#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:51:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180158 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/54/7105495.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_7105495
loop_
_publ_author_name
'Ijpeij, Edwin G.'
'Coussens, Betty'
'Zuideveld, Martin A.'
'van Doremaele, Gerard H. J.'
'Mountford, Philip'
'Lutz, Martin'
'Spek, Anthony L.'
_publ_section_title
;
 Synthesis, solid state and DFT structure and olefin polymerization
 capability of a unique base-free dimeric methyl titanium dication
;
_journal_issue                   19
_journal_name_full               'Chemical Communications'
_journal_page_first              3339
_journal_page_last               3341
_journal_paper_doi               10.1039/b925781k
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C48 H70 F4 N4 Ti2, 2(C24 B F20)'
_chemical_formula_sum            'C96 H70 B2 F44 N4 Ti2'
_chemical_formula_weight         2232.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.738(1)
_cell_angle_beta                 105.857(2)
_cell_angle_gamma                96.491(2)
_cell_formula_units_Z            1
_cell_length_a                   13.1212(4)
_cell_length_b                   13.2408(3)
_cell_length_c                   18.5640(3)
_cell_measurement_reflns_used    39432
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.63
_cell_volume                     2924.54(13)
_computing_cell_refinement       Peakref
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Pixel15, Sadabs, SQUEEZE'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            53377
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.247
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12979
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0906P)²+0.8592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1335
_refine_ls_wR_factor_ref         0.1388
_reflns_number_gt                11363
_reflns_number_total             12979
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b925781k.txt
_cod_data_source_block           Compound_3_[BF20]2
_cod_original_cell_volume        2924.53(13)
_cod_database_code               7105495
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.01865(2) 0.078981(19) 0.082356(15) 0.01758(8) Uani 1 1 d . . .
F2 F 0.14876(11) 0.09528(11) 0.37397(7) 0.0492(3) Uani 1 1 d . . .
F3 F 0.27652(9) -0.03174(10) 0.16030(7) 0.0396(3) Uani 1 1 d . . .
N1 N 0.05426(10) 0.01239(10) 0.15501(8) 0.0225(3) Uani 1 1 d . . .
N2 N 0.04022(11) -0.10574(10) 0.22739(8) 0.0242(3) Uani 1 1 d . . .
C1 C 0.09439(12) -0.02471(12) 0.21372(9) 0.0225(3) Uani 1 1 d . . .
C2 C 0.20781(13) 0.02764(12) 0.26556(9) 0.0261(3) Uani 1 1 d . . .
C3 C 0.23165(16) 0.09072(15) 0.34345(11) 0.0360(4) Uani 1 1 d . . .
C4 C 0.33416(19) 0.14699(16) 0.39048(13) 0.0480(5) Uani 1 1 d . . .
H4 H 0.3473 0.1880 0.4439 0.058 Uiso 1 1 calc R . .
C5 C 0.41704(18) 0.14234(18) 0.35806(15) 0.0506(5) Uani 1 1 d . . .
H5 H 0.4879 0.1812 0.3895 0.061 Uiso 1 1 calc R . .
C6 C 0.39867(16) 0.08184(18) 0.28037(14) 0.0448(5) Uani 1 1 d . . .
H6 H 0.4560 0.0782 0.2583 0.054 Uiso 1 1 calc R . .
C7 C 0.29493(14) 0.02710(14) 0.23610(11) 0.0318(4) Uani 1 1 d . . .
C8 C -0.07643(13) -0.14782(13) 0.17727(10) 0.0262(3) Uani 1 1 d . . .
H8 H -0.0851 -0.1252 0.1291 0.031 Uiso 1 1 calc R . .
C9 C -0.15047(16) -0.09341(17) 0.21915(12) 0.0395(4) Uani 1 1 d . . .
H9A H -0.1522 -0.1204 0.2631 0.059 Uiso 1 1 calc R . .
H9B H -0.2237 -0.1091 0.1818 0.059 Uiso 1 1 calc R . .
H9C H -0.1230 -0.0158 0.2394 0.059 Uiso 1 1 calc R . .
C10 C -0.11070(14) -0.26871(13) 0.14838(10) 0.0300(3) Uani 1 1 d . . .
H10A H -0.0589 -0.3003 0.1246 0.045 Uiso 1 1 calc R . .
H10B H -0.1828 -0.2899 0.1089 0.045 Uiso 1 1 calc R . .
H10C H -0.1126 -0.2942 0.1929 0.045 Uiso 1 1 calc R . .
C11 C 0.09640(14) -0.15366(13) 0.28787(10) 0.0284(3) Uani 1 1 d . . .
H11 H 0.1641 -0.1001 0.3220 0.034 Uiso 1 1 calc R . .
C12 C 0.13282(17) -0.25452(16) 0.24992(12) 0.0377(4) Uani 1 1 d . . .
H12A H 0.0700 -0.3138 0.2232 0.057 Uiso 1 1 calc R . .
H12B H 0.1852 -0.2730 0.2908 0.057 Uiso 1 1 calc R . .
H12C H 0.1667 -0.2416 0.2114 0.057 Uiso 1 1 calc R . .
C13 C 0.03246(19) -0.1689(2) 0.34268(12) 0.0459(5) Uani 1 1 d . . .
H13A H 0.0099 -0.1020 0.3638 0.069 Uiso 1 1 calc R . .
H13B H 0.0780 -0.1882 0.3863 0.069 Uiso 1 1 calc R . .
H13C H -0.0316 -0.2261 0.3132 0.069 Uiso 1 1 calc R . .
C14 C -0.03509(12) 0.23259(11) 0.05005(9) 0.0206(3) Uani 1 1 d . . .
C15 C -0.09211(13) 0.20769(11) 0.10020(10) 0.0248(3) Uani 1 1 d . . .
C16 C -0.01484(14) 0.22170(12) 0.17482(10) 0.0271(3) Uani 1 1 d . . .
C17 C 0.08987(13) 0.25413(12) 0.17041(9) 0.0255(3) Uani 1 1 d . . .
C18 C 0.07715(12) 0.26155(11) 0.09343(9) 0.0215(3) Uani 1 1 d . . .
