# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Robert Waymouth'
'Andrew P. Dove'
'Xiangjin Xie.'

_publ_contact_author_name        'Prof Robert Waymouth'
_publ_contact_author_address     
;
Department of Chemistry
Stanford University
Stanford
CA
94305-5080
UNITED STATES OF AMERICA
;

_publ_contact_author_email       WAYMOUTH@STANFORD.EDU

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Cyclopentadienyl titanium hydroxylaminato complexes as
highly active catalysts for the polymerisation of propylene
;

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 260262'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H33 N O Ti'
_chemical_formula_sum            'C17 H33 N O Ti'
_chemical_formula_weight         315.34

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'

_symmetry_cell_setting           MONOCLINIC
_symmetry_space_group_name_H-M   P21/n

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0599(17)
_cell_length_b                   16.210(3)
_cell_length_c                   12.450(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.767(3)
_cell_angle_gamma                90.00
_cell_volume                     1796.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    143
_cell_measurement_reflns_used    918
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      19.43

_exptl_crystal_description       rhombic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             688
_exptl_absorpt_coefficient_mu    0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_process_details   'SADABS, G.M. Sheldrick (1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      143
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         'No decay correction was deemed necessary'
_diffrn_standards_interval_count 'No decay correction was deemed necessary'
_diffrn_standards_interval_time  'No decay correction was deemed necessary'
_diffrn_standards_decay_%        'No decay correction was deemed necessary'
_diffrn_reflns_number            8041
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_sigmaI/netI    0.1666
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         24.73
_reflns_number_total             3002
_reflns_number_gt                1556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[\s^2^(Fo^2^)+(0.0660P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3002
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1510
_refine_ls_R_factor_gt           0.0637
_refine_ls_wR_factor_ref         0.1501
_refine_ls_wR_factor_gt          0.1243
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_restrained_S_all      0.924
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.52695(10) 0.17178(5) 0.30167(7) 0.0184(3) Uani 1 1 d . . .
O1 O 0.4003(3) 0.15535(19) 0.1640(2) 0.0229(8) Uani 1 1 d . . .
N1 N 0.2912(4) 0.1498(2) 0.2326(3) 0.0212(10) Uani 1 1 d . . .
C1 C 0.7854(5) 0.1446(3) 0.3845(4) 0.0201(12) Uani 1 1 d . . .
C2 C 0.7866(5) 0.2171(3) 0.3234(4) 0.0200(12) Uani 1 1 d . . .
C3 C 0.7320(5) 0.1970(3) 0.2113(4) 0.0181(12) Uani 1 1 d . . .
C4 C 0.7038(5) 0.1112(3) 0.2051(4) 0.0201(12) Uani 1 1 d . . .
C5 C 0.7334(5) 0.0791(3) 0.3129(4) 0.0182(12) Uani 1 1 d . . .
C6 C 0.8489(6) 0.1345(3) 0.5039(4) 0.0292(14) Uani 1 1 d . . .
H6A H 0.7901 0.0949 0.5349 0.044 Uiso 1 1 calc R . .
H6B H 0.8463 0.1866 0.5403 0.044 Uiso 1 1 calc R . .
H6C H 0.9509 0.1156 0.5129 0.044 Uiso 1 1 calc R . .
C7 C 0.8489(6) 0.2995(3) 0.3655(4) 0.0292(14) Uani 1 1 d . . .
H7A H 0.8469 0.3037 0.4422 0.044 Uiso 1 1 calc R . .
H7B H 0.7891 0.3428 0.3268 0.044 Uiso 1 1 calc R . .
H7C H 0.9506 0.3045 0.3545 0.044 Uiso 1 1 calc R . .
C8 C 0.7204(6) 0.2551(3) 0.1162(4) 0.0333(14) Uani 1 1 d . . .
H8A H 0.8148 0.2569 0.0918 0.050 Uiso 1 1 calc R . .
H8B H 0.6956 0.3093 0.1384 0.050 Uiso 1 1 calc R . .
