#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/87/7008700.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_7008700
loop_
_publ_author_name
'Mazzeo, Mina'
'Lamberti, Marina'
'Tuzi, Angela'
'Centore, Roberto'
'Pellecchia, Claudio'
_publ_section_title
;
 New anilinotropone-based titanium complexes: synthesis,
 characterization and application as catalysts for olefin
 polymerization.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3025
_journal_page_last               3031
_journal_paper_doi               10.1039/b506079f
_journal_year                    2005
_chemical_formula_moiety         'C26 H10 Cl2 F10 N2 O2 Ti1, C1 H2 Cl2'
_chemical_formula_sum            'C27 H12 Cl4 F10 N2 O2 Ti'
_chemical_formula_weight         776.09
_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                100.44(3)
_cell_angle_beta                 90.921(19)
_cell_angle_gamma                112.63(3)
_cell_formula_units_Z            2
_cell_length_a                   10.2581(14)
_cell_length_b                   11.123(2)
_cell_length_c                   14.331(3)
_cell_measurement_reflns_used    46
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      18.36
_cell_measurement_theta_min      7.17
_cell_volume                     1477.7(6)
_computing_cell_refinement
;
Dirax/lsq (Duisenberg & Schreurs, 1999-2000)
;
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
EvalCCD  (Duisenberg & Schreurs, 1990-2000)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_detector_type
;
Bruker-Nonius 95mm CCD camera on |k-goniostat
;
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device       'four-circle difractometer'
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method
;
CCD rotation thick slices
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_sigmaI/netI    0.1014
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15418
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.9292
_exptl_absorpt_correction_T_min  0.8073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker 2000)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1441
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0509P)²+0.7301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1394
_reflns_number_gt                3248
_reflns_number_total             6678
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506079f.txt
_cod_data_source_block           tropIV
_cod_original_cell_volume        1477.7(5)
_cod_original_formula_sum        'C27 H12 Cl4 F10 N2 O2 Ti1'
_cod_database_code               7008700
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 0.32423(7) 0.10917(6) 0.77683(5) 0.0417(2) Uani 1 1 d . . .
Cl1 Cl 0.26213(12) 0.28967(10) 0.81050(8) 0.0630(3) Uani 1 1 d . . .
Cl2 Cl 0.19514(13) 0.02528(12) 0.89722(8) 0.0718(4) Uani 1 1 d . . .
F1A F 0.3158(2) 0.3803(2) 0.61534(18) 0.0642(7) Uani 1 1 d . . .
F2A F 0.5237(3) 0.6151(2) 0.6157(2) 0.0897(9) Uani 1 1 d . . .
F3A F 0.7973(3) 0.6395(3) 0.6200(2) 0.1124(11) Uani 1 1 d . . .
F4A F 0.8587(2) 0.4255(3) 0.6246(2) 0.1062(11) Uani 1 1 d . . .
F5A F 0.6489(2) 0.1886(3) 0.63036(17) 0.0696(7) Uani 1 1 d . . .
F1B F 0.3610(2) -0.1515(2) 0.93933(15) 0.0603(6) Uani 1 1 d . . .
F2B F 0.1851(3) -0.4102(2) 0.91348(16) 0.0678(7) Uani 1 1 d . . .
F3B F 0.0875(2) -0.5551(2) 0.73666(18) 0.0662(7) Uani 1 1 d . . .
F4B F 0.1718(2) -0.4435(2) 0.58260(16) 0.0645(7) Uani 1 1 d . . .
F5B F 0.3493(2) -0.1863(2) 0.60692(14) 0.0553(6) Uani 1 1 d . . .
O1A O 0.1822(2) -0.0307(2) 0.68573(19) 0.0450(6) Uani 1 1 d . . .
O1B O 0.5195(3) 0.2230(2) 0.82168(17) 0.0463(6) Uani 1 1 d . . .
N1A N 0.3700(3) 0.1579(3) 0.6411(2) 0.0363(7) Uani 1 1 d . . .
N1B N 0.4292(3) -0.0195(3) 0.7864(2) 0.0383(7) Uani 1 1 d . . .
C1A C 0.4499(4) 0.3891(4) 0.6224(3) 0.0439(9) Uani 1 1 d . . .
