6) 0.31449(10) -0.02418(9) 0.0366(3) Uani 1 1 d . . .
N1 N 0.18050(19) 0.1967(3) 0.1031(3) 0.0254(9) Uani 1 1 d . . .
O1 O 0.08473(17) 0.0938(3) 0.0018(3) 0.0329(8) Uani 1 1 d . . .
N2 N 0.1479(2) 0.3143(3) 0.1930(3) 0.0275(9) Uani 1 1 d . . .
C5 C 0.2508(2) 0.1230(4) 0.0517(4) 0.0310(11) Uani 1 1 d . . .
C6 C 0.1911(2) 0.1319(4) 0.0508(3) 0.0251(10) Uani 1 1 d . . .
C1 C 0.1373(2) 0.0761(4) -0.0046(3) 0.0269(10) Uani 1 1 d . . .
C7 C 0.2978(2) 0.1876(4) 0.1092(4) 0.0352(12) Uani 1 1 d . . .
H7A H 0.3385 0.1858 0.1118 0.042 Uiso 1 1 calc R . .
C9 C 0.2264(2) 0.2553(4) 0.1584(3) 0.0277(10) Uani 1 1 d . . .
C2 C 0.1448(3) 0.0088(4) -0.0609(4) 0.0359(12) Uani 1 1 d . . .
H2A H 0.1100 -0.0306 -0.0995 0.043 Uiso 1 1 calc R . .
C13 C 0.1264(3) 0.3821(4) 0.2391(4) 0.0340(12) Uani 1 1 d . . .
C10 C 0.2060(3) 0.3213(4) 0.2092(4) 0.0308(11) Uani 1 1 d . . .
C8 C 0.2864(2) 0.2530(4) 0.1611(4) 0.0308(11) Uani 1 1 d . . .
H8A H 0.3186 0.2967 0.1990 0.037 Uiso 1 1 calc R . .
C3 C 0.2025(3) -0.0018(5) -0.0615(4) 0.0408(14) Uani 1 1 d . . .
H3A H 0.2059 -0.0484 -0.1011 0.049 Uiso 1 1 calc R . .
C14 C 0.1048(3) 0.4735(5) 0.2013(5) 0.0512(17) Uani 1 1 d . . .
C4 C 0.2556(3) 0.0530(4) -0.0066(4) 0.0361(13) Uani 1 1 d . . .
H4A H 0.2944 0.0435 -0.0083 0.043 Uiso 1 1 calc R . .
C25 C -0.0217(3) 0.1318(4) 0.0182(4) 0.0399(14) Uani 1 1 d . . .
H25A H -0.0387 0.0774 -0.0265 0.048 Uiso 1 1 calc R . .
C11 C 0.2547(3) 0.3910(4) 0.2755(5) 0.0437(15) Uani 1 1 d . . .
H11A H 0.2775 0.4226 0.2457 0.052 Uiso 1 1 calc R . .
H11B H 0.2328 0.4421 0.2920 0.052 Uiso 1 1 calc R . .
C18 C 0.1275(3) 0.3538(5) 0.3209(4) 0.0455(15) Uani 1 1 d . . .
C24 C 0.0034(3) 0.1231(5) 0.1121(5) 0.0482(16) Uani 1 1 d . . .
H24A H 0.0068 0.0618 0.1461 0.058 Uiso 1 1 calc R . .
C16 C 0.0795(4) 0.5093(7) 0.3211(7) 0.074(3) Uani 1 1 d . . .
H16A H 0.0625 0.5531 0.3484 0.089 Uiso 1 1 calc R . .
C22 C -0.0001(3) 0.2814(4) 0.0765(5) 0.0432(15) Uani 1 1 d . . .
H22A H -0.0022 0.3535 0.0804 0.052 Uiso 1 1 calc R . .
C19 C 0.1087(5) 0.5077(6) 0.1189(7) 0.086(3) Uani 1 1 d . . .
H19A H 0.0913 0.5734 0.1035 0.130 Uiso 1 1 calc R . .