H8C H 0.6434 0.2363 0.0576 0.050 Uiso 1 1 calc R . .
C9 C 0.6583(6) 0.0639(3) 0.1000(4) 0.0279(13) Uani 1 1 d . . .
H9A H 0.6498 0.0064 0.1161 0.042 Uiso 1 1 calc R . .
H9B H 0.7329 0.0712 0.0553 0.042 Uiso 1 1 calc R . .
H9C H 0.5633 0.0840 0.0617 0.042 Uiso 1 1 calc R . .
C10 C 0.7304(5) -0.0097(3) 0.3440(4) 0.0287(14) Uani 1 1 d . . .
H10A H 0.8286 -0.0331 0.3481 0.043 Uiso 1 1 calc R . .
H10B H 0.6597 -0.0387 0.2901 0.043 Uiso 1 1 calc R . .
H10C H 0.7009 -0.0144 0.4140 0.043 Uiso 1 1 calc R . .
C11 C 0.4985(6) 0.2977(3) 0.3370(4) 0.0358(15) Uani 1 1 d . . .
H11A H 0.5044 0.3304 0.2736 0.054 Uiso 1 1 calc R . .
H11B H 0.5761 0.3145 0.3965 0.054 Uiso 1 1 calc R . .
H11C H 0.4021 0.3055 0.3570 0.054 Uiso 1 1 calc R . .
C12 C 0.4913(6) 0.1306(3) 0.4584(4) 0.0288(14) Uani 1 1 d . . .
H12A H 0.3862 0.1336 0.4609 0.043 Uiso 1 1 calc R . .
H12B H 0.5466 0.1652 0.5144 0.043 Uiso 1 1 calc R . .
H12C H 0.5252 0.0747 0.4700 0.043 Uiso 1 1 calc R . .
C13 C 0.1824(6) 0.2180(3) 0.2031(4) 0.0367(15) Uani 1 1 d . . .
H13A H 0.2350 0.2696 0.2093 0.055 Uiso 1 1 calc R . .
H13B H 0.1116 0.2177 0.2516 0.055 Uiso 1 1 calc R . .
H13C H 0.1299 0.2107 0.1292 0.055 Uiso 1 1 calc R . .
C14 C 0.2155(5) 0.0669(3) 0.2206(4) 0.0231(13) Uani 1 1 d . . .
C15 C 0.3357(5) 0.0007(3) 0.2436(4) 0.0318(14) Uani 1 1 d . . .
H15A H 0.3941 0.0009 0.1867 0.048 Uiso 1 1 calc R . .
H15B H 0.2889 -0.0523 0.2459 0.048 Uiso 1 1 calc R . .
H15C H 0.4000 0.0115 0.3126 0.048 Uiso 1 1 calc R . .
C16 C 0.1227(6) 0.0540(3) 0.1068(4) 0.0354(15) Uani 1 1 d . . .
H16A H 0.0398 0.0918 0.0951 0.053 Uiso 1 1 calc R . .
H16B H 0.0854 -0.0016 0.1002 0.053 Uiso 1 1 calc R . .
H16C H 0.1844 0.0635 0.0532 0.053 Uiso 1 1 calc R . .
C17 C 0.1151(6) 0.0611(3) 0.3050(4) 0.0373(15) Uani 1 1 d . . .
H17A H 0.1728 0.0727 0.3762 0.056 Uiso 1 1 calc R . .
H17B H 0.0739 0.0065 0.3043 0.056 Uiso 1 1 calc R . .
