#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:04:30 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180167 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/63/7106368.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_7106368
loop_
_publ_author_name
'Hayato Tsurugi'
'Haruki Nagae'
'Kazushi Mashima'
_publ_section_title
;
 First isolation of fully delocalized mixed-valent imido-bridged [Ti2]7+
 complexes by one-electron reduction of [(C5R5)TiCl]2(m-NAr)2
;
_journal_name_full               Chem.Commun.
_journal_page_first              5620
_journal_paper_doi               10.1039/c1cc10757g
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety
'C26 H16 Cl2 F12 N2 Ti2, C10 H10 Co, 2(C1 H2 Cl2)'
_chemical_formula_sum            'C38 H30 Cl6 Co F12 N2 Ti2'
_chemical_formula_weight         1110.07
_chemical_name_common            5a
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.064(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.139(12)
_cell_length_b                   11.696(7)
_cell_length_c                   21.035(14)
_cell_measurement_reflns_used    7677
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_cell_volume                     4456(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0754
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            41425
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.7604
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2212
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.593
_refine_diff_density_min         -0.785
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         10099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.0964
_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)+(0.1489P)²+9.0337P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2514
_refine_ls_wR_factor_ref         0.2932
_reflns_number_gt                6253
_reflns_number_total             10099
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10757g.txt
_cod_data_source_block           shelxl
_cod_database_code               7106368
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.25546(5) 0.25187(7) 0.25709(4) 0.0335(3) Uani 1 1 d . . .
Ti1 Ti 0.93616(6) 0.56348(9) 0.50326(5) 0.0254(3) Uani 1 1 d . . .
Ti2 Ti 0.56191(6) 0.56189(9) 0.48580(5) 0.0256(3) Uani 1 1 d . . .
Cl1 Cl 0.89952(10) 0.63931(14) 0.40263(8) 0.0429(4) Uani 1 1 d . . .
Cl2 Cl 0.61966(10) 0.64139(14) 0.57764(8) 0.0401(4) Uani 1 1 d . . .
Cl3 Cl 0.97801(15) 0.1237(3) 0.30020(16) 0.0933(9) Uani 1 1 d . . .
Cl4 Cl 0.96328(19) 0.3370(3) 0.22740(18) 0.1107(12) Uani 1 1 d . . .
Cl5 Cl 0.5200(2) 0.2275(5) 0.28925(19) 0.156(2) Uani 1 1 d . . .
Cl6 Cl 0.5269(2) 0.4132(3) 0.2018(2) 0.1327(16) Uani 1 1 d . . .
F1 F 0.7617(5) 0.1498(5) 0.3092(3) 0.131(3) Uani 1 1 d . . .
F2 F 0.7535(3) 0.3284(4) 0.3228(3) 0.0862(19) Uani 1 1 d . . .
F3 F 0.6900(3) 0.2187(8) 0.3725(3) 0.133(3) Uani 1 1 d . . .
F4 F 0.9028(3) -0.0870(4) 0.4790(3) 0.0679(14) Uani 1 1 d . . .
F5 F 0.9496(3) -0.0040(4) 0.5603(2) 0.0647(13) Uani 1 1 d . . .
F6 F 0.8324(3) -0.0298(4) 0.5494(3) 0.083(2) Uani 1 1 d . . .
F7 F 0.8151(2) 0.2184(5) 0.6148(2) 0.0719(15) Uani 1 1 d . . .
F8 F 0.7486(3) 0.3238(4) 0.6705(2) 0.0580(13) Uani 1 1 d . . .
F9 F 0.7435(3) 0.1417(4) 0.6797(2) 0.0710(15) Uani 1 1 d . . .
F10 F 0.6668(3) -0.0348(5) 0.4454(4) 0.107(3) Uani 1 1 d . . .
F11 F 0.5919(4) -0.0842(4) 0.5107(3) 0.091(2) Uani 1 1 d . . .
F12 F 0.5511(4) -0.0005(5) 0.4310(3) 0.113(3) Uani 1 1 d . . .
N1 N 0.9591(3) 0.4052(4) 0.4859(2) 0.0269(10) Uani 1 1 d . . .
N2 N 0.5423(3) 0.4057(4) 0.5102(2) 0.0267(10) Uani 1 1 d . . .
C1 C 0.9161(3) 0.3112(5) 0.4694(3) 0.0255(12) Uani 1 1 d . . .
C2 C 0.8600(3) 0.3182(5) 0.4201(3) 0.0303(13) Uani 1 1 d . . .
H2 H 0.8512 0.3885 0.3984 0.036 Uiso 1 1 calc R . .
C3 C 0.8174(3) 0.2213(5) 0.4032(3) 0.0331(14) Uani 1 1 d . . .
C4 C 0.8279(3) 0.1186(5) 0.4357(3) 0.0340(14) Uani 1 1 d . . .
H4 H 0.7985 0.0536 0.4248 0.041 Uiso 1 1 calc R . .
C5 C 0.8819(3) 0.1131(5) 0.4840(3) 0.0305(13) Uani 1 1 d . . .
C6 C 0.9266(3) 0.2065(5) 0.5012(3) 0.0298(13) Uani 1 1 d . . .
H6 H 0.9640 0.1991 0.5343 0.036 Uiso 1 1 calc R . .
C7 C 0.7596(5) 0.2297(6) 0.3514(4) 0.0501(19) Uani 1 1 d . . .
C8 C 0.8911(4) -0.0003(5) 0.5187(4) 0.0408(16) Uani 1 1 d . . .
C9 C 0.8773(4) 0.4963(6) 0.5939(3) 0.0440(17) Uani 1 1 d . . .
H9 H 0.8828 0.4183 0.6058 0.053 Uiso 1 1 calc R . .
C10 C 0.9243(4) 0.5875(6) 0.6144(3) 0.0422(16) Uani 1 1 d . . .
H10 H 0.9663 0.5815 0.6431 0.051 Uiso 1 1 calc R . .
C11 C 0.8981(4) 0.6873(6) 0.5850(3) 0.0413(16) Uani 1 1 d . . .
H11 H 0.9197 0.7610 0.5898 0.050 Uiso 1 1 calc R . .
C12 C 0.8347(4) 0.6608(7) 0.5475(4) 0.0462(18) Uani 1 1 d . . .
H12 H 0.8056 0.7133 0.5226 0.055 Uiso 1 1 calc R . .
C13 C 0.8214(4) 0.5416(8) 0.5532(4) 0.053(2) Uani 1 1 d . . .
H13 H 0.7817 0.5002 0.5329 0.063 Uiso 1 1 calc R . .
C14 C 0.5861(3) 0.3111(5) 0.5237(3) 0.0284(13) Uani 1 1 d . . .
C15 C 0.6439(3) 0.3161(5) 0.5713(3) 0.0287(13) Uani 1 1 d . . .
H15 H 0.6532 0.3860 0.5933 0.034 Uiso 1 1 calc R . .
C16 C 0.6879(3) 0.2215(5) 0.5867(3) 0.0315(13) Uani 1 1 d . . .
C17 C 0.6755(3) 0.1172(5) 0.5541(3) 0.0305(13) Uani 1 1 d . . .
H17 H 0.7047 0.0518 0.5646 0.037 Uiso 1 1 calc R . .
C18 C 0.6197(3) 0.1123(5) 0.5060(3) 0.0343(14) Uani 1 1 d . . .
C19 C 0.5746(4) 0.2058(5) 0.4907(3) 0.0335(14) Uani 1 1 d . . .
H19 H 0.5362 0.1992 0.4584 0.040 Uiso 1 1 calc R . .
