Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2007

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Bun Yeoul Lee'
'Ui Gab Joung'
'Sang Hoon Lee'
'Jinil Park'
'Chun Ji Wu'

_publ_contact_author_name        'Bun Yeoul Lee'
_publ_contact_author_address     
;
Department of molecular science and technology
Ajou University
Suwon
443-749
SOUTH KOREA
;

_publ_contact_author_email       BUNYEOUL@AJOU.AC.KR

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Bimetallic Phenylene-Bridged Cp/amide Titanium
Complexes and their Olefin Polymerization
;

data_7
_database_code_depnum_ccdc_archive 'CCDC 652537'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H27 Cl4 N Ti2'
_chemical_formula_weight         603.10

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'
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   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                   12.3965(7)
_cell_length_b                   11.8196(7)
_cell_length_c                   19.4218(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.877(3)
_cell_angle_gamma                90.00
_cell_volume                     2839.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1232
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15378
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_av_sigmaI/netI    0.1754
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         27.45
_reflns_number_total             5352
_reflns_number_gt                2179
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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     
'calc w=1/[\s^2^(Fo^2^)+(0.0597P)^2^+0.4136P] 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         5352
_refine_ls_number_parameters     312
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2080
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1691
_refine_ls_wR_factor_gt          0.1331
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_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 0.38301(9) 0.19726(9) 0.20493(5) 0.0471(4) Uani 1 1 d . . .
Ti2 Ti 0.63277(9) 0.31538(10) 0.20457(5) 0.0499(4) Uani 1 1 d . . .
Cl1 Cl 0.35704(15) 0.29618(16) 0.30320(8) 0.0705(6) Uani 1 1 d . . .
Cl2 Cl 0.43212(17) 0.02210(15) 0.23836(9) 0.0750(6) Uani 1 1 d . . .
Cl3 Cl 0.63993(16) 0.21124(16) 0.30017(8) 0.0760(6) Uani 1 1 d . . .
Cl4 Cl 0.57603(16) 0.48811(15) 0.24096(9) 0.0690(6) Uani 1 1 d . . .
N1 N 0.5123(4) 0.2574(4) 0.1537(2) 0.0442(13) Uani 1 1 d . . .
C1 C 0.3300(5) 0.2209(5) 0.0925(3) 0.0446(17) Uani 1 1 d . . .
C2 C 0.2771(5) 0.3053(6) 0.1342(3) 0.0475(17) Uani 1 1 d . . .
C3 C 0.2070(5) 0.2481(7) 0.1820(3) 0.059(2) Uani 1 1 d . . .
H3 H 0.1640 0.2830 0.2131 0.071 Uiso 1 1 calc R . .
C4 C 0.2174(6) 0.1309(7) 0.1716(3) 0.059(2) Uani 1 1 d . . .
H4 H 0.1839 0.0745 0.1958 0.071 Uiso 1 1 calc R . .
C5 C 0.2916(5) 0.1125(6) 0.1150(3) 0.0546(19) Uani 1 1 d . . .
C6 C 0.2964(6) 0.4291(6) 0.1287(3) 0.064(2) Uani 1 1 d . . .
H6A H 0.3683 0.4420 0.1151 0.096 Uiso 1 1 calc R . .
H6B H 0.2882 0.4641 0.1727 0.096 Uiso 1 1 calc R . .
H6C H 0.2451 0.4611 0.0950 0.096 Uiso 1 1 calc R . .
C7 C 0.3238(6) 0.0007(5) 0.0832(3) 0.074(2) Uani 1 1 d . . .
H7A H 0.3966 0.0059 0.0696 0.111 Uiso 1 1 calc R . .
H7B H 0.2759 -0.0154 0.0435 0.111 Uiso 1 1 calc R . .
H7C H 0.3191 -0.0588 0.1165 0.111 Uiso 1 1 calc R . .
C8 C 0.4249(5) 0.2400(5) 0.0459(3) 0.0449(17) Uani 1 1 d . . .
C9 C 0.4348(6) 0.2439(5) -0.0262(3) 0.0493(18) Uani 1 1 d . . .
H9 H 0.3718 0.2306 -0.0538 0.059 Uiso 1 1 calc R . .
