#------------------------------------------------------------------------------
#$Date: 2015-09-06 01:17:24 +0300 (Sun, 06 Sep 2015) $
#$Revision: 154619 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/35/4343583.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_4343583
loop_
_publ_author_name
'Grützke, Martin'
'Zhao, Tiankun'
'Immel, Timo A.'
'Huhn, Thomas'
_publ_section_title
;
 Heptacoordinate Heteroleptic Salan (ONNO) and Thiosalan (OSSO)
 Titanium(IV) Complexes: Investigation of Stability and Cytotoxicity.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6697
_journal_page_last               6706
_journal_paper_doi               10.1021/acs.inorgchem.5b00690
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C30 H23 F6 N3 O6 Ti'
_chemical_formula_weight         683.41
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                93.389(13)
_cell_angle_beta                 108.212(5)
_cell_angle_gamma                115.89(3)
_cell_formula_units_Z            2
_cell_length_a                   10.089(5)
_cell_length_b                   11.520(4)
_cell_length_c                   15.144(5)
_cell_measurement_reflns_used    31663
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      1.48
_cell_volume                     1464.2(11)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
'SIR97(Cascarano al.,Acta Cryst.,1996,A52,C-79)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0710
_diffrn_reflns_laue_measured_fraction_full 0.991
_diffrn_reflns_laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19548
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         26.745
_diffrn_reflns_theta_min         2.018
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.7877
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
'X-SHAPE 2.07 (03-Aug-2005) Stoe & Cie, Darmstadt, Germany'
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.251
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.565
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6136
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.565
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0626
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1867
_refine_ls_wR_factor_ref         0.1928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5317
_reflns_number_total             6136
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b00690_si_002.cif
_cod_data_source_block           L6Ti(dipic)1
_cod_depositor_comments
'Adding full bibliography for 4343581--4343583.cif.'
_cod_database_code               4343583
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-4
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8525(3) 0.4081(3) 0.2354(2) 0.0192(5) Uani 1 1 d . . . .
C2 C 0.7451(3) 0.2908(3) 0.2493(2) 0.0201(6) Uani 1 1 d . . . .
H2 H 0.6564 0.2854 0.2594 0.024 Uiso 1 1 calc R U . .
C3 C 0.7711(4) 0.1823(3) 0.2481(2) 0.0281(7) Uani 1 1 d . . . .
C4 C 0.9042(4) 0.1894(3) 0.2338(3) 0.0371(8) Uani 1 1 d . . . .
H4 H 0.9218 0.1166 0.2339 0.044 Uiso 1 1 calc R U . .
C5 C 1.0091(4) 0.3056(3) 0.2198(3) 0.0338(8) Uani 1 1 d . . . .
H5 H 1.0975 0.3102 0.2098 0.041 Uiso 1 1 calc R U . .
C6 C 0.9863(3) 0.4165(3) 0.2200(2) 0.0231(6) Uani 1 1 d . . . .
C7 C 1.1018(3) 0.5411(3) 0.2018(2) 0.0239(6) Uani 1 1 d . . . .
H7A H 1.0569 0.5445 0.1358 0.029 Uiso 1 1 calc R U . .
H7B H 1.1995 0.5377 0.2110 0.029 Uiso 1 1 calc R U . .
C8 C 1.2129(3) 0.6595(3) 0.3668(2) 0.0256(6) Uani 1 1 d . . . .
H8A H 1.3206 0.6754 0.3799 0.031 Uiso 1 1 calc R U . .
H8B H 1.1522 0.5721 0.3761 0.031 Uiso 1 1 calc R U . .
C9 C 1.2151(3) 0.7622(3) 0.4338(2) 0.0239(6) Uani 1 1 d . . . .
H9A H 1.2567 0.7549 0.4990 0.029 Uiso 1 1 calc R U . .
H9B H 1.2837 0.8501 0.4287 0.029 Uiso 1 1 calc R U . .
