#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/22/4312233.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_4312233
loop_
_publ_author_name
'Michael J. McNevin'
'John R. Hagadorn'
_publ_contact_author_address     '215 UCB, Boulder, CO, 80309-0215, USA'
_publ_contact_author_name        'John R. Hagadorn'
_publ_section_title
;
 Dititanium Complexes of Preorganized Binucleating Bis(amidinates)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8547
_journal_page_last               8554
_journal_paper_doi               10.1021/ic0488841
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C40 H56 N4 O Ti2'
_chemical_formula_weight         704.63
_chemical_name_common            iPrLDBFTi2Cp2Me4
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.6997(10)
_cell_length_b                   12.8143(5)
_cell_length_c                   12.1194(5)
_cell_measurement_reflns_used    5030
_cell_measurement_temperature    143(2)
_cell_measurement_theta_max      26.4515
_cell_measurement_theta_min      2.2905
_cell_volume                     3835.9(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      143(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1428
_diffrn_reflns_av_sigmaI/netI    0.0823
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29725
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
absorption correction applied using SADABS (Blessing, R. H. Acta Crystallogr., 
Sect. A 1995, 51, 33-38)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.733
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         4595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0522
_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)+(0.0743P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                2783
_reflns_number_total             4595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0488841si20040813_063613_6.cif
_cod_data_source_block           compound_9
_cod_original_formula_sum        'C40 H56 N4 O1 Ti2'
_cod_database_code               4312233
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z-1/2'
'x, -y-1/2, 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 0.02919(3) 0.2500 0.10016(5) 0.02213(17) Uani 1 2 d S . .
Ti2 Ti 0.30716(3) 0.2500 0.10103(6) 0.0349(2) Uani 1 2 d S . .
O1 O 0.17983(9) 0.2500 0.38979(18) 0.0235(5) Uani 1 2 d S . .
N1 N 0.05939(9) 0.16365(17) 0.23908(16) 0.0284(5) Uani 1 1 d . . .
N2 N 0.30052(9) 0.16386(18) 0.25121(17) 0.0307(5) Uani 1 1 d . . .
C1 C 0.06744(13) 0.2500 0.2968(3) 0.0248(8) Uani 1 2 d S . .
C2 C 0.08192(13) 0.2500 0.4171(3) 0.0205(7) Uani 1 2 d S . .
C3 C 0.04134(14) 0.2500 0.4990(3) 0.0273(8) Uani 1 2 d S . .
H3 H 0.0044 0.2500 0.4772 0.033 Uiso 1 2 calc SR . .
C4 C 0.05405(15) 0.2500 0.6118(3) 0.0287(8) Uani 1 2 d S . .
H4 H 0.0256 0.2500 0.6646 0.034 Uiso 1 2 calc SR . .
C5 C 0.10741(14) 0.2500 0.6480(3) 0.0259(8) Uani 1 2 d S . .
H5 H 0.1158 0.2500 0.7245 0.031 Uiso 1 2 calc SR . .
C6 C 0.14819(14) 0.2500 0.5690(3) 0.0225(8) Uani 1 2 d S . .
C7 C 0.13431(14) 0.2500 0.4572(3) 0.0241(8) Uani 1 2 d S . .
C8 C 0.20721(15) 0.2500 0.5725(3) 0.0262(8) Uani 1 2 d S . .
C9 C 0.22361(14) 0.2500 0.4620(3) 0.0240(8) Uani 1 2 d S . .
C10 C 0.24644(14) 0.2500 0.6548(3) 0.0294(9) Uani 1 2 d S . .
H10 H 0.2366 0.2500 0.7306 0.035 Uiso 1 2 calc SR . .
C11 C 0.30018(16) 0.2500 0.6231(3) 0.0348(10) Uani 1 2 d S . .
H11 H 0.3274 0.2500 0.6785 0.042 Uiso 1 2 calc SR . .
C12 C 0.31581(15) 0.2500 0.5129(3) 0.0310(9) Uani 1 2 d S . .
H12 H 0.3532 0.2500 0.4945 0.037 Uiso 1 2 calc SR . .
C13 C 0.27640(15) 0.2500 0.4274(3) 0.0264(8) Uani 1 2 d S . .
C14 C 0.29300(14) 0.2500 0.3087(3) 0.0274(8) Uani 1 2 d S . .
C15 C 0.08996(12) -0.0143(2) 0.2005(2) 0.0400(7) Uani 1 1 d . . .
H15A H 0.0640 -0.0215 0.1399 0.060 Uiso 1 1 calc R . .
H15B H 0.0964 -0.0828 0.2341 0.060 Uiso 1 1 calc R . .
H15C H 0.1241 0.0136 0.1719 0.060 Uiso 1 1 calc R . .
C16 C 0.06727(11) 0.0596(2) 0.2869(2) 0.0320(6) Uani 1 1 d . . .
H16 H 0.0948 0.0661 0.3470 0.045 Uiso 1 1 calc R . .
C17 C 0.01585(12) 0.0158(2) 0.3378(2) 0.0428(8) Uani 1 1 d . . .
H17A H 0.0013 0.0658 0.3913 0.064 Uiso 1 1 calc R . .
H17B H 0.0241 -0.0501 0.3753 0.064 Uiso 1 1 calc R . .
H17C H -0.0110 0.0033 0.2797 0.064 Uiso 1 1 calc R . .
C18 C 0.23455(12) 0.0200(3) 0.2772(3) 0.0496(9) Uani 1 1 d . . .
H18A H 0.2081 0.0713 0.3035 0.074 Uiso 1 1 calc R . .
H18B H 0.2291 -0.0462 0.3161 0.074 Uiso 1 1 calc R . .
H18C H 0.2298 0.0093 0.1978 0.074 Uiso 1 1 calc R . .
C19 C 0.29191(12) 0.0601(2) 0.2996(2) 0.0378(7) Uani 1 1 d . . .
H19 H 0.2966 0.0662 0.3814 0.053 Uiso 1 1 calc R . .
C20 C 0.33390(12) -0.0163(2) 0.2568(3) 0.0454(8) Uani 1 1 d . . .
H20A H 0.3290 -0.0258 0.1772 0.068 Uiso 1 1 calc R . .