H17C H 0.0349 0.1004 0.2880 0.056 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ti1 0.0135(5) 0.0191(5) 0.0226(5) -0.0007(5) 0.0037(4) 0.0010(5)
O1 0.0157(18) 0.034(2) 0.0197(18) 0.0010(16) 0.0055(15) -0.0019(16)
N1 0.020(2) 0.025(3) 0.022(2) 0.0031(19) 0.013(2) 0.008(2)
C1 0.010(3) 0.028(3) 0.021(3) 0.003(2) -0.003(2) 0.003(2)
C2 0.013(3) 0.022(3) 0.024(3) -0.002(2) -0.001(2) -0.004(2)
C3 0.016(3) 0.024(3) 0.016(3) 0.004(2) 0.007(2) 0.001(2)
C4 0.011(3) 0.020(3) 0.028(3) -0.002(3) 0.002(2) -0.002(2)
C5 0.006(2) 0.016(3) 0.033(3) -0.004(2) 0.005(2) 0.000(2)
C6 0.023(3) 0.032(3) 0.031(3) 0.000(3) 0.000(3) 0.003(3)
C7 0.026(3) 0.021(3) 0.040(3) -0.003(3) 0.004(3) -0.009(2)
C8 0.032(3) 0.037(4) 0.032(3) 0.007(3) 0.008(3) -0.003(3)
C9 0.024(3) 0.030(3) 0.031(3) -0.006(3) 0.009(3) -0.003(3)
C10 0.021(3) 0.021(3) 0.045(4) 0.002(3) 0.009(3) 0.004(3)
C11 0.029(3) 0.035(3) 0.042(4) -0.002(3) 0.001(3) 0.004(3)
C12 0.024(3) 0.034(3) 0.028(3) -0.003(3) 0.004(3) 0.001(3)
C13 0.021(3) 0.035(4) 0.055(4) 0.011(3) 0.008(3) 0.011(3)
C14 0.019(3) 0.025(3) 0.021(3) 0.003(2) -0.006(2) 0.001(3)
C15 0.021(3) 0.028(3) 0.044(4) -0.001(3) 0.001(3) -0.005(3)
C16 0.021(3) 0.046(4) 0.036(4) 0.000(3) -0.004(3) -0.001(3)
C17 0.021(3) 0.055(4) 0.038(4) 0.013(3) 0.010(3) -0.002(3)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.895(3) . ?
Ti1 C11 2.114(5) . ?
Ti1 C12 2.142(5) . ?
Ti1 N1 2.178(4) . ?
Ti1 C3 2.380(5) . ?
Ti1 C5 2.383(5) . ?
Ti1 C4 2.387(5) . ?
Ti1 C1 2.416(5) . ?
Ti1 C2 2.430(5) . ?
O1 N1 1.424(5) . ?
N1 C13 1.481(6) . ?
N1 C14 1.502(6) . ?
C1 C2 1.400(6) . ?
C1 C5 1.410(6) . ?
C1 C6 1.500(6) . ?
C2 C3 1.430(6) . ?
C2 C7 1.506(6) . ?
C3 C4 1.414(6) . ?
C3 C8 1.501(6) . ?
C4 C5 1.418(6) . ?
C4 C9 1.506(6) . ?
C5 C10 1.492(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C17 1.516(7) . ?
C14 C15 1.518(6) . ?
C14 C16 1.521(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?

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
O1 Ti1 C11 104.31(17) . . ?
O1 Ti1 C12 127.66(17) . . ?
C11 Ti1 C12 93.8(2) . . ?
O1 Ti1 N1 40.19(13) . . ?
C11 Ti1 N1 95.26(17) . . ?
C12 Ti1 N1 90.30(17) . . ?
O1 Ti1 C3 89.47(15) . . ?
C11 Ti1 C3 93.94(19) . . ?
C12 Ti1 C3 138.39(18) . . ?
N1 Ti1 C3 129.48(15) . . ?
O1 Ti1 C5 107.49(15) . . ?
C11 Ti1 C5 136.19(18) . . ?
C12 Ti1 C5 90.02(18) . . ?
N1 Ti1 C5 128.39(15) . . ?
C3 Ti1 C5 57.50(16) . . ?
O1 Ti1 C4 80.60(15) . . ?
C11 Ti1 C4 128.42(19) . . ?
C12 Ti1 C4 124.06(18) . . ?
N1 Ti1 C4 115.77(15) . . ?
C3 Ti1 C4 34.49(15) . . ?
C5 Ti1 C4 34.58(15) . . ?
O1 Ti1 C1 137.33(16) . . ?
C11 Ti1 C1 103.48(18) . . ?