C10 C 0.5325(6) 0.2665(5) -0.0627(3) 0.0509(18) Uani 1 1 d . . .
C11 C 0.6244(6) 0.2839(5) -0.0262(3) 0.0526(18) Uani 1 1 d . . .
H11 H 0.6891 0.2973 -0.0464 0.063 Uiso 1 1 calc R . .
C12 C 0.6172(5) 0.2806(5) 0.0456(3) 0.0419(16) Uani 1 1 d . . .
C13 C 0.5192(5) 0.2591(5) 0.0808(3) 0.0388(15) Uani 1 1 d . . .
C14 C 0.5391(6) 0.2702(6) -0.1408(3) 0.070(2) Uani 1 1 d . . .
H14A H 0.6131 0.2789 -0.1514 0.104 Uiso 1 1 calc R . .
H14B H 0.4975 0.3330 -0.1594 0.104 Uiso 1 1 calc R . .
H14C H 0.5108 0.2011 -0.1607 0.104 Uiso 1 1 calc R . .
C15 C 0.7067(5) 0.3001(6) 0.0908(3) 0.0475(17) Uani 1 1 d . . .
C16 C 0.7525(5) 0.2125(6) 0.1304(3) 0.059(2) Uani 1 1 d . . .
C17 C 0.8134(6) 0.2660(7) 0.1791(3) 0.068(2) Uani 1 1 d . . .
H17 H 0.8554 0.2298 0.2140 0.081 Uiso 1 1 calc R . .
C18 C 0.8065(6) 0.3840(7) 0.1713(3) 0.069(2) Uani 1 1 d . . .
H18 H 0.8410 0.4376 0.2001 0.082 Uiso 1 1 calc R . .
C19 C 0.7411(6) 0.4054(6) 0.1148(3) 0.059(2) Uani 1 1 d . . .
C20 C 0.7355(6) 0.0885(6) 0.1234(4) 0.078(2) Uani 1 1 d . . .
H20A H 0.7554 0.0523 0.1666 0.118 Uiso 1 1 calc R . .
H20B H 0.7794 0.0595 0.0885 0.118 Uiso 1 1 calc R . .
H20C H 0.6607 0.0737 0.1105 0.118 Uiso 1 1 calc R . .
C21 C 0.7136(6) 0.5180(6) 0.0851(3) 0.075(2) Uani 1 1 d . . .
H21A H 0.7153 0.5733 0.1213 0.112 Uiso 1 1 calc R . .
H21B H 0.6425 0.5155 0.0622 0.112 Uiso 1 1 calc R . .
H21C H 0.7652 0.5380 0.0524 0.112 Uiso 1 1 calc R . .
C31 C 0.0550(8) 0.0886(10) 0.0228(8) 0.116(3) Uani 1 1 d . . .
H31 H 0.0945 0.1496 0.0413 0.139 Uiso 1 1 calc R . .
C32 C 0.0204(10) 0.0052(13) 0.0667(5) 0.108(3) Uani 1 1 d . . .
H32 H 0.0365 0.0136 0.1139 0.130 Uiso 1 1 calc R . .
C33 C -0.0327(8) -0.0831(11) 0.0454(7) 0.109(3) Uani 1 1 d . . .
H33 H -0.0540 -0.1390 0.0754 0.131 Uiso 1 1 calc R . .
C41 C 0.0297(17) 0.587(3) 0.037(2) 0.167(9) Uani 1 1 d . . .
H41 H 0.0495 0.6488 0.0647 0.200 Uiso 1 1 calc R . .
C42 C 0.0206(14) 0.487(5) 0.0637(8) 0.159(9) Uani 1 1 d . . .
H42 H 0.0376 0.4773 0.1107 0.191 Uiso 1 1 calc R . .
C43 C 0.010(2) 0.597(2) -0.028(2) 0.150(6) Uani 1 1 d . . .