H20B H 0.3296 -0.0835 0.2944 0.068 Uiso 1 1 calc R . .
H20C H 0.3702 0.0112 0.2712 0.068 Uiso 1 1 calc R . .
C21 C -0.03422(11) 0.1375(2) 0.0906(2) 0.0335(6) Uani 1 1 d . . .
H21A H -0.0563 0.1410 0.1576 0.050 Uiso 1 1 calc R . .
H21B H -0.0186 0.0675 0.0836 0.050 Uiso 1 1 calc R . .
H21C H -0.0569 0.1522 0.0261 0.050 Uiso 1 1 calc R . .
C22 C 0.25381(13) 0.1380(3) 0.0304(3) 0.0655(11) Uani 1 1 d . . .
H22A H 0.2192 0.1393 0.0698 0.098 Uiso 1 1 calc R . .
H22B H 0.2699 0.0683 0.0364 0.098 Uiso 1 1 calc R . .
H22C H 0.2478 0.1548 -0.0476 0.098 Uiso 1 1 calc R . .
C23 C 0.08552(18) 0.1644(3) -0.0282(3) 0.0724(14) Uani 1 1 d . . .
H23 H 0.0958 0.0941 -0.0146 0.087 Uiso 1 1 calc R . .
C24 C 0.1125(2) 0.2500 0.0063(4) 0.090(3) Uani 1 2 d S . .
H24 H 0.1450 0.2500 0.0481 0.108 Uiso 1 2 calc SR . .
C25 C 0.04121(15) 0.3041(3) -0.0858(2) 0.0613(12) Uani 1 1 d . . .
H25 H 0.0151 0.3481 -0.1197 0.074 Uiso 1 1 calc R . .
C26 C 0.38772(18) 0.1660(5) 0.0466(5) 0.111(2) Uani 1 1 d . . .
H26 H 0.3936 0.0956 0.0681 0.134 Uiso 1 1 calc R . .
C27 C 0.4022(2) 0.2500 0.1030(5) 0.092(3) Uani 1 2 d S . .
H27 H 0.4200 0.2500 0.1725 0.111 Uiso 1 2 calc SR . .
C28 C 0.36353(16) 0.3021(4) -0.0458(4) 0.102(2) Uani 1 1 d . . .
H28 H 0.3489 0.3457 -0.1017 0.123 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C21 Ti1 C21 85.11(16) . 8_565 ?
C21 Ti1 N1 130.25(9) . 8_565 ?
C21 Ti1 N1 87.10(9) 8_565 8_565 ?
C21 Ti1 N1 87.10(9) . . ?
C21 Ti1 N1 130.25(9) 8_565 . ?
N1 Ti1 N1 62.00(12) 8_565 . ?
C21 Ti1 C24 128.06(10) . . ?
C21 Ti1 C24 128.06(10) 8_565 . ?
N1 Ti1 C24 94.32(13) 8_565 . ?
N1 Ti1 C24 94.32(13) . . ?
C21 Ti1 C23 135.41(12) . 8_565 ?
C21 Ti1 C23 94.74(14) 8_565 8_565 ?
N1 Ti1 C23 94.16(11) 8_565 8_565 ?
N1 Ti1 C23 123.50(14) . 8_565 ?
C24 Ti1 C23 33.32(13) . 8_565 ?
C21 Ti1 C23 94.74(14) . . ?
C21 Ti1 C23 135.41(12) 8_565 . ?
N1 Ti1 C23 123.50(14) 8_565 . ?
N1 Ti1 C23 94.16(11) . . ?
C24 Ti1 C23 33.32(13) . . ?
C23 Ti1 C23 55.5(2) 8_565 . ?
C21 Ti1 C25 80.95(11) . 8_565 ?
C21 Ti1 C25 103.73(13) 8_565 8_565 ?
N1 Ti1 C25 148.23(10) 8_565 8_565 ?
N1 Ti1 C25 123.34(12) . 8_565 ?
C24 Ti1 C25 55.38(15) . 8_565 ?
C23 Ti1 C25 55.70(12) 8_565 8_565 ?
C23 Ti1 C25 33.37(13) . 8_565 ?
C21 Ti1 C25 103.73(13) . . ?
C21 Ti1 C25 80.95(11) 8_565 . ?
N1 Ti1 C25 123.34(12) 8_565 . ?
N1 Ti1 C25 148.23(10) . . ?
C24 Ti1 C25 55.38(15) . . ?
C23 Ti1 C25 33.37(13) 8_565 . ?
C23 Ti1 C25 55.70(12) . . ?
C25 Ti1 C25 33.93(19) 8_565 . ?
C21 Ti1 C1 108.75(9) . . ?
C21 Ti1 C1 108.75(9) 8_565 . ?
N1 Ti1 C1 31.08(6) 8_565 . ?
N1 Ti1 C1 31.08(6) . . ?
C24 Ti1 C1 97.31(16) . . ?
C23 Ti1 C1 113.33(13) 8_565 . ?
C23 Ti1 C1 113.33(13) . . ?
C25 Ti1 C1 146.67(12) 8_565 . ?
C25 Ti1 C1 146.67(12) . . ?
C21 Ti1 Ti2 137.28(8) . . ?
C21 Ti1 Ti2 137.28(8) 8_565 . ?
N1 Ti1 Ti2 69.61(6) 8_565 . ?
N1 Ti1 Ti2 69.61(6) . . ?
C24 Ti1 Ti2 29.02(14) . . ?
C23 Ti1 Ti2 53.91(13) 8_565 . ?
C23 Ti1 Ti2 53.91(13) . . ?
C25 Ti1 Ti2 82.91(9) 8_565 . ?
C25 Ti1 Ti2 82.91(9) . . ?
C1 Ti1 Ti2 68.29(8) . . ?
C22 Ti2 C22 84.8(2) . 8_565 ?
C22 Ti2 N2 130.09(12) . 8_565 ?
C22 Ti2 N2 86.94(12) 8_565 8_565 ?
C22 Ti2 N2 86.94(12) . . ?
C22 Ti2 N2 130.09(12) 8_565 . ?
N2 Ti2 N2 62.26(12) 8_565 . ?
C22 Ti2 C27 128.55(12) . . ?
