# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222

_publ_contact_author             
;
Dr Wen-Hua Sun
Institute of Chemistry
Chinese Academy of Sciences
Beijing 100190
China
;
loop_
_publ_author_name
_publ_author_address

'Wei Huang'
;
Institute of Chemistry
Chinese Academy of Sciences
Beijing 100190
China
;
'Wen-Hua Sun'
;
Institute of Chemistry
Chinese Academy of Sciences
Beijing 100190
China
;
'Carl Redshaw'
;
School of Chemistry
University of East Anglia
Norwich NR4 7TJ
UK
;
_publ_contact_author_name        'Dr Wen-Hua Sun'
_publ_contact_author_email       whsun@iccas.ac.cn

data_C1
_database_code_depnum_ccdc_archive 'CCDC 807618'
#TrackingRef '- CIF.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H24 Cl2 N2 O Ti'
_chemical_formula_weight         487.26

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'
Cl Cl 0.1484 0.1585 '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   C2/c

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

_cell_length_a                   23.856(5)
_cell_length_b                   13.807(3)
_cell_length_c                   16.621(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.68(3)
_cell_angle_gamma                90.00
_cell_volume                     4848(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7251
_cell_measurement_theta_min      1.3835
_cell_measurement_theta_max      27.4785

_exptl_crystal_description       Prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2016
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_type   Numerical
_exptl_absorpt_correction_T_min  0.7975
_exptl_absorpt_correction_T_max  0.9431
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19471
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_sigmaI/netI    0.0617
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5537
_reflns_number_gt                4415
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Siemens SMART'
_computing_cell_refinement       'Siemens SMART & SAINT'
_computing_data_reduction        'Siemens XPREP'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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     
'calc w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+51.7586P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5537
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1041
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2254
_refine_ls_wR_factor_gt          0.2151
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_restrained_S_all      1.130
_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 0.08642(4) 0.19379(6) 0.08599(6) 0.0237(2) Uani 1 1 d . . .
Cl2 Cl 0.14286(6) 0.08267(10) 0.21017(9) 0.0352(3) Uani 1 1 d . . .
Cl1 Cl 0.08313(6) 0.31449(10) -0.02418(9) 0.0366(3) Uani 1 1 d . . .
N1 N 0.18050(19) 0.1967(3) 0.1031(3) 0.0254(9) Uani 1 1 d . . .
O1 O 0.08473(17) 0.0938(3) 0.0018(3) 0.0329(8) Uani 1 1 d . . .
N2 N 0.1479(2) 0.3143(3) 0.1930(3) 0.0275(9) Uani 1 1 d . . .
C5 C 0.2508(2) 0.1230(4) 0.0517(4) 0.0310(11) Uani 1 1 d . . .
C6 C 0.1911(2) 0.1319(4) 0.0508(3) 0.0251(10) Uani 1 1 d . . .
C1 C 0.1373(2) 0.0761(4) -0.0046(3) 0.0269(10) Uani 1 1 d . . .
C7 C 0.2978(2) 0.1876(4) 0.1092(4) 0.0352(12) Uani 1 1 d . . .
H7A H 0.3385 0.1858 0.1118 0.042 Uiso 1 1 calc R . .
C9 C 0.2264(2) 0.2553(4) 0.1584(3) 0.0277(10) Uani 1 1 d . . .
C2 C 0.1448(3) 0.0088(4) -0.0609(4) 0.0359(12) Uani 1 1 d . . .
H2A H 0.1100 -0.0306 -0.0995 0.043 Uiso 1 1 calc R . .
C13 C 0.1264(3) 0.3821(4) 0.2391(4) 0.0340(12) Uani 1 1 d . . .
C10 C 0.2060(3) 0.3213(4) 0.2092(4) 0.0308(11) Uani 1 1 d . . .
C8 C 0.2864(2) 0.2530(4) 0.1611(4) 0.0308(11) Uani 1 1 d . . .
H8A H 0.3186 0.2967 0.1990 0.037 Uiso 1 1 calc R . .
C3 C 0.2025(3) -0.0018(5) -0.0615(4) 0.0408(14) Uani 1 1 d . . .
H3A H 0.2059 -0.0484 -0.1011 0.049 Uiso 1 1 calc R . .
C14 C 0.1048(3) 0.4735(5) 0.2013(5) 0.0512(17) Uani 1 1 d . . .
C4 C 0.2556(3) 0.0530(4) -0.0066(4) 0.0361(13) Uani 1 1 d . . .
H4A H 0.2944 0.0435 -0.0083 0.043 Uiso 1 1 calc R . .
C25 C -0.0217(3) 0.1318(4) 0.0182(4) 0.0399(14) Uani 1 1 d . . .
H25A H -0.0387 0.0774 -0.0265 0.048 Uiso 1 1 calc R . .
C11 C 0.2547(3) 0.3910(4) 0.2755(5) 0.0437(15) Uani 1 1 d . . .
H11A H 0.2775 0.4226 0.2457 0.052 Uiso 1 1 calc R . .
H11B H 0.2328 0.4421 0.2920 0.052 Uiso 1 1 calc R . .
C18 C 0.1275(3) 0.3538(5) 0.3209(4) 0.0455(15) Uani 1 1 d . . .
C24 C 0.0034(3) 0.1231(5) 0.1121(5) 0.0482(16) Uani 1 1 d . . .
H24A H 0.0068 0.0618 0.1461 0.058 Uiso 1 1 calc R . .
C16 C 0.0795(4) 0.5093(7) 0.3211(7) 0.074(3) Uani 1 1 d . . .
H16A H 0.0625 0.5531 0.3484 0.089 Uiso 1 1 calc R . .
C22 C -0.0001(3) 0.2814(4) 0.0765(5) 0.0432(15) Uani 1 1 d . . .
H22A H -0.0022 0.3535 0.0804 0.052 Uiso 1 1 calc R . .
C19 C 0.1087(5) 0.5077(6) 0.1189(7) 0.086(3) Uani 1 1 d . . .
H19A H 0.0913 0.5734 0.1035 0.130 Uiso 1 1 calc R . .
H19B H 0.0843 0.4641 0.0679 0.130 Uiso 1 1 calc R . .
H19C H 0.1530 0.5082 0.1310 0.130 Uiso 1 1 calc R . .
C20 C 0.1536(4) 0.2596(6) 0.3683(5) 0.0568(19) Uani 1 1 d . . .
H20A H 0.1693 0.2215 0.3333 0.085 Uiso 1 1 calc R . .
H20B H 0.1201 0.2235 0.3737 0.085 Uiso 1 1 calc R . .
H20C H 0.1884 0.2723 0.4291 0.085 Uiso 1 1 calc R . .
C17 C 0.1019(3) 0.4221(7) 0.3597(5) 0.063(2) Uani 1 1 d . . .
H17A H 0.1006 0.4057 0.4143 0.076 Uiso 1 1 calc R . .
C12 C 0.3019(3) 0.3404(6) 0.3606(5) 0.064(2) Uani 1 1 d . . .
H12A H 0.3324 0.3877 0.4016 0.096 Uiso 1 1 calc R . .
H12B H 0.3243 0.2907 0.3447 0.096 Uiso 1 1 calc R . .
H12C H 0.2796 0.3100 0.3909 0.096 Uiso 1 1 calc R . .
C23 C 0.0175(3) 0.2165(6) 0.1497(5) 0.0535(19) Uani 1 1 d . . .
H23A H 0.0300 0.2342 0.2142 0.064 Uiso 1 1 calc R . .
C21 C -0.0242(3) 0.2283(5) -0.0031(4) 0.0388(13) Uani 1 1 d . . .
H21A H -0.0445 0.2559 -0.0659 0.047 Uiso 1 1 calc R . .
C15 C 0.0812(3) 0.5339(6) 0.2442(7) 0.068(2) Uani 1 1 d . . .
H15A H 0.0655 0.5956 0.2182 0.082 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 0.0205(4) 0.0258(5) 0.0268(5) 0.0015(4) 0.0126(4) 0.0005(3)
Cl2 0.0371(7) 0.0340(7) 0.0368(7) 0.0081(6) 0.0189(6) 0.0051(6)
Cl1 0.0345(7) 0.0417(8) 0.0369(7) 0.0109(6) 0.0193(6) 0.0046(6)
N1 0.023(2) 0.028(2) 0.028(2) 0.0034(17) 0.0139(17) 0.0018(17)
O1 0.0282(19) 0.035(2) 0.034(2) -0.0039(16) 0.0131(16) -0.0037(16)
N2 0.028(2) 0.029(2) 0.028(2) 0.0011(18) 0.0155(18) 0.0005(18)
C5 0.029(3) 0.039(3) 0.028(3) 0.006(2) 0.015(2) 0.005(2)
C6 0.027(2) 0.027(2) 0.024(2) 0.0030(19) 0.014(2) 0.0042(19)
C1 0.027(2) 0.030(3) 0.023(2) 0.003(2) 0.012(2) 0.002(2)
C7 0.025(3) 0.051(3) 0.032(3) 0.005(3) 0.015(2) 0.005(2)
C9 0.028(3) 0.027(2) 0.030(3) -0.004(2) 0.015(2) -0.006(2)
C2 0.035(3) 0.037(3) 0.035(3) -0.004(2) 0.015(2) 0.000(2)
C13 0.029(3) 0.030(3) 0.045(3) -0.013(2) 0.020(2) -0.002(2)
C10 0.030(3) 0.029(3) 0.034(3) 0.000(2) 0.015(2) 0.001(2)
C8 0.021(2) 0.037(3) 0.034(3) -0.003(2) 0.012(2) -0.001(2)
C3 0.048(3) 0.042(3) 0.038(3) -0.007(3) 0.024(3) 0.007(3)
C14 0.040(3) 0.039(3) 0.067(5) -0.015(3) 0.018(3) -0.001(3)
C4 0.033(3) 0.049(3) 0.035(3) 0.002(3) 0.023(2) 0.011(3)
C25 0.026(3) 0.040(3) 0.053(4) -0.011(3) 0.018(3) -0.004(2)
C11 0.031(3) 0.040(3) 0.060(4) -0.023(3) 0.021(3) -0.009(3)
C18 0.036(3) 0.059(4) 0.046(4) -0.020(3) 0.023(3) -0.015(3)
C24 0.033(3) 0.050(4) 0.066(4) 0.018(3) 0.026(3) -0.004(3)
C16 0.050(4) 0.068(5) 0.110(7) -0.058(5) 0.042(5) -0.014(4)
C22 0.029(3) 0.034(3) 0.074(5) -0.010(3) 0.030(3) 0.003(2)
C19 0.116(8) 0.037(4) 0.105(8) 0.012(5) 0.051(7) -0.004(5)
C20 0.060(4) 0.078(5) 0.037(3) -0.005(3) 0.027(3) -0.019(4)
C17 0.049(4) 0.093(6) 0.061(5) -0.045(5) 0.037(4) -0.032(4)
C12 0.041(4) 0.090(6) 0.048(4) -0.025(4) 0.010(3) -0.010(4)
C23 0.030(3) 0.093(6) 0.046(4) -0.010(4) 0.026(3) -0.006(3)
C21 0.025(3) 0.049(3) 0.042(3) 0.006(3) 0.015(2) 0.005(2)
C15 0.048(4) 0.051(4) 0.103(7) -0.034(5) 0.032(4) 0.003(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 1.953(4) . ?
Ti1 N1 2.128(4) . ?
Ti1 C22 2.334(5) . ?
Ti1 C23 2.355(6) . ?
Ti1 N2 2.379(4) . ?
Ti1 C21 2.398(6) . ?
Ti1 Cl2 2.4177(17) . ?
Ti1 C24 2.421(6) . ?
Ti1 C25 2.441(6) . ?
Ti1 Cl1 2.4502(16) . ?
N1 C9 1.328(6) . ?
N1 C6 1.352(6) . ?
O1 C1 1.330(6) . ?
N2 C10 1.287(7) . ?
N2 C13 1.446(6) . ?
C5 C7 1.403(8) . ?
C5 C4 1.410(8) . ?
C5 C6 1.422(7) . ?
C6 C1 1.412(7) . ?
C1 C2 1.387(7) . ?
C7 C8 1.362(8) . ?
C7 H7A 0.9500 . ?
C9 C8 1.409(7) . ?
C9 C10 1.470(7) . ?
C2 C3 1.391(8) . ?
C2 H2A 0.9500 . ?
C13 C14 1.397(9) . ?
C13 C18 1.403(9) . ?
C10 C11 1.518(8) . ?
C8 H8A 0.9500 . ?
C3 C4 1.391(8) . ?
C3 H3A 0.9500 . ?
C14 C15 1.376(10) . ?
C14 C19 1.492(12) . ?
C4 H4A 0.9500 . ?
C25 C21 1.373(8) . ?
C25 C24 1.393(9) . ?
C25 H25A 1.0000 . ?
C11 C12 1.509(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C18 C17 1.430(9) . ?
C18 C20 1.499(10) . ?
C24 C23 1.405(10) . ?
C24 H24A 1.0000 . ?
C16 C15 1.342(13) . ?
C16 C17 1.352(13) . ?
C16 H16A 0.9500 . ?
C22 C21 1.382(9) . ?
C22 C23 1.409(10) . ?
C22 H22A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C17 H17A 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C23 H23A 1.0000 . ?
C21 H21A 1.0000 . ?
C15 H15A 0.9500 . ?