C2A C 0.5557(5) 0.5100(4) 0.6205(3) 0.0568(11) Uani 1 1 d . . .
C3A C 0.6926(5) 0.5222(5) 0.6221(3) 0.0651(13) Uani 1 1 d . . .
C4A C 0.7242(4) 0.4154(5) 0.6248(3) 0.0626(13) Uani 1 1 d . . .
C5A C 0.6174(4) 0.2949(4) 0.6285(3) 0.0479(10) Uani 1 1 d . . .
C6A C 0.4776(3) 0.2795(3) 0.6290(2) 0.0367(9) Uani 1 1 d . . .
C7A C 0.2807(3) 0.0773(3) 0.5654(3) 0.0339(8) Uani 1 1 d . . .
C8A C 0.2900(4) 0.1010(4) 0.4720(3) 0.0481(10) Uani 1 1 d . . .
H8A H 0.3659 0.1776 0.4650 0.048 Uiso 1 1 calc R . .
C9A C 0.2053(5) 0.0296(5) 0.3900(3) 0.0609(12) Uani 1 1 d . . .
H9A H 0.2293 0.0674 0.3367 0.061 Uiso 1 1 calc R . .
C10A C 0.0886(5) -0.0912(5) 0.3742(3) 0.0702(14) Uani 1 1 d . . .
H10A H 0.0459 -0.1237 0.3121 0.070 Uiso 1 1 calc R . .
C11A C 0.0291(4) -0.1680(5) 0.4391(4) 0.0675(14) Uani 1 1 d . . .
H11A H -0.0469 -0.2479 0.4147 0.067 Uiso 1 1 calc R . .
C12A C 0.0661(4) -0.1434(4) 0.5354(3) 0.0561(11) Uani 1 1 d . . .
H12A H 0.0106 -0.2091 0.5667 0.056 Uiso 1 1 calc R . .
C13A C 0.1726(4) -0.0365(4) 0.5930(3) 0.0420(9) Uani 1 1 d . . .
C1B C 0.3120(4) -0.2214(4) 0.8505(3) 0.0428(9) Uani 1 1 d . . .
C2B C 0.2243(4) -0.3530(4) 0.8382(3) 0.0459(10) Uani 1 1 d . . .
C3B C 0.1751(4) -0.4273(4) 0.7477(3) 0.0460(10) Uani 1 1 d . . .
C4B C 0.2170(4) -0.3707(4) 0.6710(3) 0.0441(10) Uani 1 1 d . . .
C5B C 0.3067(4) -0.2394(4) 0.6840(2) 0.0401(9) Uani 1 1 d . . .
C6B C 0.3533(4) -0.1590(3) 0.7741(3) 0.0376(9) Uani 1 1 d . . .
C7B C 0.5671(4) 0.0363(4) 0.8208(2) 0.0376(9) Uani 1 1 d . . .
C8B C 0.6481(4) -0.0352(4) 0.8384(3) 0.0477(10) Uani 1 1 d . . .
H8B H 0.5986 -0.1270 0.8270 0.048 Uiso 1 1 calc R . .
C9B C 0.7890(5) 0.0087(5) 0.8698(3) 0.0578(11) Uani 1 1 d . . .
H9B H 0.8197 -0.0575 0.8780 0.058 Uiso 1 1 calc R . .
C10B C 0.8924(5) 0.1372(5) 0.8911(3) 0.0631(12) Uani 1 1 d . . .
H10B H 0.9828 0.1454 0.9108 0.063 Uiso 1 1 calc R . .
C11B C 0.8779(4) 0.2521(5) 0.8869(3) 0.0643(12) Uani 1 1 d . . .
H11B H 0.9607 0.3287 0.9022 0.064 Uiso 1 1 calc R . .
C12B C 0.7575(4) 0.2717(4) 0.8629(3) 0.0557(11) Uani 1 1 d . . .
H12B H 0.7712 0.3598 0.8648 0.056 Uiso 1 1 calc R . .
C13B C 0.6189(4) 0.1794(4) 0.8365(2) 0.0429(9) Uani 1 1 d . . .