C22 Ti2 C27 128.55(12) 8_565 . ?
N2 Ti2 C27 93.91(14) 8_565 . ?
N2 Ti2 C27 93.91(14) . . ?
C22 Ti2 C28 82.59(14) . 8_565 ?
C22 Ti2 C28 104.67(17) 8_565 8_565 ?
N2 Ti2 C28 146.70(12) 8_565 8_565 ?
N2 Ti2 C28 122.88(16) . 8_565 ?
C27 Ti2 C28 54.31(16) . 8_565 ?
C22 Ti2 C28 104.67(17) . . ?
C22 Ti2 C28 82.59(14) 8_565 . ?
N2 Ti2 C28 122.88(16) 8_565 . ?
N2 Ti2 C28 146.70(12) . . ?
C27 Ti2 C28 54.31(16) . . ?
C28 Ti2 C28 32.9(3) 8_565 . ?
C22 Ti2 C26 135.91(17) . 8_565 ?
C22 Ti2 C26 95.85(19) 8_565 8_565 ?
N2 Ti2 C26 93.87(15) 8_565 8_565 ?
N2 Ti2 C26 122.67(18) . 8_565 ?
C27 Ti2 C26 32.71(16) . 8_565 ?
C28 Ti2 C26 54.48(16) 8_565 8_565 ?
C28 Ti2 C26 32.87(16) . 8_565 ?
C22 Ti2 C26 95.85(19) . . ?
C22 Ti2 C26 135.91(17) 8_565 . ?
N2 Ti2 C26 122.67(18) 8_565 . ?
N2 Ti2 C26 93.87(15) . . ?
C27 Ti2 C26 32.71(16) . . ?
C28 Ti2 C26 32.87(16) 8_565 . ?
C28 Ti2 C26 54.48(16) . . ?
C26 Ti2 C26 54.4(3) 8_565 . ?
C22 Ti2 C14 108.25(11) . . ?
C22 Ti2 C14 108.25(11) 8_565 . ?
N2 Ti2 C14 31.24(6) 8_565 . ?
N2 Ti2 C14 31.24(6) . . ?
C27 Ti2 C14 97.33(16) . . ?
C28 Ti2 C14 146.04(15) 8_565 . ?
C28 Ti2 C14 146.04(15) . . ?
C26 Ti2 C14 113.18(16) 8_565 . ?
C26 Ti2 C14 113.18(16) . . ?
C22 Ti2 Ti1 51.70(10) . . ?
C22 Ti2 Ti1 51.70(10) 8_565 . ?
N2 Ti2 Ti1 85.66(6) 8_565 . ?
N2 Ti2 Ti1 85.66(6) . . ?
C27 Ti2 Ti1 179.51(14) . . ?
C28 Ti2 Ti1 126.15(11) 8_565 . ?
C28 Ti2 Ti1 126.15(11) . . ?
C26 Ti2 Ti1 147.55(16) 8_565 . ?
C26 Ti2 Ti1 147.55(16) . . ?
C14 Ti2 Ti1 82.17(8) . . ?
C7 O1 C9 105.0(3) . . ?
C1 N1 C16 122.1(2) . . ?
C1 N1 Ti1 92.06(17) . . ?
C16 N1 Ti1 145.48(17) . . ?
C14 N2 C19 121.7(2) . . ?
C14 N2 Ti2 91.64(18) . . ?
C19 N2 Ti2 145.07(18) . . ?
N1 C1 N1 113.3(3) . 8_565 ?
N1 C1 C2 123.30(15) . . ?
N1 C1 C2 123.30(15) 8_565 . ?
N1 C1 Ti1 56.86(15) . . ?
N1 C1 Ti1 56.86(15) 8_565 . ?
C2 C1 Ti1 172.2(2) . . ?
C7 C2 C3 114.7(3) . . ?
C7 C2 C1 124.4(3) . . ?
C3 C2 C1 120.9(3) . . ?
C4 C3 C2 121.8(3) . . ?
C5 C4 C3 121.3(3) . . ?
C4 C5 C6 118.1(3) . . ?
C5 C6 C7 119.3(3) . . ?
C5 C6 C8 134.8(3) . . ?
C7 C6 C8 105.8(3) . . ?
C2 C7 O1 123.4(3) . . ?
C2 C7 C6 124.8(3) . . ?
O1 C7 C6 111.8(3) . . ?
C10 C8 C9 119.0(3) . . ?
C10 C8 C6 135.8(3) . . ?
C9 C8 C6 105.2(3) . . ?
C13 C9 O1 123.2(3) . . ?
C13 C9 C8 124.6(3) . . ?
O1 C9 C8 112.2(3) . . ?
C11 C10 C8 118.0(3) . . ?
C10 C11 C12 122.3(4) . . ?
C11 C12 C13 120.6(3) . . ?
C9 C13 C12 115.4(3) . . ?
C9 C13 C14 123.7(3) . . ?
C12 C13 C14 120.9(3) . . ?
N2 C14 N2 113.7(3) . 8_565 ?
N2 C14 C13 123.16(16) . . ?
N2 C14 C13 123.16(16) 8_565 . ?
N2 C14 Ti2 57.12(17) . . ?
N2 C14 Ti2 57.12(17) 8_565 . ?
C13 C14 Ti2 172.0(3) . . ?
N1 C16 C15 110.1(2) . . ?
N1 C16 C17 112.7(2) . . ?
C15 C16 C17 110.9(2) . . ?
N2 C19 C20 110.4(2) . . ?
N2 C19 C18 111.5(2) . . ?
C20 C19 C18 110.8(2) . . ?
C24 C23 C25 108.3(4) . 8_565 ?
C24 C23 Ti1 73.0(3) . . ?
C25 C23 Ti1 74.07(19) 8_565 . ?
C23 C24 C23 108.8(5) . 8_565 ?
C23 C24 Ti1 73.7(3) . . ?
C23 C24 Ti1 73.7(3) 8_565 . ?
C23 C25 C25 107.3(3) 8_565 8_565 ?
C23 C25 Ti1 72.56(19) 8_565 . ?
C25 C25 Ti1 73.03(9) 8_565 . ?
C27 C26 C28 107.7(6) . 8_565 ?