C10 C 1.0591(3) 0.8650(3) 0.4566(2) 0.0195(6) Uani 1 1 d . . . .
H10A H 1.1065 0.8782 0.5253 0.023 Uiso 1 1 calc R U . .
H10B H 0.9518 0.8516 0.4409 0.023 Uiso 1 1 calc R U . .
C11 C 1.1531(3) 0.9882(3) 0.4279(2) 0.0180(5) Uani 1 1 d . . . .
C12 C 1.2587(3) 1.1061(3) 0.4972(2) 0.0205(6) Uani 1 1 d . . . .
H12 H 1.2725 1.1066 0.5609 0.025 Uiso 1 1 calc R U . .
C13 C 1.3429(3) 1.2223(3) 0.4727(2) 0.0214(6) Uani 1 1 d . . . .
H13 H 1.4094 1.3011 0.5190 0.026 Uiso 1 1 calc R U . .
C14 C 1.3270(3) 1.2197(3) 0.3783(2) 0.0213(6) Uani 1 1 d . . . .
C15 C 1.2243(3) 1.1040(3) 0.3074(2) 0.0193(5) Uani 1 1 d . . . .
H15 H 1.2152 1.1036 0.2444 0.023 Uiso 1 1 calc R U . .
C16 C 1.1345(3) 0.9879(3) 0.3324(2) 0.0171(5) Uani 1 1 d . . . .
C17 C 0.6509(4) 0.0554(3) 0.2581(3) 0.0358(8) Uani 1 1 d . . . .
C18 C 1.2601(3) 0.7783(3) 0.2432(2) 0.0253(6) Uani 1 1 d . . . .
H18A H 1.2136 0.7827 0.1785 0.038 Uiso 1 1 calc R U . .
H18B H 1.3502 0.7651 0.2505 0.038 Uiso 1 1 calc R U . .
H18C H 1.2937 0.8596 0.2857 0.038 Uiso 1 1 calc R U . .
C19 C 0.9623(3) 0.6334(3) 0.4505(2) 0.0236(6) Uani 1 1 d . . . .
H19A H 0.9537 0.5523 0.4224 0.035 Uiso 1 1 calc R U . .
H19B H 0.8578 0.6231 0.4373 0.035 Uiso 1 1 calc R U . .
H19C H 1.0184 0.6544 0.5184 0.035 Uiso 1 1 calc R U . .
C20 C 1.4227(4) 1.3463(3) 0.3548(2) 0.0279(7) Uani 1 1 d . . . .
C21 C 0.6237(3) 0.6843(3) 0.2586(2) 0.0166(5) Uani 1 1 d . . . .
C22 C 0.5865(3) 0.6753(3) 0.1537(2) 0.0176(5) Uani 1 1 d . . . .
C23 C 0.4512(3) 0.6669(3) 0.0863(2) 0.0252(6) Uani 1 1 d . . . .
H23 H 0.3698 0.6656 0.1034 0.030 Uiso 1 1 calc R U . .
C24 C 0.4408(4) 0.6605(4) -0.0082(2) 0.0320(7) Uani 1 1 d . . . .
H24 H 0.3526 0.6568 -0.0550 0.038 Uiso 1 1 calc R U . .
C25 C 0.5620(4) 0.6596(3) -0.0319(2) 0.0302(7) Uani 1 1 d . . . .
H25 H 0.5558 0.6538 -0.0947 0.036 Uiso 1 1 calc R U . .
C26 C 0.6932(3) 0.6677(3) 0.0400(2) 0.0219(6) Uani 1 1 d . . . .
C27 C 0.8347(3) 0.6641(3) 0.0302(2) 0.0238(6) Uani 1 1 d . . . .
F1 F 0.6050(3) 0.0723(2) 0.3292(2) 0.0530(7) Uani 1 1 d . . . .
F2 F 0.7084(4) -0.0298(2) 0.2788(2) 0.0634(8) Uani 1 1 d . . . .