C20 C 0.7474(4) 0.2265(5) 0.6372(3) 0.0357(15) Uani 1 1 d . . .
C21 C 0.6068(4) 0.0020(6) 0.4723(4) 0.0459(18) Uani 1 1 d . . .
C22 C 0.5496(4) 0.5771(6) 0.3737(3) 0.0421(16) Uani 1 1 d . . .
H22 H 0.5024 0.5666 0.3528 0.050 Uiso 1 1 calc R . .
C23 C 0.5797(4) 0.6830(6) 0.3970(3) 0.0434(17) Uani 1 1 d . . .
H23 H 0.5563 0.7556 0.3939 0.052 Uiso 1 1 calc R . .
C24 C 0.6496(4) 0.6606(7) 0.4250(3) 0.0449(17) Uani 1 1 d . . .
H24 H 0.6821 0.7152 0.4450 0.054 Uiso 1 1 calc R . .
C25 C 0.6638(4) 0.5416(7) 0.4184(3) 0.0481(19) Uani 1 1 d . . .
H25 H 0.7075 0.5024 0.4327 0.058 Uiso 1 1 calc R . .
C26 C 0.6013(4) 0.4931(6) 0.3870(3) 0.0469(18) Uani 1 1 d . . .
H26 H 0.5955 0.4145 0.3765 0.056 Uiso 1 1 calc R . .
C27 C 0.3011(5) 0.3693(6) 0.1983(4) 0.0498(19) Uani 1 1 d . . .
H27 H 0.3407 0.3578 0.1711 0.060 Uiso 1 1 calc R . .
C28 C 0.2247(6) 0.3517(6) 0.1827(4) 0.063(3) Uani 1 1 d . . .
H28 H 0.2041 0.3244 0.1431 0.076 Uiso 1 1 calc R . .
C29 C 0.1841(5) 0.3821(7) 0.2365(6) 0.068(3) Uani 1 1 d . . .
H29 H 0.1321 0.3801 0.2392 0.082 Uiso 1 1 calc R . .
C30 C 0.2359(6) 0.4155(6) 0.2844(4) 0.063(2) Uani 1 1 d . . .
H30 H 0.2251 0.4400 0.3260 0.075 Uiso 1 1 calc R . .
C31 C 0.3065(5) 0.4066(6) 0.2608(4) 0.0470(18) Uani 1 1 d . . .
H31 H 0.3514 0.4237 0.2842 0.056 Uiso 1 1 calc R . .
C32 C 0.2331(6) 0.0867(6) 0.2345(4) 0.064(3) Uani 1 1 d . . .
H32 H 0.2099 0.0609 0.1956 0.076 Uiso 1 1 calc R . .
C33 C 0.1967(5) 0.1188(6) 0.2906(5) 0.059(2) Uani 1 1 d . . .
H33 H 0.1450 0.1184 0.2957 0.071 Uiso 1 1 calc R . .
C34 C 0.2514(5) 0.1507(6) 0.3363(3) 0.0468(18) Uani 1 1 d . . .
H34 H 0.2430 0.1751 0.3784 0.056 Uiso 1 1 calc R . .
C35 C 0.3203(4) 0.1413(6) 0.3107(3) 0.0422(16) Uani 1 1 d . . .
H35 H 0.3663 0.1593 0.3320 0.051 Uiso 1 1 calc R . .
C36 C 0.3101(5) 0.1004(5) 0.2477(3) 0.0458(18) Uani 1 1 d . . .
H36 H 0.3479 0.0848 0.2194 0.055 Uiso 1 1 calc R . .
C37 C 0.9552(6) 0.1897(9) 0.2246(5) 0.088(4) Uani 1 1 d . . .
H37A H 0.9883 0.1593 0.1927 0.106 Uiso 1 1 calc R . .
H37B H 0.9039 0.1692 0.2107 0.106 Uiso 1 1 calc R . .
C38 C 0.5719(5) 0.2983(9) 0.2376(5) 0.077(3) Uani 1 1 d . . .
H38A H 0.5866 0.2445 0.2042 0.093 Uiso 1 1 calc R . .
H38B H 0.6175 0.3258 0.2607 0.093 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
C28 Co1 C32 109.2(3) . . ?
C28 Co1 C29 41.4(4) . . ?
C32 Co1 C29 123.3(4) . . ?
C28 Co1 C31 67.6(3) . . ?
C32 Co1 C31 160.7(4) . . ?
C29 Co1 C31 67.9(4) . . ?
C28 Co1 C33 125.9(4) . . ?
C32 Co1 C33 41.3(4) . . ?
C29 Co1 C33 108.0(3) . . ?
C31 Co1 C33 156.1(4) . . ?
C28 Co1 C30 68.2(4) . . ?
C32 Co1 C30 158.1(4) . . ?
C29 Co1 C30 40.2(4) . . ?
C31 Co1 C30 40.3(3) . . ?
C33 Co1 C30 121.3(4) . . ?
C28 Co1 C36 123.0(4) . . ?
C32 Co1 C36 40.8(3) . . ?
C29 Co1 C36 159.4(4) . . ?
C31 Co1 C36 123.6(3) . . ?
C33 Co1 C36 68.6(3) . . ?
C30 Co1 C36 159.2(4) . . ?
C28 Co1 C35 157.7(4) . . ?
C32 Co1 C35 68.2(3) . . ?
C29 Co1 C35 158.9(4) . . ?
C31 Co1 C35 107.1(3) . . ?
C33 Co1 C35 67.8(3) . . ?
C30 Co1 C35 122.8(4) . . ?
C36 Co1 C35 40.4(3) . . ?
C28 Co1 C34 161.7(4) . . ?
C32 Co1 C34 67.9(3) . . ?
C29 Co1 C34 123.9(4) . . ?
C31 Co1 C34 121.3(3) . . ?
C33 Co1 C34 40.0(3) . . ?
C30 Co1 C34 107.4(3) . . ?
C36 Co1 C34 67.4(3) . . ?
C35 Co1 C34 39.7(3) . . ?
C28 Co1 C27 41.0(3) . . ?
C32 Co1 C27 125.4(4) . . ?
C29 Co1 C27 69.0(3) . . ?
C31 Co1 C27 39.6(3) . . ?
C33 Co1 C27 163.1(4) . . ?
C30 Co1 C27 67.9(3) . . ?
C36 Co1 C27 108.0(3) . . ?
C35 Co1 C27 121.1(3) . . ?
C34 Co1 C27 155.5(3) . . ?
N1 Ti1 N1 89.1(2) 3_766 . ?
N1 Ti1 Cl1 105.22(16) 3_766 . ?
N1 Ti1 Cl1 104.07(16) . . ?
N1 Ti1 C9 116.7(2) 3_766 . ?
N1 Ti1 C9 86.9(2) . . ?
Cl1 Ti1 C9 136.9(2) . . ?
N1 Ti1 C10 90.1(2) 3_766 . ?
N1 Ti1 C10 109.3(2) . . ?
Cl1 Ti1 C10 143.41(19) . . ?
C9 Ti1 C10 34.8(2) . . ?
N1 Ti1 C11 96.9(2) 3_766 . ?
N1 Ti1 C11 142.4(2) . . ?
Cl1 Ti1 C11 109.96(19) . . ?
C9 Ti1 C11 57.3(2) . . ?
C10 Ti1 C11 34.1(2) . . ?
N1 Ti1 C12 129.3(2) 3_766 . ?
N1 Ti1 C12 134.9(2) . . ?
Cl1 Ti1 C12 89.1(2) . . ?
C9 Ti1 C12 57.0(3) . . ?
C10 Ti1 C12 56.5(2) . . ?