C27 C26 Ti2 73.2(3) . . ?
C28 C26 Ti2 73.5(3) 8_565 . ?
C26 C27 C26 108.8(7) . 8_565 ?
C26 C27 Ti2 74.1(3) . . ?
C26 C27 Ti2 74.1(3) 8_565 . ?
C26 C28 C28 107.9(4) 8_565 8_565 ?
C26 C28 Ti2 73.6(2) 8_565 . ?
C28 C28 Ti2 73.54(13) 8_565 . ?
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 C21 2.132(3) . ?
Ti1 C21 2.132(3) 8_565 ?
Ti1 N1 2.148(2) 8_565 ?
Ti1 N1 2.148(2) . ?
Ti1 C24 2.350(5) . ?
Ti1 C23 2.358(3) 8_565 ?
Ti1 C23 2.358(3) . ?
Ti1 C25 2.377(3) 8_565 ?
Ti1 C25 2.377(3) . ?
Ti1 C1 2.564(3) . ?
Ti1 Ti2 6.8658(9) . ?
Ti2 C22 2.129(3) . ?
Ti2 C22 2.129(3) 8_565 ?
Ti2 N2 2.135(2) 8_565 ?
Ti2 N2 2.135(2) . ?
Ti2 C27 2.347(5) . ?
Ti2 C28 2.356(3) 8_565 ?
Ti2 C28 2.356(3) . ?
Ti2 C26 2.357(4) 8_565 ?
Ti2 C26 2.357(4) . ?
Ti2 C14 2.541(4) . ?
O1 C7 1.390(4) . ?
O1 C9 1.391(4) . ?
N1 C1 1.324(3) . ?
N1 C16 1.466(3) . ?
N2 C14 1.319(3) . ?
N2 C19 1.468(4) . ?
C1 N1 1.324(3) 8_565 ?
C1 C2 1.501(4) . ?
C2 C7 1.382(5) . ?
C2 C3 1.411(5) . ?
C3 C4 1.403(5) . ?
C4 C5 1.389(5) . ?
C5 C6 1.389(5) . ?
C6 C7 1.398(5) . ?
C6 C8 1.458(5) . ?
C8 C10 1.391(5) . ?
C8 C9 1.399(5) . ?
C9 C13 1.370(5) . ?
C10 C11 1.382(5) . ?
C11 C12 1.390(5) . ?
C12 C13 1.421(5) . ?
C13 C14 1.496(5) . ?
C14 N2 1.319(3) 8_565 ?
C15 C16 1.519(4) . ?
C16 C17 1.520(4) . ?
C18 C19 1.531(4) . ?
C19 C20 1.518(4) . ?
C23 C24 1.350(5) . ?
C23 C25 1.359(5) 8_565 ?
C24 C23 1.350(5) 8_565 ?
C25 C23 1.359(5) 8_565 ?
C25 C25 1.387(8) 8_565 ?
C26 C27 1.324(7) . ?
C26 C28 1.333(6) 8_565 ?
C27 C26 1.324(7) 8_565 ?
C28 C26 1.333(6) 8_565 ?
C28 C28 1.335(11) 8_565 ?
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
C21 Ti1 Ti2 C22 26.24(17) . . . . ?
C21 Ti1 Ti2 C22 -144.72(16) 8_565 . . . ?
N1 Ti1 Ti2 C22 154.09(14) 8_565 . . . ?
N1 Ti1 Ti2 C22 87.43(14) . . . . ?
C24 Ti1 Ti2 C22 -59.24(13) . . . . ?
C23 Ti1 Ti2 C22 -94.40(17) 8_565 . . . ?
C23 Ti1 Ti2 C22 -24.08(17) . . . . ?
C25 Ti1 Ti2 C22 -42.14(16) 8_565 . . . ?
C25 Ti1 Ti2 C22 -76.34(16) . . . . ?
C1 Ti1 Ti2 C22 120.76(13) . . . . ?
C21 Ti1 Ti2 C22 144.72(16) . . . 8_565 ?
C21 Ti1 Ti2 C22 -26.24(17) 8_565 . . 8_565 ?
N1 Ti1 Ti2 C22 -87.43(14) 8_565 . . 8_565 ?
N1 Ti1 Ti2 C22 -154.09(14) . . . 8_565 ?
C24 Ti1 Ti2 C22 59.24(13) . . . 8_565 ?
C23 Ti1 Ti2 C22 24.08(17) 8_565 . . 8_565 ?
C23 Ti1 Ti2 C22 94.40(17) . . . 8_565 ?
C25 Ti1 Ti2 C22 76.34(16) 8_565 . . 8_565 ?
C25 Ti1 Ti2 C22 42.14(16) . . . 8_565 ?
C1 Ti1 Ti2 C22 -120.76(13) . . . 8_565 ?
C21 Ti1 Ti2 N2 -125.75(12) . . . 8_565 ?
C21 Ti1 Ti2 N2 63.28(12) 8_565 . . 8_565 ?
N1 Ti1 Ti2 N2 2.10(8) 8_565 . . 8_565 ?
N1 Ti1 Ti2 N2 -64.56(9) . . . 8_565 ?
C24 Ti1 Ti2 N2 148.77(6) . . . 8_565 ?
C23 Ti1 Ti2 N2 113.61(13) 8_565 . . 8_565 ?
C23 Ti1 Ti2 N2 -176.07(13) . . . 8_565 ?
C25 Ti1 Ti2 N2 165.87(11) 8_565 . . 8_565 ?
C25 Ti1 Ti2 N2 131.67(11) . . . 8_565 ?
C1 Ti1 Ti2 N2 -31.23(6) . . . 8_565 ?
C21 Ti1 Ti2 N2 -63.28(12) . . . . ?
C21 Ti1 Ti2 N2 125.75(12) 8_565 . . . ?
N1 Ti1 Ti2 N2 64.56(9) 8_565 . . . ?
N1 Ti1 Ti2 N2 -2.10(8) . . . . ?
C24 Ti1 Ti2 N2 -148.77(6) . . . . ?
C23 Ti1 Ti2 N2 176.07(13) 8_565 . . . ?
C23 Ti1 Ti2 N2 -113.61(13) . . . . ?