H19B H 0.0843 0.4641 0.0679 0.130 Uiso 1 1 calc R . .
H19C H 0.1530 0.5082 0.1310 0.130 Uiso 1 1 calc R . .
C20 C 0.1536(4) 0.2596(6) 0.3683(5) 0.0568(19) Uani 1 1 d . . .
H20A H 0.1693 0.2215 0.3333 0.085 Uiso 1 1 calc R . .
H20B H 0.1201 0.2235 0.3737 0.085 Uiso 1 1 calc R . .
H20C H 0.1884 0.2723 0.4291 0.085 Uiso 1 1 calc R . .
C17 C 0.1019(3) 0.4221(7) 0.3597(5) 0.063(2) Uani 1 1 d . . .
H17A H 0.1006 0.4057 0.4143 0.076 Uiso 1 1 calc R . .
C12 C 0.3019(3) 0.3404(6) 0.3606(5) 0.064(2) Uani 1 1 d . . .
H12A H 0.3324 0.3877 0.4016 0.096 Uiso 1 1 calc R . .
H12B H 0.3243 0.2907 0.3447 0.096 Uiso 1 1 calc R . .
H12C H 0.2796 0.3100 0.3909 0.096 Uiso 1 1 calc R . .
C23 C 0.0175(3) 0.2165(6) 0.1497(5) 0.0535(19) Uani 1 1 d . . .
H23A H 0.0300 0.2342 0.2142 0.064 Uiso 1 1 calc R . .
C21 C -0.0242(3) 0.2283(5) -0.0031(4) 0.0388(13) Uani 1 1 d . . .
H21A H -0.0445 0.2559 -0.0659 0.047 Uiso 1 1 calc R . .
C15 C 0.0812(3) 0.5339(6) 0.2442(7) 0.068(2) Uani 1 1 d . . .
H15A H 0.0655 0.5956 0.2182 0.082 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
_geom_angle_publ_flag
O1 Ti1 N1 77.22(16) . . ?
O1 Ti1 C22 126.5(2) . . ?
N1 Ti1 C22 147.60(19) . . ?
O1 Ti1 C23 129.1(2) . . ?
N1 Ti1 C23 148.3(2) . . ?
C22 Ti1 C23 35.0(2) . . ?
O1 Ti1 N2 146.15(15) . . ?
N1 Ti1 N2 68.95(15) . . ?
C22 Ti1 N2 84.67(19) . . ?
C23 Ti1 N2 83.6(2) . . ?
O1 Ti1 C21 92.73(19) . . ?
N1 Ti1 C21 150.30(19) . . ?
C22 Ti1 C21 33.9(2) . . ?
C23 Ti1 C21 56.8(2) . . ?
N2 Ti1 C21 116.22(19) . . ?
O1 Ti1 Cl2 88.89(12) . . ?
N1 Ti1 Cl2 76.29(12) . . ?
C22 Ti1 Cl2 120.74(18) . . ?
C23 Ti1 Cl2 85.9(2) . . ?
N2 Ti1 Cl2 84.28(11) . . ?
C21 Ti1 Cl2 132.07(15) . . ?
O1 Ti1 C24 95.5(2) . . ?
N1 Ti1 C24 152.04(19) . . ?
C22 Ti1 C24 56.6(2) . . ?
C23 Ti1 C24 34.2(2) . . ?
N2 Ti1 C24 114.8(2) . . ?
C21 Ti1 C24 55.5(2) . . ?
Cl2 Ti1 C24 76.61(16) . . ?
O1 Ti1 C25 75.85(18) . . ?
N1 Ti1 C25 153.07(18) . . ?
C22 Ti1 C25 55.8(2) . . ?
C23 Ti1 C25 56.3(2) . . ?
N2 Ti1 C25 137.98(18) . . ?
C21 Ti1 C25 33.0(2) . . ?
Cl2 Ti1 C25 102.80(16) . . ?
C24 Ti1 C25 33.3(2) . . ?
O1 Ti1 Cl1 87.87(12) . . ?