H43 H 0.0190 0.6665 -0.0495 0.180 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 0.0541(8) 0.0495(8) 0.0369(6) -0.0009(6) -0.0032(5) -0.0023(7)
Ti2 0.0530(8) 0.0528(8) 0.0420(7) 0.0018(6) -0.0114(5) 0.0018(7)
Cl1 0.0710(14) 0.0919(16) 0.0482(10) -0.0209(10) 0.0003(9) 0.0030(12)
Cl2 0.0961(16) 0.0530(12) 0.0730(12) 0.0158(10) -0.0160(10) -0.0072(11)
Cl3 0.0870(16) 0.0838(15) 0.0545(10) 0.0193(10) -0.0144(9) 0.0108(12)
Cl4 0.0816(15) 0.0560(12) 0.0674(12) -0.0098(9) -0.0098(9) -0.0007(11)
N1 0.055(4) 0.043(3) 0.033(3) -0.004(2) -0.008(2) 0.005(3)
C1 0.049(4) 0.051(5) 0.033(3) 0.004(3) -0.005(3) 0.000(4)
C2 0.046(4) 0.058(5) 0.037(4) 0.000(4) -0.005(3) 0.002(4)
C3 0.041(5) 0.089(6) 0.047(4) -0.009(4) -0.005(3) 0.011(4)
C4 0.062(5) 0.062(6) 0.052(4) 0.006(4) -0.008(4) -0.018(4)
C5 0.059(5) 0.060(5) 0.044(4) -0.004(4) -0.009(3) -0.001(4)
C6 0.067(5) 0.055(5) 0.069(5) -0.001(4) -0.002(4) 0.016(4)
C7 0.101(7) 0.052(5) 0.066(5) -0.009(4) -0.013(4) -0.007(5)
C8 0.050(5) 0.038(4) 0.045(4) -0.005(3) -0.008(3) 0.000(3)
C9 0.075(5) 0.037(4) 0.033(4) -0.001(3) -0.014(3) 0.005(4)
C10 0.071(5) 0.042(4) 0.040(4) 0.003(3) 0.005(4) 0.006(4)
C11 0.056(5) 0.051(5) 0.051(4) 0.002(3) 0.003(3) 0.003(4)
C12 0.048(4) 0.038(4) 0.039(4) -0.002(3) -0.006(3) 0.004(3)
C13 0.046(4) 0.035(4) 0.036(4) 0.002(3) 0.002(3) -0.001(3)
C14 0.087(6) 0.089(6) 0.033(4) 0.003(4) 0.000(3) 0.006(5)
C15 0.046(4) 0.053(5) 0.044(4) 0.003(4) 0.004(3) -0.001(4)
C16 0.051(5) 0.066(6) 0.058(4) 0.010(4) -0.007(4) 0.007(4)
C17 0.046(5) 0.088(7) 0.066(5) 0.004(5) -0.012(4) 0.013(5)
C18 0.057(5) 0.080(6) 0.065(5) -0.004(4) -0.023(4) -0.006(5)
C19 0.064(5) 0.057(5) 0.054(5) 0.012(4) 0.002(4) -0.006(4)
C20 0.087(6) 0.059(6) 0.085(5) 0.000(4) -0.022(4) 0.024(5)
C21 0.092(6) 0.062(5) 0.070(5) 0.009(4) -0.002(4) -0.014(5)
C31 0.104(9) 0.114(9) 0.122(9) 0.002(8) -0.040(8) 0.008(7)
C32 0.108(9) 0.150(11) 0.061(6) 0.004(8) -0.029(6) 0.004(8)
C33 0.078(8) 0.128(11) 0.118(10) 0.044(8) -0.019(6) -0.001(7)
C41 0.110(11) 0.20(2) 0.20(2) -0.133(16) 0.077(13) -0.039(13)
C42 0.088(11) 0.30(3) 0.081(8) -0.006(18) -0.030(7) 0.048(19)
C43 0.123(16) 0.132(15) 0.207(19) 0.053(13) 0.095(15) 0.056(13)

_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 N1 2.069(5) . ?
Ti1 C2 2.236(6) . ?
Ti1 Cl2 2.242(2) . ?
Ti1 C4 2.251(7) . ?
Ti1 C5 2.252(6) . ?
Ti1 C1 2.255(5) . ?
Ti1 C3 2.277(6) . ?
Ti1 Cl1 2.2796(18) . ?
Ti1 Ti2 3.3967(17) . ?