C11 Ti1 C12 33.9(2) . . ?
N1 Ti1 C13 147.0(2) 3_766 . ?
N1 Ti1 C13 100.4(3) . . ?
Cl1 Ti1 C13 102.9(2) . . ?
C9 Ti1 C13 34.1(3) . . ?
C10 Ti1 C13 56.9(3) . . ?
C11 Ti1 C13 57.0(3) . . ?
C12 Ti1 C13 34.5(3) . . ?
N1 Ti1 Ti1 44.55(15) 3_766 3_766 ?
N1 Ti1 Ti1 44.54(14) . 3_766 ?
Cl1 Ti1 Ti1 110.78(8) . 3_766 ?
C9 Ti1 Ti1 106.07(19) . 3_766 ?
C10 Ti1 Ti1 103.48(18) . 3_766 ?
C11 Ti1 Ti1 129.80(19) . 3_766 ?
C12 Ti1 Ti1 159.9(2) . 3_766 ?
C13 Ti1 Ti1 135.7(2) . 3_766 ?
N2 Ti2 N2 88.8(2) 3_666 . ?
N2 Ti2 Cl2 106.33(15) 3_666 . ?
N2 Ti2 Cl2 103.71(15) . . ?
N2 Ti2 C22 89.3(2) 3_666 . ?
N2 Ti2 C22 109.0(2) . . ?
Cl2 Ti2 C22 143.89(19) . . ?
N2 Ti2 C26 116.5(2) 3_666 . ?
N2 Ti2 C26 88.8(2) . . ?
Cl2 Ti2 C26 135.6(2) . . ?
C22 Ti2 C26 33.8(2) . . ?
N2 Ti2 C23 95.3(2) 3_666 . ?
N2 Ti2 C23 143.5(2) . . ?
Cl2 Ti2 C23 109.7(2) . . ?
C22 Ti2 C23 35.1(2) . . ?
C26 Ti2 C23 57.0(2) . . ?
N2 Ti2 C24 127.5(2) 3_666 . ?
N2 Ti2 C24 137.3(2) . . ?
Cl2 Ti2 C24 88.17(19) . . ?
C22 Ti2 C24 57.3(2) . . ?
C26 Ti2 C24 57.0(3) . . ?
C23 Ti2 C24 34.0(2) . . ?
N2 Ti2 C25 146.2(2) 3_666 . ?
N2 Ti2 C25 102.8(2) . . ?
Cl2 Ti2 C25 101.6(2) . . ?
C22 Ti2 C25 56.9(3) . . ?
C26 Ti2 C25 34.1(3) . . ?
C23 Ti2 C25 56.9(2) . . ?
C24 Ti2 C25 34.6(3) . . ?
N2 Ti2 Ti2 44.44(15) 3_666 3_666 ?
N2 Ti2 Ti2 44.40(15) . 3_666 ?
Cl2 Ti2 Ti2 111.27(8) . 3_666 ?
C22 Ti2 Ti2 102.74(18) . 3_666 ?
C26 Ti2 Ti2 107.32(19) . 3_666 ?
C23 Ti2 Ti2 128.9(2) . 3_666 ?
C24 Ti2 Ti2 160.07(19) . 3_666 ?
C25 Ti2 Ti2 137.4(2) . 3_666 ?
C1 N1 Ti1 135.9(4) . 3_766 ?
C1 N1 Ti1 133.1(4) . . ?
Ti1 N1 Ti1 90.9(2) 3_766 . ?
C14 N2 Ti2 134.4(4) . 3_666 ?
C14 N2 Ti2 134.3(4) . . ?
Ti2 N2 Ti2 91.2(2) 3_666 . ?
N1 C1 C6 121.0(5) . . ?
N1 C1 C2 120.8(5) . . ?
C6 C1 C2 118.2(5) . . ?
C3 C2 C1 120.2(6) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.8(6) . . ?
C4 C3 C7 119.6(6) . . ?
C2 C3 C7 119.5(6) . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
C4 C5 C6 122.4(5) . . ?
C4 C5 C8 116.9(5) . . ?
C6 C5 C8 120.8(6) . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
F1 C7 F2 109.2(7) . . ?
F1 C7 F3 102.6(8) . . ?
F2 C7 F3 100.2(7) . . ?
F1 C7 C3 114.5(7) . . ?
F2 C7 C3 116.0(6) . . ?
F3 C7 C3 112.6(7) . . ?
F6 C8 F4 105.4(6) . . ?
F6 C8 F5 107.7(6) . . ?
F4 C8 F5 103.6(5) . . ?
F6 C8 C5 113.1(5) . . ?
F4 C8 C5 112.3(6) . . ?
F5 C8 C5 113.9(5) . . ?
C13 C9 C10 107.8(7) . . ?
C13 C9 Ti1 73.9(4) . . ?
C10 C9 Ti1 72.9(4) . . ?
C13 C9 H9 126.1 . . ?
C10 C9 H9 126.1 . . ?
Ti1 C9 H9 119.0 . . ?
C11 C10 C9 108.2(6) . . ?
C11 C10 Ti1 73.1(4) . . ?
C9 C10 Ti1 72.4(4) . . ?
C11 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Ti1 C10 H10 120.4 . . ?
C12 C11 C10 108.4(6) . . ?
C12 C11 Ti1 73.6(4) . . ?
C10 C11 Ti1 72.8(4) . . ?
C12 C11 H11 125.8 . . ?
C10 C11 H11 125.8 . . ?
Ti1 C11 H11 119.6 . . ?
C11 C12 C13 108.0(7) . . ?
C11 C12 Ti1 72.4(4) . . ?
C13 C12 Ti1 72.7(4) . . ?
C11 C12 H12 126.0 . . ?
C13 C12 H12 126.0 . . ?
Ti1 C12 H12 120.6 . . ?
C9 C13 C12 107.6(7) . . ?
C9 C13 Ti1 72.0(4) . . ?
C12 C13 Ti1 72.7(4) . . ?
C9 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
Ti1 C13 H13 120.9 . . ?
N2 C14 C15 120.6(5) . . ?
N2 C14 C19 121.7(6) . . ?
C15 C14 C19 117.7(5) . . ?
C16 C15 C14 121.8(5) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C17 120.0(6) . . ?
C15 C16 C20 121.7(6) . . ?
C17 C16 C20 118.3(5) . . ?
C18 C17 C16 118.6(5) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 C17 122.0(6) . . ?
C19 C18 C21 119.8(6) . . ?
C17 C18 C21 118.2(6) . . ?
C18 C19 C14 119.9(6) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
F8 C20 F9 106.3(6) . . ?
F8 C20 F7 104.8(6) . . ?
F9 C20 F7 105.4(6) . . ?
F8 C20 C16 113.6(5) . . ?
F9 C20 C16 112.8(6) . . ?
F7 C20 C16 113.2(6) . . ?
F12 C21 F10 109.5(7) . . ?
F12 C21 F11 102.3(7) . . ?
F10 C21 F11 102.2(6) . . ?
F12 C21 C18 115.9(6) . . ?
F10 C21 C18 112.0(6) . . ?
F11 C21 C18 113.7(7) . . ?
C26 C22 C23 107.8(6) . . ?
C26 C22 Ti2 73.5(4) . . ?
C23 C22 Ti2 73.1(4) . . ?
C26 C22 H22 126.1 . . ?
C23 C22 H22 126.1 . . ?
Ti2 C22 H22 119.1 . . ?
C24 C23 C22 107.7(6) . . ?
C24 C23 Ti2 73.4(4) . . ?
C22 C23 Ti2 71.8(4) . . ?
C24 C23 H23 126.1 . . ?