C19 C -0.08377(14) 0.23683(13) -0.03184(10) 0.0276(3) Uani 1 1 d . . .
H19A H -0.0713 0.3113 -0.0316 0.041 Uiso 1 1 calc R . .
H19B H -0.1617 0.2077 -0.0502 0.041 Uiso 1 1 calc R . .
H19C H -0.0501 0.1943 -0.0673 0.041 Uiso 1 1 calc R . .
C20 C -0.21296(14) 0.18355(14) 0.08128(13) 0.0358(4) Uani 1 1 d . . .
H20A H -0.2332 0.1290 0.1043 0.054 Uiso 1 1 calc R . .
H20B H -0.2473 0.1569 0.0239 0.054 Uiso 1 1 calc R . .
H20C H -0.2371 0.2490 0.1033 0.054 Uiso 1 1 calc R . .
C21 C -0.0412(2) 0.21429(16) 0.24716(12) 0.0439(5) Uani 1 1 d . . .
H21A H 0.0172 0.1908 0.2801 0.066 Uiso 1 1 calc R . .
H21B H -0.1091 0.1625 0.2315 0.066 Uiso 1 1 calc R . .
H21C H -0.0490 0.2847 0.2771 0.066 Uiso 1 1 calc R . .
C22 C 0.19500(17) 0.28781(15) 0.23716(11) 0.0395(4) Uani 1 1 d . . .
H22A H 0.2156 0.3662 0.2570 0.059 Uiso 1 1 calc R . .
H22B H 0.2515 0.2583 0.2182 0.059 Uiso 1 1 calc R . .
H22C H 0.1864 0.2609 0.2798 0.059 Uiso 1 1 calc R . .
C23 C 0.16524(13) 0.30518(13) 0.06632(11) 0.0299(3) Uani 1 1 d . . .
H23A H 0.1487 0.2700 0.0096 0.045 Uiso 1 1 calc R . .
H23B H 0.2343 0.2916 0.0949 0.045 Uiso 1 1 calc R . .
H23C H 0.1703 0.3825 0.0768 0.045 Uiso 1 1 calc R . .
C24 C 0.13174(12) 0.03345(12) 0.01216(9) 0.0220(3) Uani 1 1 d D . .
H24A H 0.1608(16) 0.1036(9) 0.0491(9) 0.033 Uiso 1 1 d D . .
H24B H 0.1469(17) 0.0306(15) -0.0365(7) 0.033 Uiso 1 1 d D . .
H24C H 0.1679(16) -0.0185(12) 0.0328(10) 0.033 Uiso 1 1 d D . .
F4 F 0.51226(9) 0.33399(8) 0.29008(6) 0.0367(2) Uani 1 1 d . . .
F5 F 0.54463(13) 0.40520(11) 0.44270(8) 0.0552(4) Uani 1 1 d . . .
F6 F 0.67567(15) 0.59962(12) 0.53358(7) 0.0623(4) Uani 1 1 d . . .
F7 F 0.76894(12) 0.72321(10) 0.46347(7) 0.0513(3) Uani 1 1 d . . .
F8 F 0.73923(9) 0.65270(8) 0.30930(6) 0.0348(2) Uani 1 1 d . . .
F9 F 0.83987(8) 0.46946(9) 0.29561(6) 0.0328(2) Uani 1 1 d . . .
F10 F 1.01315(8) 0.48116(9) 0.24934(7) 0.0374(2) Uani 1 1 d . . .
F11 F 0.99694(8) 0.48378(8) 0.10005(7) 0.0372(2) Uani 1 1 d . . .
F12 F 0.79940(9) 0.46762(9) -0.00311(6) 0.0360(2) Uani 1 1 d . . .
F13 F 0.62222(8) 0.45386(8) 0.04127(6) 0.0302(2) Uani 1 1 d . . .
F14 F 0.66254(8) 0.66016(8) 0.14807(7) 0.0339(2) Uani 1 1 d . . .
F15 F 0.53295(10) 0.79488(9) 0.12414(9) 0.0472(3) Uani 1 1 d . . .
F16 F 0.33136(10) 0.76249(10) 0.13783(9) 0.0521(3) Uani 1 1 d . . .
F17 F 0.26205(9) 0.58699(10) 0.17579(8) 0.0426(3) Uani 1 1 d . . .
F18 F 0.39079(8) 0.45025(8) 0.20046(6) 0.0312(2) Uani 1 1 d . . .
F19 F 0.40917(8) 0.36759(8) 0.04297(6) 0.0306(2) Uani 1 1 d . . .
F20 F 0.32251(8) 0.16316(9) -0.03165(6) 0.0357(2) Uani 1 1 d . . .
F21 F 0.40475(9) 0.00795(8) 0.02238(7) 0.0401(3) Uani 1 1 d . . .
F22 F 0.58333(10) 0.06476(8) 0.15274(7) 0.0390(3) Uani 1 1 d . . .
F23 F 0.67414(8) 0.27087(8) 0.22926(6) 0.0305(2) Uani 1 1 d . . .
C25 C 0.62743(13) 0.48780(12) 0.29040(9) 0.0249(3) Uani 1 1 d . . .
C26 C 0.57919(15) 0.43008(14) 0.32930(10) 0.0303(3) Uani 1 1 d . . .
C27 C 0.59432(18) 0.46618(16) 0.40970(11) 0.0388(4) Uani 1 1 d . . .
C28 C 0.65896(19) 0.56380(17) 0.45560(11) 0.0426(5) Uani 1 1 d . . .
C29 C 0.70668(17) 0.62566(15) 0.41986(11) 0.0371(4) Uani 1 1 d . . .
C30 C 0.69015(14) 0.58706(13) 0.33998(10) 0.0290(3) Uani 1 1 d . . .
C31 C 0.72068(12) 0.46665(11) 0.17198(9) 0.0215(3) Uani 1 1 d . . .
C32 C 0.82344(13) 0.47040(12) 0.22081(10) 0.0248(3) Uani 1 1 d . . .
C33 C 0.91598(13) 0.47534(12) 0.19795(11) 0.0282(3) Uani 1 1 d . . .