F3 F 0.5234(4) -0.0080(3) 0.1803(2) 0.0829(11) Uani 1 1 d . . . .
F4 F 1.3983(2) 1.33465(19) 0.26169(14) 0.0357(5) Uani 1 1 d . . . .
F5 F 1.3929(3) 1.44276(19) 0.37995(17) 0.0430(5) Uani 1 1 d . . . .
F6 F 1.5805(2) 1.3926(2) 0.40112(17) 0.0465(6) Uani 1 1 d . . . .
N1 N 1.1400(3) 0.6655(2) 0.26651(19) 0.0210(5) Uani 1 1 d . . . .
N2 N 1.0506(3) 0.7425(2) 0.40961(17) 0.0190(5) Uani 1 1 d . . . .
N3 N 0.7045(3) 0.6775(2) 0.13040(17) 0.0172(5) Uani 1 1 d . . . .
O1 O 0.8239(2) 0.51180(18) 0.23572(14) 0.0188(4) Uani 1 1 d . . . .
O2 O 1.0342(2) 0.87638(18) 0.26383(14) 0.0177(4) Uani 1 1 d . . . .
O3 O 0.7662(2) 0.70090(19) 0.30289(14) 0.0183(4) Uani 1 1 d . . . .
O4 O 0.9352(2) 0.6736(2) 0.11239(15) 0.0220(4) Uani 1 1 d . . . .
O5 O 0.5292(2) 0.6762(2) 0.29487(15) 0.0215(4) Uani 1 1 d . . . .
O6 O 0.8460(3) 0.6486(3) -0.04679(17) 0.0394(6) Uani 1 1 d . . . .
Ti1 Ti 0.91534(5) 0.69302(4) 0.24126(3) 0.01483(17) Uani 1 1 d . . . .
C50 C 0.319(2) -0.0295(19) -0.0108(14) 0.230(8) Uiso 1 1 d . . A 1
C51 C 0.2140(5) 0.0106(4) 0.0428(3) 0.0425(8) Uiso 1 1 d . . A 1
C52 C 0.0588(5) -0.0144(4) -0.0227(3) 0.0398(8) Uiso 1 1 d . . A 1
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'
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'
O O 0.0106 0.0060 '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_3
O1 C1 C2 118.7(3) .
O1 C1 C6 121.0(2) .
C2 C1 C6 120.3(3) .
C3 C2 C1 119.7(3) .
C3 C2 H2 120.2 .
C1 C2 H2 120.2 .
C2 C3 C4 120.8(3) .
C2 C3 C17 119.0(3) .
C4 C3 C17 120.2(3) .
C5 C4 C3 119.1(3) .
C5 C4 H4 120.5 .
C3 C4 H4 120.5 .
C4 C5 C6 121.8(3) .
C4 C5 H5 119.1 .
C6 C5 H5 119.1 .
C5 C6 C1 118.4(3) .
C5 C6 C7 120.2(3) .
C1 C6 C7 121.4(2) .
C6 C7 N1 112.7(2) .
C6 C7 H7A 109.0 .
N1 C7 H7A 109.0 .
C6 C7 H7B 109.0 .
N1 C7 H7B 109.0 .
H7A C7 H7B 107.8 .
N1 C8 C9 109.7(2) .
N1 C8 H8A 109.7 .
C9 C8 H8A 109.7 .
N1 C8 H8B 109.7 .
C9 C8 H8B 109.7 .
H8A C8 H8B 108.2 .
N2 C9 C8 109.6(2) .
N2 C9 H9A 109.7 .
C8 C9 H9A 109.7 .
N2 C9 H9B 109.7 .
C8 C9 H9B 109.7 .
H9A C9 H9B 108.2 .
N2 C10 C11 114.0(2) .
N2 C10 H10A 108.8 .
C11 C10 H10A 108.8 .
N2 C10 H10B 108.8 .
C11 C10 H10B 108.8 .