N1 Ti1 Cl1 75.69(12) . . ?
C22 Ti1 Cl1 82.91(18) . . ?
C23 Ti1 Cl1 117.3(2) . . ?
N2 Ti1 Cl1 82.96(11) . . ?
C21 Ti1 Cl1 76.07(15) . . ?
Cl2 Ti1 Cl1 151.82(6) . . ?
C24 Ti1 Cl1 131.58(16) . . ?
C25 Ti1 Cl1 103.51(16) . . ?
C9 N1 C6 120.5(4) . . ?
C9 N1 Ti1 125.8(3) . . ?
C6 N1 Ti1 113.8(3) . . ?
C1 O1 Ti1 118.8(3) . . ?
C10 N2 C13 116.9(4) . . ?
C10 N2 Ti1 116.0(3) . . ?
C13 N2 Ti1 127.0(3) . . ?
C7 C5 C4 127.6(5) . . ?
C7 C5 C6 115.6(5) . . ?
C4 C5 C6 116.8(5) . . ?
N1 C6 C1 113.3(4) . . ?
N1 C6 C5 122.4(5) . . ?
C1 C6 C5 124.3(5) . . ?
O1 C1 C2 126.8(5) . . ?
O1 C1 C6 117.0(4) . . ?
C2 C1 C6 116.2(5) . . ?
C8 C7 C5 121.3(5) . . ?
C8 C7 H7A 119.3 . . ?
C5 C7 H7A 119.3 . . ?
N1 C9 C8 120.5(5) . . ?
N1 C9 C10 112.8(4) . . ?
C8 C9 C10 126.7(5) . . ?
C1 C2 C3 121.0(5) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C14 C13 C18 121.6(6) . . ?
C14 C13 N2 119.6(5) . . ?
C18 C13 N2 118.8(5) . . ?
N2 C10 C9 116.5(5) . . ?
N2 C10 C11 125.9(5) . . ?
C9 C10 C11 117.6(5) . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C2 C3 C4 122.6(5) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C15 C14 C13 118.0(8) . . ?
C15 C14 C19 119.8(7) . . ?
C13 C14 C19 122.1(6) . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C21 C25 C24 108.5(6) . . ?
C21 C25 Ti1 71.8(3) . . ?
C24 C25 Ti1 72.6(3) . . ?
C21 C25 H25A 125.6 . . ?
C24 C25 H25A 125.6 . . ?
Ti1 C25 H25A 125.6 . . ?
C12 C11 C10 111.9(6) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C18 C17 115.7(7) . . ?
C13 C18 C20 124.6(6) . . ?
C17 C18 C20 119.7(7) . . ?
C25 C24 C23 108.0(6) . . ?
C25 C24 Ti1 74.1(3) . . ?
C23 C24 Ti1 70.3(3) . . ?
C25 C24 H24A 125.9 . . ?
C23 C24 H24A 125.9 . . ?
Ti1 C24 H24A 125.9 . . ?
C15 C16 C17 119.7(7) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C21 C22 C23 108.3(6) . . ?
C21 C22 Ti1 75.6(3) . . ?
C23 C22 Ti1 73.3(3) . . ?
C21 C22 H22A 125.4 . . ?
C23 C22 H22A 125.4 . . ?
Ti1 C22 H22A 125.4 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C17 C18 122.1(8) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
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 . . ?
C24 C23 C22 106.6(6) . . ?
C24 C23 Ti1 75.5(4) . . ?
C22 C23 Ti1 71.7(3) . . ?
C24 C23 H23A 126.3 . . ?
C22 C23 H23A 126.3 . . ?
Ti1 C23 H23A 126.3 . . ?
C25 C21 C22 108.6(6) . . ?
C25 C21 Ti1 75.2(3) . . ?
C22 C21 Ti1 70.5(3) . . ?
C25 C21 H21A 125.5 . . ?
C22 C21 H21A 125.5 . . ?
Ti1 C21 H21A 125.5 . . ?
C16 C15 C14 122.8(8) . . ?
C16 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?