C34 C 0.90834(13) 0.47469(12) 0.12250(11) 0.0282(3) Uani 1 1 d . . .
C35 C 0.80777(13) 0.46735(12) 0.07040(10) 0.0263(3) Uani 1 1 d . . .
C36 C 0.71769(12) 0.46246(12) 0.09554(9) 0.0236(3) Uani 1 1 d . . .
C37 C 0.53240(12) 0.54432(12) 0.17250(9) 0.0228(3) Uani 1 1 d . . .
C38 C 0.56329(13) 0.63563(13) 0.15437(10) 0.0262(3) Uani 1 1 d . . .
C39 C 0.49778(15) 0.70876(14) 0.14239(11) 0.0317(4) Uani 1 1 d . . .
C40 C 0.39602(15) 0.69254(15) 0.14922(12) 0.0346(4) Uani 1 1 d . . .
C41 C 0.36102(13) 0.60435(14) 0.16840(11) 0.0309(3) Uani 1 1 d . . .
C42 C 0.42952(13) 0.53434(13) 0.18008(10) 0.0254(3) Uani 1 1 d . . .
C43 C 0.54432(12) 0.33200(12) 0.14366(9) 0.0222(3) Uani 1 1 d . . .
C44 C 0.45606(12) 0.29755(13) 0.07472(9) 0.0238(3) Uani 1 1 d . . .
C45 C 0.40890(13) 0.19053(14) 0.03387(9) 0.0272(3) Uani 1 1 d . . .
C46 C 0.45045(14) 0.11214(13) 0.06072(10) 0.0293(3) Uani 1 1 d . . .
C47 C 0.54035(14) 0.14078(13) 0.12668(10) 0.0275(3) Uani 1 1 d . . .
C48 C 0.58520(13) 0.24831(12) 0.16539(9) 0.0239(3) Uani 1 1 d . . .
B1 B 0.60665(13) 0.45718(13) 0.19414(10) 0.0213(3) 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'
B B 0.0013 0.0007 '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'
N N 0.0061 0.0033 '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
N1 Ti1 C24 101.77(6) . . ?
N1 Ti1 C24 104.40(6) . 2 ?
C24 Ti1 C24 94.83(5) . 2 ?
N1 Ti1 C17 96.03(6) . . ?
C24 Ti1 C17 108.77(6) . . ?
C24 Ti1 C17 144.86(6) 2 . ?
N1 Ti1 C16 90.52(6) . . ?
C24 Ti1 C16 143.56(6) . . ?
C24 Ti1 C16 115.34(6) 2 . ?
C17 Ti1 C16 35.17(6) . . ?
N1 Ti1 C15 118.35(6) . . ?
C24 Ti1 C15 138.17(6) . . ?
C24 Ti1 C15 86.70(5) 2 . ?
C17 Ti1 C15 58.32(6) . . ?
C16 Ti1 C15 35.06(6) . . ?
N1 Ti1 C18 129.00(6) . . ?
C24 Ti1 C18 88.53(5) . . ?
C24 Ti1 C18 124.57(5) 2 . ?
C17 Ti1 C18 34.96(5) . . ?
C16 Ti1 C18 58.08(5) . . ?
C15 Ti1 C18 57.81(5) . . ?
N1 Ti1 C14 148.46(6) . . ?
C24 Ti1 C14 103.54(5) . . ?
C24 Ti1 C14 91.93(5) 2 . ?
C17 Ti1 C14 58.00(5) . . ?
C16 Ti1 C14 57.98(5) . . ?
C15 Ti1 C14 34.70(5) . . ?
C18 Ti1 C14 34.57(5) . . ?
N1 Ti1 Ti1 109.55(4) . 2 ?
C24 Ti1 Ti1 47.77(4) . 2 ?
C24 Ti1 Ti1 47.05(4) 2 2 ?
C17 Ti1 Ti1 147.57(4) . 2 ?
C16 Ti1 Ti1 155.37(5) . 2 ?
C15 Ti1 Ti1 120.30(4) . 2 ?
C18 Ti1 Ti1 113.75(4) . 2 ?
C14 Ti1 Ti1 101.36(4) . 2 ?
N1 Ti1 H24A 104.4(5) . . ?
C24 Ti1 H24A 24.9(2) . . ?
C24 Ti1 H24A 117.2(3) 2 . ?
C17 Ti1 H24A 83.9(2) . . ?
C16 Ti1 H24A 118.8(2) . . ?
C15 Ti1 H24A 123.8(4) . . ?
C18 Ti1 H24A 67.3(3) . . ?
C14 Ti1 H24A 91.2(4) . . ?
Ti1 Ti1 H24A 70.9(3) 2 . ?
C1 N1 Ti1 170.97(12) . . ?
C1 N2 C11 120.45(13) . . ?
C1 N2 C8 116.89(12) . . ?
C11 N2 C8 122.62(13) . . ?
N1 C1 N2 123.67(14) . . ?
N1 C1 C2 116.27(13) . . ?
N2 C1 C2 120.05(13) . . ?
C3 C2 C7 115.22(16) . . ?
C3 C2 C1 122.31(16) . . ?
C7 C2 C1 122.02(15) . . ?
F2 C3 C4 119.37(18) . . ?
F2 C3 C2 117.16(16) . . ?
C4 C3 C2 123.5(2) . . ?
C5 C4 C3 118.5(2) . . ?
C5 C4 H4 120.8 . . ?
C3 C4 H4 120.8 . . ?
C4 C5 C6 121.08(19) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C7 C6 C5 118.1(2) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
F3 C7 C6 118.33(18) . . ?
F3 C7 C2 118.01(15) . . ?
C6 C7 C2 123.66(18) . . ?
N2 C8 C10 114.64(13) . . ?
N2 C8 C9 110.44(14) . . ?
C10 C8 C9 112.28(14) . . ?
N2 C8 H8 106.3 . . ?
C10 C8 H8 106.3 . . ?
C9 C8 H8 106.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C13 113.14(15) . . ?
N2 C11 C12 111.43(14) . . ?