Ti2 N1 1.864(5) . ?
Ti2 Cl3 2.2243(19) . ?
Ti2 Cl4 2.287(2) . ?
Ti2 C17 2.398(7) . ?
Ti2 C18 2.429(8) . ?
Ti2 C15 2.456(6) . ?
Ti2 C16 2.460(7) . ?
Ti2 C19 2.509(7) . ?
N1 C13 1.424(6) . ?
C1 C5 1.445(8) . ?
C1 C2 1.467(8) . ?
C1 C8 1.548(9) . ?
C2 C3 1.477(9) . ?
C2 C6 1.488(8) . ?
C3 C4 1.406(9) . ?
C4 C5 1.496(9) . ?
C5 C7 1.523(8) . ?
C8 C13 1.332(8) . ?
C8 C9 1.415(8) . ?
C9 C10 1.469(9) . ?
C10 C11 1.317(8) . ?
C10 C14 1.524(8) . ?
C11 C12 1.405(8) . ?
C12 C15 1.386(8) . ?
C12 C13 1.456(8) . ?
C15 C19 1.387(8) . ?
C15 C16 1.388(8) . ?
C16 C17 1.331(8) . ?
C16 C20 1.484(9) . ?
C17 C18 1.405(9) . ?
C18 C19 1.344(8) . ?
C19 C21 1.480(8) . ?
C31 C33 1.337(13) 3 ?
C31 C32 1.391(13) . ?
C32 C33 1.287(12) . ?
C33 C31 1.337(13) 3 ?
C41 C43 1.287(19) . ?
C41 C42 1.29(2) . ?
C42 C43 1.250(18) 3_565 ?
C43 C42 1.250(18) 3_565 ?

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 Ti1 C2 87.2(2) . . ?
N1 Ti1 Cl2 104.63(15) . . ?
C2 Ti1 Cl2 147.37(18) . . ?
N1 Ti1 C4 134.6(2) . . ?
C2 Ti1 C4 62.3(2) . . ?
Cl2 Ti1 C4 89.2(2) . . ?
N1 Ti1 C5 98.4(2) . . ?
C2 Ti1 C5 62.2(2) . . ?
Cl2 Ti1 C5 85.76(18) . . ?
C4 Ti1 C5 38.8(2) . . ?
N1 Ti1 C1 71.1(2) . . ?
C2 Ti1 C1 38.1(2) . . ?
Cl2 Ti1 C1 116.79(18) . . ?
C4 Ti1 C1 64.2(2) . . ?
C5 Ti1 C1 37.4(2) . . ?
N1 Ti1 C3 125.3(2) . . ?
C2 Ti1 C3 38.2(2) . . ?
Cl2 Ti1 C3 122.5(2) . . ?
C4 Ti1 C3 36.2(2) . . ?
C5 Ti1 C3 62.6(2) . . ?
C1 Ti1 C3 64.2(2) . . ?
N1 Ti1 Cl1 112.60(14) . . ?
C2 Ti1 Cl1 96.38(17) . . ?
Cl2 Ti1 Cl1 106.39(8) . . ?
C4 Ti1 Cl1 104.0(2) . . ?
C5 Ti1 Cl1 141.77(19) . . ?
C1 Ti1 Cl1 134.33(18) . . ?
C3 Ti1 Cl1 80.86(18) . . ?
N1 Ti1 Ti2 28.58(11) . . ?
C2 Ti1 Ti2 105.17(18) . . ?
Cl2 Ti1 Ti2 98.65(7) . . ?
C4 Ti1 Ti2 162.95(17) . . ?
C5 Ti1 Ti2 126.31(19) . . ?
C1 Ti1 Ti2 98.81(17) . . ?
C3 Ti1 Ti2 138.8(2) . . ?
Cl1 Ti1 Ti2 88.35(6) . . ?
N1 Ti2 Cl3 102.96(16) . . ?
N1 Ti2 Cl4 103.88(16) . . ?
Cl3 Ti2 Cl4 103.40(8) . . ?
N1 Ti2 C17 121.8(2) . . ?
Cl3 Ti2 C17 93.00(18) . . ?