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 1.953(4) . ?
Ti1 N1 2.128(4) . ?
Ti1 C22 2.334(5) . ?
Ti1 C23 2.355(6) . ?
Ti1 N2 2.379(4) . ?
Ti1 C21 2.398(6) . ?
Ti1 Cl2 2.4177(17) . ?
Ti1 C24 2.421(6) . ?
Ti1 C25 2.441(6) . ?
Ti1 Cl1 2.4502(16) . ?
N1 C9 1.328(6) . ?
N1 C6 1.352(6) . ?
O1 C1 1.330(6) . ?
N2 C10 1.287(7) . ?
N2 C13 1.446(6) . ?
C5 C7 1.403(8) . ?
C5 C4 1.410(8) . ?
C5 C6 1.422(7) . ?
C6 C1 1.412(7) . ?
C1 C2 1.387(7) . ?
C7 C8 1.362(8) . ?
C7 H7A 0.9500 . ?
C9 C8 1.409(7) . ?
C9 C10 1.470(7) . ?
C2 C3 1.391(8) . ?
C2 H2A 0.9500 . ?
C13 C14 1.397(9) . ?
C13 C18 1.403(9) . ?
C10 C11 1.518(8) . ?
C8 H8A 0.9500 . ?
C3 C4 1.391(8) . ?
C3 H3A 0.9500 . ?
C14 C15 1.376(10) . ?
C14 C19 1.492(12) . ?
C4 H4A 0.9500 . ?
C25 C21 1.373(8) . ?
C25 C24 1.393(9) . ?
C25 H25A 1.0000 . ?
C11 C12 1.509(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C18 C17 1.430(9) . ?
C18 C20 1.499(10) . ?
C24 C23 1.405(10) . ?
C24 H24A 1.0000 . ?
C16 C15 1.342(13) . ?
C16 C17 1.352(13) . ?
C16 H16A 0.9500 . ?
C22 C21 1.382(9) . ?
C22 C23 1.409(10) . ?
C22 H22A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23 H23A 1.0000 . ?
C21 H21A 1.0000 . ?
C15 H15A 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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ti1 N1 C9 179.4(4) . . . . ?
C22 Ti1 N1 C9 38.0(6) . . . . ?
C23 Ti1 N1 C9 -31.0(7) . . . . ?
N2 Ti1 N1 C9 0.4(4) . . . . ?
C21 Ti1 N1 C9 106.7(5) . . . . ?
Cl2 Ti1 N1 C9 -88.6(4) . . . . ?
C24 Ti1 N1 C9 -103.1(6) . . . . ?
C25 Ti1 N1 C9 -180.0(4) . . . . ?
Cl1 Ti1 N1 C9 88.3(4) . . . . ?
O1 Ti1 N1 C6 -0.2(3) . . . . ?
C22 Ti1 N1 C6 -141.5(4) . . . . ?
C23 Ti1 N1 C6 149.5(5) . . . . ?
N2 Ti1 N1 C6 -179.1(4) . . . . ?
C21 Ti1 N1 C6 -72.8(5) . . . . ?
Cl2 Ti1 N1 C6 91.8(3) . . . . ?
C24 Ti1 N1 C6 77.3(6) . . . . ?
C25 Ti1 N1 C6 0.5(6) . . . . ?
Cl1 Ti1 N1 C6 -91.2(3) . . . . ?
N1 Ti1 O1 C1 0.1(3) . . . . ?
C22 Ti1 O1 C1 155.5(4) . . . . ?
C23 Ti1 O1 C1 -160.0(4) . . . . ?
N2 Ti1 O1 C1 1.9(5) . . . . ?
C21 Ti1 O1 C1 151.8(4) . . . . ?
Cl2 Ti1 O1 C1 -76.1(4) . . . . ?
C24 Ti1 O1 C1 -152.5(4) . . . . ?
C25 Ti1 O1 C1 -179.6(4) . . . . ?
Cl1 Ti1 O1 C1 75.9(4) . . . . ?
