#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:57:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179712 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/14/7001420.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_7001420
loop_
_publ_author_name
'Weitershaus, Katharina'
'Ward, Benjamin D.'
'Kubiak, Raphael'
'Müller, Carsten'
'Wadepohl, Hubert'
'Doye, Sven'
'Gade, Lutz H.'
_publ_section_title
;
 Titanium hydroamination catalysts bearing a 2-aminopyrrolinato
 spectator ligand: monitoring the individual reaction steps
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4586
_journal_page_last               4602
_journal_paper_doi               10.1039/b902038a
_journal_year                    2009
_chemical_formula_sum            'C24 H36 N2 Ti'
_chemical_formula_weight         400.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_block_code                ga_kw3
_audit_creation_method           SHELXL-97
_cell_angle_alpha                91.00(3)
_cell_angle_beta                 100.98(3)
_cell_angle_gamma                106.19(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6070(17)
_cell_length_b                   9.2070(18)
_cell_length_c                   15.015(3)
_cell_measurement_temperature    193(2)
_cell_volume                     1118.6(4)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'HKL-2000 (Otwinowski & Minor, 2000)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens, 1999-2007)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'CCD area detector (NONIUS Kappa CCD)'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6832
_diffrn_reflns_theta_full        30.62
_diffrn_reflns_theta_max         30.62
_diffrn_reflns_theta_min         2.31
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.393
_exptl_absorpt_correction_T_max  0.9095
_exptl_absorpt_correction_T_min  0.8347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2004-2008)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0397
_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)+(0.0442P)²+0.5033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                5821
_reflns_number_total             6832
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902038a.txt
_cod_data_source_block           complex_1
_cod_database_code               7001420
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               356
#END Tags that were not found in dictionaries
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
C1 C 0.60698(17) 0.28888(18) 0.43299(11) 0.0306(3) Uani 1 1 d . . .
H1A H 0.6780 0.2278 0.4181 0.037 Uiso 1 1 calc R . .
H1B H 0.5826 0.2655 0.4939 0.037 Uiso 1 1 calc R . .
C2 C 0.6912(2) 0.4566(2) 0.43110(14) 0.0460(5) Uani 1 1 d . . .
H2A H 0.8091 0.4739 0.4288 0.055 Uiso 1 1 calc R . .
H2B H 0.6844 0.5134 0.4862 0.055 Uiso 1 1 calc R . .
C3 C 0.6009(2) 0.50839(18) 0.34629(12) 0.0374(4) Uani 1 1 d . . .
H3A H 0.5750 0.6037 0.3597 0.045 Uiso 1 1 calc R . .
H3B H 0.6661 0.5231 0.2978 0.045 Uiso 1 1 calc R . .
C4 C 0.44610(16) 0.37732(14) 0.32027(9) 0.0207(2) Uani 1 1 d . . .
C5 C 0.27027(17) 0.46813(14) 0.20395(9) 0.0210(2) Uani 1 1 d . . .
C6 C 0.11792(17) 0.49980(15) 0.18959(9) 0.0233(3) Uani 1 1 d . . .
H6 H 0.0387 0.4533 0.2244 0.028 Uiso 1 1 calc R . .
C7 C 0.08047(18) 0.59816(15) 0.12522(10) 0.0253(3) Uani 1 1 d . . .
C8 C 0.19856(19) 0.66766(16) 0.07563(9) 0.0275(3) Uani 1 1 d . . .
H8 H 0.1745 0.7365 0.0324 0.033 Uiso 1 1 calc R . .
C9 C 0.35064(19) 0.63840(16) 0.08819(9) 0.0265(3) Uani 1 1 d . . .
C10 C 0.38513(17) 0.53678(15) 0.15182(9) 0.0235(3) Uani 1 1 d . . .
H10 H 0.4878 0.5141 0.1597 0.028 Uiso 1 1 calc R . .
C11 C -0.0858(2) 0.62828(18) 0.10885(11) 0.0327(3) Uani 1 1 d . . .
H11A H -0.1480 0.5853 0.0480 0.049 Uiso 1 1 calc R . .