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 N1 77.22(16) . . ?
O1 Ti1 C22 126.5(2) . . ?
N1 Ti1 C22 147.60(19) . . ?
O1 Ti1 C23 129.1(2) . . ?
N1 Ti1 C23 148.3(2) . . ?
C22 Ti1 C23 35.0(2) . . ?
O1 Ti1 N2 146.15(15) . . ?
N1 Ti1 N2 68.95(15) . . ?
C22 Ti1 N2 84.67(19) . . ?
C23 Ti1 N2 83.6(2) . . ?
O1 Ti1 C21 92.73(19) . . ?
N1 Ti1 C21 150.30(19) . . ?
C22 Ti1 C21 33.9(2) . . ?
C23 Ti1 C21 56.8(2) . . ?
N2 Ti1 C21 116.22(19) . . ?
O1 Ti1 Cl2 88.89(12) . . ?
N1 Ti1 Cl2 76.29(12) . . ?
C22 Ti1 Cl2 120.74(18) . . ?
C23 Ti1 Cl2 85.9(2) . . ?
N2 Ti1 Cl2 84.28(11) . . ?
C21 Ti1 Cl2 132.07(15) . . ?
O1 Ti1 C24 95.5(2) . . ?
N1 Ti1 C24 152.04(19) . . ?
C22 Ti1 C24 56.6(2) . . ?
C23 Ti1 C24 34.2(2) . . ?
N2 Ti1 C24 114.8(2) . . ?
C21 Ti1 C24 55.5(2) . . ?
Cl2 Ti1 C24 76.61(16) . . ?
O1 Ti1 C25 75.85(18) . . ?
N1 Ti1 C25 153.07(18) . . ?
C22 Ti1 C25 55.8(2) . . ?
C23 Ti1 C25 56.3(2) . . ?
N2 Ti1 C25 137.98(18) . . ?
C21 Ti1 C25 33.0(2) . . ?
Cl2 Ti1 C25 102.80(16) . . ?
C24 Ti1 C25 33.3(2) . . ?
O1 Ti1 Cl1 87.87(12) . . ?
N1 Ti1 Cl1 75.69(12) . . ?
C22 Ti1 Cl1 82.91(18) . . ?
C23 Ti1 Cl1 117.3(2) . . ?
N2 Ti1 Cl1 82.96(11) . . ?
C21 Ti1 Cl1 76.07(15) . . ?
Cl2 Ti1 Cl1 151.82(6) . . ?
C24 Ti1 Cl1 131.58(16) . . ?
C25 Ti1 Cl1 103.51(16) . . ?
C9 N1 C6 120.5(4) . . ?
C9 N1 Ti1 125.8(3) . . ?
C6 N1 Ti1 113.8(3) . . ?
C1 O1 Ti1 118.8(3) . . ?
C10 N2 C13 116.9(4) . . ?
C10 N2 Ti1 116.0(3) . . ?
C13 N2 Ti1 127.0(3) . . ?
C7 C5 C4 127.6(5) . . ?
C7 C5 C6 115.6(5) . . ?
C4 C5 C6 116.8(5) . . ?
N1 C6 C1 113.3(4) . . ?
N1 C6 C5 122.4(5) . . ?
C1 C6 C5 124.3(5) . . ?
O1 C1 C2 126.8(5) . . ?
O1 C1 C6 117.0(4) . . ?
C2 C1 C6 116.2(5) . . ?
C8 C7 C5 121.3(5) . . ?
C8 C7 H7A 119.3 . . ?
C5 C7 H7A 119.3 . . ?
N1 C9 C8 120.5(5) . . ?
N1 C9 C10 112.8(4) . . ?
C8 C9 C10 126.7(5) . . ?
C1 C2 C3 121.0(5) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
C14 C13 C18 121.6(6) . . ?
C14 C13 N2 119.6(5) . . ?
C18 C13 N2 118.8(5) . . ?
N2 C10 C9 116.5(5) . . ?
N2 C10 C11 125.9(5) . . ?
C9 C10 C11 117.6(5) . . ?
C7 C8 C9 119.7(5) . . ?
C7 C8 H8A 120.2 . . ?
C9 C8 H8A 120.2 . . ?
C2 C3 C4 122.6(5) . . ?
C2 C3 H3A 118.7 . . ?
C4 C3 H3A 118.7 . . ?
C15 C14 C13 118.0(8) . . ?
C15 C14 C19 119.8(7) . . ?
C13 C14 C19 122.1(6) . . ?
C3 C4 C5 119.1(5) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
C21 C25 C24 108.5(6) . . ?
C21 C25 Ti1 71.8(3) . . ?
C24 C25 Ti1 72.6(3) . . ?
C21 C25 H25A 125.6 . . ?
C24 C25 H25A 125.6 . . ?
Ti1 C25 H25A 125.6 . . ?
C12 C11 C10 111.9(6) . . ?
C12 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
C12 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C13 C18 C17 115.7(7) . . ?
C13 C18 C20 124.6(6) . . ?
C17 C18 C20 119.7(7) . . ?
C25 C24 C23 108.0(6) . . ?
C25 C24 Ti1 74.1(3) . . ?
C23 C24 Ti1 70.3(3) . . ?
C25 C24 H24A 125.9 . . ?
C23 C24 H24A 125.9 . . ?
Ti1 C24 H24A 125.9 . . ?
C15 C16 C17 119.7(7) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
C21 C22 C23 108.3(6) . . ?
C21 C22 Ti1 75.6(3) . . ?
C23 C22 Ti1 73.3(3) . . ?
C21 C22 H22A 125.4 . . ?
C23 C22 H22A 125.4 . . ?
Ti1 C22 H22A 125.4 . . ?
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 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C16 C17 C18 122.1(8) . . ?
C16 C17 H17A 119.0 . . ?
C18 C17 H17A 119.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C24 C23 C22 106.6(6) . . ?
C24 C23 Ti1 75.5(4) . . ?
C22 C23 Ti1 71.7(3) . . ?
C24 C23 H23A 126.3 . . ?
C22 C23 H23A 126.3 . . ?
Ti1 C23 H23A 126.3 . . ?
C25 C21 C22 108.6(6) . . ?
C25 C21 Ti1 75.2(3) . . ?
C22 C21 Ti1 70.5(3) . . ?
C25 C21 H21A 125.5 . . ?
C22 C21 H21A 125.5 . . ?
Ti1 C21 H21A 125.5 . . ?
C16 C15 C14 122.8(8) . . ?
C16 C15 H15A 118.6 . . ?
C14 C15 H15A 118.6 . . ?