O1 Ti1 N2 C10 -2.7(5) . . . . ?
N1 Ti1 N2 C10 -0.8(4) . . . . ?
C22 Ti1 N2 C10 -161.6(4) . . . . ?
C23 Ti1 N2 C10 163.2(4) . . . . ?
C21 Ti1 N2 C10 -148.8(4) . . . . ?
Cl2 Ti1 N2 C10 76.7(4) . . . . ?
C24 Ti1 N2 C10 149.0(4) . . . . ?
C25 Ti1 N2 C10 179.5(4) . . . . ?
Cl1 Ti1 N2 C10 -78.2(4) . . . . ?
O1 Ti1 N2 C13 175.1(4) . . . . ?
N1 Ti1 N2 C13 177.0(5) . . . . ?
C22 Ti1 N2 C13 16.2(4) . . . . ?
C23 Ti1 N2 C13 -18.9(5) . . . . ?
C21 Ti1 N2 C13 29.1(5) . . . . ?
Cl2 Ti1 N2 C13 -105.5(4) . . . . ?
C24 Ti1 N2 C13 -33.1(5) . . . . ?
C25 Ti1 N2 C13 -2.7(5) . . . . ?
Cl1 Ti1 N2 C13 99.7(4) . . . . ?
C9 N1 C6 C1 -179.3(4) . . . . ?
Ti1 N1 C6 C1 0.2(5) . . . . ?
C9 N1 C6 C5 -0.1(7) . . . . ?
Ti1 N1 C6 C5 179.4(4) . . . . ?
C7 C5 C6 N1 -1.4(7) . . . . ?
C4 C5 C6 N1 -179.6(5) . . . . ?
C7 C5 C6 C1 177.7(5) . . . . ?
C4 C5 C6 C1 -0.5(8) . . . . ?
Ti1 O1 C1 C2 -179.4(4) . . . . ?
Ti1 O1 C1 C6 0.0(6) . . . . ?
N1 C6 C1 O1 -0.2(6) . . . . ?
C5 C6 C1 O1 -179.4(5) . . . . ?
N1 C6 C1 C2 179.3(4) . . . . ?
C5 C6 C1 C2 0.1(8) . . . . ?
C4 C5 C7 C8 178.9(5) . . . . ?
C6 C5 C7 C8 1.0(8) . . . . ?
C6 N1 C9 C8 2.1(7) . . . . ?
Ti1 N1 C9 C8 -177.4(4) . . . . ?
C6 N1 C9 C10 179.5(4) . . . . ?
Ti1 N1 C9 C10 -0.1(6) . . . . ?
O1 C1 C2 C3 179.4(5) . . . . ?
C6 C1 C2 C3 0.0(8) . . . . ?
C10 N2 C13 C14 85.5(7) . . . . ?
Ti1 N2 C13 C14 -92.3(6) . . . . ?
C10 N2 C13 C18 -94.8(6) . . . . ?
Ti1 N2 C13 C18 87.3(6) . . . . ?
C13 N2 C10 C9 -177.0(5) . . . . ?
Ti1 N2 C10 C9 1.1(6) . . . . ?
C13 N2 C10 C11 3.0(8) . . . . ?
Ti1 N2 C10 C11 -178.9(5) . . . . ?
N1 C9 C10 N2 -0.7(7) . . . . ?
C8 C9 C10 N2 176.5(5) . . . . ?
N1 C9 C10 C11 179.3(5) . . . . ?
C8 C9 C10 C11 -3.5(8) . . . . ?
C5 C7 C8 C9 0.8(8) . . . . ?
N1 C9 C8 C7 -2.4(8) . . . . ?
C10 C9 C8 C7 -179.4(5) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C18 C13 C14 C15 -3.4(9) . . . . ?
N2 C13 C14 C15 176.2(6) . . . . ?
C18 C13 C14 C19 174.5(7) . . . . ?
N2 C13 C14 C19 -5.9(10) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C7 C5 C4 C3 -177.2(6) . . . . ?
C6 C5 C4 C3 0.7(8) . . . . ?