C13 C11 C12 113.58(16) . . ?
N2 C11 H11 106.0 . . ?
C13 C11 H11 106.0 . . ?
C12 C11 H11 106.0 . . ?
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 . . ?
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 . . ?
C18 C14 C15 108.02(13) . . ?
C18 C14 C19 125.16(14) . . ?
C15 C14 C19 126.64(14) . . ?
C18 C14 Ti1 72.32(8) . . ?
C15 C14 Ti1 71.80(8) . . ?
C19 C14 Ti1 125.33(10) . . ?
C14 C15 C16 107.96(13) . . ?
C14 C15 C20 126.05(16) . . ?
C16 C15 C20 125.63(16) . . ?
C14 C15 Ti1 73.50(8) . . ?
C16 C15 Ti1 71.72(9) . . ?
C20 C15 Ti1 125.85(10) . . ?
C17 C16 C15 107.99(14) . . ?
C17 C16 C21 126.36(17) . . ?
C15 C16 C21 125.37(17) . . ?
C17 C16 Ti1 72.34(9) . . ?
C15 C16 Ti1 73.22(8) . . ?
C21 C16 Ti1 124.89(11) . . ?
C16 C17 C18 107.93(14) . . ?
C16 C17 C22 126.72(16) . . ?
C18 C17 C22 124.98(15) . . ?
C16 C17 Ti1 72.48(9) . . ?
C18 C17 Ti1 73.79(8) . . ?
C22 C17 Ti1 124.97(11) . . ?
C14 C18 C17 108.10(13) . . ?
C14 C18 C23 125.79(14) . . ?
C17 C18 C23 125.73(14) . . ?
C14 C18 Ti1 73.11(8) . . ?
C17 C18 Ti1 71.25(8) . . ?
C23 C18 Ti1 126.97(11) . . ?
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 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Ti1 C24 Ti1 85.18(5) . 2 ?
Ti1 C24 H24A 70.4(12) . . ?
Ti1 C24 H24A 145.5(12) 2 . ?
Ti1 C24 H24B 145.0(12) . . ?
Ti1 C24 H24B 76.9(12) 2 . ?
H24A C24 H24B 109.4(14) . . ?
Ti1 C24 H24C 105.7(12) . . ?
Ti1 C24 H24C 100.2(12) 2 . ?
H24A C24 H24C 109.5(14) . . ?
H24B C24 H24C 106.9(14) . . ?
C30 C25 C26 113.22(15) . . ?
C30 C25 B1 118.90(14) . . ?
C26 C25 B1 127.47(14) . . ?
F4 C26 C27 114.87(15) . . ?
F4 C26 C25 121.47(15) . . ?
C27 C26 C25 123.66(16) . . ?
F5 C27 C28 119.86(17) . . ?
F5 C27 C26 119.88(18) . . ?
C28 C27 C26 120.26(17) . . ?
F6 C28 C27 121.20(19) . . ?
F6 C28 C29 120.21(19) . . ?
C27 C28 C29 118.59(17) . . ?
F7 C29 C30 120.66(18) . . ?
F7 C29 C28 119.81(17) . . ?
C30 C29 C28 119.53(17) . . ?
F8 C30 C29 115.97(15) . . ?
F8 C30 C25 119.32(15) . . ?
C29 C30 C25 124.71(16) . . ?
C32 C31 C36 113.32(14) . . ?
C32 C31 B1 126.75(14) . . ?
C36 C31 B1 119.73(13) . . ?
F9 C32 C31 121.07(14) . . ?
F9 C32 C33 114.87(14) . . ?
C31 C32 C33 124.06(15) . . ?
F10 C33 C34 119.70(15) . . ?
F10 C33 C32 120.49(16) . . ?
C34 C33 C32 119.81(15) . . ?
F11 C34 C33 120.90(15) . . ?
F11 C34 C35 120.27(16) . . ?
C33 C34 C35 118.81(15) . . ?
F12 C35 C34 119.37(14) . . ?
F12 C35 C36 121.09(15) . . ?
C34 C35 C36 119.52(15) . . ?
F13 C36 C35 116.23(14) . . ?
F13 C36 C31 119.38(13) . . ?
C35 C36 C31 124.39(15) . . ?
C38 C37 C42 113.27(14) . . ?
C38 C37 B1 127.87(13) . . ?
C42 C37 B1 118.54(13) . . ?
F14 C38 C37 121.11(14) . . ?
F14 C38 C39 114.86(14) . . ?
C37 C38 C39 124.02(15) . . ?
F15 C39 C40 119.88(15) . . ?
F15 C39 C38 120.62(16) . . ?
C40 C39 C38 119.51(16) . . ?
F16 C40 C39 120.38(17) . . ?
F16 C40 C41 120.21(17) . . ?
C39 C40 C41 119.41(15) . . ?
F17 C41 C40 120.53(15) . . ?
F17 C41 C42 120.67(16) . . ?
C40 C41 C42 118.80(15) . . ?
F18 C42 C41 115.76(14) . . ?
F18 C42 C37 119.28(14) . . ?
C41 C42 C37 124.96(15) . . ?
C48 C43 C44 113.36(14) . . ?
C48 C43 B1 119.89(13) . . ?
C44 C43 B1 126.54(14) . . ?
F19 C44 C45 114.76(14) . . ?
F19 C44 C43 121.52(14) . . ?
C45 C44 C43 123.72(15) . . ?
F20 C45 C46 119.77(15) . . ?
F20 C45 C44 120.48(15) . . ?
C46 C45 C44 119.75(15) . . ?
F21 C46 C45 120.50(16) . . ?
F21 C46 C47 120.14(16) . . ?
C45 C46 C47 119.35(15) . . ?
F22 C47 C46 120.03(14) . . ?
F22 C47 C48 120.94(15) . . ?
C46 C47 C48 119.03(15) . . ?
F23 C48 C47 116.00(14) . . ?
F23 C48 C43 119.34(13) . . ?
C47 C48 C43 124.65(15) . . ?
C43 B1 C37 112.43(12) . . ?
C43 B1 C31 103.01(12) . . ?
C37 B1 C31 114.40(12) . . ?