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
O1 Ti1 N1 C9 179.4(4) . . . . ?
C22 Ti1 N1 C9 38.0(6) . . . . ?
C23 Ti1 N1 C9 -31.0(7) . . . . ?
N2 Ti1 N1 C9 0.4(4) . . . . ?
C21 Ti1 N1 C9 106.7(5) . . . . ?
Cl2 Ti1 N1 C9 -88.6(4) . . . . ?
C24 Ti1 N1 C9 -103.1(6) . . . . ?
C25 Ti1 N1 C9 -180.0(4) . . . . ?
Cl1 Ti1 N1 C9 88.3(4) . . . . ?
O1 Ti1 N1 C6 -0.2(3) . . . . ?
C22 Ti1 N1 C6 -141.5(4) . . . . ?
C23 Ti1 N1 C6 149.5(5) . . . . ?
N2 Ti1 N1 C6 -179.1(4) . . . . ?
C21 Ti1 N1 C6 -72.8(5) . . . . ?
Cl2 Ti1 N1 C6 91.8(3) . . . . ?
C24 Ti1 N1 C6 77.3(6) . . . . ?
C25 Ti1 N1 C6 0.5(6) . . . . ?
Cl1 Ti1 N1 C6 -91.2(3) . . . . ?
N1 Ti1 O1 C1 0.1(3) . . . . ?
C22 Ti1 O1 C1 155.5(4) . . . . ?
C23 Ti1 O1 C1 -160.0(4) . . . . ?
N2 Ti1 O1 C1 1.9(5) . . . . ?
C21 Ti1 O1 C1 151.8(4) . . . . ?
Cl2 Ti1 O1 C1 -76.1(4) . . . . ?
C24 Ti1 O1 C1 -152.5(4) . . . . ?
C25 Ti1 O1 C1 -179.6(4) . . . . ?
Cl1 Ti1 O1 C1 75.9(4) . . . . ?
O1 Ti1 N2 C10 -2.7(5) . . . . ?
N1 Ti1 N2 C10 -0.8(4) . . . . ?
C22 Ti1 N2 C10 -161.6(4) . . . . ?
C23 Ti1 N2 C10 163.2(4) . . . . ?
C21 Ti1 N2 C10 -148.8(4) . . . . ?
Cl2 Ti1 N2 C10 76.7(4) . . . . ?
C24 Ti1 N2 C10 149.0(4) . . . . ?
C25 Ti1 N2 C10 179.5(4) . . . . ?
Cl1 Ti1 N2 C10 -78.2(4) . . . . ?
O1 Ti1 N2 C13 175.1(4) . . . . ?
N1 Ti1 N2 C13 177.0(5) . . . . ?
C22 Ti1 N2 C13 16.2(4) . . . . ?
C23 Ti1 N2 C13 -18.9(5) . . . . ?
C21 Ti1 N2 C13 29.1(5) . . . . ?
Cl2 Ti1 N2 C13 -105.5(4) . . . . ?
C24 Ti1 N2 C13 -33.1(5) . . . . ?
C25 Ti1 N2 C13 -2.7(5) . . . . ?
Cl1 Ti1 N2 C13 99.7(4) . . . . ?
C9 N1 C6 C1 -179.3(4) . . . . ?
Ti1 N1 C6 C1 0.2(5) . . . . ?
C9 N1 C6 C5 -0.1(7) . . . . ?
Ti1 N1 C6 C5 179.4(4) . . . . ?
C7 C5 C6 N1 -1.4(7) . . . . ?
C4 C5 C6 N1 -179.6(5) . . . . ?
C7 C5 C6 C1 177.7(5) . . . . ?
C4 C5 C6 C1 -0.5(8) . . . . ?
Ti1 O1 C1 C2 -179.4(4) . . . . ?
Ti1 O1 C1 C6 0.0(6) . . . . ?
N1 C6 C1 O1 -0.2(6) . . . . ?
C5 C6 C1 O1 -179.4(5) . . . . ?
N1 C6 C1 C2 179.3(4) . . . . ?
C5 C6 C1 C2 0.1(8) . . . . ?
C4 C5 C7 C8 178.9(5) . . . . ?
C6 C5 C7 C8 1.0(8) . . . . ?
C6 N1 C9 C8 2.1(7) . . . . ?
Ti1 N1 C9 C8 -177.4(4) . . . . ?
C6 N1 C9 C10 179.5(4) . . . . ?
Ti1 N1 C9 C10 -0.1(6) . . . . ?
O1 C1 C2 C3 179.4(5) . . . . ?
C6 C1 C2 C3 0.0(8) . . . . ?
C10 N2 C13 C14 85.5(7) . . . . ?
Ti1 N2 C13 C14 -92.3(6) . . . . ?
C10 N2 C13 C18 -94.8(6) . . . . ?
Ti1 N2 C13 C18 87.3(6) . . . . ?
C13 N2 C10 C9 -177.0(5) . . . . ?
Ti1 N2 C10 C9 1.1(6) . . . . ?
C13 N2 C10 C11 3.0(8) . . . . ?
Ti1 N2 C10 C11 -178.9(5) . . . . ?
N1 C9 C10 N2 -0.7(7) . . . . ?
C8 C9 C10 N2 176.5(5) . . . . ?
N1 C9 C10 C11 179.3(5) . . . . ?
C8 C9 C10 C11 -3.5(8) . . . . ?
C5 C7 C8 C9 0.8(8) . . . . ?
N1 C9 C8 C7 -2.4(8) . . . . ?
C10 C9 C8 C7 -179.4(5) . . . . ?
C1 C2 C3 C4 0.3(9) . . . . ?
C18 C13 C14 C15 -3.4(9) . . . . ?
N2 C13 C14 C15 176.2(6) . . . . ?
C18 C13 C14 C19 174.5(7) . . . . ?
N2 C13 C14 C19 -5.9(10) . . . . ?
C2 C3 C4 C5 -0.6(9) . . . . ?
C7 C5 C4 C3 -177.2(6) . . . . ?
C6 C5 C4 C3 0.7(8) . . . . ?
O1 Ti1 C25 C21 -118.6(4) . . . . ?
N1 Ti1 C25 C21 -119.3(5) . . . . ?
C22 Ti1 C25 C21 37.2(4) . . . . ?
C23 Ti1 C25 C21 79.7(4) . . . . ?
N2 Ti1 C25 C21 60.1(5) . . . . ?
Cl2 Ti1 C25 C21 155.8(3) . . . . ?
C24 Ti1 C25 C21 117.0(6) . . . . ?
Cl1 Ti1 C25 C21 -34.4(4) . . . . ?
O1 Ti1 C25 C24 124.4(4) . . . . ?
N1 Ti1 C25 C24 123.7(5) . . . . ?
C22 Ti1 C25 C24 -79.8(4) . . . . ?
C23 Ti1 C25 C24 -37.3(4) . . . . ?
N2 Ti1 C25 C24 -56.8(5) . . . . ?
C21 Ti1 C25 C24 -117.0(6) . . . . ?
Cl2 Ti1 C25 C24 38.9(4) . . . . ?
Cl1 Ti1 C25 C24 -151.3(4) . . . . ?
N2 C10 C11 C12 105.8(7) . . . . ?
C9 C10 C11 C12 -74.2(7) . . . . ?
C14 C13 C18 C17 3.4(8) . . . . ?