Cl1A Cl 0.561(3) 0.6301(18) 0.873(2) 0.128(7) Uani 0.3333 1 d P A 1
Cl2A Cl 0.8363(2) 0.6517(2) 0.87914(16) 0.1559(8) Uani 1 1 d . A 1
C1S C 0.6792(11) 0.6039(10) 0.9342(6) 0.186(4) Uani 1 1 d . A 1
H1S1 H 0.6458 0.5104 0.9369 0.186 Uiso 1 1 calc R A 1
H1S2 H 0.6954 0.6550 0.9989 0.186 Uiso 1 1 calc R A 1
Cl3A Cl 0.555(2) 0.5861(14) 0.8710(14) 0.120(5) Uani 0.3333 1 d P B 2
Cl4A Cl 0.5380(13) 0.6534(13) 0.9280(9) 0.114(3) Uani 0.3333 1 d P C 3
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
O1A Ti1 O1B 151.79(11) . . no
O1A Ti1 N1B 89.35(11) . . no
O1B Ti1 N1B 73.96(11) . . no
O1A Ti1 N1A 73.80(11) . . no
O1B Ti1 N1A 87.61(11) . . no
N1B Ti1 N1A 102.69(11) . . no
O1A Ti1 Cl2 88.82(9) . . no
O1B Ti1 Cl2 112.29(9) . . no
N1B Ti1 Cl2 87.09(8) . . no
N1A Ti1 Cl2 159.75(9) . . no
O1A Ti1 Cl1 109.36(8) . . no
O1B Ti1 Cl1 90.19(9) . . no
N1B Ti1 Cl1 160.84(9) . . no
N1A Ti1 Cl1 86.99(8) . . no
Cl2 Ti1 Cl1 89.15(5) . . no
C13A O1A Ti1 125.1(2) . . no
C13B O1B Ti1 124.3(2) . . no
C7A N1A C6A 118.9(3) . . no
C7A N1A Ti1 117.5(2) . . no
C6A N1A Ti1 123.0(2) . . no
C7B N1B C6B 119.8(3) . . no
C7B N1B Ti1 117.7(2) . . no
C6B N1B Ti1 121.6(2) . . no
F1A C1A C2A 117.4(4) . . no
F1A C1A C6A 120.4(3) . . no
C2A C1A C6A 122.2(4) . . no
F2A C2A C3A 120.3(4) . . no
F2A C2A C1A 120.1(4) . . no
C3A C2A C1A 119.6(4) . . no
F3A C3A C4A 119.4(4) . . no
F3A C3A C2A 120.4(5) . . no
C4A C3A C2A 120.2(4) . . no
F4A C4A C3A 120.8(4) . . no
F4A C4A C5A 119.4(5) . . no
C3A C4A C5A 119.8(4) . . no
F5A C5A C4A 119.8(4) . . no
F5A C5A C6A 118.7(3) . . no
C4A C5A C6A 121.5(4) . . no
C1A C6A C5A 116.6(3) . . no
C1A C6A N1A 122.4(3) . . no
C5A C6A N1A 120.9(3) . . no
N1A C7A C8A 124.5(3) . . no
N1A C7A C13A 110.9(3) . . no
C8A C7A C13A 124.6(3) . . no
C9A C8A C7A 130.3(4) . . no
C9A C8A H8A 114.8 . . no
C7A C8A H8A 114.8 . . no
C8A C9A C10A 129.8(5) . . no
C8A C9A H9A 115.1 . . no
C10A C9A H9A 115.1 . . no
C11A C10A C9A 127.8(4) . . no
C11A C10A H10A 116.1 . . no
C9A C10A H10A 116.1 . . no
C10A C11A C12A 128.9(4) . . no
C10A C11A H11A 115.5 . . no
C12A C11A H11A 115.5 . . no
C11A C12A C13A 130.1(4) . . no
C11A C12A H12A 114.9 . . no
C13A C12A H12A 114.9 . . no
O1A C13A C12A 119.2(4) . . no
O1A C13A C7A 112.5(3) . . no
C12A C13A C7A 128.3(4) . . no
F1B C1B C2B 118.7(3) . . no
F1B C1B C6B 119.2(3) . . no
C2B C1B C6B 122.1(3) . . no