C22 C23 H23 126.1 . . ?
Ti2 C23 H23 120.4 . . ?
C23 C24 C25 107.9(7) . . ?
C23 C24 Ti2 72.6(4) . . ?
C25 C24 Ti2 73.1(4) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 H24 126.0 . . ?
Ti2 C24 H24 120.1 . . ?
C26 C25 C24 107.2(6) . . ?
C26 C25 Ti2 71.9(4) . . ?
C24 C25 Ti2 72.4(4) . . ?
C26 C25 H25 126.4 . . ?
C24 C25 H25 126.4 . . ?
Ti2 C25 H25 121.1 . . ?
C22 C26 C25 109.4(7) . . ?
C22 C26 Ti2 72.7(4) . . ?
C25 C26 Ti2 74.0(4) . . ?
C22 C26 H26 125.3 . . ?
C25 C26 H26 125.3 . . ?
Ti2 C26 H26 119.8 . . ?
C31 C27 C28 106.4(7) . . ?
C31 C27 Co1 69.4(4) . . ?
C28 C27 Co1 67.8(4) . . ?
C31 C27 H27 126.8 . . ?
C28 C27 H27 126.8 . . ?
Co1 C27 H27 127.5 . . ?
C27 C28 C29 108.5(8) . . ?
C27 C28 Co1 71.2(4) . . ?
C29 C28 Co1 70.1(5) . . ?
C27 C28 H28 125.7 . . ?
C29 C28 H28 125.7 . . ?
Co1 C28 H28 124.6 . . ?
C30 C29 C28 106.7(8) . . ?
C30 C29 Co1 70.1(5) . . ?
C28 C29 Co1 68.5(5) . . ?
C30 C29 H29 126.6 . . ?
C28 C29 H29 126.6 . . ?
Co1 C29 H29 126.3 . . ?
C29 C30 C31 108.3(8) . . ?
C29 C30 Co1 69.7(5) . . ?
C31 C30 Co1 69.7(4) . . ?
C29 C30 H30 125.8 . . ?
C31 C30 H30 125.8 . . ?
Co1 C30 H30 126.3 . . ?
C27 C31 C30 109.9(8) . . ?
C27 C31 Co1 71.0(4) . . ?
C30 C31 Co1 69.9(4) . . ?
C27 C31 H31 125.0 . . ?
C30 C31 H31 125.0 . . ?
Co1 C31 H31 125.6 . . ?
C36 C32 C33 107.6(7) . . ?
C36 C32 Co1 70.3(4) . . ?
C33 C32 Co1 69.6(4) . . ?
C36 C32 H32 126.2 . . ?
C33 C32 H32 126.2 . . ?
Co1 C32 H32 125.4 . . ?
C34 C33 C32 107.2(7) . . ?
C34 C33 Co1 70.5(4) . . ?
C32 C33 Co1 69.0(4) . . ?
C34 C33 H33 126.4 . . ?
C32 C33 H33 126.4 . . ?
Co1 C33 H33 125.6 . . ?
C35 C34 C33 109.4(7) . . ?
C35 C34 Co1 70.1(4) . . ?
C33 C34 Co1 69.4(4) . . ?
C35 C34 H34 125.3 . . ?
C33 C34 H34 125.3 . . ?
Co1 C34 H34 126.8 . . ?
C34 C35 C36 108.4(7) . . ?
C34 C35 Co1 70.2(4) . . ?
C36 C35 Co1 69.8(4) . . ?
C34 C35 H35 125.8 . . ?
C36 C35 H35 125.8 . . ?
Co1 C35 H35 125.8 . . ?
C35 C36 C32 107.5(7) . . ?
C35 C36 Co1 69.9(4) . . ?
C32 C36 Co1 68.9(4) . . ?
C35 C36 H36 126.3 . . ?
C32 C36 H36 126.3 . . ?
Co1 C36 H36 126.6 . . ?
Cl4 C37 Cl3 112.5(5) . . ?
Cl4 C37 H37A 109.1 . . ?
Cl3 C37 H37A 109.1 . . ?
Cl4 C37 H37B 109.1 . . ?
Cl3 C37 H37B 109.1 . . ?
H37A C37 H37B 107.8 . . ?
Cl5 C38 Cl6 113.3(6) . . ?
Cl5 C38 H38A 108.9 . . ?
Cl6 C38 H38A 108.9 . . ?
Cl5 C38 H38B 108.9 . . ?
Cl6 C38 H38B 108.9 . . ?
H38A C38 H38B 107.7 . . ?
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
Co1 C28 2.008(8) . ?
Co1 C32 2.026(7) . ?
Co1 C29 2.030(8) . ?
Co1 C31 2.033(7) . ?
Co1 C33 2.034(8) . ?
Co1 C30 2.035(8) . ?
Co1 C36 2.045(7) . ?
Co1 C35 2.046(6) . ?
Co1 C34 2.048(7) . ?
Co1 C27 2.053(7) . ?
Ti1 N1 1.937(5) 3_766 ?
Ti1 N1 1.937(5) . ?
Ti1 Cl1 2.358(2) . ?
Ti1 C9 2.369(7) . ?
Ti1 C10 2.375(7) . ?
Ti1 C11 2.379(7) . ?
Ti1 C12 2.394(6) . ?
Ti1 C13 2.394(7) . ?
Ti1 Ti1 2.761(2) 3_766 ?
Ti2 N2 1.934(5) 3_666 ?
Ti2 N2 1.936(5) . ?
Ti2 Cl2 2.340(2) . ?
Ti2 C22 2.363(7) . ?
Ti2 C26 2.373(7) . ?
Ti2 C23 2.380(6) . ?
Ti2 C24 2.391(7) . ?
Ti2 C25 2.400(7) . ?
Ti2 Ti2 2.764(2) 3_666 ?
Cl3 C37 1.795(11) . ?
Cl4 C37 1.730(11) . ?
Cl5 C38 1.692(11) . ?
Cl6 C38 1.724(11) . ?
F1 C7 1.291(9) . ?
F2 C7 1.304(9) . ?
F3 C7 1.367(10) . ?
F4 C8 1.338(8) . ?
F5 C8 1.339(8) . ?
F6 C8 1.320(8) . ?
F7 C20 1.342(8) . ?
F8 C20 1.336(7) . ?
F9 C20 1.340(7) . ?
F10 C21 1.326(8) . ?
F11 C21 1.328(9) . ?
F12 C21 1.297(9) . ?
N1 C1 1.381(7) . ?
N1 Ti1 1.936(5) 3_766 ?
N2 C14 1.382(7) . ?
N2 Ti2 1.934(5) 3_666 ?
C1 C6 1.404(8) . ?
C1 C2 1.415(8) . ?
C2 C3 1.407(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(9) . ?
C3 C7 1.476(10) . ?
C4 C5 1.374(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(8) . ?
C5 C8 1.518(8) . ?
C6 H6 0.9500 . ?
C9 C13 1.396(11) . ?
C9 C10 1.418(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(10) . ?
C11 H11 0.9500 . ?
C12 C13 1.421(11) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.413(8) . ?
C14 C19 1.423(8) . ?
C15 C16 1.392(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(8) . ?
C16 C20 1.474(9) . ?
C17 C18 1.394(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(9) . ?
C18 C21 1.483(9) . ?
C19 H19 0.9500 . ?
C22 C26 1.377(10) . ?
C22 C23 1.429(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.424(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C31 1.384(10) . ?
C27 C28 1.423(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.427(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.396(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.402(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C36 1.419(12) . ?
C32 C33 1.432(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.397(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.412(10) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
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
N1 Ti1 N1 C1 -177.4(6) 3_766 . . . ?