C12 Ti1 C1 81.58(18) . . ?
N1 Ti1 C1 159.97(15) . . ?
C3 Ti1 C1 56.87(16) . . ?
C5 Ti1 C1 34.18(14) . . ?
C4 Ti1 C1 56.75(16) . . ?
O1 Ti1 C2 123.60(15) . . ?
C11 Ti1 C2 80.67(18) . . ?
C12 Ti1 C2 107.45(18) . . ?
N1 Ti1 C2 161.96(15) . . ?
C3 Ti1 C2 34.55(15) . . ?
C5 Ti1 C2 56.74(16) . . ?
C4 Ti1 C2 56.89(16) . . ?
C1 Ti1 C2 33.58(14) . . ?
N1 O1 Ti1 80.7(2) . . ?
O1 N1 C13 108.0(3) . . ?
O1 N1 C14 110.6(3) . . ?
C13 N1 C14 111.9(4) . . ?
O1 N1 Ti1 59.16(19) . . ?
C13 N1 Ti1 122.3(3) . . ?
C14 N1 Ti1 125.5(3) . . ?
C2 C1 C5 109.0(4) . . ?
C2 C1 C6 126.1(4) . . ?
C5 C1 C6 124.4(4) . . ?
C2 C1 Ti1 73.8(3) . . ?
C5 C1 Ti1 71.7(3) . . ?
C6 C1 Ti1 127.2(3) . . ?
C1 C2 C3 107.6(4) . . ?
C1 C2 C7 126.6(4) . . ?
C3 C2 C7 125.5(4) . . ?
C1 C2 Ti1 72.6(3) . . ?
C3 C2 Ti1 70.8(3) . . ?
C7 C2 Ti1 126.8(3) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 C8 126.1(4) . . ?
C2 C3 C8 126.0(4) . . ?
C4 C3 Ti1 73.0(3) . . ?
C2 C3 Ti1 74.6(3) . . ?
C8 C3 Ti1 122.3(3) . . ?
C3 C4 C5 108.0(4) . . ?
C3 C4 C9 124.4(4) . . ?
C5 C4 C9 127.4(4) . . ?
C3 C4 Ti1 72.5(3) . . ?
C5 C4 Ti1 72.6(3) . . ?
C9 C4 Ti1 123.1(3) . . ?
C1 C5 C4 107.6(4) . . ?
C1 C5 C10 125.7(4) . . ?
C4 C5 C10 126.2(4) . . ?
C1 C5 Ti1 74.2(3) . . ?
C4 C5 Ti1 72.9(3) . . ?
C10 C5 Ti1 124.8(3) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Ti1 C11 H11A 109.5 . . ?
Ti1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Ti1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Ti1 C12 H12A 109.5 . . ?
Ti1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Ti1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 H13A 109.5 . . ?
N1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 C17 108.0(4) . . ?
N1 C14 C15 108.4(4) . . ?
C17 C14 C15 109.1(4) . . ?
N1 C14 C16 112.2(4) . . ?
C17 C14 C16 109.8(4) . . ?
C15 C14 C16 109.2(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

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
C11 Ti1 O1 N1 -81.1(3) . . . . ?
C12 Ti1 O1 N1 25.4(3) . . . . ?
C3 Ti1 O1 N1 -175.0(2) . . . . ?
C5 Ti1 O1 N1 129.5(2) . . . . ?
C4 Ti1 O1 N1 151.5(2) . . . . ?
C1 Ti1 O1 N1 149.8(2) . . . . ?
C2 Ti1 O1 N1 -169.3(2) . . . . ?
Ti1 O1 N1 C13 117.4(3) . . . . ?
Ti1 O1 N1 C14 -119.9(3) . . . . ?
C11 Ti1 N1 O1 106.0(2) . . . . ?
C12 Ti1 N1 O1 -160.2(2) . . . . ?
C3 Ti1 N1 O1 6.5(3) . . . . ?
C5 Ti1 N1 O1 -69.9(3) . . . . ?
C4 Ti1 N1 O1 -31.5(3) . . . . ?