N2 C13 C18 C17 -176.2(5) . . . . ?
C14 C13 C18 C20 -176.1(6) . . . . ?
N2 C13 C18 C20 4.3(9) . . . . ?
C21 C25 C24 C23 -0.6(7) . . . . ?
Ti1 C25 C24 C23 62.6(4) . . . . ?
C21 C25 C24 Ti1 -63.2(4) . . . . ?
O1 Ti1 C24 C25 -53.5(4) . . . . ?
N1 Ti1 C24 C25 -126.6(4) . . . . ?
C22 Ti1 C24 C25 77.2(4) . . . . ?
C23 Ti1 C24 C25 116.2(6) . . . . ?
N2 Ti1 C24 C25 141.9(4) . . . . ?
C21 Ti1 C24 C25 36.0(4) . . . . ?
Cl2 Ti1 C24 C25 -141.0(4) . . . . ?
Cl1 Ti1 C24 C25 38.6(5) . . . . ?
O1 Ti1 C24 C23 -169.7(4) . . . . ?
N1 Ti1 C24 C23 117.2(5) . . . . ?
C22 Ti1 C24 C23 -39.1(4) . . . . ?
N2 Ti1 C24 C23 25.7(5) . . . . ?
C21 Ti1 C24 C23 -80.2(4) . . . . ?
Cl2 Ti1 C24 C23 102.8(4) . . . . ?
C25 Ti1 C24 C23 -116.2(6) . . . . ?
Cl1 Ti1 C24 C23 -77.6(5) . . . . ?
O1 Ti1 C22 C21 -6.5(5) . . . . ?
N1 Ti1 C22 C21 124.2(4) . . . . ?
C23 Ti1 C22 C21 -114.6(5) . . . . ?
N2 Ti1 C22 C21 159.1(4) . . . . ?
Cl2 Ti1 C22 C21 -120.8(4) . . . . ?
C24 Ti1 C22 C21 -76.4(4) . . . . ?
C25 Ti1 C22 C21 -36.1(4) . . . . ?
Cl1 Ti1 C22 C21 75.5(4) . . . . ?
O1 Ti1 C22 C23 108.1(4) . . . . ?
N1 Ti1 C22 C23 -121.3(4) . . . . ?
N2 Ti1 C22 C23 -86.4(4) . . . . ?
C21 Ti1 C22 C23 114.6(5) . . . . ?
Cl2 Ti1 C22 C23 -6.3(4) . . . . ?
C24 Ti1 C22 C23 38.1(4) . . . . ?
C25 Ti1 C22 C23 78.4(4) . . . . ?
Cl1 Ti1 C22 C23 -169.9(4) . . . . ?
C15 C16 C17 C18 -0.3(11) . . . . ?
C13 C18 C17 C16 -1.6(9) . . . . ?
C20 C18 C17 C16 178.0(6) . . . . ?
C25 C24 C23 C22 0.3(7) . . . . ?
Ti1 C24 C23 C22 65.4(4) . . . . ?
C25 C24 C23 Ti1 -65.1(4) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
Ti1 C22 C23 C24 -68.0(4) . . . . ?
C21 C22 C23 Ti1 68.1(4) . . . . ?
O1 Ti1 C23 C24 13.2(5) . . . . ?
N1 Ti1 C23 C24 -127.4(4) . . . . ?
C22 Ti1 C23 C24 113.4(6) . . . . ?
N2 Ti1 C23 C24 -156.7(4) . . . . ?
C21 Ti1 C23 C24 76.1(4) . . . . ?
Cl2 Ti1 C23 C24 -72.0(4) . . . . ?
C25 Ti1 C23 C24 36.3(4) . . . . ?
Cl1 Ti1 C23 C24 124.7(4) . . . . ?
O1 Ti1 C23 C22 -100.1(4) . . . . ?
N1 Ti1 C23 C22 119.2(4) . . . . ?
N2 Ti1 C23 C22 89.9(4) . . . . ?
C21 Ti1 C23 C22 -37.3(4) . . . . ?
Cl2 Ti1 C23 C22 174.6(4) . . . . ?
C24 Ti1 C23 C22 -113.4(6) . . . . ?
C25 Ti1 C23 C22 -77.1(4) . . . . ?
Cl1 Ti1 C23 C22 11.3(4) . . . . ?
C24 C25 C21 C22 0.6(7) . . . . ?
Ti1 C25 C21 C22 -63.1(4) . . . . ?
C24 C25 C21 Ti1 63.7(4) . . . . ?
C23 C22 C21 C25 -0.4(6) . . . . ?
Ti1 C22 C21 C25 66.1(4) . . . . ?
C23 C22 C21 Ti1 -66.6(4) . . . . ?
O1 Ti1 C21 C25 58.4(4) . . . . ?
N1 Ti1 C21 C25 127.1(4) . . . . ?
C22 Ti1 C21 C25 -116.3(6) . . . . ?
C23 Ti1 C21 C25 -77.8(4) . . . . ?
N2 Ti1 C21 C25 -139.7(4) . . . . ?
Cl2 Ti1 C21 C25 -32.5(5) . . . . ?
C24 Ti1 C21 C25 -36.4(4) . . . . ?
Cl1 Ti1 C21 C25 145.6(4) . . . . ?
O1 Ti1 C21 C22 174.8(4) . . . . ?
N1 Ti1 C21 C22 -116.5(5) . . . . ?
C23 Ti1 C21 C22 38.5(4) . . . . ?
N2 Ti1 C21 C22 -23.4(4) . . . . ?
Cl2 Ti1 C21 C22 83.8(4) . . . . ?
C24 Ti1 C21 C22 79.9(4) . . . . ?
C25 Ti1 C21 C22 116.3(6) . . . . ?
Cl1 Ti1 C21 C22 -98.1(4) . . . . ?
C17 C16 C15 C14 0.4(12) . . . . ?
C13 C14 C15 C16 1.4(11) . . . . ?
C19 C14 C15 C16 -176.5(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.668
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.111
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 1.000 -0.157 0.250 121.2 8.4
2 1.000 0.157 0.750 121.0 8.1
3 0.679 0.118 0.114 45.6 1.7
4 0.321 0.118 0.386 45.5 0.7
5 0.500 0.343 0.250 121.0 8.4
6 0.179 0.382 0.614 45.7 0.9
7 0.821 0.382 0.886 45.5 0.1
8 0.500 0.657 0.750 121.0 8.1
9 0.179 0.618 0.114 45.5 1.7
10 0.821 0.618 0.386 45.4 0.7
11 0.679 0.882 0.614 45.7 0.9
12 0.321 0.882 0.886 45.5 0.1
_platon_squeeze_details          
; ?
;
#==END