C25 Ti1 Ti2 N2 -131.67(11) 8_565 . . . ?
C25 Ti1 Ti2 N2 -165.87(11) . . . . ?
C1 Ti1 Ti2 N2 31.23(6) . . . . ?
C21 Ti1 Ti2 C27 -94.52(10) . . . . ?
C21 Ti1 Ti2 C27 94.52(10) 8_565 . . . ?
N1 Ti1 Ti2 C27 33.33(6) 8_565 . . . ?
N1 Ti1 Ti2 C27 -33.33(6) . . . . ?
C24 Ti1 Ti2 C27 180.000(6) . . . . ?
C23 Ti1 Ti2 C27 144.84(11) 8_565 . . . ?
C23 Ti1 Ti2 C27 -144.84(11) . . . . ?
C25 Ti1 Ti2 C27 -162.90(10) 8_565 . . . ?
C25 Ti1 Ti2 C27 162.90(10) . . . . ?
C1 Ti1 Ti2 C27 0.000(6) . . . . ?
C21 Ti1 Ti2 C28 64.9(2) . . . 8_565 ?
C21 Ti1 Ti2 C28 -106.0(2) 8_565 . . 8_565 ?
N1 Ti1 Ti2 C28 -167.21(18) 8_565 . . 8_565 ?
N1 Ti1 Ti2 C28 126.12(18) . . . 8_565 ?
C24 Ti1 Ti2 C28 -20.54(17) . . . 8_565 ?
C23 Ti1 Ti2 C28 -55.7(2) 8_565 . . 8_565 ?
C23 Ti1 Ti2 C28 14.6(2) . . . 8_565 ?
C25 Ti1 Ti2 C28 -3.44(19) 8_565 . . 8_565 ?
C25 Ti1 Ti2 C28 -37.6(2) . . . 8_565 ?
C1 Ti1 Ti2 C28 159.46(17) . . . 8_565 ?
C21 Ti1 Ti2 C28 106.0(2) . . . . ?
C21 Ti1 Ti2 C28 -64.9(2) 8_565 . . . ?
N1 Ti1 Ti2 C28 -126.12(18) 8_565 . . . ?
N1 Ti1 Ti2 C28 167.21(18) . . . . ?
C24 Ti1 Ti2 C28 20.54(17) . . . . ?
C23 Ti1 Ti2 C28 -14.6(2) 8_565 . . . ?
C23 Ti1 Ti2 C28 55.7(2) . . . . ?
C25 Ti1 Ti2 C28 37.6(2) 8_565 . . . ?
C25 Ti1 Ti2 C28 3.44(19) . . . . ?
C1 Ti1 Ti2 C28 -159.46(17) . . . . ?
C21 Ti1 Ti2 C26 143.9(3) . . . 8_565 ?
C21 Ti1 Ti2 C26 -27.1(3) 8_565 . . 8_565 ?
N1 Ti1 Ti2 C26 -88.3(3) 8_565 . . 8_565 ?
N1 Ti1 Ti2 C26 -155.0(3) . . . 8_565 ?
C24 Ti1 Ti2 C26 58.4(3) . . . 8_565 ?
C23 Ti1 Ti2 C26 23.2(3) 8_565 . . 8_565 ?
C23 Ti1 Ti2 C26 93.5(3) . . . 8_565 ?
C25 Ti1 Ti2 C26 75.5(3) 8_565 . . 8_565 ?
C25 Ti1 Ti2 C26 41.3(3) . . . 8_565 ?
C1 Ti1 Ti2 C26 -121.6(3) . . . 8_565 ?
C21 Ti1 Ti2 C26 27.1(3) . . . . ?
C21 Ti1 Ti2 C26 -143.9(3) 8_565 . . . ?
N1 Ti1 Ti2 C26 155.0(3) 8_565 . . . ?
N1 Ti1 Ti2 C26 88.3(3) . . . . ?
C24 Ti1 Ti2 C26 -58.4(3) . . . . ?
C23 Ti1 Ti2 C26 -93.5(3) 8_565 . . . ?
C23 Ti1 Ti2 C26 -23.2(3) . . . . ?
C25 Ti1 Ti2 C26 -41.3(3) 8_565 . . . ?
C25 Ti1 Ti2 C26 -75.5(3) . . . . ?
C1 Ti1 Ti2 C26 121.6(3) . . . . ?
C21 Ti1 Ti2 C14 -94.52(10) . . . . ?
C21 Ti1 Ti2 C14 94.52(10) 8_565 . . . ?
N1 Ti1 Ti2 C14 33.33(6) 8_565 . . . ?
N1 Ti1 Ti2 C14 -33.33(6) . . . . ?
C24 Ti1 Ti2 C14 180.0 . . . . ?
C23 Ti1 Ti2 C14 144.84(11) 8_565 . . . ?
C23 Ti1 Ti2 C14 -144.84(11) . . . . ?
C25 Ti1 Ti2 C14 -162.90(10) 8_565 . . . ?
C25 Ti1 Ti2 C14 162.90(10) . . . . ?
C1 Ti1 Ti2 C14 0.0 . . . . ?
C21 Ti1 N1 C1 -135.03(19) . . . . ?
C21 Ti1 N1 C1 -53.9(2) 8_565 . . . ?
N1 Ti1 N1 C1 4.4(2) 8_565 . . . ?
C24 Ti1 N1 C1 97.00(19) . . . . ?
C23 Ti1 N1 C1 79.7(2) 8_565 . . . ?
C23 Ti1 N1 C1 130.4(2) . . . . ?
C25 Ti1 N1 C1 147.79(19) 8_565 . . . ?
C25 Ti1 N1 C1 113.3(3) . . . . ?
Ti2 Ti1 N1 C1 81.49(17) . . . . ?
C21 Ti1 N1 C16 36.7(3) . . . . ?
C21 Ti1 N1 C16 117.8(3) 8_565 . . . ?
N1 Ti1 N1 C16 176.1(3) 8_565 . . . ?
C24 Ti1 N1 C16 -91.3(3) . . . . ?
C23 Ti1 N1 C16 -108.6(3) 8_565 . . . ?
C23 Ti1 N1 C16 -57.9(3) . . . . ?