H11B H -0.0702 0.7379 0.1133 0.049 Uiso 1 1 calc R . .
H11C H -0.1472 0.5812 0.1546 0.049 Uiso 1 1 calc R . .
C12 C 0.4753(2) 0.7119(2) 0.03206(11) 0.0381(4) Uani 1 1 d . . .
H12A H 0.5360 0.8147 0.0587 0.057 Uiso 1 1 calc R . .
H12B H 0.4179 0.7168 -0.0303 0.057 Uiso 1 1 calc R . .
H12C H 0.5529 0.6518 0.0313 0.057 Uiso 1 1 calc R . .
C13 C 0.23458(16) -0.06962(14) 0.27186(9) 0.0199(2) Uani 1 1 d . . .
C14 C 0.08640(15) -0.11363(14) 0.30561(8) 0.0188(2) Uani 1 1 d . . .
C15 C -0.02934(15) -0.04886(14) 0.25292(9) 0.0199(2) Uani 1 1 d . . .
C16 C 0.04726(17) 0.03368(15) 0.18644(9) 0.0214(2) Uani 1 1 d . . .
C17 C 0.21056(17) 0.02097(15) 0.19819(9) 0.0216(2) Uani 1 1 d . . .
C18 C 0.38780(18) -0.11536(17) 0.30630(11) 0.0289(3) Uani 1 1 d . . .
H18A H 0.3805 -0.2114 0.2742 0.043 Uiso 1 1 calc R . .
H18B H 0.3989 -0.1280 0.3717 0.043 Uiso 1 1 calc R . .
H18C H 0.4843 -0.0366 0.2956 0.043 Uiso 1 1 calc R . .
C19 C 0.04944(18) -0.22672(16) 0.37487(10) 0.0263(3) Uani 1 1 d . . .
H19A H 0.0134 -0.3295 0.3451 0.039 Uiso 1 1 calc R . .
H19B H -0.0384 -0.2096 0.4030 0.039 Uiso 1 1 calc R . .
H19C H 0.1492 -0.2150 0.4218 0.039 Uiso 1 1 calc R . .
C20 C -0.20688(17) -0.07901(17) 0.26008(11) 0.0290(3) Uani 1 1 d . . .
H20A H -0.2722 -0.1753 0.2260 0.044 Uiso 1 1 calc R . .
H20B H -0.2489 0.0033 0.2348 0.044 Uiso 1 1 calc R . .
H20C H -0.2155 -0.0847 0.3241 0.044 Uiso 1 1 calc R . .
C21 C -0.0343(2) 0.11289(18) 0.11331(10) 0.0318(3) Uani 1 1 d . . .
H21A H 0.0499 0.1948 0.0940 0.048 Uiso 1 1 calc R . .
H21B H -0.1122 0.1554 0.1369 0.048 Uiso 1 1 calc R . .
H21C H -0.0939 0.0402 0.0612 0.048 Uiso 1 1 calc R . .
C22 C 0.3362(2) 0.08893(18) 0.14234(11) 0.0324(3) Uani 1 1 d . . .
H22A H 0.4442 0.1326 0.1826 0.049 Uiso 1 1 calc R . .
H22B H 0.3031 0.1686 0.1079 0.049 Uiso 1 1 calc R . .
H22C H 0.3433 0.0099 0.1000 0.049 Uiso 1 1 calc R . .
C23 C 0.23589(18) 0.09943(16) 0.46877(9) 0.0254(3) Uani 1 1 d . . .
H23A H 0.2783 0.1929 0.5090 0.038 Uiso 1 1 calc R . .
H23B H 0.3167 0.0415 0.4779 0.038 Uiso 1 1 calc R . .
H23C H 0.1317 0.0384 0.4828 0.038 Uiso 1 1 calc R . .
C24 C 0.00306(18) 0.24285(17) 0.35836(10) 0.0277(3) Uani 1 1 d . . .
H24A H 0.0519 0.3432 0.3911 0.042 Uiso 1 1 calc R . .