data_C5
_database_code_depnum_ccdc_archive 'CCDC 807619'
#TrackingRef '- CIF.CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4.67 H4.83 Cl0.33 N0.33 O0.17 Ti0.17'
_chemical_formula_weight         88.06

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'
Cl Cl 0.1484 0.1585 '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   P2(1)/c

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'

_cell_length_a                   16.977(3)
_cell_length_b                   8.1964(16)
_cell_length_c                   18.518(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.63(3)
_cell_angle_gamma                90.00
_cell_volume                     2523.8(9)
_cell_formula_units_Z            24
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1.22
_cell_measurement_theta_max      27.50

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_absorpt_correction_T_min  0.7907
_exptl_absorpt_correction_T_max  0.8505

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            19927
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         27.50
_reflns_number_total             5768
_reflns_number_gt                5436
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP in Siemens SHELXTL (Sheldrick, 1994)'
_computing_publication_material  'SHELX97 (Sheldrick, 1997)'

_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     
'calc w=1/[\s^2^(Fo^2^)+(0.0774P)^2^+2.1379P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5768
_refine_ls_number_parameters     307
_refine_ls_number_restraints     0
_refine_ls_R_factor_ref          0.0694
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1763
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_restrained_S_all      1.255
_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 0.28856(3) 0.66482(6) 0.35913(3) 0.02383(16) Uani 1 1 d . . .
Cl2 Cl 0.25257(4) 0.92350(10) 0.40986(4) 0.0320(2) Uani 1 1 d . . .
Cl3 Cl 0.37279(5) 0.49991(9) 0.29517(4) 0.0323(2) Uani 1 1 d . . .
O O 0.36572(12) 0.6263(3) 0.45064(11) 0.0280(4) Uani 1 1 d . . .
N1 N 0.38549(14) 0.8234(3) 0.34960(13) 0.0247(5) Uani 1 1 d . . .
N2 N 0.25846(14) 0.8150(3) 0.24621(13) 0.0243(5) Uani 1 1 d . . .
C7 C 0.49816(18) 0.6863(4) 0.52346(16) 0.0297(6) Uani 1 1 d . . .
H7A H 0.4928 0.6150 0.5612 0.036 Uiso 1 1 calc R . .
C10 C 0.18540(17) 0.8089(4) 0.18907(16) 0.0259(6) Uani 1 1 d . . .
C21 C 0.31224(17) 0.9213(4) 0.23733(16) 0.0268(6) Uani 1 1 d . . .
C9 C 0.44861(16) 0.8127(4) 0.40660(15) 0.0244(6) Uani 1 1 d . . .
C4 C 0.51936(17) 0.9057(4) 0.41021(17) 0.0279(6) Uani 1 1 d . . .
C2 C 0.45435(18) 1.0247(4) 0.29432(18) 0.0330(7) Uani 1 1 d . . .
H2A H 0.4547 1.0977 0.2559 0.040 Uiso 1 1 calc R . .
C11 C 0.12159(17) 0.9159(4) 0.19187(16) 0.0286(6) Uani 1 1 d . . .
C3 C 0.52003(19) 1.0126(4) 0.35104(19) 0.0346(7) Uani 1 1 d . . .
H3A H 0.5654 1.0757 0.3503 0.041 Uiso 1 1 calc R . .
C8 C 0.43648(17) 0.7033(4) 0.46231(15) 0.0256(6) Uani 1 1 d . . .
C13 C 0.04311(19) 0.7887(4) 0.08141(17) 0.0336(7) Uani 1 1 d . . .
C12 C 0.05166(18) 0.9022(4) 0.13776(17) 0.0325(7) Uani 1 1 d . . .
H12A H 0.0090 0.9722 0.1397 0.039 Uiso 1 1 calc R . .
C14 C 0.1083(2) 0.6894(4) 0.07886(17) 0.0334(7) Uani 1 1 d . . .
H14A H 0.1043 0.6148 0.0405 0.040 Uiso 1 1 calc R . .
C5 C 0.58078(17) 0.8845(4) 0.47370(17) 0.0311(7) Uani 1 1 d . . .
H5A H 0.6287 0.9423 0.4786 0.037 Uiso 1 1 calc R . .
C18 C 0.1290(2) 1.0542(4) 0.2471(2) 0.0396(8) Uani 1 1 d . . .
H18A H 0.1749 1.1187 0.2577 0.047 Uiso 1 1 calc R . .
C16 C 0.2494(2) 0.5883(5) 0.12186(18) 0.0389(8) Uani 1 1 d . . .
H16A H 0.2750 0.6363 0.0846 0.047 Uiso 1 1 calc R . .
H16B H 0.2886 0.5873 0.1679 0.047 Uiso 1 1 calc R . .
C15 C 0.17984(18) 0.6960(4) 0.13129(16) 0.0298(6) Uani 1 1 d . . .
C1 C 0.38624(17) 0.9256(4) 0.29454(16) 0.0264(6) Uani 1 1 d . . .
C22 C 0.3060(2) 1.0404(4) 0.17449(18) 0.0351(7) Uani 1 1 d . . .
H22A H 0.3230 1.1475 0.1939 0.042 Uiso 1 1 calc R . .
H22B H 0.2504 1.0482 0.1489 0.042 Uiso 1 1 calc R . .
C6 C 0.56926(18) 0.7787(4) 0.52776(17) 0.0323(7) Uani 1 1 d . . .
H6A H 0.6101 0.7670 0.5692 0.039 Uiso 1 1 calc R . .
C20 C -0.0336(2) 0.7758(5) 0.0242(2) 0.0475(9) Uani 1 1 d . . .
H20A H -0.0282 0.6910 -0.0102 0.071 Uiso 1 1 calc R . .
H20B H -0.0440 0.8778 -0.0015 0.071 Uiso 1 1 calc R . .
H20C H -0.0774 0.7505 0.0479 0.071 Uiso 1 1 calc R . .
C28 C 0.2292(2) 0.4473(5) 0.4199(2) 0.0416(8) Uani 1 1 d . . .
H28A H 0.2564 0.3876 0.4638 0.050 Uiso 1 1 calc R . .
C24 C 0.2249(2) 0.3983(4) 0.3477(2) 0.0418(8) Uani 1 1 d . . .
H24A H 0.2480 0.2980 0.3319 0.050 Uiso 1 1 calc R . .
C26 C 0.1496(2) 0.6247(5) 0.3460(2) 0.0472(9) Uani 1 1 d . . .
H26A H 0.1079 0.7070 0.3295 0.057 Uiso 1 1 calc R . .
C23 C 0.3586(2) 0.9877(5) 0.11944(19) 0.0440(8) Uani 1 1 d . . .
H23A H 0.3533 1.0660 0.0802 0.066 Uiso 1 1 calc R . .
H23B H 0.3413 0.8826 0.0994 0.066 Uiso 1 1 calc R . .
H23C H 0.4138 0.9818 0.1445 0.066 Uiso 1 1 calc R . .
C25 C 0.1755(2) 0.5080(5) 0.3015(2) 0.0450(9) Uani 1 1 d . . .
H25A H 0.1560 0.4954 0.2483 0.054 Uiso 1 1 calc R . .
C27 C 0.1833(2) 0.5860(5) 0.4203(2) 0.0472(9) Uani 1 1 d . . .