C43 B1 C25 113.82(12) . . ?
C37 B1 C25 100.86(12) . . ?
C31 B1 C25 112.80(12) . . ?
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 N1 1.7913(13) . ?
Ti1 C24 2.2575(15) . ?
Ti1 C24 2.2838(15) 2 ?
Ti1 C17 2.3542(15) . ?
Ti1 C16 2.3560(15) . ?
Ti1 C15 2.3756(15) . ?
Ti1 C18 2.3874(14) . ?
Ti1 C14 2.3976(14) . ?
Ti1 Ti1 3.0733(5) 2 ?
Ti1 H24A 2.14(2) . ?
F2 C3 1.357(2) . ?
F3 C7 1.350(2) . ?
N1 C1 1.320(2) . ?
N2 C1 1.340(2) . ?
N2 C11 1.499(2) . ?
N2 C8 1.506(2) . ?
C1 C2 1.498(2) . ?
C2 C3 1.387(2) . ?
C2 C7 1.395(3) . ?
C3 C4 1.380(3) . ?
C4 C5 1.379(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(3) . ?
C6 H6 0.9500 . ?
C8 C10 1.514(2) . ?
C8 C9 1.528(3) . ?
C8 H8 1.0000 . ?
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(3) . ?
C11 C12 1.525(2) . ?
C11 H11 1.0000 . ?
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 C18 1.422(2) . ?
C14 C15 1.424(2) . ?
C14 C19 1.499(2) . ?
C15 C16 1.426(2) . ?
C15 C20 1.503(2) . ?
C16 C17 1.423(2) . ?
C16 C21 1.500(2) . ?
C17 C18 1.425(2) . ?
C17 C22 1.505(2) . ?
C18 C23 1.499(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Ti1 2.2838(15) 2 ?
C24 H24A 0.954(9) . ?
C24 H24B 0.969(9) . ?
C24 H24C 0.981(9) . ?
F4 C26 1.347(2) . ?
F5 C27 1.349(2) . ?
F6 C28 1.341(2) . ?
F7 C29 1.350(2) . ?
F8 C30 1.355(2) . ?
F9 C32 1.3496(19) . ?
F10 C33 1.3472(19) . ?
F11 C34 1.3417(19) . ?
F12 C35 1.340(2) . ?
F13 C36 1.3465(18) . ?
F14 C38 1.3503(18) . ?
F15 C39 1.343(2) . ?
F16 C40 1.3448(19) . ?
F17 C41 1.343(2) . ?
F18 C42 1.3589(18) . ?
F19 C44 1.3466(19) . ?
F20 C45 1.3455(19) . ?
F21 C46 1.3477(18) . ?
F22 C47 1.345(2) . ?
F23 C48 1.3528(18) . ?
C25 C30 1.392(2) . ?
C25 C26 1.395(2) . ?
C25 B1 1.658(2) . ?
C26 C27 1.387(2) . ?
C27 C28 1.370(3) . ?
C28 C29 1.382(3) . ?
C29 C30 1.377(2) . ?
C31 C32 1.391(2) . ?
C31 C36 1.394(2) . ?
C31 B1 1.657(2) . ?
C32 C33 1.392(2) . ?
C33 C34 1.374(3) . ?
C34 C35 1.382(2) . ?
C35 C36 1.385(2) . ?
C37 C38 1.387(2) . ?
C37 C42 1.390(2) . ?
C37 B1 1.653(2) . ?
C38 C39 1.388(2) . ?
C39 C40 1.374(3) . ?
C40 C41 1.377(3) . ?
C41 C42 1.380(2) . ?
C43 C48 1.392(2) . ?
C43 C44 1.393(2) . ?
C43 B1 1.651(2) . ?
C44 C45 1.389(2) . ?
C45 C46 1.372(3) . ?
C46 C47 1.375(2) . ?
C47 C48 1.384(2) . ?
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
C11 N2 C1 N1 171.21(14) . . . . ?
C8 N2 C1 N1 -6.4(2) . . . . ?
C11 N2 C1 C2 -7.5(2) . . . . ?
C8 N2 C1 C2 174.85(13) . . . . ?
N1 C1 C2 C3 111.53(18) . . . . ?
N2 C1 C2 C3 -69.6(2) . . . . ?
N1 C1 C2 C7 -60.4(2) . . . . ?
N2 C1 C2 C7 118.44(18) . . . . ?
C7 C2 C3 F2 178.68(15) . . . . ?
C1 C2 C3 F2 6.2(2) . . . . ?
C7 C2 C3 C4 -2.0(3) . . . . ?
C1 C2 C3 C4 -174.44(18) . . . . ?
F2 C3 C4 C5 -179.23(19) . . . . ?
C2 C3 C4 C5 1.5(3) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C4 C5 C6 C7 0.6(3) . . . . ?
C5 C6 C7 F3 179.83(17) . . . . ?
C5 C6 C7 C2 -1.2(3) . . . . ?
C3 C2 C7 F3 -179.17(15) . . . . ?
C1 C2 C7 F3 -6.7(2) . . . . ?
C3 C2 C7 C6 1.9(3) . . . . ?
C1 C2 C7 C6 174.35(17) . . . . ?
C1 N2 C8 C10 137.72(15) . . . . ?
C11 N2 C8 C10 -39.8(2) . . . . ?
C1 N2 C8 C9 -94.25(17) . . . . ?
C11 N2 C8 C9 88.20(18) . . . . ?
C1 N2 C11 C13 133.44(17) . . . . ?
C8 N2 C11 C13 -49.1(2) . . . . ?
C1 N2 C11 C12 -97.14(18) . . . . ?
C8 N2 C11 C12 80.32(19) . . . . ?
N1 Ti1 C14 C18 75.84(14) . . . . ?
C24 Ti1 C14 C18 -66.66(10) . . . . ?
C24 Ti1 C14 C18 -162.10(9) 2 . . . ?
C17 Ti1 C14 C18 37.21(9) . . . . ?
C16 Ti1 C14 C18 78.96(10) . . . . ?
C15 Ti1 C14 C18 116.52(13) . . . . ?