H24B H -0.0616 0.1743 0.3958 0.042 Uiso 1 1 calc R . .
H24C H -0.0693 0.2514 0.3010 0.042 Uiso 1 1 calc R . .
N1 N 0.45437(14) 0.25675(13) 0.36446(8) 0.0233(2) Uani 1 1 d . . .
N2 N 0.29937(14) 0.36278(12) 0.26682(8) 0.0216(2) Uani 1 1 d . . .
Ti Ti 0.19438(3) 0.15527(2) 0.330417(15) 0.01699(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 105.52(12) . . ?
N1 C1 H1A 110.6 . . ?
C2 C1 H1A 110.6 . . ?
N1 C1 H1B 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.8 . . ?
C1 C2 C3 106.50(13) . . ?
C1 C2 H2A 110.4 . . ?
C3 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
C3 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C4 C3 C2 101.83(12) . . ?
C4 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
N1 C4 N2 113.77(12) . . ?
N1 C4 C3 113.08(12) . . ?
N2 C4 C3 132.95(13) . . ?
C10 C5 C6 118.77(12) . . ?
C10 C5 N2 122.18(12) . . ?
C6 C5 N2 118.98(12) . . ?
C7 C6 C5 121.14(13) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C6 C7 C8 118.92(13) . . ?
C6 C7 C11 120.57(14) . . ?
C8 C7 C11 120.51(13) . . ?
C9 C8 C7 121.30(13) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 119.09(13) . . ?
C8 C9 C12 120.48(13) . . ?
C10 C9 C12 120.41(14) . . ?
C5 C10 C9 120.75(13) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C17 C13 C14 108.15(11) . . ?
C17 C13 C18 125.96(12) . . ?
C14 C13 C18 125.86(12) . . ?
C17 C13 Ti 72.42(8) . . ?
C14 C13 Ti 73.08(8) . . ?
C18 C13 Ti 121.85(10) . . ?
C13 C14 C15 107.92(11) . . ?
C13 C14 C19 125.95(12) . . ?
C15 C14 C19 125.55(12) . . ?
C13 C14 Ti 72.22(8) . . ?
C15 C14 Ti 72.31(8) . . ?
C19 C14 Ti 127.93(9) . . ?
C16 C15 C14 107.88(11) . . ?
C16 C15 C20 126.41(12) . . ?
C14 C15 C20 125.34(12) . . ?
C16 C15 Ti 72.36(8) . . ?
C14 C15 Ti 72.93(8) . . ?
C20 C15 Ti 125.85(10) . . ?
C15 C16 C17 108.13(11) . . ?
C15 C16 C21 125.49(13) . . ?
C17 C16 C21 126.30(13) . . ?
C15 C16 Ti 72.91(8) . . ?
C17 C16 Ti 72.49(8) . . ?
C21 C16 Ti 123.02(9) . . ?
C13 C17 C16 107.92(11) . . ?
C13 C17 C22 125.39(13) . . ?
C16 C17 C22 126.68(13) . . ?
C13 C17 Ti 72.84(7) . . ?
C16 C17 Ti 72.60(8) . . ?
C22 C17 Ti 120.92(10) . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Ti C23 H23A 109.5 . . ?
Ti C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Ti C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Ti C24 H24A 109.5 . . ?
Ti C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Ti C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 N1 C1 110.92(12) . . ?
C4 N1 Ti 93.18(9) . . ?
C1 N1 Ti 147.89(10) . . ?
C4 N2 C5 123.14(12) . . ?
C4 N2 Ti 89.83(8) . . ?
C5 N2 Ti 146.97(9) . . ?
N1 Ti C24 128.60(6) . . ?
N1 Ti C23 81.66(6) . . ?
C24 Ti C23 88.11(6) . . ?
N1 Ti N2 61.72(5) . . ?
C24 Ti N2 90.57(6) . . ?
C23 Ti N2 131.01(6) . . ?
N1 Ti C17 92.81(6) . . ?
C24 Ti C17 130.24(6) . . ?
C23 Ti C17 129.08(5) . . ?
N2 Ti C17 86.59(5) . . ?