C1 Ti1 N1 O1 -94.6(5) . . . . ?
C2 Ti1 N1 O1 30.1(6) . . . . ?
O1 Ti1 N1 C13 -92.7(4) . . . . ?
C11 Ti1 N1 C13 13.3(4) . . . . ?
C12 Ti1 N1 C13 107.1(4) . . . . ?
C3 Ti1 N1 C13 -86.3(4) . . . . ?
C5 Ti1 N1 C13 -162.6(3) . . . . ?
C4 Ti1 N1 C13 -124.3(4) . . . . ?
C1 Ti1 N1 C13 172.7(4) . . . . ?
C2 Ti1 N1 C13 -62.7(6) . . . . ?
O1 Ti1 N1 C14 94.5(4) . . . . ?
C11 Ti1 N1 C14 -159.5(4) . . . . ?
C12 Ti1 N1 C14 -65.7(4) . . . . ?
C3 Ti1 N1 C14 100.9(4) . . . . ?
C5 Ti1 N1 C14 24.6(4) . . . . ?
C4 Ti1 N1 C14 62.9(4) . . . . ?
C1 Ti1 N1 C14 -0.1(7) . . . . ?
C2 Ti1 N1 C14 124.5(5) . . . . ?
O1 Ti1 C1 C2 80.9(3) . . . . ?
C11 Ti1 C1 C2 -48.5(3) . . . . ?
C12 Ti1 C1 C2 -140.4(3) . . . . ?
N1 Ti1 C1 C2 152.6(4) . . . . ?
C3 Ti1 C1 C2 37.3(3) . . . . ?
C5 Ti1 C1 C2 116.9(4) . . . . ?
C4 Ti1 C1 C2 78.8(3) . . . . ?
O1 Ti1 C1 C5 -36.0(4) . . . . ?
C11 Ti1 C1 C5 -165.5(3) . . . . ?
C12 Ti1 C1 C5 102.6(3) . . . . ?
N1 Ti1 C1 C5 35.6(6) . . . . ?
C3 Ti1 C1 C5 -79.6(3) . . . . ?
C4 Ti1 C1 C5 -38.1(3) . . . . ?
C2 Ti1 C1 C5 -116.9(4) . . . . ?
O1 Ti1 C1 C6 -155.7(3) . . . . ?
C11 Ti1 C1 C6 74.8(4) . . . . ?
C12 Ti1 C1 C6 -17.1(4) . . . . ?
N1 Ti1 C1 C6 -84.1(6) . . . . ?
C3 Ti1 C1 C6 160.7(5) . . . . ?
C5 Ti1 C1 C6 -119.7(5) . . . . ?
C4 Ti1 C1 C6 -157.8(5) . . . . ?
C2 Ti1 C1 C6 123.4(5) . . . . ?
C5 C1 C2 C3 0.9(5) . . . . ?
C6 C1 C2 C3 172.8(5) . . . . ?
Ti1 C1 C2 C3 -62.6(3) . . . . ?
C5 C1 C2 C7 -173.2(4) . . . . ?
C6 C1 C2 C7 -1.2(8) . . . . ?
Ti1 C1 C2 C7 123.4(5) . . . . ?
C5 C1 C2 Ti1 63.5(3) . . . . ?
C6 C1 C2 Ti1 -124.6(5) . . . . ?
O1 Ti1 C2 C1 -126.5(3) . . . . ?
C11 Ti1 C2 C1 132.4(3) . . . . ?
C12 Ti1 C2 C1 41.3(3) . . . . ?
N1 Ti1 C2 C1 -149.4(4) . . . . ?
C3 Ti1 C2 C1 -116.4(4) . . . . ?
C5 Ti1 C2 C1 -36.8(3) . . . . ?
C4 Ti1 C2 C1 -78.4(3) . . . . ?
O1 Ti1 C2 C3 -10.1(3) . . . . ?
C11 Ti1 C2 C3 -111.2(3) . . . . ?
C12 Ti1 C2 C3 157.7(3) . . . . ?