O1 Ti1 C25 C21 -118.6(4) . . . . ?
N1 Ti1 C25 C21 -119.3(5) . . . . ?
C22 Ti1 C25 C21 37.2(4) . . . . ?
C23 Ti1 C25 C21 79.7(4) . . . . ?
N2 Ti1 C25 C21 60.1(5) . . . . ?
Cl2 Ti1 C25 C21 155.8(3) . . . . ?
C24 Ti1 C25 C21 117.0(6) . . . . ?
Cl1 Ti1 C25 C21 -34.4(4) . . . . ?
O1 Ti1 C25 C24 124.4(4) . . . . ?
N1 Ti1 C25 C24 123.7(5) . . . . ?
C22 Ti1 C25 C24 -79.8(4) . . . . ?
C23 Ti1 C25 C24 -37.3(4) . . . . ?
N2 Ti1 C25 C24 -56.8(5) . . . . ?
C21 Ti1 C25 C24 -117.0(6) . . . . ?
Cl2 Ti1 C25 C24 38.9(4) . . . . ?
Cl1 Ti1 C25 C24 -151.3(4) . . . . ?
N2 C10 C11 C12 105.8(7) . . . . ?
C9 C10 C11 C12 -74.2(7) . . . . ?
C14 C13 C18 C17 3.4(8) . . . . ?
N2 C13 C18 C17 -176.2(5) . . . . ?
C14 C13 C18 C20 -176.1(6) . . . . ?
N2 C13 C18 C20 4.3(9) . . . . ?
C21 C25 C24 C23 -0.6(7) . . . . ?
Ti1 C25 C24 C23 62.6(4) . . . . ?
C21 C25 C24 Ti1 -63.2(4) . . . . ?
O1 Ti1 C24 C25 -53.5(4) . . . . ?
N1 Ti1 C24 C25 -126.6(4) . . . . ?
C22 Ti1 C24 C25 77.2(4) . . . . ?
C23 Ti1 C24 C25 116.2(6) . . . . ?
N2 Ti1 C24 C25 141.9(4) . . . . ?
C21 Ti1 C24 C25 36.0(4) . . . . ?
Cl2 Ti1 C24 C25 -141.0(4) . . . . ?
Cl1 Ti1 C24 C25 38.6(5) . . . . ?
O1 Ti1 C24 C23 -169.7(4) . . . . ?
N1 Ti1 C24 C23 117.2(5) . . . . ?
C22 Ti1 C24 C23 -39.1(4) . . . . ?
N2 Ti1 C24 C23 25.7(5) . . . . ?
C21 Ti1 C24 C23 -80.2(4) . . . . ?
Cl2 Ti1 C24 C23 102.8(4) . . . . ?
C25 Ti1 C24 C23 -116.2(6) . . . . ?
Cl1 Ti1 C24 C23 -77.6(5) . . . . ?
O1 Ti1 C22 C21 -6.5(5) . . . . ?
N1 Ti1 C22 C21 124.2(4) . . . . ?
C23 Ti1 C22 C21 -114.6(5) . . . . ?
N2 Ti1 C22 C21 159.1(4) . . . . ?
Cl2 Ti1 C22 C21 -120.8(4) . . . . ?
C24 Ti1 C22 C21 -76.4(4) . . . . ?
C25 Ti1 C22 C21 -36.1(4) . . . . ?
Cl1 Ti1 C22 C21 75.5(4) . . . . ?
O1 Ti1 C22 C23 108.1(4) . . . . ?
N1 Ti1 C22 C23 -121.3(4) . . . . ?
N2 Ti1 C22 C23 -86.4(4) . . . . ?
C21 Ti1 C22 C23 114.6(5) . . . . ?
Cl2 Ti1 C22 C23 -6.3(4) . . . . ?
C24 Ti1 C22 C23 38.1(4) . . . . ?
C25 Ti1 C22 C23 78.4(4) . . . . ?
Cl1 Ti1 C22 C23 -169.9(4) . . . . ?