Ti1 Ti1 C14 C18 -115.61(8) 2 . . . ?
N1 Ti1 C14 C15 -40.68(15) . . . . ?
C24 Ti1 C14 C15 176.82(9) . . . . ?
C24 Ti1 C14 C15 81.38(9) 2 . . . ?
C17 Ti1 C14 C15 -79.31(10) . . . . ?
C16 Ti1 C14 C15 -37.56(9) . . . . ?
C18 Ti1 C14 C15 -116.52(13) . . . . ?
Ti1 Ti1 C14 C15 127.86(8) 2 . . . ?
N1 Ti1 C14 C19 -163.16(12) . . . . ?
C24 Ti1 C14 C19 54.33(13) . . . . ?
C24 Ti1 C14 C19 -41.10(13) 2 . . . ?
C17 Ti1 C14 C19 158.21(15) . . . . ?
C16 Ti1 C14 C19 -160.04(15) . . . . ?
C15 Ti1 C14 C19 -122.48(17) . . . . ?
C18 Ti1 C14 C19 120.99(17) . . . . ?
Ti1 Ti1 C14 C19 5.38(13) 2 . . . ?
C18 C14 C15 C16 0.20(16) . . . . ?
C19 C14 C15 C16 -175.16(14) . . . . ?
Ti1 C14 C15 C16 63.90(10) . . . . ?
C18 C14 C15 C20 173.63(14) . . . . ?
C19 C14 C15 C20 -1.7(2) . . . . ?
Ti1 C14 C15 C20 -122.67(15) . . . . ?
C18 C14 C15 Ti1 -63.70(10) . . . . ?
C19 C14 C15 Ti1 120.94(14) . . . . ?
N1 Ti1 C15 C14 157.21(9) . . . . ?
C24 Ti1 C15 C14 -4.65(13) . . . . ?
C24 Ti1 C15 C14 -98.20(9) 2 . . . ?
C17 Ti1 C15 C14 78.32(9) . . . . ?
C16 Ti1 C15 C14 115.88(13) . . . . ?
C18 Ti1 C15 C14 36.86(8) . . . . ?
Ti1 Ti1 C15 C14 -63.70(9) 2 . . . ?
N1 Ti1 C15 C16 41.33(11) . . . . ?
C24 Ti1 C15 C16 -120.53(10) . . . . ?
C24 Ti1 C15 C16 145.92(10) 2 . . . ?
C17 Ti1 C15 C16 -37.57(9) . . . . ?
C18 Ti1 C15 C16 -79.02(10) . . . . ?
C14 Ti1 C15 C16 -115.88(13) . . . . ?
Ti1 Ti1 C15 C16 -179.58(8) 2 . . . ?
N1 Ti1 C15 C20 -79.89(16) . . . . ?
C24 Ti1 C15 C20 118.26(15) . . . . ?
C24 Ti1 C15 C20 24.70(16) 2 . . . ?
C17 Ti1 C15 C20 -158.78(18) . . . . ?
C16 Ti1 C15 C20 -121.22(19) . . . . ?
C18 Ti1 C15 C20 159.76(18) . . . . ?
C14 Ti1 C15 C20 122.90(19) . . . . ?
Ti1 Ti1 C15 C20 59.20(16) 2 . . . ?
C14 C15 C16 C17 -0.60(16) . . . . ?
C20 C15 C16 C17 -174.06(14) . . . . ?
Ti1 C15 C16 C17 64.46(10) . . . . ?
C14 C15 C16 C21 173.70(15) . . . . ?
C20 C15 C16 C21 0.2(2) . . . . ?
Ti1 C15 C16 C21 -121.24(16) . . . . ?
C14 C15 C16 Ti1 -65.07(10) . . . . ?
C20 C15 C16 Ti1 121.47(15) . . . . ?
N1 Ti1 C16 C17 99.77(10) . . . . ?
C24 Ti1 C16 C17 -11.05(15) . . . . ?
C24 Ti1 C16 C17 -154.00(9) 2 . . . ?
C15 Ti1 C16 C17 -115.76(13) . . . . ?
C18 Ti1 C16 C17 -37.60(9) . . . . ?
C14 Ti1 C16 C17 -78.60(10) . . . . ?
Ti1 Ti1 C16 C17 -114.89(12) 2 . . . ?
N1 Ti1 C16 C15 -144.47(9) . . . . ?
C24 Ti1 C16 C15 104.71(12) . . . . ?
C24 Ti1 C16 C15 -38.24(10) 2 . . . ?
C17 Ti1 C16 C15 115.76(13) . . . . ?
C18 Ti1 C16 C15 78.16(9) . . . . ?
C14 Ti1 C16 C15 37.16(8) . . . . ?
Ti1 Ti1 C16 C15 0.87(16) 2 . . . ?
N1 Ti1 C16 C21 -22.68(17) . . . . ?
C24 Ti1 C16 C21 -133.50(16) . . . . ?
C24 Ti1 C16 C21 83.55(18) 2 . . . ?
C17 Ti1 C16 C21 -122.4(2) . . . . ?
C15 Ti1 C16 C21 121.8(2) . . . . ?
C18 Ti1 C16 C21 -160.05(19) . . . . ?
C14 Ti1 C16 C21 158.95(19) . . . . ?
Ti1 Ti1 C16 C21 122.66(16) 2 . . . ?
C15 C16 C17 C18 0.77(17) . . . . ?
C21 C16 C17 C18 -173.45(15) . . . . ?
Ti1 C16 C17 C18 65.81(10) . . . . ?
C15 C16 C17 C22 174.01(15) . . . . ?
C21 C16 C17 C22 -0.2(3) . . . . ?
Ti1 C16 C17 C22 -120.95(16) . . . . ?
C15 C16 C17 Ti1 -65.04(10) . . . . ?
C21 C16 C17 Ti1 120.74(16) . . . . ?
N1 Ti1 C17 C16 -82.28(10) . . . . ?
C24 Ti1 C17 C16 173.09(9) . . . . ?
C24 Ti1 C17 C16 43.50(14) 2 . . . ?