C25 Ti1 N1 C16 -40.5(3) 8_565 . . . ?
C25 Ti1 N1 C16 -75.0(4) . . . . ?
C1 Ti1 N1 C16 171.7(4) . . . . ?
Ti2 Ti1 N1 C16 -106.8(3) . . . . ?
C22 Ti2 N2 C14 -133.9(2) . . . . ?
C22 Ti2 N2 C14 -53.3(2) 8_565 . . . ?
N2 Ti2 N2 C14 5.3(2) 8_565 . . . ?
C27 Ti2 N2 C14 97.69(19) . . . . ?
C28 Ti2 N2 C14 147.0(2) 8_565 . . . ?
C28 Ti2 N2 C14 113.8(3) . . . . ?
C26 Ti2 N2 C14 81.0(2) 8_565 . . . ?
C26 Ti2 N2 C14 130.5(2) . . . . ?
Ti1 Ti2 N2 C14 -82.05(18) . . . . ?
C22 Ti2 N2 C19 29.9(3) . . . . ?
C22 Ti2 N2 C19 110.5(3) 8_565 . . . ?
N2 Ti2 N2 C19 169.1(3) 8_565 . . . ?
C27 Ti2 N2 C19 -98.5(3) . . . . ?
C28 Ti2 N2 C19 -49.2(4) 8_565 . . . ?
C28 Ti2 N2 C19 -82.4(4) . . . . ?
C26 Ti2 N2 C19 -115.2(3) 8_565 . . . ?
C26 Ti2 N2 C19 -65.7(3) . . . . ?
C14 Ti2 N2 C19 163.8(4) . . . . ?
Ti1 Ti2 N2 C19 81.7(3) . . . . ?
C16 N1 C1 N1 178.67(19) . . . 8_565 ?
Ti1 N1 C1 N1 -6.9(3) . . . 8_565 ?
C16 N1 C1 C2 -3.8(5) . . . . ?
Ti1 N1 C1 C2 170.6(3) . . . . ?
C16 N1 C1 Ti1 -174.5(3) . . . . ?
C21 Ti1 C1 N1 48.2(2) . . . . ?
C21 Ti1 C1 N1 139.35(18) 8_565 . . . ?
N1 Ti1 C1 N1 -172.5(3) 8_565 . . . ?
C24 Ti1 C1 N1 -86.23(17) . . . . ?
C23 Ti1 C1 N1 -116.7(2) 8_565 . . . ?
C23 Ti1 C1 N1 -55.8(2) . . . . ?
C25 Ti1 C1 N1 -54.2(3) 8_565 . . . ?
C25 Ti1 C1 N1 -118.3(2) . . . . ?
Ti2 Ti1 C1 N1 -86.23(17) . . . . ?
C21 Ti1 C1 N1 -139.35(18) . . . 8_565 ?
C21 Ti1 C1 N1 -48.2(2) 8_565 . . 8_565 ?
N1 Ti1 C1 N1 172.5(3) . . . 8_565 ?
C24 Ti1 C1 N1 86.23(17) . . . 8_565 ?
C23 Ti1 C1 N1 55.8(2) 8_565 . . 8_565 ?
C23 Ti1 C1 N1 116.7(2) . . . 8_565 ?
C25 Ti1 C1 N1 118.3(2) 8_565 . . 8_565 ?
C25 Ti1 C1 N1 54.2(3) . . . 8_565 ?
Ti2 Ti1 C1 N1 86.23(17) . . . 8_565 ?
C21 Ti1 C1 C2 -45.58(8) . . . . ?
C21 Ti1 C1 C2 45.58(8) 8_565 . . . ?
N1 Ti1 C1 C2 93.77(17) 8_565 . . . ?
N1 Ti1 C1 C2 -93.77(17) . . . . ?
C24 Ti1 C1 C2 180.000(2) . . . . ?
C23 Ti1 C1 C2 149.55(12) 8_565 . . . ?
C23 Ti1 C1 C2 -149.55(12) . . . . ?
C25 Ti1 C1 C2 -147.92(16) 8_565 . . . ?
C25 Ti1 C1 C2 147.92(16) . . . . ?
Ti2 Ti1 C1 C2 180.000(2) . . . . ?
N1 C1 C2 C7 91.4(3) . . . . ?
N1 C1 C2 C7 -91.4(3) 8_565 . . . ?
Ti1 C1 C2 C7 180.000(1) . . . . ?
N1 C1 C2 C3 -88.6(3) . . . . ?
N1 C1 C2 C3 88.6(3) 8_565 . . . ?
Ti1 C1 C2 C3 0.000(2) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 180.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C8 180.0 . . . . ?
C3 C2 C7 O1 180.0 . . . . ?
C1 C2 C7 O1 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 180.0 . . . . ?
C9 O1 C7 C2 180.0 . . . . ?
C9 O1 C7 C6 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C8 C6 C7 C2 180.0 . . . . ?
C5 C6 C7 O1 180.0 . . . . ?
C8 C6 C7 O1 0.0 . . . . ?
C5 C6 C8 C10 0.0 . . . . ?
C7 C6 C8 C10 180.0 . . . . ?
C5 C6 C8 C9 180.0 . . . . ?
C7 C6 C8 C9 0.0 . . . . ?
C7 O1 C9 C13 180.0 . . . . ?
C7 O1 C9 C8 0.0 . . . . ?
C10 C8 C9 C13 0.0 . . . . ?
C6 C8 C9 C13 180.0 . . . . ?
C10 C8 C9 O1 180.0 . . . . ?
C6 C8 C9 O1 0.0 . . . . ?
C9 C8 C10 C11 0.0 . . . . ?
C6 C8 C10 C11 180.0 . . . . ?
C8 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
O1 C9 C13 C12 180.0 . . . . ?
C8 C9 C13 C12 0.0 . . . . ?
O1 C9 C13 C14 0.0 . . . . ?
C8 C9 C13 C14 180.0 . . . . ?
C11 C12 C13 C9 0.0 . . . . ?
C11 C12 C13 C14 180.0 . . . . ?
C19 N2 C14 N2 -177.51(19) . . . 8_565 ?
Ti2 N2 C14 N2 -8.3(3) . . . 8_565 ?