H27A H 0.1702 0.6384 0.4639 0.057 Uiso 1 1 calc R . .
C17 C 0.2272(3) 0.4147(5) 0.1002(3) 0.0568(11) Uani 1 1 d . . .
H17A H 0.2747 0.3554 0.0955 0.085 Uiso 1 1 calc R . .
H17B H 0.1896 0.4135 0.0539 0.085 Uiso 1 1 calc R . .
H17C H 0.2032 0.3645 0.1373 0.085 Uiso 1 1 calc R . .
C19 C 0.0606(3) 1.0823(9) 0.2834(4) 0.110(3) Uani 1 1 d . . .
H19A H 0.0726 1.1723 0.3170 0.165 Uiso 1 1 calc R . .
H19B H 0.0513 0.9861 0.3100 0.165 Uiso 1 1 calc R . .
H19C H 0.0135 1.1069 0.2468 0.165 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 0.0193(3) 0.0284(3) 0.0229(3) -0.00112(19) 0.00200(19) -0.00490(19)
Cl2 0.0276(4) 0.0373(4) 0.0307(4) -0.0071(3) 0.0046(3) -0.0021(3)
Cl3 0.0314(4) 0.0339(4) 0.0314(4) -0.0024(3) 0.0055(3) 0.0024(3)
O 0.0238(10) 0.0326(11) 0.0256(10) 0.0014(8) 0.0003(8) -0.0060(8)
N1 0.0185(11) 0.0303(13) 0.0246(11) -0.0022(9) 0.0024(9) -0.0017(9)
N2 0.0196(11) 0.0282(12) 0.0242(11) -0.0011(9) 0.0026(9) 0.0014(9)
C7 0.0289(15) 0.0316(15) 0.0259(14) -0.0040(12) -0.0010(12) 0.0026(12)
C10 0.0215(13) 0.0295(14) 0.0253(13) 0.0003(11) 0.0013(11) 0.0008(11)
C21 0.0226(13) 0.0309(15) 0.0266(13) 0.0017(11) 0.0043(11) 0.0045(12)
C9 0.0197(12) 0.0278(14) 0.0243(13) -0.0021(11) 0.0013(10) 0.0010(11)
C4 0.0189(13) 0.0318(15) 0.0325(15) -0.0080(12) 0.0038(11) -0.0014(11)
C2 0.0274(15) 0.0380(17) 0.0349(16) 0.0051(13) 0.0093(13) -0.0049(13)
C11 0.0250(14) 0.0308(15) 0.0288(14) -0.0033(12) 0.0023(11) 0.0031(12)
C3 0.0235(14) 0.0393(18) 0.0425(18) -0.0062(14) 0.0106(13) -0.0083(13)
C8 0.0238(13) 0.0271(14) 0.0249(13) -0.0028(11) 0.0024(11) -0.0016(11)
C13 0.0287(15) 0.0364(17) 0.0320(15) 0.0017(13) -0.0029(12) -0.0005(13)
C12 0.0234(14) 0.0362(17) 0.0357(16) -0.0007(13) 0.0008(12) 0.0059(12)
C14 0.0343(16) 0.0350(16) 0.0284(14) -0.0062(12) 0.0000(12) 0.0024(13)
C5 0.0174(13) 0.0386(17) 0.0356(16) -0.0109(13) 0.0017(12) -0.0016(12)
C18 0.0315(16) 0.0405(18) 0.0438(18) -0.0134(15) 0.0008(14) 0.0059(14)
C16 0.0328(16) 0.048(2) 0.0319(16) -0.0096(14) -0.0021(13) 0.0128(15)
C15 0.0266(14) 0.0342(16) 0.0275(14) -0.0002(12) 0.0027(11) 0.0059(12)
C1 0.0222(13) 0.0267(14) 0.0313(14) 0.0020(11) 0.0080(11) -0.0007(11)
C22 0.0330(16) 0.0377(17) 0.0328(16) 0.0067(13) 0.0025(13) -0.0003(14)
C6 0.0224(13) 0.0384(17) 0.0319(15) -0.0116(13) -0.0044(11) 0.0060(13)
C20 0.0355(18) 0.055(2) 0.0445(19) -0.0105(17) -0.0102(15) 0.0059(17)
C28 0.0365(17) 0.046(2) 0.0401(18) 0.0104(15) 0.0020(14) -0.0189(16)
C24 0.0384(18) 0.0330(17) 0.054(2) -0.0070(15) 0.0095(16) -0.0156(15)
C26 0.0191(15) 0.046(2) 0.075(3) 0.0121(19) 0.0047(16) -0.0075(14)
C23 0.055(2) 0.047(2) 0.0325(17) 0.0067(15) 0.0147(16) -0.0041(17)
C25 0.0376(18) 0.057(2) 0.0348(17) 0.0013(16) -0.0053(14) -0.0294(17)
C27 0.0396(19) 0.055(2) 0.055(2) -0.0140(18) 0.0276(17) -0.0219(17)
C17 0.055(2) 0.0324(19) 0.092(3) 0.009(2) 0.037(2) 0.0094(17)
C19 0.047(3) 0.146(6) 0.140(6) -0.102(5) 0.023(3) -0.003(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 O 1.947(2) . ?
Ti1 N1 2.132(2) . ?
Ti1 C26 2.346(3) . ?
Ti1 C25 2.377(3) . ?
Ti1 C27 2.389(3) . ?
Ti1 N2 2.391(2) . ?
Ti1 C24 2.427(3) . ?
Ti1 C28 2.433(3) . ?
Ti1 Cl3 2.4407(10) . ?
Ti1 Cl2 2.4459(10) . ?
O C8 1.335(3) . ?
N1 C1 1.321(4) . ?
N1 C9 1.347(3) . ?
N2 C21 1.296(4) . ?
N2 C10 1.460(3) . ?
C7 C8 1.386(4) . ?
C7 C6 1.413(4) . ?
C7 H7A 0.9300 . ?
C10 C11 1.403(4) . ?
C10 C15 1.403(4) . ?
C21 C1 1.471(4) . ?
C21 C22 1.506(4) . ?
C9 C4 1.413(4) . ?
C9 C8 1.413(4) . ?
C4 C3 1.405(5) . ?
C4 C5 1.416(4) . ?
C2 C3 1.373(5) . ?
C2 C1 1.414(4) . ?
C2 H2A 0.9300 . ?
C11 C12 1.395(4) . ?
C11 C18 1.514(4) . ?
C3 H3A 0.9300 . ?
C13 C14 1.382(5) . ?
C13 C12 1.383(5) . ?
C13 C20 1.508(4) . ?
C12 H12A 0.9300 . ?
C14 C15 1.395(4) . ?
C14 H14A 0.9300 . ?
C5 C6 1.368(5) . ?
C5 H5A 0.9300 . ?
C18 C19 1.471(6) . ?
C18 H18A 0.9300 . ?
C16 C17 1.505(5) . ?
C16 C15 1.512(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C22 C23 1.545(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C6 H6A 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C28 C27 1.379(6) . ?
C28 C24 1.385(5) . ?
C28 H28A 0.9800 . ?
C24 C25 1.398(5) . ?
C24 H24A 0.9800 . ?
C26 C25 1.391(6) . ?
C26 C27 1.415(6) . ?
C26 H26A 0.9800 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 H25A 0.9800 . ?
C27 H27A 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
O Ti1 N1 77.06(9) . . ?
O Ti1 C26 123.60(12) . . ?
N1 Ti1 C26 148.62(12) . . ?
O Ti1 C25 130.05(11) . . ?
N1 Ti1 C25 149.26(11) . . ?
C26 Ti1 C25 34.25(15) . . ?
O Ti1 C27 88.85(12) . . ?
N1 Ti1 C27 150.18(11) . . ?
C26 Ti1 C27 34.75(14) . . ?
C25 Ti1 C27 56.83(13) . . ?
O Ti1 N2 146.32(9) . . ?
N1 Ti1 N2 69.28(9) . . ?
C26 Ti1 N2 87.05(12) . . ?
C25 Ti1 N2 82.82(11) . . ?
C27 Ti1 N2 120.35(13) . . ?
O Ti1 C24 98.01(11) . . ?
N1 Ti1 C24 151.50(11) . . ?
C26 Ti1 C24 56.24(13) . . ?
C25 Ti1 C24 33.82(13) . . ?
C27 Ti1 C24 55.65(13) . . ?
N2 Ti1 C24 111.97(11) . . ?
O Ti1 C28 75.34(10) . . ?
N1 Ti1 C28 152.08(11) . . ?
C26 Ti1 C28 56.19(13) . . ?
C25 Ti1 C28 55.89(12) . . ?
C27 Ti1 C28 33.22(14) . . ?
N2 Ti1 C28 138.30(10) . . ?
C24 Ti1 C28 33.11(12) . . ?