C15 C16 C17 C18 -0.3(11) . . . . ?
C13 C18 C17 C16 -1.6(9) . . . . ?
C20 C18 C17 C16 178.0(6) . . . . ?
C25 C24 C23 C22 0.3(7) . . . . ?
Ti1 C24 C23 C22 65.4(4) . . . . ?
C25 C24 C23 Ti1 -65.1(4) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
Ti1 C22 C23 C24 -68.0(4) . . . . ?
C21 C22 C23 Ti1 68.1(4) . . . . ?
O1 Ti1 C23 C24 13.2(5) . . . . ?
N1 Ti1 C23 C24 -127.4(4) . . . . ?
C22 Ti1 C23 C24 113.4(6) . . . . ?
N2 Ti1 C23 C24 -156.7(4) . . . . ?
C21 Ti1 C23 C24 76.1(4) . . . . ?
Cl2 Ti1 C23 C24 -72.0(4) . . . . ?
C25 Ti1 C23 C24 36.3(4) . . . . ?
Cl1 Ti1 C23 C24 124.7(4) . . . . ?
O1 Ti1 C23 C22 -100.1(4) . . . . ?
N1 Ti1 C23 C22 119.2(4) . . . . ?
N2 Ti1 C23 C22 89.9(4) . . . . ?
C21 Ti1 C23 C22 -37.3(4) . . . . ?
Cl2 Ti1 C23 C22 174.6(4) . . . . ?
C24 Ti1 C23 C22 -113.4(6) . . . . ?
C25 Ti1 C23 C22 -77.1(4) . . . . ?
Cl1 Ti1 C23 C22 11.3(4) . . . . ?
C24 C25 C21 C22 0.6(7) . . . . ?
Ti1 C25 C21 C22 -63.1(4) . . . . ?
C24 C25 C21 Ti1 63.7(4) . . . . ?
C23 C22 C21 C25 -0.4(6) . . . . ?
Ti1 C22 C21 C25 66.1(4) . . . . ?
C23 C22 C21 Ti1 -66.6(4) . . . . ?
O1 Ti1 C21 C25 58.4(4) . . . . ?
N1 Ti1 C21 C25 127.1(4) . . . . ?
C22 Ti1 C21 C25 -116.3(6) . . . . ?
C23 Ti1 C21 C25 -77.8(4) . . . . ?
N2 Ti1 C21 C25 -139.7(4) . . . . ?
Cl2 Ti1 C21 C25 -32.5(5) . . . . ?
C24 Ti1 C21 C25 -36.4(4) . . . . ?
Cl1 Ti1 C21 C25 145.6(4) . . . . ?
O1 Ti1 C21 C22 174.8(4) . . . . ?
N1 Ti1 C21 C22 -116.5(5) . . . . ?
C23 Ti1 C21 C22 38.5(4) . . . . ?
N2 Ti1 C21 C22 -23.4(4) . . . . ?
Cl2 Ti1 C21 C22 83.8(4) . . . . ?
C24 Ti1 C21 C22 79.9(4) . . . . ?
C25 Ti1 C21 C22 116.3(6) . . . . ?
Cl1 Ti1 C21 C22 -98.1(4) . . . . ?
C17 C16 C15 C14 0.4(12) . . . . ?
C13 C14 C15 C16 1.4(11) . . . . ?
C19 C14 C15 C16 -176.5(8) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 1.000 -0.157 0.250 121.2 8.4
2 1.000 0.157 0.750 121.0 8.1
3 0.679 0.118 0.114 45.6 1.7
4 0.321 0.118 0.386 45.5 0.7
5 0.500 0.343 0.250 121.0 8.4
6 0.179 0.382 0.614 45.7 0.9
7 0.821 0.382 0.886 45.5 0.1
8 0.500 0.657 0.750 121.0 8.1
9 0.179 0.618 0.114 45.5 1.7
10 0.821 0.618 0.386 45.4 0.7
11 0.679 0.882 0.614 45.7 0.9
12 0.321 0.882 0.886 45.5 0.1