F2B C2B C1B 120.8(3) . . no
F2B C2B C3B 119.6(3) . . no
C1B C2B C3B 119.7(4) . . no
F3B C3B C4B 121.0(4) . . no
F3B C3B C2B 119.1(4) . . no
C4B C3B C2B 119.9(3) . . no
F4B C4B C3B 120.1(4) . . no
F4B C4B C5B 119.9(4) . . no
C3B C4B C5B 120.0(3) . . no
F5B C5B C4B 118.9(3) . . no
F5B C5B C6B 119.1(3) . . no
C4B C5B C6B 122.0(4) . . no
C1B C6B C5B 116.2(3) . . no
C1B C6B N1B 122.3(3) . . no
C5B C6B N1B 121.3(3) . . no
N1B C7B C8B 124.6(3) . . no
N1B C7B C13B 110.4(3) . . no
C8B C7B C13B 125.0(3) . . no
C9B C8B C7B 130.3(4) . . no
C9B C8B H8B 114.9 . . no
C7B C8B H8B 114.9 . . no
C8B C9B C10B 129.7(4) . . no
C8B C9B H9B 115.2 . . no
C10B C9B H9B 115.2 . . no
C11B C10B C9B 128.0(4) . . no
C11B C10B H10B 116.0 . . no
C9B C10B H10B 116.0 . . no
C10B C11B C12B 129.2(4) . . no
C10B C11B H11B 115.4 . . no
C12B C11B H11B 115.4 . . no
C11B C12B C13B 129.7(4) . . no
C11B C12B H12B 115.2 . . no
C13B C12B H12B 115.2 . . no
O1B C13B C12B 118.7(4) . . no
O1B C13B C7B 113.4(3) . . no
C12B C13B C7B 127.9(4) . . no
Cl1A C1S Cl2A 108.6(13) . . no
Cl1A C1S H1S1 110.0 . . no
Cl2A C1S H1S1 110.0 . . no
Cl1A C1S H1S2 110.0 . . no
Cl2A C1S H1S2 110.0 . . no
H1S1 C1S H1S2 108.4 . . no
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 O1A 1.925(3) . no
Ti1 O1B 1.934(3) . no
Ti1 N1B 2.116(3) . no
Ti1 N1A 2.125(3) . no
Ti1 Cl2 2.3037(14) . no
Ti1 Cl1 2.3049(12) . no
F1A C1A 1.342(4) . no
F2A C2A 1.343(5) . no
F3A C3A 1.340(4) . no
F4A C4A 1.341(4) . no
F5A C5A 1.344(4) . no
F1B C1B 1.341(4) . no
F2B C2B 1.340(4) . no
F3B C3B 1.336(4) . no
F4B C4B 1.340(4) . no
F5B C5B 1.347(4) . no
O1A C13A 1.319(4) . no
O1B C13B 1.316(4) . no
N1A C7A 1.343(4) . no
N1A C6A 1.421(4) . no
N1B C7B 1.350(4) . no
N1B C6B 1.419(4) . no
C1A C2A 1.370(5) . no
C1A C6A 1.373(5) . no
C2A C3A 1.357(6) . no
C3A C4A 1.354(6) . no
C4A C5A 1.378(6) . no
C5A C6A 1.378(5) . no
C7A C8A 1.409(5) . no
C7A C13A 1.450(5) . no
C8A C9A 1.365(5) . no
C8A H8A 0.9300 . no
C9A C10A 1.390(6) . no
C9A H9A 0.9300 . no
C10A C11A 1.368(7) . no
C10A H10A 0.9300 . no
C11A C12A 1.375(6) . no
C11A H11A 0.9300 . no
C12A C13A 1.380(5) . no
C12A H12A 0.9300 . no
C1B C2B 1.367(5) . no
C1B C6B 1.387(5) . no
C2B C3B 1.375(5) . no
C3B C4B 1.359(5) . no
C4B C5B 1.370(5) . no
C5B C6B 1.388(5) . no
C7B C8B 1.400(5) . no
C7B C13B 1.443(5) . no
C8B C9B 1.373(5) . no
C8B H8B 0.9300 . no
C9B C10B 1.387(6) . no