Cl1 Ti1 N1 C1 -71.9(5) . . . . ?
C9 Ti1 N1 C1 65.8(5) . . . . ?
C10 Ti1 N1 C1 92.9(6) . . . . ?
C11 Ti1 N1 C1 82.5(6) . . . . ?
C12 Ti1 N1 C1 31.3(7) . . . . ?
C13 Ti1 N1 C1 34.4(6) . . . . ?
Ti1 Ti1 N1 C1 -177.4(6) 3_766 . . . ?
N1 Ti1 N1 Ti1 0.0 3_766 . . 3_766 ?
Cl1 Ti1 N1 Ti1 105.46(16) . . . 3_766 ?
C9 Ti1 N1 Ti1 -116.8(2) . . . 3_766 ?
C10 Ti1 N1 Ti1 -89.8(2) . . . 3_766 ?
C11 Ti1 N1 Ti1 -100.2(4) . . . 3_766 ?
C12 Ti1 N1 Ti1 -151.4(3) . . . 3_766 ?
C13 Ti1 N1 Ti1 -148.2(2) . . . 3_766 ?
N2 Ti2 N2 C14 -176.0(6) 3_666 . . . ?
Cl2 Ti2 N2 C14 -69.5(5) . . . . ?
C22 Ti2 N2 C14 95.1(6) . . . . ?
C26 Ti2 N2 C14 67.5(6) . . . . ?
C23 Ti2 N2 C14 86.7(6) . . . . ?
C24 Ti2 N2 C14 33.0(7) . . . . ?
C25 Ti2 N2 C14 36.1(6) . . . . ?
Ti2 Ti2 N2 C14 -176.0(6) 3_666 . . . ?
N2 Ti2 N2 Ti2 0.0 3_666 . . 3_666 ?
Cl2 Ti2 N2 Ti2 106.53(15) . . . 3_666 ?
C22 Ti2 N2 Ti2 -88.9(2) . . . 3_666 ?
C26 Ti2 N2 Ti2 -116.5(2) . . . 3_666 ?
C23 Ti2 N2 Ti2 -97.3(4) . . . 3_666 ?
C24 Ti2 N2 Ti2 -151.0(3) . . . 3_666 ?
C25 Ti2 N2 Ti2 -147.9(2) . . . 3_666 ?
Ti1 N1 C1 C6 51.9(8) 3_766 . . . ?
Ti1 N1 C1 C6 -131.8(5) . . . . ?
Ti1 N1 C1 C2 -128.2(5) 3_766 . . . ?
Ti1 N1 C1 C2 48.0(8) . . . . ?
N1 C1 C2 C3 179.0(5) . . . . ?
C6 C1 C2 C3 -1.2(9) . . . . ?
C1 C2 C3 C4 2.0(9) . . . . ?
C1 C2 C3 C7 -179.5(6) . . . . ?
C2 C3 C4 C5 -1.2(9) . . . . ?
C7 C3 C4 C5 -179.7(7) . . . . ?
C3 C4 C5 C6 -0.4(10) . . . . ?
C3 C4 C5 C8 179.4(6) . . . . ?
C4 C5 C6 C1 1.2(9) . . . . ?
C8 C5 C6 C1 -178.6(6) . . . . ?
N1 C1 C6 C5 179.4(5) . . . . ?
C2 C1 C6 C5 -0.4(8) . . . . ?
C4 C3 C7 F1 -50.8(10) . . . . ?
C2 C3 C7 F1 130.7(8) . . . . ?
C4 C3 C7 F2 -179.4(7) . . . . ?
C2 C3 C7 F2 2.1(11) . . . . ?
C4 C3 C7 F3 66.0(9) . . . . ?
C2 C3 C7 F3 -112.6(8) . . . . ?
C4 C5 C8 F6 -63.7(9) . . . . ?
C6 C5 C8 F6 116.2(7) . . . . ?
C4 C5 C8 F4 55.5(8) . . . . ?
C6 C5 C8 F4 -124.6(7) . . . . ?
C4 C5 C8 F5 172.9(6) . . . . ?
C6 C5 C8 F5 -7.2(9) . . . . ?
N1 Ti1 C9 C13 158.7(4) 3_766 . . . ?
N1 Ti1 C9 C13 -113.9(5) . . . . ?
Cl1 Ti1 C9 C13 -6.5(6) . . . . ?
C10 Ti1 C9 C13 114.9(7) . . . . ?
C11 Ti1 C9 C13 78.1(5) . . . . ?
C12 Ti1 C9 C13 37.5(5) . . . . ?
Ti1 Ti1 C9 C13 -154.5(4) 3_766 . . . ?
N1 Ti1 C9 C10 43.8(5) 3_766 . . . ?
N1 Ti1 C9 C10 131.2(4) . . . . ?
Cl1 Ti1 C9 C10 -121.4(4) . . . . ?
C11 Ti1 C9 C10 -36.8(4) . . . . ?
C12 Ti1 C9 C10 -77.4(5) . . . . ?
C13 Ti1 C9 C10 -114.9(7) . . . . ?
Ti1 Ti1 C9 C10 90.6(4) 3_766 . . . ?
C13 C9 C10 C11 -1.4(8) . . . . ?
Ti1 C9 C10 C11 64.9(5) . . . . ?
C13 C9 C10 Ti1 -66.2(5) . . . . ?
N1 Ti1 C10 C11 102.3(4) 3_766 . . . ?
N1 Ti1 C10 C11 -168.7(4) . . . . ?
Cl1 Ti1 C10 C11 -14.0(6) . . . . ?
C9 Ti1 C10 C11 -116.0(6) . . . . ?
C12 Ti1 C10 C11 -37.0(4) . . . . ?
C13 Ti1 C10 C11 -78.6(5) . . . . ?
Ti1 Ti1 C10 C11 145.2(4) 3_766 . . . ?
N1 Ti1 C10 C9 -141.8(4) 3_766 . . . ?
N1 Ti1 C10 C9 -52.7(5) . . . . ?
Cl1 Ti1 C10 C9 102.0(5) . . . . ?
C11 Ti1 C10 C9 116.0(6) . . . . ?
C12 Ti1 C10 C9 78.9(5) . . . . ?
C13 Ti1 C10 C9 37.4(4) . . . . ?
Ti1 Ti1 C10 C9 -98.9(4) 3_766 . . . ?
C9 C10 C11 C12 1.2(8) . . . . ?
Ti1 C10 C11 C12 65.5(5) . . . . ?
C9 C10 C11 Ti1 -64.4(5) . . . . ?
N1 Ti1 C11 C12 164.3(5) 3_766 . . . ?
N1 Ti1 C11 C12 -98.1(5) . . . . ?
Cl1 Ti1 C11 C12 55.4(5) . . . . ?
C9 Ti1 C11 C12 -78.3(5) . . . . ?
C10 Ti1 C11 C12 -115.8(6) . . . . ?
C13 Ti1 C11 C12 -37.4(4) . . . . ?
Ti1 Ti1 C11 C12 -162.1(4) 3_766 . . . ?
N1 Ti1 C11 C10 -79.8(4) 3_766 . . . ?
N1 Ti1 C11 C10 17.7(6) . . . . ?
Cl1 Ti1 C11 C10 171.2(4) . . . . ?
C9 Ti1 C11 C10 37.5(4) . . . . ?
C12 Ti1 C11 C10 115.8(6) . . . . ?
C13 Ti1 C11 C10 78.4(5) . . . . ?
Ti1 Ti1 C11 C10 -46.3(5) 3_766 . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
Ti1 C11 C12 C13 64.5(5) . . . . ?