O Ti1 Cl3 88.58(7) . . ?
N1 Ti1 Cl3 76.12(7) . . ?
C26 Ti1 Cl3 123.21(11) . . ?
C25 Ti1 Cl3 88.96(11) . . ?
C27 Ti1 Cl3 130.35(10) . . ?
N2 Ti1 Cl3 84.47(6) . . ?
C24 Ti1 Cl3 75.71(9) . . ?
C28 Ti1 Cl3 99.00(10) . . ?
O Ti1 Cl2 89.02(7) . . ?
N1 Ti1 Cl2 76.11(7) . . ?
C26 Ti1 Cl2 80.63(11) . . ?
C25 Ti1 Cl2 113.55(11) . . ?
C27 Ti1 Cl2 77.52(10) . . ?
N2 Ti1 Cl2 82.17(6) . . ?
C24 Ti1 Cl2 132.26(10) . . ?
C28 Ti1 Cl2 107.38(10) . . ?
Cl3 Ti1 Cl2 151.95(3) . . ?
C8 O Ti1 119.30(18) . . ?
C1 N1 C9 121.1(2) . . ?
C1 N1 Ti1 125.31(19) . . ?
C9 N1 Ti1 113.61(19) . . ?
C21 N2 C10 116.6(2) . . ?
C21 N2 Ti1 115.16(19) . . ?
C10 N2 Ti1 128.08(18) . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7A 120.4 . . ?
C6 C7 H7A 120.4 . . ?
C11 C10 C15 120.4(3) . . ?
C11 C10 N2 120.1(3) . . ?
C15 C10 N2 119.5(3) . . ?
N2 C21 C1 116.5(3) . . ?
N2 C21 C22 126.3(3) . . ?
C1 C21 C22 117.2(3) . . ?
N1 C9 C4 122.4(3) . . ?
N1 C9 C8 113.8(3) . . ?
C4 C9 C8 123.8(3) . . ?
C3 C4 C9 116.1(3) . . ?
C3 C4 C5 127.1(3) . . ?
C9 C4 C5 116.7(3) . . ?
C3 C2 C1 119.7(3) . . ?
C3 C2 H2A 120.2 . . ?
C1 C2 H2A 120.2 . . ?
C12 C11 C10 118.3(3) . . ?
C12 C11 C18 119.2(3) . . ?
C10 C11 C18 122.2(3) . . ?
C2 C3 C4 120.6(3) . . ?
C2 C3 H3A 119.7 . . ?
C4 C3 H3A 119.7 . . ?
O C8 C7 126.3(3) . . ?
O C8 C9 116.1(2) . . ?
C7 C8 C9 117.6(3) . . ?
C14 C13 C12 117.3(3) . . ?
C14 C13 C20 121.2(3) . . ?
C12 C13 C20 121.4(3) . . ?
C13 C12 C11 122.7(3) . . ?
C13 C12 H12A 118.6 . . ?
C11 C12 H12A 118.6 . . ?
C13 C14 C15 123.0(3) . . ?
C13 C14 H14A 118.5 . . ?
C15 C14 H14A 118.5 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5A 120.2 . . ?
C4 C5 H5A 120.2 . . ?
C19 C18 C11 117.4(3) . . ?
C19 C18 H18A 121.3 . . ?
C11 C18 H18A 121.3 . . ?
C17 C16 C15 115.1(3) . . ?
C17 C16 H16A 108.5 . . ?
C15 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C14 C15 C10 118.2(3) . . ?
C14 C15 C16 119.2(3) . . ?
C10 C15 C16 122.6(3) . . ?
N1 C1 C2 120.1(3) . . ?
N1 C1 C21 113.6(2) . . ?
C2 C1 C21 126.3(3) . . ?
C21 C22 C23 111.6(3) . . ?
C21 C22 H22A 109.3 . . ?
C23 C22 H22A 109.3 . . ?
C21 C22 H22B 109.3 . . ?
C23 C22 H22B 109.3 . . ?
H22A C22 H22B 108.0 . . ?
C5 C6 C7 123.0(3) . . ?
C5 C6 H6A 118.5 . . ?
C7 C6 H6A 118.5 . . ?
C13 C20 H20A 109.5 . . ?
C13 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C13 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C28 C24 108.9(3) . . ?
C27 C28 Ti1 71.7(2) . . ?
C24 C28 Ti1 73.2(2) . . ?
C27 C28 H28A 125.5 . . ?
C24 C28 H28A 125.5 . . ?
Ti1 C28 H28A 125.5 . . ?
C28 C24 C25 108.2(3) . . ?
C28 C24 Ti1 73.68(19) . . ?
C25 C24 Ti1 71.15(19) . . ?
C28 C24 H24A 125.7 . . ?
C25 C24 H24A 125.7 . . ?
Ti1 C24 H24A 125.7 . . ?
C25 C26 C27 107.9(3) . . ?
C25 C26 Ti1 74.1(2) . . ?
C27 C26 Ti1 74.3(2) . . ?
C25 C26 H26A 125.6 . . ?
C27 C26 H26A 125.6 . . ?
Ti1 C26 H26A 125.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C25 C24 107.6(3) . . ?
C26 C25 Ti1 71.65(19) . . ?
C24 C25 Ti1 75.03(19) . . ?
C26 C25 H25A 125.9 . . ?
C24 C25 H25A 125.9 . . ?
Ti1 C25 H25A 125.9 . . ?
C28 C27 C26 107.4(3) . . ?
C28 C27 Ti1 75.1(2) . . ?
C26 C27 Ti1 71.0(2) . . ?
C28 C27 H27A 126.0 . . ?
C26 C27 H27A 126.0 . . ?
Ti1 C27 H27A 126.0 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
N1 Ti1 O C8 -2.3(2) . . . . ?
C26 Ti1 O C8 -156.3(2) . . . . ?
C25 Ti1 O C8 161.2(2) . . . . ?
C27 Ti1 O C8 -155.8(2) . . . . ?
N2 Ti1 O C8 -4.0(3) . . . . ?
C24 Ti1 O C8 149.1(2) . . . . ?
C28 Ti1 O C8 173.5(2) . . . . ?
Cl3 Ti1 O C8 73.8(2) . . . . ?
Cl2 Ti1 O C8 -78.3(2) . . . . ?
O Ti1 N1 C1 -177.0(3) . . . . ?
C26 Ti1 N1 C1 -41.4(4) . . . . ?
C25 Ti1 N1 C1 28.1(4) . . . . ?
C27 Ti1 N1 C1 -113.2(3) . . . . ?
N2 Ti1 N1 C1 2.0(2) . . . . ?
C24 Ti1 N1 C1 100.1(3) . . . . ?
C28 Ti1 N1 C1 174.2(3) . . . . ?
Cl3 Ti1 N1 C1 91.3(2) . . . . ?
Cl2 Ti1 N1 C1 -84.8(2) . . . . ?
O Ti1 N1 C9 2.48(19) . . . . ?
C26 Ti1 N1 C9 138.0(3) . . . . ?
C25 Ti1 N1 C9 -152.4(3) . . . . ?
C27 Ti1 N1 C9 66.2(3) . . . . ?
N2 Ti1 N1 C9 -178.6(2) . . . . ?
C24 Ti1 N1 C9 -80.4(3) . . . . ?
C28 Ti1 N1 C9 -6.3(4) . . . . ?
Cl3 Ti1 N1 C9 -89.28(19) . . . . ?
Cl2 Ti1 N1 C9 94.69(19) . . . . ?
O Ti1 N2 C21 -1.7(3) . . . . ?
N1 Ti1 N2 C21 -3.5(2) . . . . ?
C26 Ti1 N2 C21 155.5(2) . . . . ?
C25 Ti1 N2 C21 -170.4(2) . . . . ?
C27 Ti1 N2 C21 145.1(2) . . . . ?
C24 Ti1 N2 C21 -152.9(2) . . . . ?
C28 Ti1 N2 C21 -178.1(2) . . . . ?
Cl3 Ti1 N2 C21 -80.8(2) . . . . ?
Cl2 Ti1 N2 C21 74.5(2) . . . . ?
O Ti1 N2 C10 -177.4(2) . . . . ?
N1 Ti1 N2 C10 -179.2(2) . . . . ?
C26 Ti1 N2 C10 -20.2(2) . . . . ?
C25 Ti1 N2 C10 13.9(2) . . . . ?
C27 Ti1 N2 C10 -30.6(3) . . . . ?
C24 Ti1 N2 C10 31.4(3) . . . . ?
C28 Ti1 N2 C10 6.3(3) . . . . ?
Cl3 Ti1 N2 C10 103.6(2) . . . . ?
Cl2 Ti1 N2 C10 -101.1(2) . . . . ?
C21 N2 C10 C11 -84.7(4) . . . . ?
Ti1 N2 C10 C11 90.9(3) . . . . ?
C21 N2 C10 C15 94.9(3) . . . . ?
Ti1 N2 C10 C15 -89.5(3) . . . . ?
C10 N2 C21 C1 -179.2(2) . . . . ?
Ti1 N2 C21 C1 4.6(3) . . . . ?
C10 N2 C21 C22 1.0(4) . . . . ?
Ti1 N2 C21 C22 -175.2(2) . . . . ?
C1 N1 C9 C4 -1.6(4) . . . . ?
Ti1 N1 C9 C4 179.0(2) . . . . ?
C1 N1 C9 C8 177.2(3) . . . . ?