C15 Ti1 C17 C16 37.45(9) . . . . ?
C18 Ti1 C17 C16 115.33(13) . . . . ?
C14 Ti1 C17 C16 78.55(10) . . . . ?
Ti1 Ti1 C17 C16 135.16(9) 2 . . . ?
N1 Ti1 C17 C18 162.38(9) . . . . ?
C24 Ti1 C17 C18 57.76(10) . . . . ?
C24 Ti1 C17 C18 -71.83(13) 2 . . . ?
C16 Ti1 C17 C18 -115.33(13) . . . . ?
C15 Ti1 C17 C18 -77.89(10) . . . . ?
C14 Ti1 C17 C18 -36.79(8) . . . . ?
Ti1 Ti1 C17 C18 19.83(14) 2 . . . ?
N1 Ti1 C17 C22 40.69(16) . . . . ?
C24 Ti1 C17 C22 -63.93(16) . . . . ?
C24 Ti1 C17 C22 166.48(14) 2 . . . ?
C16 Ti1 C17 C22 122.98(19) . . . . ?
C15 Ti1 C17 C22 160.42(17) . . . . ?
C18 Ti1 C17 C22 -121.69(19) . . . . ?
C14 Ti1 C17 C22 -158.48(17) . . . . ?
Ti1 Ti1 C17 C22 -101.86(15) 2 . . . ?
C15 C14 C18 C17 0.28(16) . . . . ?
C19 C14 C18 C17 175.72(14) . . . . ?
Ti1 C14 C18 C17 -63.08(10) . . . . ?
C15 C14 C18 C23 -172.86(14) . . . . ?
C19 C14 C18 C23 2.6(2) . . . . ?
Ti1 C14 C18 C23 123.77(15) . . . . ?
C15 C14 C18 Ti1 63.36(10) . . . . ?
C19 C14 C18 Ti1 -121.19(14) . . . . ?
C16 C17 C18 C14 -0.65(17) . . . . ?
C22 C17 C18 C14 -174.03(15) . . . . ?
Ti1 C17 C18 C14 64.29(10) . . . . ?
C16 C17 C18 C23 172.50(14) . . . . ?
C22 C17 C18 C23 -0.9(3) . . . . ?
Ti1 C17 C18 C23 -122.56(15) . . . . ?
C16 C17 C18 Ti1 -64.95(10) . . . . ?
C22 C17 C18 Ti1 121.67(16) . . . . ?
N1 Ti1 C18 C14 -139.27(9) . . . . ?
C24 Ti1 C18 C14 116.75(9) . . . . ?
C24 Ti1 C18 C14 21.91(11) 2 . . . ?
C17 Ti1 C18 C14 -116.48(13) . . . . ?
C16 Ti1 C18 C14 -78.65(10) . . . . ?
C15 Ti1 C18 C14 -37.01(9) . . . . ?
Ti1 Ti1 C18 C14 74.98(9) 2 . . . ?
N1 Ti1 C18 C17 -22.78(12) . . . . ?
C24 Ti1 C18 C17 -126.77(10) . . . . ?
C24 Ti1 C18 C17 138.39(9) 2 . . . ?
C16 Ti1 C18 C17 37.84(10) . . . . ?
C15 Ti1 C18 C17 79.47(10) . . . . ?
C14 Ti1 C18 C17 116.48(13) . . . . ?
Ti1 Ti1 C18 C17 -168.54(8) 2 . . . ?
N1 Ti1 C18 C23 98.30(15) . . . . ?
C24 Ti1 C18 C23 -5.69(14) . . . . ?
C24 Ti1 C18 C23 -100.53(14) 2 . . . ?
C17 Ti1 C18 C23 121.08(18) . . . . ?
C16 Ti1 C18 C23 158.92(16) . . . . ?
C15 Ti1 C18 C23 -159.45(16) . . . . ?
C14 Ti1 C18 C23 -122.44(18) . . . . ?
Ti1 Ti1 C18 C23 -47.46(14) 2 . . . ?
N1 Ti1 C24 Ti1 105.82(6) . . . 2 ?
C24 Ti1 C24 Ti1 0.0 2 . . 2 ?
C17 Ti1 C24 Ti1 -153.57(5) . . . 2 ?
C16 Ti1 C24 Ti1 -146.87(8) . . . 2 ?
C15 Ti1 C24 Ti1 -90.44(8) . . . 2 ?
C18 Ti1 C24 Ti1 -124.57(5) . . . 2 ?
C14 Ti1 C24 Ti1 -93.16(5) . . . 2 ?
C30 C25 C26 F4 177.42(15) . . . . ?
B1 C25 C26 F4 4.9(3) . . . . ?
C30 C25 C26 C27 -1.7(3) . . . . ?
B1 C25 C26 C27 -174.26(17) . . . . ?
F4 C26 C27 F5 0.9(3) . . . . ?
C25 C26 C27 F5 -179.95(18) . . . . ?
F4 C26 C27 C28 -178.72(19) . . . . ?
C25 C26 C27 C28 0.5(3) . . . . ?
F5 C27 C28 F6 1.2(3) . . . . ?
C26 C27 C28 F6 -179.20(19) . . . . ?
F5 C27 C28 C29 -178.4(2) . . . . ?
C26 C27 C28 C29 1.2(3) . . . . ?
F6 C28 C29 F7 -1.0(3) . . . . ?
C27 C28 C29 F7 178.60(19) . . . . ?
F6 C28 C29 C30 178.97(19) . . . . ?
C27 C28 C29 C30 -1.4(3) . . . . ?
F7 C29 C30 F8 -0.3(3) . . . . ?
C28 C29 C30 F8 179.68(18) . . . . ?
F7 C29 C30 C25 -179.98(17) . . . . ?
C28 C29 C30 C25 0.0(3) . . . . ?
C26 C25 C30 F8 -178.18(15) . . . . ?
B1 C25 C30 F8 -4.9(2) . . . . ?
C26 C25 C30 C29 1.5(3) . . . . ?
B1 C25 C30 C29 174.73(16) . . . . ?
C36 C31 C32 F9 -176.74(13) . . . . ?