C10 C11 C12 Ti1 -65.0(5) . . . . ?
N1 Ti1 C12 C11 -20.3(6) 3_766 . . . ?
N1 Ti1 C12 C11 121.5(5) . . . . ?
Cl1 Ti1 C12 C11 -129.3(4) . . . . ?
C9 Ti1 C12 C11 79.0(5) . . . . ?
C10 Ti1 C12 C11 37.2(4) . . . . ?
C13 Ti1 C12 C11 116.0(7) . . . . ?
Ti1 Ti1 C12 C11 43.4(9) 3_766 . . . ?
N1 Ti1 C12 C13 -136.3(4) 3_766 . . . ?
N1 Ti1 C12 C13 5.5(6) . . . . ?
Cl1 Ti1 C12 C13 114.7(4) . . . . ?
C9 Ti1 C12 C13 -37.0(4) . . . . ?
C10 Ti1 C12 C13 -78.8(5) . . . . ?
C11 Ti1 C12 C13 -116.0(7) . . . . ?
Ti1 Ti1 C12 C13 -72.5(8) 3_766 . . . ?
C10 C9 C13 C12 1.1(8) . . . . ?
Ti1 C9 C13 C12 -64.5(5) . . . . ?
C10 C9 C13 Ti1 65.5(5) . . . . ?
C11 C12 C13 C9 -0.4(8) . . . . ?
Ti1 C12 C13 C9 64.0(5) . . . . ?
C11 C12 C13 Ti1 -64.3(5) . . . . ?
N1 Ti1 C13 C9 -36.5(8) 3_766 . . . ?
N1 Ti1 C13 C9 68.2(5) . . . . ?
Cl1 Ti1 C13 C9 175.4(4) . . . . ?
C10 Ti1 C13 C9 -38.1(4) . . . . ?
C11 Ti1 C13 C9 -79.0(5) . . . . ?
C12 Ti1 C13 C9 -115.8(7) . . . . ?
Ti1 Ti1 C13 C9 36.3(6) 3_766 . . . ?
N1 Ti1 C13 C12 79.3(7) 3_766 . . . ?
N1 Ti1 C13 C12 -176.0(4) . . . . ?
Cl1 Ti1 C13 C12 -68.8(4) . . . . ?
C9 Ti1 C13 C12 115.8(7) . . . . ?
C10 Ti1 C13 C12 77.6(5) . . . . ?
C11 Ti1 C13 C12 36.8(4) . . . . ?
Ti1 Ti1 C13 C12 152.1(4) 3_766 . . . ?
Ti2 N2 C14 C15 -118.7(6) 3_666 . . . ?
Ti2 N2 C14 C15 55.7(8) . . . . ?
Ti2 N2 C14 C19 61.1(8) 3_666 . . . ?
Ti2 N2 C14 C19 -124.6(6) . . . . ?
N2 C14 C15 C16 178.6(5) . . . . ?
C19 C14 C15 C16 -1.1(9) . . . . ?
C14 C15 C16 C17 0.6(9) . . . . ?
C14 C15 C16 C20 -179.0(6) . . . . ?
C15 C16 C17 C18 0.9(9) . . . . ?
C20 C16 C17 C18 -179.5(6) . . . . ?
C16 C17 C18 C19 -1.9(10) . . . . ?
C16 C17 C18 C21 -179.5(6) . . . . ?
C17 C18 C19 C14 1.4(10) . . . . ?
C21 C18 C19 C14 179.0(6) . . . . ?
N2 C14 C19 C18 -179.7(6) . . . . ?
C15 C14 C19 C18 0.1(9) . . . . ?
C15 C16 C20 F8 7.6(9) . . . . ?
C17 C16 C20 F8 -172.0(6) . . . . ?
C15 C16 C20 F9 128.7(6) . . . . ?
C17 C16 C20 F9 -50.9(8) . . . . ?
C15 C16 C20 F7 -111.7(7) . . . . ?
C17 C16 C20 F7 68.6(8) . . . . ?
C19 C18 C21 F12 -2.1(11) . . . . ?
C17 C18 C21 F12 175.6(7) . . . . ?
C19 C18 C21 F10 124.5(8) . . . . ?
C17 C18 C21 F10 -57.8(9) . . . . ?
C19 C18 C21 F11 -120.3(7) . . . . ?
C17 C18 C21 F11 57.4(9) . . . . ?
N2 Ti2 C22 C26 -144.9(4) 3_666 . . . ?
N2 Ti2 C22 C26 -56.4(5) . . . . ?
Cl2 Ti2 C22 C26 97.6(5) . . . . ?
C23 Ti2 C22 C26 115.0(6) . . . . ?
C24 Ti2 C22 C26 78.2(5) . . . . ?
C25 Ti2 C22 C26 36.7(4) . . . . ?
Ti2 Ti2 C22 C26 -102.2(4) 3_666 . . . ?
N2 Ti2 C22 C23 100.1(4) 3_666 . . . ?
N2 Ti2 C22 C23 -171.3(4) . . . . ?
Cl2 Ti2 C22 C23 -17.4(6) . . . . ?
C26 Ti2 C22 C23 -115.0(6) . . . . ?
C24 Ti2 C22 C23 -36.8(4) . . . . ?
C25 Ti2 C22 C23 -78.2(5) . . . . ?
Ti2 Ti2 C22 C23 142.8(4) 3_666 . . . ?
C26 C22 C23 C24 -0.7(8) . . . . ?
Ti2 C22 C23 C24 65.2(5) . . . . ?
C26 C22 C23 Ti2 -65.9(5) . . . . ?
N2 Ti2 C23 C24 163.1(4) 3_666 . . . ?
N2 Ti2 C23 C24 -101.7(5) . . . . ?
Cl2 Ti2 C23 C24 53.6(4) . . . . ?
C22 Ti2 C23 C24 -115.6(6) . . . . ?
C26 Ti2 C23 C24 -78.6(5) . . . . ?
C25 Ti2 C23 C24 -37.6(4) . . . . ?
Ti2 Ti2 C23 C24 -164.8(4) 3_666 . . . ?
N2 Ti2 C23 C22 -81.3(4) 3_666 . . . ?
N2 Ti2 C23 C22 13.9(6) . . . . ?
Cl2 Ti2 C23 C22 169.2(4) . . . . ?
C26 Ti2 C23 C22 37.0(4) . . . . ?
C24 Ti2 C23 C22 115.6(6) . . . . ?
C25 Ti2 C23 C22 78.0(5) . . . . ?
Ti2 Ti2 C23 C22 -49.2(5) 3_666 . . . ?
C22 C23 C24 C25 0.9(8) . . . . ?
Ti2 C23 C24 C25 65.0(5) . . . . ?
C22 C23 C24 Ti2 -64.1(5) . . . . ?
N2 Ti2 C24 C23 -21.4(5) 3_666 . . . ?
N2 Ti2 C24 C23 121.0(5) . . . . ?
Cl2 Ti2 C24 C23 -130.7(4) . . . . ?
C22 Ti2 C24 C23 38.0(4) . . . . ?
C26 Ti2 C24 C23 78.5(5) . . . . ?
C25 Ti2 C24 C23 115.6(6) . . . . ?
Ti2 Ti2 C24 C23 36.9(8) 3_666 . . . ?
N2 Ti2 C24 C25 -137.0(4) 3_666 . . . ?
N2 Ti2 C24 C25 5.3(6) . . . . ?
Cl2 Ti2 C24 C25 113.7(4) . . . . ?
C22 Ti2 C24 C25 -77.6(5) . . . . ?
C26 Ti2 C24 C25 -37.1(4) . . . . ?