N1 Ti1 C2 C3 -33.0(6) . . . . ?
C5 Ti1 C2 C3 79.6(3) . . . . ?
C4 Ti1 C2 C3 38.0(3) . . . . ?
C1 Ti1 C2 C3 116.4(4) . . . . ?
O1 Ti1 C2 C7 110.4(4) . . . . ?
C11 Ti1 C2 C7 9.3(4) . . . . ?
C12 Ti1 C2 C7 -81.7(4) . . . . ?
N1 Ti1 C2 C7 87.6(6) . . . . ?
C3 Ti1 C2 C7 120.5(5) . . . . ?
C5 Ti1 C2 C7 -159.9(5) . . . . ?
C4 Ti1 C2 C7 158.5(5) . . . . ?
C1 Ti1 C2 C7 -123.1(5) . . . . ?
C1 C2 C3 C4 -2.3(5) . . . . ?
C7 C2 C3 C4 171.8(4) . . . . ?
Ti1 C2 C3 C4 -66.1(3) . . . . ?
C1 C2 C3 C8 -177.2(5) . . . . ?
C7 C2 C3 C8 -3.0(8) . . . . ?
Ti1 C2 C3 C8 119.1(5) . . . . ?
C1 C2 C3 Ti1 63.8(3) . . . . ?
C7 C2 C3 Ti1 -122.1(5) . . . . ?
O1 Ti1 C3 C4 -74.1(3) . . . . ?
C11 Ti1 C3 C4 -178.4(3) . . . . ?
C12 Ti1 C3 C4 81.4(4) . . . . ?
N1 Ti1 C3 C4 -78.2(3) . . . . ?
C5 Ti1 C3 C4 37.2(3) . . . . ?
C1 Ti1 C3 C4 78.1(3) . . . . ?
C2 Ti1 C3 C4 114.4(4) . . . . ?
O1 Ti1 C3 C2 171.6(3) . . . . ?
C11 Ti1 C3 C2 67.3(3) . . . . ?
C12 Ti1 C3 C2 -33.0(4) . . . . ?
N1 Ti1 C3 C2 167.4(2) . . . . ?
C5 Ti1 C3 C2 -77.2(3) . . . . ?
C4 Ti1 C3 C2 -114.4(4) . . . . ?
C1 Ti1 C3 C2 -36.3(3) . . . . ?
O1 Ti1 C3 C8 48.4(4) . . . . ?
C11 Ti1 C3 C8 -55.9(4) . . . . ?
C12 Ti1 C3 C8 -156.2(4) . . . . ?
N1 Ti1 C3 C8 44.2(4) . . . . ?
C5 Ti1 C3 C8 159.6(4) . . . . ?
C4 Ti1 C3 C8 122.4(5) . . . . ?
C1 Ti1 C3 C8 -159.5(4) . . . . ?
C2 Ti1 C3 C8 -123.2(5) . . . . ?
C2 C3 C4 C5 2.9(5) . . . . ?
C8 C3 C4 C5 177.7(5) . . . . ?
Ti1 C3 C4 C5 -64.3(3) . . . . ?
C2 C3 C4 C9 -174.3(4) . . . . ?
C8 C3 C4 C9 0.6(7) . . . . ?
Ti1 C3 C4 C9 118.6(5) . . . . ?
C2 C3 C4 Ti1 67.2(3) . . . . ?
C8 C3 C4 Ti1 -118.0(5) . . . . ?
O1 Ti1 C4 C3 103.0(3) . . . . ?
C11 Ti1 C4 C3 2.1(4) . . . . ?
C12 Ti1 C4 C3 -127.6(3) . . . . ?
N1 Ti1 C4 C3 123.0(3) . . . . ?
C5 Ti1 C4 C3 -116.1(4) . . . . ?
C1 Ti1 C4 C3 -78.5(3) . . . . ?
C2 Ti1 C4 C3 -38.1(3) . . . . ?
O1 Ti1 C4 C5 -141.0(3) . . . . ?
C11 Ti1 C4 C5 118.2(3) . . . . ?