H10A C10 H10B 107.6 .
C12 C11 C16 119.1(2) .
C12 C11 C10 119.7(3) .
C16 C11 C10 121.1(2) .
C13 C12 C11 121.1(3) .
C13 C12 H12 119.4 .
C11 C12 H12 119.4 .
C14 C13 C12 119.2(3) .
C14 C13 H13 120.4 .
C12 C13 H13 120.4 .
C13 C14 C15 121.4(3) .
C13 C14 C20 117.7(3) .
C15 C14 C20 120.9(3) .
C14 C15 C16 119.1(3) .
C14 C15 H15 120.5 .
C16 C15 H15 120.5 .
O2 C16 C11 120.8(2) .
O2 C16 C15 119.1(3) .
C11 C16 C15 120.1(2) .
F3 C17 F1 107.8(3) .
F3 C17 F2 105.8(3) .
F1 C17 F2 104.9(3) .
F3 C17 C3 112.9(3) .
F1 C17 C3 112.8(3) .
F2 C17 C3 112.1(3) .
N1 C18 H18A 109.5 .
N1 C18 H18B 109.5 .
H18A C18 H18B 109.5 .
N1 C18 H18C 109.5 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
N2 C19 H19A 109.5 .
N2 C19 H19B 109.5 .
H19A C19 H19B 109.5 .
N2 C19 H19C 109.5 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
F5 C20 F4 106.8(3) .
F5 C20 F6 106.2(3) .
F4 C20 F6 105.9(3) .
F5 C20 C14 112.4(3) .
F4 C20 C14 113.5(2) .
F6 C20 C14 111.5(3) .
O5 C21 O3 126.0(3) .
O5 C21 C22 122.4(2) .
O3 C21 C22 111.5(2) .
N3 C22 C23 121.8(3) .
N3 C22 C21 111.0(2) .
C23 C22 C21 127.2(3) .
C22 C23 C24 117.9(3) .
C22 C23 H23 121.0 .
C24 C23 H23 121.0 .
C25 C24 C23 119.8(3) .
C25 C24 H24 120.1 .
C23 C24 H24 120.1 .
C24 C25 C26 118.5(3) .
C24 C25 H25 120.7 .
C26 C25 H25 120.7 .
N3 C26 C25 121.4(3) .
N3 C26 C27 111.0(2) .
C25 C26 C27 127.6(3) .
O6 C27 O4 126.3(3) .
O6 C27 C26 122.4(3) .
O4 C27 C26 111.3(2) .
C8 N1 C18 109.1(2) .
C8 N1 C7 107.9(2) .
C18 N1 C7 106.3(2) .
C8 N1 Ti1 112.05(18) .
C18 N1 Ti1 109.24(17) .
C7 N1 Ti1 112.03(17) .
C19 N2 C9 109.4(2) .
C19 N2 C10 106.4(2) .
C9 N2 C10 109.0(2) .
C19 N2 Ti1 110.37(17) .
C9 N2 Ti1 110.73(19) .
C10 N2 Ti1 110.77(16) .
C26 N3 C22 120.4(2) .
C26 N3 Ti1 119.96(19) .
C22 N3 Ti1 119.59(19) .
C1 O1 Ti1 143.37(18) .
C16 O2 Ti1 144.07(18) .
C21 O3 Ti1 126.33(18) .
C27 O4 Ti1 127.03(19) .
O2 Ti1 O1 170.62(9) .
O2 Ti1 O4 90.12(9) .
O1 Ti1 O4 93.95(9) .
O2 Ti1 O3 93.96(9) .
O1 Ti1 O3 88.04(9) .
O4 Ti1 O3 141.93(8) .
O2 Ti1 N3 95.33(9) .
O1 Ti1 N3 93.98(9) .
O4 Ti1 N3 70.77(9) .
O3 Ti1 N3 71.17(9) .
O2 Ti1 N1 92.25(9) .