N1 Ti C16 124.67(5) . . ?
C24 Ti C16 95.60(6) . . ?
C23 Ti C16 138.12(5) . . ?
N2 Ti C16 90.74(5) . . ?
C17 Ti C16 34.91(5) . . ?
N1 Ti C13 90.39(5) . . ?
C24 Ti C13 140.77(6) . . ?
C23 Ti C13 94.44(6) . . ?
N2 Ti C13 115.71(5) . . ?
C17 Ti C13 34.74(5) . . ?
C16 Ti C13 57.84(5) . . ?
N1 Ti C15 147.58(5) . . ?
C24 Ti C15 83.69(6) . . ?
C23 Ti C15 105.18(6) . . ?
N2 Ti C15 123.33(5) . . ?
C17 Ti C15 57.92(5) . . ?
C16 Ti C15 34.73(5) . . ?
C13 Ti C15 57.84(5) . . ?
N1 Ti C14 119.79(5) . . ?
C24 Ti C14 108.01(6) . . ?
C23 Ti C14 81.42(6) . . ?
N2 Ti C14 143.99(5) . . ?
C17 Ti C14 57.76(5) . . ?
C16 Ti C14 57.72(5) . . ?
C13 Ti C14 34.70(4) . . ?
C15 Ti C14 34.75(5) . . ?
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
C1 N1 1.4592(18) . ?
C1 C2 1.516(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.518(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.508(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N1 1.3150(17) . ?
C4 N2 1.3314(18) . ?
C5 C10 1.3975(19) . ?
C5 C6 1.3995(19) . ?
C5 N2 1.4044(17) . ?
C6 C7 1.3902(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(2) . ?
C7 C11 1.508(2) . ?
C8 C9 1.388(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3981(19) . ?
C9 C12 1.510(2) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C17 1.4154(18) . ?
C13 C14 1.4187(18) . ?
C13 C18 1.4971(19) . ?
C13 Ti 2.3731(14) . ?
C14 C15 1.4218(18) . ?
C14 C19 1.4986(18) . ?
C14 Ti 2.3843(14) . ?
C15 C16 1.4165(19) . ?
C15 C20 1.5003(19) . ?
C15 Ti 2.3762(17) . ?
C16 C17 1.4206(19) . ?
C16 C21 1.5002(19) . ?
C16 Ti 2.3691(16) . ?
C17 C22 1.5001(19) . ?
C17 Ti 2.3677(14) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 Ti 2.1364(14) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 Ti 2.1283(15) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N1 Ti 2.1269(13) . ?
N2 Ti 2.1927(13) . ?
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 C1 C2 C3 -12.2(2) . . . . ?
C1 C2 C3 C4 14.4(2) . . . . ?
C2 C3 C4 N1 -12.54(19) . . . . ?
C2 C3 C4 N2 161.74(17) . . . . ?
C10 C5 C6 C7 -0.3(2) . . . . ?
N2 C5 C6 C7 -177.16(12) . . . . ?
C5 C6 C7 C8 -1.1(2) . . . . ?
C5 C6 C7 C11 178.49(13) . . . . ?
C6 C7 C8 C9 1.2(2) . . . . ?
C11 C7 C8 C9 -178.39(13) . . . . ?
C7 C8 C9 C10 0.1(2) . . . . ?
C7 C8 C9 C12 178.45(14) . . . . ?
C6 C5 C10 C9 1.7(2) . . . . ?
N2 C5 C10 C9 178.40(12) . . . . ?
C8 C9 C10 C5 -1.6(2) . . . . ?
C12 C9 C10 C5 -179.91(13) . . . . ?
C17 C13 C14 C15 -0.45(14) . . . . ?
C18 C13 C14 C15 -178.61(13) . . . . ?
Ti C13 C14 C15 63.96(9) . . . . ?
C17 C13 C14 C19 171.20(12) . . . . ?
C18 C13 C14 C19 -7.0(2) . . . . ?
Ti C13 C14 C19 -124.39(13) . . . . ?
C17 C13 C14 Ti -64.41(9) . . . . ?