C12 Ti1 C4 C5 -11.5(4) . . . . ?
N1 Ti1 C4 C5 -121.0(3) . . . . ?
C3 Ti1 C4 C5 116.1(4) . . . . ?
C1 Ti1 C4 C5 37.6(3) . . . . ?
C2 Ti1 C4 C5 78.0(3) . . . . ?
O1 Ti1 C4 C9 -17.2(4) . . . . ?
C11 Ti1 C4 C9 -118.1(4) . . . . ?
C12 Ti1 C4 C9 112.3(4) . . . . ?
N1 Ti1 C4 C9 2.8(4) . . . . ?
C3 Ti1 C4 C9 -120.2(5) . . . . ?
C5 Ti1 C4 C9 123.8(5) . . . . ?
C1 Ti1 C4 C9 161.4(5) . . . . ?
C2 Ti1 C4 C9 -158.2(5) . . . . ?
C2 C1 C5 C4 0.9(5) . . . . ?
C6 C1 C5 C4 -171.3(5) . . . . ?
Ti1 C1 C5 C4 65.7(3) . . . . ?
C2 C1 C5 C10 173.3(4) . . . . ?
C6 C1 C5 C10 1.2(8) . . . . ?
Ti1 C1 C5 C10 -121.8(5) . . . . ?
C2 C1 C5 Ti1 -64.8(3) . . . . ?
C6 C1 C5 Ti1 123.0(5) . . . . ?
C3 C4 C5 C1 -2.3(5) . . . . ?
C9 C4 C5 C1 174.7(4) . . . . ?
Ti1 C4 C5 C1 -66.6(3) . . . . ?
C3 C4 C5 C10 -174.7(4) . . . . ?
C9 C4 C5 C10 2.3(8) . . . . ?
Ti1 C4 C5 C10 121.0(5) . . . . ?
C3 C4 C5 Ti1 64.3(3) . . . . ?
C9 C4 C5 Ti1 -118.7(5) . . . . ?
O1 Ti1 C5 C1 155.3(3) . . . . ?
C11 Ti1 C5 C1 20.6(4) . . . . ?
C12 Ti1 C5 C1 -74.9(3) . . . . ?
N1 Ti1 C5 C1 -165.3(3) . . . . ?
C3 Ti1 C5 C1 77.5(3) . . . . ?
C4 Ti1 C5 C1 114.6(4) . . . . ?
C2 Ti1 C5 C1 36.1(3) . . . . ?
O1 Ti1 C5 C4 40.7(3) . . . . ?
C11 Ti1 C5 C4 -94.0(4) . . . . ?
C12 Ti1 C5 C4 170.5(3) . . . . ?
N1 Ti1 C5 C4 80.1(3) . . . . ?
C3 Ti1 C5 C4 -37.1(3) . . . . ?
C1 Ti1 C5 C4 -114.6(4) . . . . ?
C2 Ti1 C5 C4 -78.5(3) . . . . ?
O1 Ti1 C5 C10 -82.0(4) . . . . ?
C11 Ti1 C5 C10 143.4(4) . . . . ?
C12 Ti1 C5 C10 47.9(4) . . . . ?
N1 Ti1 C5 C10 -42.5(5) . . . . ?
C3 Ti1 C5 C10 -159.7(5) . . . . ?
C4 Ti1 C5 C10 -122.6(5) . . . . ?
C1 Ti1 C5 C10 122.8(5) . . . . ?
C2 Ti1 C5 C10 158.9(5) . . . . ?
O1 N1 C14 C17 173.3(3) . . . . ?
C13 N1 C14 C17 -66.3(5) . . . . ?
Ti1 N1 C14 C17 107.2(4) . . . . ?
O1 N1 C14 C15 55.2(5) . . . . ?
C13 N1 C14 C15 175.6(4) . . . . ?
Ti1 N1 C14 C15 -11.0(5) . . . . ?
O1 N1 C14 C16 -65.6(5) . . . . ?
C13 N1 C14 C16 54.8(5) . . . . ?
Ti1 N1 C14 C16 -131.7(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        24.73
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.089