C9B H9B 0.9300 . no
C10B C11B 1.354(6) . no
C10B H10B 0.9300 . no
C11B C12B 1.382(6) . no
C11B H11B 0.9300 . no
C12B C13B 1.392(5) . no
C12B H12B 0.9300 . no
Cl1A C1S 1.63(3) . no
Cl2A C1S 1.743(9) . no
C1S H1S1 0.9700 . no
C1S H1S2 0.9700 . no
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
O1B Ti1 O1A C13A -51.5(4) . . . . no
N1B Ti1 O1A C13A -104.2(3) . . . . no
N1A Ti1 O1A C13A -0.8(3) . . . . no
Cl2 Ti1 O1A C13A 168.7(3) . . . . no
Cl1 Ti1 O1A C13A 80.0(3) . . . . no
O1A Ti1 O1B C13B -55.7(4) . . . . no
N1B Ti1 O1B C13B 0.2(3) . . . . no
N1A Ti1 O1B C13B -103.8(3) . . . . no
Cl2 Ti1 O1B C13B 80.1(3) . . . . no
Cl1 Ti1 O1B C13B 169.3(3) . . . . no
O1A Ti1 N1A C7A 3.0(2) . . . . no
O1B Ti1 N1A C7A 161.5(2) . . . . no
N1B Ti1 N1A C7A 88.5(2) . . . . no
Cl2 Ti1 N1A C7A -28.9(4) . . . . no
Cl1 Ti1 N1A C7A -108.2(2) . . . . no
O1A Ti1 N1A C6A 174.1(3) . . . . no
O1B Ti1 N1A C6A -27.4(3) . . . . no
N1B Ti1 N1A C6A -100.4(3) . . . . no
Cl2 Ti1 N1A C6A 142.2(2) . . . . no
Cl1 Ti1 N1A C6A 62.9(2) . . . . no
O1A Ti1 N1B C7B 160.0(2) . . . . no
O1B Ti1 N1B C7B 3.1(2) . . . . no
N1A Ti1 N1B C7B 86.8(2) . . . . no
Cl2 Ti1 N1B C7B -111.1(2) . . . . no
Cl1 Ti1 N1B C7B -32.2(4) . . . . no
O1A Ti1 N1B C6B -31.3(3) . . . . no
O1B Ti1 N1B C6B 171.8(3) . . . . no
N1A Ti1 N1B C6B -104.5(3) . . . . no
Cl2 Ti1 N1B C6B 57.6(2) . . . . no
Cl1 Ti1 N1B C6B 136.6(3) . . . . no
F1A C1A C2A F2A 2.6(6) . . . . no
C6A C1A C2A F2A -178.8(4) . . . . no
F1A C1A C2A C3A -176.4(4) . . . . no
C6A C1A C2A C3A 2.2(6) . . . . no
F2A C2A C3A F3A 0.8(7) . . . . no
C1A C2A C3A F3A 179.8(4) . . . . no
F2A C2A C3A C4A -178.5(4) . . . . no
C1A C2A C3A C4A 0.4(7) . . . . no
F3A C3A C4A F4A -0.5(7) . . . . no
C2A C3A C4A F4A 178.8(4) . . . . no
F3A C3A C4A C5A 178.9(4) . . . . no
C2A C3A C4A C5A -1.8(7) . . . . no
F4A C4A C5A F5A -1.1(6) . . . . no
C3A C4A C5A F5A 179.4(4) . . . . no
F4A C4A C5A C6A 179.9(4) . . . . no
C3A C4A C5A C6A 0.5(7) . . . . no
F1A C1A C6A C5A 175.2(3) . . . . no
C2A C1A C6A C5A -3.4(6) . . . . no
F1A C1A C6A N1A -8.3(6) . . . . no
C2A C1A C6A N1A 173.1(4) . . . . no
F5A C5A C6A C1A -176.9(3) . . . . no
C4A C5A C6A C1A 2.1(6) . . . . no
F5A C5A C6A N1A 6.5(5) . . . . no
C4A C5A C6A N1A -174.6(4) . . . . no
C7A N1A C6A C1A 77.3(4) . . . . no
Ti1 N1A C6A C1A -93.6(4) . . . . no
C7A N1A C6A C5A -106.2(4) . . . . no