C19 N2 C14 C13 1.3(5) . . . . ?
Ti2 N2 C14 C13 170.5(3) . . . . ?
C19 N2 C14 Ti2 -169.2(3) . . . . ?
C9 C13 C14 N2 -89.4(3) . . . . ?
C12 C13 C14 N2 90.6(3) . . . . ?
C9 C13 C14 N2 89.4(3) . . . 8_565 ?
C12 C13 C14 N2 -90.6(3) . . . 8_565 ?
C9 C13 C14 Ti2 0.000(2) . . . . ?
C12 C13 C14 Ti2 180.000(2) . . . . ?
C22 Ti2 C14 N2 49.3(2) . . . . ?
C22 Ti2 C14 N2 139.8(2) 8_565 . . . ?
N2 Ti2 C14 N2 -170.9(3) 8_565 . . . ?
C27 Ti2 C14 N2 -85.45(17) . . . . ?
C28 Ti2 C14 N2 -55.0(3) 8_565 . . . ?
C28 Ti2 C14 N2 -115.9(3) . . . . ?
C26 Ti2 C14 N2 -115.2(2) 8_565 . . . ?
C26 Ti2 C14 N2 -55.6(2) . . . . ?
Ti1 Ti2 C14 N2 94.55(17) . . . . ?
C22 Ti2 C14 N2 -139.8(2) . . . 8_565 ?
C22 Ti2 C14 N2 -49.3(2) 8_565 . . 8_565 ?
N2 Ti2 C14 N2 170.9(3) . . . 8_565 ?
C27 Ti2 C14 N2 85.45(17) . . . 8_565 ?
C28 Ti2 C14 N2 115.9(3) 8_565 . . 8_565 ?
C28 Ti2 C14 N2 55.0(3) . . . 8_565 ?
C26 Ti2 C14 N2 55.6(2) 8_565 . . 8_565 ?
C26 Ti2 C14 N2 115.2(2) . . . 8_565 ?
Ti1 Ti2 C14 N2 -94.55(17) . . . 8_565 ?
C22 Ti2 C14 C13 -45.25(11) . . . . ?
C22 Ti2 C14 C13 45.25(11) 8_565 . . . ?
N2 Ti2 C14 C13 94.55(17) 8_565 . . . ?
N2 Ti2 C14 C13 -94.55(17) . . . . ?
C27 Ti2 C14 C13 180.000(2) . . . . ?
C28 Ti2 C14 C13 -149.5(2) 8_565 . . . ?
C28 Ti2 C14 C13 149.5(2) . . . . ?
C26 Ti2 C14 C13 150.20(16) 8_565 . . . ?
C26 Ti2 C14 C13 -150.20(16) . . . . ?
Ti1 Ti2 C14 C13 0.000(2) . . . . ?
C1 N1 C16 C15 -144.4(3) . . . . ?
Ti1 N1 C16 C15 45.4(4) . . . . ?
C1 N1 C16 C17 91.1(3) . . . . ?
Ti1 N1 C16 C17 -79.1(4) . . . . ?
C14 N2 C19 C20 -142.7(3) . . . . ?
Ti2 N2 C19 C20 56.5(4) . . . . ?
C14 N2 C19 C18 93.7(3) . . . . ?
Ti2 N2 C19 C18 -67.1(4) . . . . ?
C21 Ti1 C23 C24 -179.0(3) . . . . ?
C21 Ti1 C23 C24 93.2(3) 8_565 . . . ?
N1 Ti1 C23 C24 -32.6(3) 8_565 . . . ?
N1 Ti1 C23 C24 -91.5(3) . . . . ?
C23 Ti1 C23 C24 36.9(3) 8_565 . . . ?
C25 Ti1 C23 C24 115.4(4) 8_565 . . . ?
C25 Ti1 C23 C24 77.6(3) . . . . ?
C1 Ti1 C23 C24 -66.2(3) . . . . ?
Ti2 Ti1 C23 C24 -30.6(2) . . . . ?
C21 Ti1 C23 C25 65.6(2) . . . 8_565 ?
C21 Ti1 C23 C25 -22.2(3) 8_565 . . 8_565 ?
N1 Ti1 C23 C25 -148.0(2) 8_565 . . 8_565 ?
N1 Ti1 C23 C25 153.0(2) . . . 8_565 ?
C24 Ti1 C23 C25 -115.4(4) . . . 8_565 ?
C23 Ti1 C23 C25 -78.5(3) 8_565 . . 8_565 ?
C25 Ti1 C23 C25 -37.8(3) . . . 8_565 ?
C1 Ti1 C23 C25 178.4(2) . . . 8_565 ?
Ti2 Ti1 C23 C25 -146.0(3) . . . 8_565 ?
C25 C23 C24 C23 0.3(6) 8_565 . . 8_565 ?
Ti1 C23 C24 C23 -65.9(4) . . . 8_565 ?
C25 C23 C24 Ti1 66.2(3) 8_565 . . . ?
C21 Ti1 C24 C23 1.3(3) . . . . ?
C21 Ti1 C24 C23 -117.1(2) 8_565 . . . ?
N1 Ti1 C24 C23 153.2(3) 8_565 . . . ?
N1 Ti1 C24 C23 91.0(3) . . . . ?
C23 Ti1 C24 C23 -115.8(5) 8_565 . . . ?
C25 Ti1 C24 C23 -37.1(3) 8_565 . . . ?
C25 Ti1 C24 C23 -78.7(3) . . . . ?
C1 Ti1 C24 C23 122.1(3) . . . . ?
Ti2 Ti1 C24 C23 122.1(3) . . . . ?
C21 Ti1 C24 C23 117.1(2) . . . 8_565 ?
C21 Ti1 C24 C23 -1.3(3) 8_565 . . 8_565 ?
N1 Ti1 C24 C23 -91.0(3) 8_565 . . 8_565 ?
N1 Ti1 C24 C23 -153.2(3) . . . 8_565 ?
C23 Ti1 C24 C23 115.8(5) . . . 8_565 ?
C25 Ti1 C24 C23 78.7(3) 8_565 . . 8_565 ?
C25 Ti1 C24 C23 37.1(3) . . . 8_565 ?