B1 C31 C32 F9 -1.9(2) . . . . ?
C36 C31 C32 C33 3.3(2) . . . . ?
B1 C31 C32 C33 178.09(14) . . . . ?
F9 C32 C33 F10 -1.5(2) . . . . ?
C31 C32 C33 F10 178.52(14) . . . . ?
F9 C32 C33 C34 178.78(14) . . . . ?
C31 C32 C33 C34 -1.2(2) . . . . ?
F10 C33 C34 F11 -2.5(2) . . . . ?
C32 C33 C34 F11 177.25(14) . . . . ?
F10 C33 C34 C35 179.22(14) . . . . ?
C32 C33 C34 C35 -1.0(2) . . . . ?
F11 C34 C35 F12 1.1(2) . . . . ?
C33 C34 C35 F12 179.40(14) . . . . ?
F11 C34 C35 C36 -177.34(14) . . . . ?
C33 C34 C35 C36 1.0(2) . . . . ?
F12 C35 C36 F13 2.5(2) . . . . ?
C34 C35 C36 F13 -179.08(13) . . . . ?
F12 C35 C36 C31 -177.02(14) . . . . ?
C34 C35 C36 C31 1.4(2) . . . . ?
C32 C31 C36 F13 177.13(13) . . . . ?
B1 C31 C36 F13 1.9(2) . . . . ?
C32 C31 C36 C35 -3.4(2) . . . . ?
B1 C31 C36 C35 -178.59(14) . . . . ?
C42 C37 C38 F14 177.25(15) . . . . ?
B1 C37 C38 F14 4.0(3) . . . . ?
C42 C37 C38 C39 -1.9(2) . . . . ?
B1 C37 C38 C39 -175.18(16) . . . . ?
F14 C38 C39 F15 1.5(3) . . . . ?
C37 C38 C39 F15 -179.27(16) . . . . ?
F14 C38 C39 C40 -178.55(16) . . . . ?
C37 C38 C39 C40 0.7(3) . . . . ?
F15 C39 C40 F16 -0.1(3) . . . . ?
C38 C39 C40 F16 -179.99(17) . . . . ?
F15 C39 C40 C41 -179.62(17) . . . . ?
C38 C39 C40 C41 0.5(3) . . . . ?
F16 C40 C41 F17 0.1(3) . . . . ?
C39 C40 C41 F17 179.69(17) . . . . ?
F16 C40 C41 C42 -179.70(17) . . . . ?
C39 C40 C41 C42 -0.1(3) . . . . ?
F17 C41 C42 F18 -1.2(2) . . . . ?
C40 C41 C42 F18 178.68(15) . . . . ?
F17 C41 C42 C37 178.83(16) . . . . ?
C40 C41 C42 C37 -1.3(3) . . . . ?
C38 C37 C42 F18 -177.75(14) . . . . ?
B1 C37 C42 F18 -3.8(2) . . . . ?
C38 C37 C42 C41 2.3(2) . . . . ?
B1 C37 C42 C41 176.22(15) . . . . ?
C48 C43 C44 F19 -177.00(13) . . . . ?
B1 C43 C44 F19 -2.3(2) . . . . ?
C48 C43 C44 C45 3.6(2) . . . . ?
B1 C43 C44 C45 178.30(14) . . . . ?
F19 C44 C45 F20 -0.6(2) . . . . ?
C43 C44 C45 F20 178.82(14) . . . . ?
F19 C44 C45 C46 179.68(14) . . . . ?
C43 C44 C45 C46 -0.9(2) . . . . ?
F20 C45 C46 F21 -0.6(2) . . . . ?
C44 C45 C46 F21 179.10(14) . . . . ?
F20 C45 C46 C47 178.46(14) . . . . ?
C44 C45 C46 C47 -1.8(2) . . . . ?
F21 C46 C47 F22 0.5(2) . . . . ?
C45 C46 C47 F22 -178.62(15) . . . . ?
F21 C46 C47 C48 -179.44(15) . . . . ?
C45 C46 C47 C48 1.5(2) . . . . ?
F22 C47 C48 F23 0.8(2) . . . . ?
C46 C47 C48 F23 -179.29(14) . . . . ?
F22 C47 C48 C43 -178.27(15) . . . . ?
C46 C47 C48 C43 1.7(3) . . . . ?
C44 C43 C48 F23 176.94(13) . . . . ?
B1 C43 C48 F23 1.9(2) . . . . ?
C44 C43 C48 C47 -4.0(2) . . . . ?
B1 C43 C48 C47 -179.09(15) . . . . ?
C48 C43 B1 C37 -167.23(13) . . . . ?
C44 C43 B1 C37 18.4(2) . . . . ?
C48 C43 B1 C31 69.12(17) . . . . ?
C44 C43 B1 C31 -105.23(16) . . . . ?
C48 C43 B1 C25 -53.34(18) . . . . ?
C44 C43 B1 C25 132.31(15) . . . . ?
C38 C37 B1 C43 -131.68(16) . . . . ?
C42 C37 B1 C43 55.35(19) . . . . ?
C38 C37 B1 C31 -14.6(2) . . . . ?
C42 C37 B1 C31 172.39(14) . . . . ?
C38 C37 B1 C25 106.71(17) . . . . ?
C42 C37 B1 C25 -66.26(17) . . . . ?
C32 C31 B1 C43 -106.19(16) . . . . ?
C36 C31 B1 C43 68.34(16) . . . . ?
C32 C31 B1 C37 131.47(15) . . . . ?
C36 C31 B1 C37 -54.00(18) . . . . ?
C32 C31 B1 C25 17.0(2) . . . . ?
C36 C31 B1 C25 -168.52(13) . . . . ?
C30 C25 B1 C43 172.67(14) . . . . ?
C26 C25 B1 C43 -15.2(2) . . . . ?
C30 C25 B1 C37 -66.70(17) . . . . ?
C26 C25 B1 C37 105.46(18) . . . . ?
C30 C25 B1 C31 55.77(19) . . . . ?
C26 C25 B1 C31 -132.06(16) . . . . ?
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 -0.019 0.002 0.500 805.7 68.9