O1 Ti1 N1 80.85(9) .
O4 Ti1 N1 73.46(9) .
O3 Ti1 N1 143.92(9) .
N3 Ti1 N1 143.38(9) .
O2 Ti1 N2 80.60(8) .
O1 Ti1 N2 91.30(9) .
O4 Ti1 N2 145.26(9) .
O3 Ti1 N2 72.50(8) .
N3 Ti1 N2 143.04(9) .
N1 Ti1 N2 73.55(9) .
C52 C51 C50 114.0(7) .
C51 C52 C52 118.3(4) 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.345(3) .
C1 C2 1.394(4) .
C1 C6 1.405(4) .
C2 C3 1.385(4) .
C2 H2 0.9300 .
C3 C4 1.394(5) .
C3 C17 1.491(4) .
C4 C5 1.377(5) .
C4 H4 0.9300 .
C5 C6 1.393(4) .
C5 H5 0.9300 .
C6 C7 1.510(4) .
C7 N1 1.510(4) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N1 1.486(4) .
C8 C9 1.501(4) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.490(4) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 N2 1.498(4) .
C10 C11 1.503(4) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 C12 1.396(4) .
C11 C16 1.399(4) .
C12 C13 1.383(4) .
C12 H12 0.9300 .
C13 C14 1.384(4) .
C13 H13 0.9300 .
C14 C15 1.390(4) .
C14 C20 1.495(4) .
C15 C16 1.403(4) .
C15 H15 0.9300 .
C16 O2 1.342(3) .
C17 F3 1.307(5) .
C17 F1 1.333(5) .
C17 F2 1.348(5) .
C18 N1 1.492(4) .
C18 H18A 0.9600 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 N2 1.489(4) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 F5 1.335(4) .
C20 F4 1.340(4) .
C20 F6 1.352(4) .
C21 O5 1.215(3) .
C21 O3 1.302(3) .
C21 C22 1.499(4) .
C22 N3 1.335(4) .
C22 C23 1.384(4) .
C23 C24 1.397(5) .
C23 H23 0.9300 .
C24 C25 1.382(5) .
C24 H24 0.9300 .
C25 C26 1.388(4) .
C25 H25 0.9300 .
C26 N3 1.331(4) .
C26 C27 1.498(4) .
C27 O6 1.218(4) .
C27 O4 1.299(4) .
N1 Ti1 2.341(3) .
N2 Ti1 2.379(3) .
N3 Ti1 2.185(2) .
O1 Ti1 1.862(2) .
O2 Ti1 1.861(2) .
O3 Ti1 2.033(2) .
O4 Ti1 2.033(2) .
C50 C51 1.71(2) .
C51 C52 1.456(6) .
C52 C52 1.680(8) 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_4
O1 C1 C2 C3 179.2(3) .
C6 C1 C2 C3 0.1(4) .
C1 C2 C3 C4 0.5(5) .
C1 C2 C3 C17 -176.9(3) .
C2 C3 C4 C5 -0.8(6) .
C17 C3 C4 C5 176.6(3) .
C3 C4 C5 C6 0.4(6) .
C4 C5 C6 C1 0.2(5) .
C4 C5 C6 C7 -178.4(3) .
O1 C1 C6 C5 -179.5(3) .
C2 C1 C6 C5 -0.5(5) .
O1 C1 C6 C7 -0.9(4) .
C2 C1 C6 C7 178.1(3) .
C5 C6 C7 N1 -138.8(3) .
C1 C6 C7 N1 42.6(4) .
N1 C8 C9 N2 56.0(3) .
N2 C10 C11 C12 -137.1(3) .
N2 C10 C11 C16 44.2(3) .
C16 C11 C12 C13 0.9(4) .
C10 C11 C12 C13 -177.8(2) .
C11 C12 C13 C14 -2.8(4) .
C12 C13 C14 C15 2.2(4) .
C12 C13 C14 C20 -178.6(3) .