C23 Ti2 C24 C25 -115.6(6) . . . . ?
Ti2 Ti2 C24 C25 -78.7(7) 3_666 . . . ?
C23 C24 C25 C26 -0.8(8) . . . . ?
Ti2 C24 C25 C26 63.9(5) . . . . ?
C23 C24 C25 Ti2 -64.7(5) . . . . ?
N2 Ti2 C25 C26 -39.3(7) 3_666 . . . ?
N2 Ti2 C25 C26 68.2(5) . . . . ?
Cl2 Ti2 C25 C26 175.4(4) . . . . ?
C22 Ti2 C25 C26 -36.4(4) . . . . ?
C23 Ti2 C25 C26 -78.5(5) . . . . ?
C24 Ti2 C25 C26 -115.5(6) . . . . ?
Ti2 Ti2 C25 C26 34.9(5) 3_666 . . . ?
N2 Ti2 C25 C24 76.2(6) 3_666 . . . ?
N2 Ti2 C25 C24 -176.3(4) . . . . ?
Cl2 Ti2 C25 C24 -69.1(4) . . . . ?
C22 Ti2 C25 C24 79.1(5) . . . . ?
C26 Ti2 C25 C24 115.5(6) . . . . ?
C23 Ti2 C25 C24 37.0(4) . . . . ?
Ti2 Ti2 C25 C24 150.4(4) 3_666 . . . ?
C23 C22 C26 C25 0.2(8) . . . . ?
Ti2 C22 C26 C25 -65.4(5) . . . . ?
C23 C22 C26 Ti2 65.6(5) . . . . ?
C24 C25 C26 C22 0.3(8) . . . . ?
Ti2 C25 C26 C22 64.5(5) . . . . ?
C24 C25 C26 Ti2 -64.2(5) . . . . ?
N2 Ti2 C26 C22 40.0(5) 3_666 . . . ?
N2 Ti2 C26 C22 128.1(4) . . . . ?
Cl2 Ti2 C26 C22 -123.4(4) . . . . ?
C23 Ti2 C26 C22 -38.4(4) . . . . ?
C24 Ti2 C26 C22 -79.2(5) . . . . ?
C25 Ti2 C26 C22 -116.8(6) . . . . ?
Ti2 Ti2 C26 C22 87.1(4) 3_666 . . . ?
N2 Ti2 C26 C25 156.8(4) 3_666 . . . ?
N2 Ti2 C26 C25 -115.1(5) . . . . ?
Cl2 Ti2 C26 C25 -6.5(6) . . . . ?
C22 Ti2 C26 C25 116.8(6) . . . . ?
C23 Ti2 C26 C25 78.4(5) . . . . ?
C24 Ti2 C26 C25 37.6(4) . . . . ?
Ti2 Ti2 C26 C25 -156.1(4) 3_666 . . . ?
C28 Co1 C27 C31 118.6(7) . . . . ?
C32 Co1 C27 C31 -163.1(5) . . . . ?
C29 Co1 C27 C31 80.3(6) . . . . ?
C33 Co1 C27 C31 163.1(9) . . . . ?
C30 Co1 C27 C31 36.9(5) . . . . ?
C36 Co1 C27 C31 -121.3(5) . . . . ?
C35 Co1 C27 C31 -79.0(5) . . . . ?
C34 Co1 C27 C31 -46.5(9) . . . . ?
C32 Co1 C27 C28 78.3(6) . . . . ?
C29 Co1 C27 C28 -38.4(5) . . . . ?
C31 Co1 C27 C28 -118.6(7) . . . . ?
C33 Co1 C27 C28 44.5(12) . . . . ?
C30 Co1 C27 C28 -81.7(6) . . . . ?
C36 Co1 C27 C28 120.0(5) . . . . ?
C35 Co1 C27 C28 162.3(5) . . . . ?
C34 Co1 C27 C28 -165.1(7) . . . . ?
C31 C27 C28 C29 1.5(8) . . . . ?
Co1 C27 C28 C29 60.5(5) . . . . ?
C31 C27 C28 Co1 -58.9(5) . . . . ?
C32 Co1 C28 C27 -122.3(5) . . . . ?
C29 Co1 C28 C27 118.7(7) . . . . ?
C31 Co1 C28 C27 37.2(4) . . . . ?
C33 Co1 C28 C27 -165.5(4) . . . . ?
C30 Co1 C28 C27 80.9(5) . . . . ?
C36 Co1 C28 C27 -79.2(5) . . . . ?
C35 Co1 C28 C27 -43.3(10) . . . . ?
C34 Co1 C28 C27 160.1(8) . . . . ?
C32 Co1 C28 C29 118.9(6) . . . . ?
C31 Co1 C28 C29 -81.5(6) . . . . ?
C33 Co1 C28 C29 75.8(7) . . . . ?
C30 Co1 C28 C29 -37.8(5) . . . . ?
C36 Co1 C28 C29 162.0(5) . . . . ?
C35 Co1 C28 C29 -162.0(8) . . . . ?
C34 Co1 C28 C29 41.4(12) . . . . ?
C27 Co1 C28 C29 -118.7(7) . . . . ?
C27 C28 C29 C30 -1.2(9) . . . . ?
Co1 C28 C29 C30 60.0(5) . . . . ?
C27 C28 C29 Co1 -61.1(5) . . . . ?
C28 Co1 C29 C30 -118.1(7) . . . . ?
C32 Co1 C29 C30 160.5(5) . . . . ?
C31 Co1 C29 C30 -37.4(5) . . . . ?
C33 Co1 C29 C30 117.5(6) . . . . ?
C36 Co1 C29 C30 -165.5(8) . . . . ?
C35 Co1 C29 C30 42.8(11) . . . . ?
C34 Co1 C29 C30 76.3(6) . . . . ?
C27 Co1 C29 C30 -80.1(5) . . . . ?
C32 Co1 C29 C28 -81.3(6) . . . . ?
C31 Co1 C29 C28 80.7(5) . . . . ?
C33 Co1 C29 C28 -124.3(6) . . . . ?
C30 Co1 C29 C28 118.1(7) . . . . ?
C36 Co1 C29 C28 -47.3(11) . . . . ?
C35 Co1 C29 C28 161.0(8) . . . . ?
C34 Co1 C29 C28 -165.6(5) . . . . ?
C27 Co1 C29 C28 38.0(5) . . . . ?
C28 C29 C30 C31 0.3(9) . . . . ?
Co1 C29 C30 C31 59.2(5) . . . . ?
C28 C29 C30 Co1 -58.9(5) . . . . ?
C28 Co1 C30 C29 38.9(5) . . . . ?
C32 Co1 C30 C29 -48.3(11) . . . . ?
C31 Co1 C30 C29 119.6(7) . . . . ?
C33 Co1 C30 C29 -80.8(6) . . . . ?
C36 Co1 C30 C29 165.6(8) . . . . ?
C35 Co1 C30 C29 -163.1(5) . . . . ?
C34 Co1 C30 C29 -122.3(6) . . . . ?
C27 Co1 C30 C29 83.3(6) . . . . ?
C28 Co1 C30 C31 -80.7(5) . . . . ?
C32 Co1 C30 C31 -167.9(8) . . . . ?
C29 Co1 C30 C31 -119.6(7) . . . . ?
C33 Co1 C30 C31 159.6(5) . . . . ?
C36 Co1 C30 C31 46.0(11) . . . . ?
C35 Co1 C30 C31 77.4(6) . . . . ?
C34 Co1 C30 C31 118.1(5) . . . . ?
C27 Co1 C30 C31 -36.3(5) . . . . ?
C28 C27 C31 C30 -1.3(8) . . . . ?