C18 C13 C14 Ti 117.43(13) . . . . ?
C13 C14 C15 C16 0.49(14) . . . . ?
C19 C14 C15 C16 -171.19(12) . . . . ?
Ti C14 C15 C16 64.39(9) . . . . ?
C13 C14 C15 C20 173.87(12) . . . . ?
C19 C14 C15 C20 2.2(2) . . . . ?
Ti C14 C15 C20 -122.23(13) . . . . ?
C13 C14 C15 Ti -63.90(9) . . . . ?
C19 C14 C15 Ti 124.41(13) . . . . ?
C14 C15 C16 C17 -0.35(15) . . . . ?
C20 C15 C16 C17 -173.64(13) . . . . ?
Ti C15 C16 C17 64.42(9) . . . . ?
C14 C15 C16 C21 176.48(12) . . . . ?
C20 C15 C16 C21 3.2(2) . . . . ?
Ti C15 C16 C21 -118.75(13) . . . . ?
C14 C15 C16 Ti -64.77(9) . . . . ?
C20 C15 C16 Ti 121.94(14) . . . . ?
C14 C13 C17 C16 0.23(15) . . . . ?
C18 C13 C17 C16 178.39(12) . . . . ?
Ti C13 C17 C16 -64.61(10) . . . . ?
C14 C13 C17 C22 -179.04(13) . . . . ?
C18 C13 C17 C22 -0.9(2) . . . . ?
Ti C13 C17 C22 116.12(14) . . . . ?
C14 C13 C17 Ti 64.84(9) . . . . ?
C18 C13 C17 Ti -117.00(14) . . . . ?
C15 C16 C17 C13 0.08(15) . . . . ?
C21 C16 C17 C13 -176.72(13) . . . . ?
Ti C16 C17 C13 64.77(9) . . . . ?
C15 C16 C17 C22 179.33(13) . . . . ?
C21 C16 C17 C22 2.5(2) . . . . ?
Ti C16 C17 C22 -115.98(14) . . . . ?
C15 C16 C17 Ti -64.69(9) . . . . ?
C21 C16 C17 Ti 118.51(14) . . . . ?
N2 C4 N1 C1 -170.17(12) . . . . ?
C3 C4 N1 C1 5.26(17) . . . . ?
N2 C4 N1 Ti -11.82(12) . . . . ?
C3 C4 N1 Ti 163.61(11) . . . . ?
C2 C1 N1 C4 4.55(18) . . . . ?
C2 C1 N1 Ti -131.59(17) . . . . ?
N1 C4 N2 C5 -170.53(12) . . . . ?
C3 C4 N2 C5 15.2(2) . . . . ?
N1 C4 N2 Ti 11.44(12) . . . . ?
C3 C4 N2 Ti -162.81(16) . . . . ?
C10 C5 N2 C4 39.50(19) . . . . ?
C6 C5 N2 C4 -143.80(13) . . . . ?
C10 C5 N2 Ti -144.11(14) . . . . ?
C6 C5 N2 Ti 32.6(2) . . . . ?
C4 N1 Ti C24 -58.06(11) . . . . ?
C1 N1 Ti C24 81.5(2) . . . . ?
C4 N1 Ti C23 -138.88(9) . . . . ?
C1 N1 Ti C23 0.71(19) . . . . ?
C4 N1 Ti N2 7.42(8) . . . . ?
C1 N1 Ti N2 147.0(2) . . . . ?
C4 N1 Ti C17 92.02(9) . . . . ?
C1 N1 Ti C17 -128.39(19) . . . . ?
C4 N1 Ti C16 76.68(10) . . . . ?
C1 N1 Ti C16 -143.73(18) . . . . ?
C4 N1 Ti C13 126.70(9) . . . . ?
C1 N1 Ti C13 -93.72(19) . . . . ?
C4 N1 Ti C15 115.89(10) . . . . ?
C1 N1 Ti C15 -104.5(2) . . . . ?
C4 N1 Ti C14 146.06(8) . . . . ?
C1 N1 Ti C14 -74.4(2) . . . . ?