C13 C14 C15 C16 0.3(4) .
C20 C14 C15 C16 -178.8(3) .
C12 C11 C16 O2 179.9(2) .
C10 C11 C16 O2 -1.4(4) .
C12 C11 C16 C15 1.7(4) .
C10 C11 C16 C15 -179.6(2) .
C14 C15 C16 O2 179.4(2) .
C14 C15 C16 C11 -2.3(4) .
C2 C3 C17 F3 75.7(4) .
C4 C3 C17 F3 -101.8(4) .
C2 C3 C17 F1 -46.8(5) .
C4 C3 C17 F1 135.7(4) .
C2 C3 C17 F2 -164.9(3) .
C4 C3 C17 F2 17.6(5) .
C13 C14 C20 F5 -57.9(4) .
C15 C14 C20 F5 121.3(3) .
C13 C14 C20 F4 -179.3(3) .
C15 C14 C20 F4 -0.1(4) .
C13 C14 C20 F6 61.2(4) .
C15 C14 C20 F6 -119.6(3) .
O5 C21 C22 N3 -175.5(2) .
O3 C21 C22 N3 4.3(3) .
O5 C21 C22 C23 5.0(4) .
O3 C21 C22 C23 -175.2(3) .
N3 C22 C23 C24 0.1(4) .
C21 C22 C23 C24 179.5(3) .
C22 C23 C24 C25 1.4(5) .
C23 C24 C25 C26 -1.1(5) .
C24 C25 C26 N3 -0.7(5) .
C24 C25 C26 C27 177.9(3) .
N3 C26 C27 O6 176.2(3) .
C25 C26 C27 O6 -2.6(5) .
N3 C26 C27 O4 -1.1(3) .
C25 C26 C27 O4 -179.8(3) .
C9 C8 N1 C18 79.1(3) .
C9 C8 N1 C7 -165.8(2) .
C9 C8 N1 Ti1 -42.0(3) .
C6 C7 N1 C8 60.4(3) .
C6 C7 N1 C18 177.3(2) .
C6 C7 N1 Ti1 -63.4(3) .
C8 C9 N2 C19 80.1(3) .
C8 C9 N2 C10 -163.9(2) .
C8 C9 N2 Ti1 -41.8(3) .
C11 C10 N2 C19 176.7(2) .
C11 C10 N2 C9 58.7(3) .
C11 C10 N2 Ti1 -63.3(2) .
C25 C26 N3 C22 2.3(4) .
C27 C26 N3 C22 -176.6(2) .
C25 C26 N3 Ti1 -179.0(2) .
C27 C26 N3 Ti1 2.2(3) .
C23 C22 N3 C26 -1.9(4) .
C21 C22 N3 C26 178.6(2) .
C23 C22 N3 Ti1 179.3(2) .
C21 C22 N3 Ti1 -0.2(3) .
C2 C1 O1 Ti1 167.0(2) .
C6 C1 O1 Ti1 -14.0(5) .
C11 C16 O2 Ti1 -14.7(4) .
C15 C16 O2 Ti1 163.6(2) .
O5 C21 O3 Ti1 172.3(2) .
C22 C21 O3 Ti1 -7.5(3) .
O6 C27 O4 Ti1 -177.7(2) .
C26 C27 O4 Ti1 -0.6(3) .
C16 O2 Ti1 O4 -151.4(3) .
C16 O2 Ti1 O3 66.5(3) .
C16 O2 Ti1 N3 137.9(3) .
C16 O2 Ti1 N1 -77.9(3) .
C16 O2 Ti1 N2 -5.0(3) .
C1 O1 Ti1 O4 66.3(3) .
C1 O1 Ti1 O3 -151.8(3) .
C1 O1 Ti1 N3 137.2(3) .
C1 O1 Ti1 N1 -6.3(3) .
C1 O1 Ti1 N2 -79.4(3) .
C50 C51 C52 C52 177.1(8) 2