Ti1 N1 C9 C8 -2.3(3) . . . . ?
N1 C9 C4 C3 0.8(4) . . . . ?
C8 C9 C4 C3 -177.9(3) . . . . ?
N1 C9 C4 C5 179.1(3) . . . . ?
C8 C9 C4 C5 0.5(4) . . . . ?
C15 C10 C11 C12 2.7(5) . . . . ?
N2 C10 C11 C12 -177.7(3) . . . . ?
C15 C10 C11 C18 -171.7(3) . . . . ?
N2 C10 C11 C18 7.9(5) . . . . ?
C1 C2 C3 C4 -1.6(5) . . . . ?
C9 C4 C3 C2 0.8(5) . . . . ?
C5 C4 C3 C2 -177.3(3) . . . . ?
Ti1 O C8 C7 -178.5(2) . . . . ?
Ti1 O C8 C9 1.8(3) . . . . ?
C6 C7 C8 O -179.2(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
N1 C9 C8 O 0.5(4) . . . . ?
C4 C9 C8 O 179.2(3) . . . . ?
N1 C9 C8 C7 -179.2(3) . . . . ?
C4 C9 C8 C7 -0.5(4) . . . . ?
C14 C13 C12 C11 -1.8(5) . . . . ?
C20 C13 C12 C11 179.4(3) . . . . ?
C10 C11 C12 C13 -0.6(5) . . . . ?
C18 C11 C12 C13 174.0(3) . . . . ?
C12 C13 C14 C15 2.0(5) . . . . ?
C20 C13 C14 C15 -179.1(3) . . . . ?
C3 C4 C5 C6 177.7(3) . . . . ?
C9 C4 C5 C6 -0.5(4) . . . . ?
C12 C11 C18 C19 48.0(6) . . . . ?
C10 C11 C18 C19 -137.7(5) . . . . ?
C13 C14 C15 C10 0.0(5) . . . . ?
C13 C14 C15 C16 -177.0(3) . . . . ?
C11 C10 C15 C14 -2.4(5) . . . . ?
N2 C10 C15 C14 177.9(3) . . . . ?
C11 C10 C15 C16 174.5(3) . . . . ?
N2 C10 C15 C16 -5.1(5) . . . . ?
C17 C16 C15 C14 -44.4(5) . . . . ?
C17 C16 C15 C10 138.7(4) . . . . ?
C9 N1 C1 C2 0.7(4) . . . . ?
Ti1 N1 C1 C2 -179.9(2) . . . . ?
C9 N1 C1 C21 -179.8(3) . . . . ?
Ti1 N1 C1 C21 -0.4(4) . . . . ?
C3 C2 C1 N1 0.9(5) . . . . ?
C3 C2 C1 C21 -178.5(3) . . . . ?
N2 C21 C1 N1 -3.1(4) . . . . ?
C22 C21 C1 N1 176.8(3) . . . . ?
N2 C21 C1 C2 176.4(3) . . . . ?
C22 C21 C1 C2 -3.8(5) . . . . ?
N2 C21 C22 C23 -104.9(4) . . . . ?
C1 C21 C22 C23 75.3(4) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C8 C7 C6 C5 -0.5(5) . . . . ?
O Ti1 C28 C27 111.2(2) . . . . ?
N1 Ti1 C28 C27 120.0(3) . . . . ?
C26 Ti1 C28 C27 -38.5(2) . . . . ?
C25 Ti1 C28 C27 -80.1(2) . . . . ?
N2 Ti1 C28 C27 -70.9(3) . . . . ?
C24 Ti1 C28 C27 -117.1(3) . . . . ?
Cl3 Ti1 C28 C27 -162.7(2) . . . . ?
Cl2 Ti1 C28 C27 27.0(2) . . . . ?
O Ti1 C28 C24 -131.7(2) . . . . ?
N1 Ti1 C28 C24 -122.8(3) . . . . ?
C26 Ti1 C28 C24 78.6(3) . . . . ?
C25 Ti1 C28 C24 37.0(2) . . . . ?
C27 Ti1 C28 C24 117.1(3) . . . . ?
N2 Ti1 C28 C24 46.2(3) . . . . ?
Cl3 Ti1 C28 C24 -45.5(2) . . . . ?
Cl2 Ti1 C28 C24 144.1(2) . . . . ?
C27 C28 C24 C25 0.0(4) . . . . ?
Ti1 C28 C24 C25 -63.2(2) . . . . ?
C27 C28 C24 Ti1 63.2(2) . . . . ?
O Ti1 C24 C28 46.9(2) . . . . ?
N1 Ti1 C24 C28 124.5(3) . . . . ?
C26 Ti1 C24 C28 -78.4(3) . . . . ?
C25 Ti1 C24 C28 -116.4(3) . . . . ?
C27 Ti1 C24 C28 -36.2(2) . . . . ?
N2 Ti1 C24 C28 -148.8(2) . . . . ?
Cl3 Ti1 C24 C28 133.3(2) . . . . ?
Cl2 Ti1 C24 C28 -49.1(3) . . . . ?
O Ti1 C24 C25 163.3(2) . . . . ?
N1 Ti1 C24 C25 -119.2(3) . . . . ?
C26 Ti1 C24 C25 37.9(2) . . . . ?
C27 Ti1 C24 C25 80.2(3) . . . . ?
N2 Ti1 C24 C25 -32.4(3) . . . . ?
C28 Ti1 C24 C25 116.4(3) . . . . ?
Cl3 Ti1 C24 C25 -110.3(2) . . . . ?
Cl2 Ti1 C24 C25 67.3(3) . . . . ?
O Ti1 C26 C25 -113.4(2) . . . . ?
N1 Ti1 C26 C25 121.6(3) . . . . ?
C27 Ti1 C26 C25 -114.3(3) . . . . ?
N2 Ti1 C26 C25 81.6(2) . . . . ?
C24 Ti1 C26 C25 -37.4(2) . . . . ?
C28 Ti1 C26 C25 -77.5(2) . . . . ?
Cl3 Ti1 C26 C25 0.1(3) . . . . ?
Cl2 Ti1 C26 C25 164.1(2) . . . . ?
O Ti1 C26 C27 0.9(3) . . . . ?
N1 Ti1 C26 C27 -124.0(3) . . . . ?
C25 Ti1 C26 C27 114.3(3) . . . . ?
N2 Ti1 C26 C27 -164.1(2) . . . . ?
C24 Ti1 C26 C27 76.9(2) . . . . ?
C28 Ti1 C26 C27 36.8(2) . . . . ?
Cl3 Ti1 C26 C27 114.5(2) . . . . ?
Cl2 Ti1 C26 C27 -81.6(2) . . . . ?
C27 C26 C25 C24 -0.2(4) . . . . ?
Ti1 C26 C25 C24 67.0(2) . . . . ?
C27 C26 C25 Ti1 -67.2(2) . . . . ?
C28 C24 C25 C26 0.1(4) . . . . ?
Ti1 C24 C25 C26 -64.7(2) . . . . ?
C28 C24 C25 Ti1 64.9(2) . . . . ?
O Ti1 C25 C26 92.9(3) . . . . ?
N1 Ti1 C25 C26 -119.9(3) . . . . ?
C27 Ti1 C25 C26 38.4(2) . . . . ?
N2 Ti1 C25 C26 -95.3(2) . . . . ?
C24 Ti1 C25 C26 114.7(3) . . . . ?
C28 Ti1 C25 C26 78.5(2) . . . . ?
Cl3 Ti1 C25 C26 -179.9(2) . . . . ?
Cl2 Ti1 C25 C26 -17.1(2) . . . . ?
O Ti1 C25 C24 -21.9(3) . . . . ?
N1 Ti1 C25 C24 125.4(2) . . . . ?
C26 Ti1 C25 C24 -114.7(3) . . . . ?
C27 Ti1 C25 C24 -76.4(2) . . . . ?
N2 Ti1 C25 C24 149.9(2) . . . . ?
C28 Ti1 C25 C24 -36.2(2) . . . . ?
Cl3 Ti1 C25 C24 65.4(2) . . . . ?
Cl2 Ti1 C25 C24 -131.9(2) . . . . ?
C24 C28 C27 C26 -0.1(4) . . . . ?
Ti1 C28 C27 C26 64.1(2) . . . . ?
C24 C28 C27 Ti1 -64.2(2) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
Ti1 C26 C27 C28 -66.9(2) . . . . ?
C25 C26 C27 Ti1 67.1(2) . . . . ?
O Ti1 C27 C28 -64.4(2) . . . . ?
N1 Ti1 C27 C28 -125.4(3) . . . . ?
C26 Ti1 C27 C28 114.8(3) . . . . ?
C25 Ti1 C27 C28 77.0(2) . . . . ?
N2 Ti1 C27 C28 133.3(2) . . . . ?
C24 Ti1 C27 C28 36.1(2) . . . . ?
Cl3 Ti1 C27 C28 22.7(3) . . . . ?
Cl2 Ti1 C27 C28 -153.7(2) . . . . ?
O Ti1 C27 C26 -179.2(2) . . . . ?
N1 Ti1 C27 C26 119.8(3) . . . . ?
C25 Ti1 C27 C26 -37.8(2) . . . . ?
N2 Ti1 C27 C26 18.5(3) . . . . ?
C24 Ti1 C27 C26 -78.7(3) . . . . ?
C28 Ti1 C27 C26 -114.8(3) . . . . ?
Cl3 Ti1 C27 C26 -92.1(3) . . . . ?
Cl2 Ti1 C27 C26 91.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.540
_refine_diff_density_rms         0.161

#==END