Ti1 N1A C6A C5A 82.8(4) . . . . no
C6A N1A C7A C8A 3.6(5) . . . . no
Ti1 N1A C7A C8A 175.1(3) . . . . no
C6A N1A C7A C13A -175.9(3) . . . . no
Ti1 N1A C7A C13A -4.4(3) . . . . no
N1A C7A C8A C9A -178.5(4) . . . . no
C13A C7A C8A C9A 0.9(6) . . . . no
C7A C8A C9A C10A -3.4(7) . . . . no
C8A C9A C10A C11A 0.7(8) . . . . no
C9A C10A C11A C12A 2.4(8) . . . . no
C10A C11A C12A C13A -0.5(8) . . . . no
Ti1 O1A C13A C12A 179.3(2) . . . . no
Ti1 O1A C13A C7A -1.3(4) . . . . no
C11A C12A C13A O1A 175.6(4) . . . . no
C11A C12A C13A C7A -3.6(7) . . . . no
N1A C7A C13A O1A 3.6(4) . . . . no
C8A C7A C13A O1A -175.8(3) . . . . no
N1A C7A C13A C12A -177.1(3) . . . . no
C8A C7A C13A C12A 3.5(6) . . . . no
F1B C1B C2B F2B 1.8(5) . . . . no
C6B C1B C2B F2B -179.3(3) . . . . no
F1B C1B C2B C3B -178.7(3) . . . . no
C6B C1B C2B C3B 0.2(6) . . . . no
F2B C2B C3B F3B 0.7(5) . . . . no
C1B C2B C3B F3B -178.8(3) . . . . no
F2B C2B C3B C4B -178.5(3) . . . . no
C1B C2B C3B C4B 1.9(6) . . . . no
F3B C3B C4B F4B -0.7(5) . . . . no
C2B C3B C4B F4B 178.5(3) . . . . no
F3B C3B C4B C5B 179.9(3) . . . . no
C2B C3B C4B C5B -0.9(6) . . . . no
F4B C4B C5B F5B -0.8(5) . . . . no
C3B C4B C5B F5B 178.5(3) . . . . no
F4B C4B C5B C6B 178.2(3) . . . . no
C3B C4B C5B C6B -2.4(6) . . . . no
F1B C1B C6B C5B 175.6(3) . . . . no
C2B C1B C6B C5B -3.3(5) . . . . no
F1B C1B C6B N1B -9.2(5) . . . . no
C2B C1B C6B N1B 171.9(3) . . . . no
F5B C5B C6B C1B -176.6(3) . . . . no
C4B C5B C6B C1B 4.4(5) . . . . no
F5B C5B C6B N1B 8.2(5) . . . . no
C4B C5B C6B N1B -170.8(3) . . . . no
C7B N1B C6B C1B 73.0(4) . . . . no
Ti1 N1B C6B C1B -95.5(4) . . . . no
C7B N1B C6B C5B -112.2(4) . . . . no
Ti1 N1B C6B C5B 79.4(4) . . . . no
C6B N1B C7B C8B 5.9(5) . . . . no
Ti1 N1B C7B C8B 174.8(3) . . . . no
C6B N1B C7B C13B -174.2(3) . . . . no
Ti1 N1B C7B C13B -5.3(3) . . . . no
N1B C7B C8B C9B 177.5(3) . . . . no
C13B C7B C8B C9B -2.4(6) . . . . no
C7B C8B C9B C10B -1.6(7) . . . . no
C8B C9B C10B C11B 0.8(8) . . . . no
C9B C10B C11B C12B 1.9(8) . . . . no
C10B C11B C12B C13B -0.2(8) . . . . no
Ti1 O1B C13B C12B 175.9(2) . . . . no
Ti1 O1B C13B C7B -3.1(4) . . . . no
C11B C12B C13B O1B 176.4(4) . . . . no
C11B C12B C13B C7B -4.8(7) . . . . no
N1B C7B C13B O1B 5.2(4) . . . . no
C8B C7B C13B O1B -174.9(3) . . . . no
N1B C7B C13B C12B -173.6(3) . . . . no
C8B C7B C13B C12B 6.3(6) . . . . no