C4 N2 Ti N1 -7.32(8) . . . . ?
C5 N2 Ti N1 175.71(18) . . . . ?
C4 N2 Ti C24 127.35(9) . . . . ?
C5 N2 Ti C24 -49.62(17) . . . . ?
C4 N2 Ti C23 39.36(11) . . . . ?
C5 N2 Ti C23 -137.62(16) . . . . ?
C4 N2 Ti C17 -102.37(9) . . . . ?
C5 N2 Ti C17 80.66(17) . . . . ?
C4 N2 Ti C16 -137.04(9) . . . . ?
C5 N2 Ti C16 45.99(17) . . . . ?
C4 N2 Ti C13 -82.82(9) . . . . ?
C5 N2 Ti C13 100.21(17) . . . . ?
C4 N2 Ti C15 -149.84(8) . . . . ?
C5 N2 Ti C15 33.19(19) . . . . ?
C4 N2 Ti C14 -109.99(10) . . . . ?
C5 N2 Ti C14 73.04(19) . . . . ?
C13 C17 Ti N1 86.62(8) . . . . ?
C16 C17 Ti N1 -157.65(8) . . . . ?
C22 C17 Ti N1 -34.83(12) . . . . ?
C13 C17 Ti C24 -124.09(9) . . . . ?
C16 C17 Ti C24 -8.35(11) . . . . ?
C22 C17 Ti C24 114.47(12) . . . . ?
C13 C17 Ti C23 5.08(10) . . . . ?
C16 C17 Ti C23 120.82(9) . . . . ?
C22 C17 Ti C23 -116.36(12) . . . . ?
C13 C17 Ti N2 148.06(8) . . . . ?
C16 C17 Ti N2 -96.21(8) . . . . ?
C22 C17 Ti N2 26.61(12) . . . . ?
C13 C17 Ti C16 -115.74(11) . . . . ?
C22 C17 Ti C16 122.82(15) . . . . ?
C16 C17 Ti C13 115.74(11) . . . . ?
C22 C17 Ti C13 -121.44(15) . . . . ?
C13 C17 Ti C15 -78.55(8) . . . . ?
C16 C17 Ti C15 37.19(7) . . . . ?
C22 C17 Ti C15 160.01(13) . . . . ?
C13 C17 Ti C14 -37.24(7) . . . . ?
C16 C17 Ti C14 78.50(8) . . . . ?
C22 C17 Ti C14 -158.68(13) . . . . ?
C15 C16 Ti N1 143.50(8) . . . . ?
C17 C16 Ti N1 27.51(9) . . . . ?
C21 C16 Ti N1 -94.86(13) . . . . ?
C15 C16 Ti C24 -70.40(9) . . . . ?
C17 C16 Ti C24 173.60(8) . . . . ?
C21 C16 Ti C24 51.24(13) . . . . ?
C15 C16 Ti C23 23.03(12) . . . . ?
C17 C16 Ti C23 -92.97(10) . . . . ?
C21 C16 Ti C23 144.67(11) . . . . ?
C15 C16 Ti N2 -161.05(8) . . . . ?
C17 C16 Ti N2 82.96(8) . . . . ?
C21 C16 Ti N2 -39.41(12) . . . . ?
C15 C16 Ti C17 115.99(11) . . . . ?
C21 C16 Ti C17 -122.37(15) . . . . ?
C15 C16 Ti C13 78.67(8) . . . . ?
C17 C16 Ti C13 -37.33(7) . . . . ?
C21 C16 Ti C13 -159.69(13) . . . . ?
C17 C16 Ti C15 -115.99(11) . . . . ?
C21 C16 Ti C15 121.64(15) . . . . ?
C15 C16 Ti C14 37.39(7) . . . . ?
C17 C16 Ti C14 -78.61(8) . . . . ?
C21 C16 Ti C14 159.03(14) . . . . ?
C17 C13 Ti N1 -94.38(8) . . . . ?
C14 C13 Ti N1 149.64(8) . . . . ?
C18 C13 Ti N1 27.51(11) . . . . ?