C1 Ti1 C24 C23 -122.1(3) . . . 8_565 ?
Ti2 Ti1 C24 C23 -122.1(3) . . . 8_565 ?
C21 Ti1 C25 C23 -164.1(2) . . . 8_565 ?
C21 Ti1 C25 C23 113.2(3) 8_565 . . 8_565 ?
N1 Ti1 C25 C23 32.8(3) 8_565 . . 8_565 ?
N1 Ti1 C25 C23 -56.9(4) . . . 8_565 ?
C24 Ti1 C25 C23 -37.1(2) . . . 8_565 ?
C23 Ti1 C25 C23 -77.8(4) . . . 8_565 ?
C25 Ti1 C25 C23 -114.9(2) 8_565 . . 8_565 ?
C1 Ti1 C25 C23 2.7(3) . . . 8_565 ?
Ti2 Ti1 C25 C23 -27.1(2) . . . 8_565 ?
C21 Ti1 C25 C25 -49.20(8) . . . 8_565 ?
C21 Ti1 C25 C25 -131.87(8) 8_565 . . 8_565 ?
N1 Ti1 C25 C25 147.70(11) 8_565 . . 8_565 ?
N1 Ti1 C25 C25 57.98(19) . . . 8_565 ?
C24 Ti1 C25 C25 77.84(10) . . . 8_565 ?
C23 Ti1 C25 C25 114.9(2) 8_565 . . 8_565 ?
C23 Ti1 C25 C25 37.15(17) . . . 8_565 ?
C1 Ti1 C25 C25 117.64(16) . . . 8_565 ?
Ti2 Ti1 C25 C25 87.83(3) . . . 8_565 ?
C22 Ti2 C26 C27 -178.5(3) . . . . ?
C22 Ti2 C26 C27 92.9(4) 8_565 . . . ?
N2 Ti2 C26 C27 -31.9(4) 8_565 . . . ?
N2 Ti2 C26 C27 -91.2(3) . . . . ?
C28 Ti2 C26 C27 114.9(5) 8_565 . . . ?
C28 Ti2 C26 C27 77.6(4) . . . . ?
C26 Ti2 C26 C27 36.9(4) 8_565 . . . ?
C14 Ti2 C26 C27 -65.8(4) . . . . ?
Ti1 Ti2 C26 C27 -179.2(2) . . . . ?
C22 Ti2 C26 C28 66.6(4) . . . 8_565 ?
C22 Ti2 C26 C28 -22.0(5) 8_565 . . 8_565 ?
N2 Ti2 C26 C28 -146.8(3) 8_565 . . 8_565 ?
N2 Ti2 C26 C28 153.9(3) . . . 8_565 ?
C27 Ti2 C26 C28 -114.9(5) . . . 8_565 ?
C28 Ti2 C26 C28 -37.3(4) . . . 8_565 ?
C26 Ti2 C26 C28 -78.0(4) 8_565 . . 8_565 ?
C14 Ti2 C26 C28 179.3(3) . . . 8_565 ?
Ti1 Ti2 C26 C28 65.9(4) . . . 8_565 ?
C28 C26 C27 C26 -0.5(7) 8_565 . . 8_565 ?
Ti2 C26 C27 C26 -66.5(4) . . . 8_565 ?
C28 C26 C27 Ti2 66.0(3) 8_565 . . . ?
C22 Ti2 C27 C26 1.9(4) . . . . ?
C22 Ti2 C27 C26 -117.3(3) 8_565 . . . ?
N2 Ti2 C27 C26 153.5(3) 8_565 . . . ?
N2 Ti2 C27 C26 91.1(3) . . . . ?
C28 Ti2 C27 C26 -37.3(3) 8_565 . . . ?
C28 Ti2 C27 C26 -78.1(4) . . . . ?
C26 Ti2 C27 C26 -115.4(7) 8_565 . . . ?
C14 Ti2 C27 C26 122.3(3) . . . . ?
Ti1 Ti2 C27 C26 122.3(3) . . . . ?
C22 Ti2 C27 C26 117.3(3) . . . 8_565 ?
C22 Ti2 C27 C26 -1.9(4) 8_565 . . 8_565 ?
N2 Ti2 C27 C26 -91.1(3) 8_565 . . 8_565 ?
N2 Ti2 C27 C26 -153.5(3) . . . 8_565 ?
C28 Ti2 C27 C26 78.1(4) 8_565 . . 8_565 ?
C28 Ti2 C27 C26 37.3(3) . . . 8_565 ?
C26 Ti2 C27 C26 115.4(7) . . . 8_565 ?
C14 Ti2 C27 C26 -122.3(3) . . . 8_565 ?
Ti1 Ti2 C27 C26 -122.3(3) . . . 8_565 ?
C22 Ti2 C28 C26 -164.4(3) . . . 8_565 ?
C22 Ti2 C28 C26 113.0(4) 8_565 . . 8_565 ?
N2 Ti2 C28 C26 31.5(4) 8_565 . . 8_565 ?
N2 Ti2 C28 C26 -57.0(5) . . . 8_565 ?
C27 Ti2 C28 C26 -37.1(3) . . . 8_565 ?
C28 Ti2 C28 C26 -114.9(4) 8_565 . . 8_565 ?
C26 Ti2 C28 C26 -77.6(5) . . . 8_565 ?
C14 Ti2 C28 C26 1.2(5) . . . 8_565 ?
Ti1 Ti2 C28 C26 142.7(3) . . . 8_565 ?
C22 Ti2 C28 C28 -49.49(11) . . . 8_565 ?
C22 Ti2 C28 C28 -132.12(11) 8_565 . . 8_565 ?
N2 Ti2 C28 C28 146.40(12) 8_565 . . 8_565 ?
N2 Ti2 C28 C28 57.9(2) . . . 8_565 ?
C27 Ti2 C28 C28 77.75(13) . . . 8_565 ?
C26 Ti2 C28 C28 114.9(4) 8_565 . . 8_565 ?
C26 Ti2 C28 C28 37.22(19) . . . 8_565 ?
C14 Ti2 C28 C28 116.0(2) . . . 8_565 ?
Ti1 Ti2 C28 C28 -102.47(12) . . . 8_565 ?