Co1 C27 C31 C30 -59.3(5) . . . . ?
C28 C27 C31 Co1 57.9(5) . . . . ?
C29 C30 C31 C27 0.6(9) . . . . ?
Co1 C30 C31 C27 59.9(5) . . . . ?
C29 C30 C31 Co1 -59.2(5) . . . . ?
C28 Co1 C31 C27 -38.5(5) . . . . ?
C32 Co1 C31 C27 45.7(11) . . . . ?
C29 Co1 C31 C27 -83.4(6) . . . . ?
C33 Co1 C31 C27 -168.0(7) . . . . ?
C30 Co1 C31 C27 -120.7(7) . . . . ?
C36 Co1 C31 C27 77.2(6) . . . . ?
C35 Co1 C31 C27 118.4(5) . . . . ?
C34 Co1 C31 C27 159.4(5) . . . . ?
C28 Co1 C31 C30 82.1(6) . . . . ?
C32 Co1 C31 C30 166.3(9) . . . . ?
C29 Co1 C31 C30 37.3(6) . . . . ?
C33 Co1 C31 C30 -47.3(10) . . . . ?
C36 Co1 C31 C30 -162.1(5) . . . . ?
C35 Co1 C31 C30 -120.9(5) . . . . ?
C34 Co1 C31 C30 -79.9(6) . . . . ?
C27 Co1 C31 C30 120.7(7) . . . . ?
C28 Co1 C32 C36 118.7(5) . . . . ?
C29 Co1 C32 C36 162.5(5) . . . . ?
C31 Co1 C32 C36 41.8(11) . . . . ?
C33 Co1 C32 C36 -118.3(7) . . . . ?
C30 Co1 C32 C36 -162.3(8) . . . . ?
C35 Co1 C32 C36 -37.6(4) . . . . ?
C34 Co1 C32 C36 -80.6(5) . . . . ?
C27 Co1 C32 C36 75.9(6) . . . . ?
C28 Co1 C32 C33 -123.0(6) . . . . ?
C29 Co1 C32 C33 -79.2(6) . . . . ?
C31 Co1 C32 C33 160.1(9) . . . . ?
C30 Co1 C32 C33 -44.0(11) . . . . ?
C36 Co1 C32 C33 118.3(7) . . . . ?
C35 Co1 C32 C33 80.7(5) . . . . ?
C34 Co1 C32 C33 37.8(5) . . . . ?
C27 Co1 C32 C33 -165.8(5) . . . . ?
C36 C32 C33 C34 -0.2(8) . . . . ?
Co1 C32 C33 C34 -60.6(5) . . . . ?
C36 C32 C33 Co1 60.4(5) . . . . ?
C28 Co1 C33 C34 -164.0(5) . . . . ?
C32 Co1 C33 C34 118.1(7) . . . . ?
C29 Co1 C33 C34 -121.6(6) . . . . ?
C31 Co1 C33 C34 -45.8(10) . . . . ?
C30 Co1 C33 C34 -79.6(6) . . . . ?
C36 Co1 C33 C34 79.9(5) . . . . ?
C35 Co1 C33 C34 36.3(4) . . . . ?
C27 Co1 C33 C34 161.5(9) . . . . ?
C28 Co1 C33 C32 77.9(6) . . . . ?
C29 Co1 C33 C32 120.3(6) . . . . ?
C31 Co1 C33 C32 -163.9(7) . . . . ?
C30 Co1 C33 C32 162.3(5) . . . . ?
C36 Co1 C33 C32 -38.1(5) . . . . ?
C35 Co1 C33 C32 -81.8(5) . . . . ?
C34 Co1 C33 C32 -118.1(7) . . . . ?
C27 Co1 C33 C32 43.4(12) . . . . ?
C32 C33 C34 C35 0.8(8) . . . . ?
Co1 C33 C34 C35 -58.8(5) . . . . ?
C32 C33 C34 Co1 59.6(5) . . . . ?
C28 Co1 C34 C35 166.4(9) . . . . ?
C32 Co1 C34 C35 82.0(5) . . . . ?
C29 Co1 C34 C35 -161.9(5) . . . . ?
C31 Co1 C34 C35 -78.9(5) . . . . ?
C33 Co1 C34 C35 120.9(7) . . . . ?
C30 Co1 C34 C35 -120.8(5) . . . . ?
C36 Co1 C34 C35 37.7(4) . . . . ?
C27 Co1 C34 C35 -46.2(9) . . . . ?
C28 Co1 C34 C33 45.5(11) . . . . ?
C32 Co1 C34 C33 -38.9(5) . . . . ?
C29 Co1 C34 C33 77.2(6) . . . . ?
C31 Co1 C34 C33 160.2(5) . . . . ?
C30 Co1 C34 C33 118.3(5) . . . . ?
C36 Co1 C34 C33 -83.2(5) . . . . ?
C35 Co1 C34 C33 -120.9(7) . . . . ?
C27 Co1 C34 C33 -167.1(6) . . . . ?
C33 C34 C35 C36 -1.2(8) . . . . ?
Co1 C34 C35 C36 -59.6(5) . . . . ?
C33 C34 C35 Co1 58.4(5) . . . . ?
C28 Co1 C35 C34 -168.8(7) . . . . ?
C32 Co1 C35 C34 -81.3(5) . . . . ?
C29 Co1 C35 C34 45.8(11) . . . . ?
C31 Co1 C35 C34 118.6(5) . . . . ?
C33 Co1 C35 C34 -36.6(5) . . . . ?
C30 Co1 C35 C34 77.3(6) . . . . ?
C36 Co1 C35 C34 -119.3(7) . . . . ?
C27 Co1 C35 C34 159.5(4) . . . . ?
C28 Co1 C35 C36 -49.5(10) . . . . ?
C32 Co1 C35 C36 38.0(5) . . . . ?
C29 Co1 C35 C36 165.1(8) . . . . ?
C31 Co1 C35 C36 -122.1(5) . . . . ?
C33 Co1 C35 C36 82.7(5) . . . . ?
C30 Co1 C35 C36 -163.5(5) . . . . ?
C34 Co1 C35 C36 119.3(7) . . . . ?
C27 Co1 C35 C36 -81.2(5) . . . . ?
C34 C35 C36 C32 1.0(8) . . . . ?
Co1 C35 C36 C32 -58.8(5) . . . . ?
C34 C35 C36 Co1 59.8(5) . . . . ?
C33 C32 C36 C35 -0.5(8) . . . . ?
Co1 C32 C36 C35 59.4(5) . . . . ?
C33 C32 C36 Co1 -60.0(5) . . . . ?
C28 Co1 C36 C35 159.9(5) . . . . ?
C32 Co1 C36 C35 -119.0(7) . . . . ?
C29 Co1 C36 C35 -164.7(8) . . . . ?
C31 Co1 C36 C35 76.4(5) . . . . ?
C33 Co1 C36 C35 -80.4(5) . . . . ?
C30 Co1 C36 C35 42.4(11) . . . . ?
C34 Co1 C36 C35 -37.1(5) . . . . ?
C27 Co1 C36 C35 117.2(5) . . . . ?
C28 Co1 C36 C32 -81.2(6) . . . . ?
C29 Co1 C36 C32 -45.7(11) . . . . ?
C31 Co1 C36 C32 -164.6(5) . . . . ?
C33 Co1 C36 C32 38.6(5) . . . . ?
C30 Co1 C36 C32 161.4(8) . . . . ?
C35 Co1 C36 C32 119.0(7) . . . . ?
C34 Co1 C36 C32 81.9(5) . . . . ?
C27 Co1 C36 C32 -123.8(5) . . . . ?