C17 C13 Ti C24 91.50(11) . . . . ?
C14 C13 Ti C24 -24.47(12) . . . . ?
C18 C13 Ti C24 -146.61(11) . . . . ?
C17 C13 Ti C23 -176.05(8) . . . . ?
C14 C13 Ti C23 67.98(9) . . . . ?
C18 C13 Ti C23 -54.15(12) . . . . ?
C17 C13 Ti N2 -35.89(9) . . . . ?
C14 C13 Ti N2 -151.86(7) . . . . ?
C18 C13 Ti N2 86.01(11) . . . . ?
C14 C13 Ti C17 -115.97(11) . . . . ?
C18 C13 Ti C17 121.89(14) . . . . ?
C17 C13 Ti C16 37.51(8) . . . . ?
C14 C13 Ti C16 -78.46(8) . . . . ?
C18 C13 Ti C16 159.40(12) . . . . ?
C17 C13 Ti C15 78.80(9) . . . . ?
C14 C13 Ti C15 -37.17(7) . . . . ?
C18 C13 Ti C15 -159.30(13) . . . . ?
C17 C13 Ti C14 115.97(11) . . . . ?
C18 C13 Ti C14 -122.13(14) . . . . ?
C16 C15 Ti N1 -65.86(12) . . . . ?
C14 C15 Ti N1 49.90(12) . . . . ?
C20 C15 Ti N1 171.55(10) . . . . ?
C16 C15 Ti C24 109.39(9) . . . . ?
C14 C15 Ti C24 -134.85(8) . . . . ?
C20 C15 Ti C24 -13.20(12) . . . . ?
C16 C15 Ti C23 -164.30(8) . . . . ?
C14 C15 Ti C23 -48.54(9) . . . . ?
C20 C15 Ti C23 73.11(12) . . . . ?
C16 C15 Ti N2 22.87(9) . . . . ?
C14 C15 Ti N2 138.64(7) . . . . ?
C20 C15 Ti N2 -99.72(12) . . . . ?
C16 C15 Ti C17 -37.37(8) . . . . ?
C14 C15 Ti C17 78.39(8) . . . . ?
C20 C15 Ti C17 -159.96(13) . . . . ?
C14 C15 Ti C16 115.77(11) . . . . ?
C20 C15 Ti C16 -122.59(15) . . . . ?
C16 C15 Ti C13 -78.65(8) . . . . ?
C14 C15 Ti C13 37.11(7) . . . . ?
C20 C15 Ti C13 158.76(13) . . . . ?
C16 C15 Ti C14 -115.77(11) . . . . ?
C20 C15 Ti C14 121.64(15) . . . . ?
C13 C14 Ti N1 -35.61(9) . . . . ?
C15 C14 Ti N1 -151.80(7) . . . . ?
C19 C14 Ti N1 86.51(12) . . . . ?
C13 C14 Ti C24 164.01(8) . . . . ?
C15 C14 Ti C24 47.82(9) . . . . ?
C19 C14 Ti C24 -73.87(13) . . . . ?
C13 C14 Ti C23 -110.81(9) . . . . ?
C15 C14 Ti C23 132.99(9) . . . . ?
C19 C14 Ti C23 11.31(12) . . . . ?
C13 C14 Ti N2 46.29(11) . . . . ?
C15 C14 Ti N2 -69.90(11) . . . . ?
C19 C14 Ti N2 168.41(10) . . . . ?
C13 C14 Ti C17 37.28(8) . . . . ?
C15 C14 Ti C17 -78.91(8) . . . . ?
C19 C14 Ti C17 159.40(13) . . . . ?
C13 C14 Ti C16 78.83(8) . . . . ?
C15 C14 Ti C16 -37.37(8) . . . . ?
C19 C14 Ti C16 -159.05(13) . . . . ?
C15 C14 Ti C13 -116.19(11) . . . . ?
C19 C14 Ti C13 122.12(15) . . . . ?
C13 C14 Ti C15 116.19(11) . . . . ?
C19 C14 Ti C15 -121.68(15) . . . . ?