Cl4 Ti2 C17 126.3(2) . . ?
N1 Ti2 C18 132.4(2) . . ?
Cl3 Ti2 C18 114.86(18) . . ?
Cl4 Ti2 C18 94.6(2) . . ?
C17 Ti2 C18 33.8(2) . . ?
N1 Ti2 C15 80.2(2) . . ?
Cl3 Ti2 C15 135.58(17) . . ?
Cl4 Ti2 C15 119.02(17) . . ?
C17 Ti2 C15 52.1(2) . . ?
C18 Ti2 C15 52.7(2) . . ?
N1 Ti2 C16 90.1(2) . . ?
Cl3 Ti2 C16 102.94(17) . . ?
Cl4 Ti2 C16 146.41(19) . . ?
C17 Ti2 C16 31.8(2) . . ?
C18 Ti2 C16 55.1(2) . . ?
C15 Ti2 C16 32.81(19) . . ?
N1 Ti2 C19 103.6(2) . . ?
Cl3 Ti2 C19 145.27(18) . . ?
Cl4 Ti2 C19 91.51(18) . . ?
C17 Ti2 C19 53.7(2) . . ?
C18 Ti2 C19 31.5(2) . . ?
C15 Ti2 C19 32.42(19) . . ?
C16 Ti2 C19 55.2(2) . . ?
N1 Ti2 Ti1 32.06(14) . . ?
Cl3 Ti2 Ti1 75.87(6) . . ?
Cl4 Ti2 Ti1 93.83(6) . . ?
C17 Ti2 Ti1 139.9(2) . . ?
C18 Ti2 Ti1 164.23(16) . . ?
C15 Ti2 Ti1 111.55(16) . . ?
C16 Ti2 Ti1 112.59(18) . . ?
C19 Ti2 Ti1 134.97(16) . . ?
C13 N1 Ti2 114.9(4) . . ?
C13 N1 Ti1 125.7(4) . . ?
Ti2 N1 Ti1 119.4(2) . . ?
C5 C1 C2 105.5(5) . . ?
C5 C1 C8 125.8(6) . . ?
C2 C1 C8 127.5(6) . . ?
C5 C1 Ti1 71.2(3) . . ?
C2 C1 Ti1 70.2(3) . . ?
C8 C1 Ti1 113.6(4) . . ?
C1 C2 C3 109.8(6) . . ?
C1 C2 C6 123.3(6) . . ?
C3 C2 C6 126.8(6) . . ?
C1 C2 Ti1 71.7(3) . . ?
C3 C2 Ti1 72.4(3) . . ?
C6 C2 Ti1 121.0(4) . . ?
C4 C3 C2 107.3(6) . . ?
C4 C3 Ti1 70.9(4) . . ?
C2 C3 Ti1 69.4(3) . . ?
C3 C4 C5 108.4(6) . . ?
C3 C4 Ti1 72.9(4) . . ?
C5 C4 Ti1 70.6(4) . . ?
C1 C5 C4 108.9(6) . . ?
C1 C5 C7 123.1(6) . . ?
C4 C5 C7 128.0(7) . . ?
C1 C5 Ti1 71.4(3) . . ?
C4 C5 Ti1 70.6(3) . . ?
C7 C5 Ti1 124.7(4) . . ?
C13 C8 C9 111.5(6) . . ?
C13 C8 C1 113.8(5) . . ?
C9 C8 C1 134.7(6) . . ?
C8 C9 C10 127.9(6) . . ?
C11 C10 C9 118.7(6) . . ?
C11 C10 C14 115.4(7) . . ?
C9 C10 C14 125.9(6) . . ?
C10 C11 C12 114.8(6) . . ?
C15 C12 C11 121.5(6) . . ?
C15 C12 C13 112.9(5) . . ?
C11 C12 C13 125.6(5) . . ?
C8 C13 N1 113.2(6) . . ?
C8 C13 C12 121.5(5) . . ?
N1 C13 C12 125.3(5) . . ?
C12 C15 C19 125.2(6) . . ?
C12 C15 C16 120.4(6) . . ?
C19 C15 C16 112.3(6) . . ?
C12 C15 Ti2 104.5(4) . . ?
C19 C15 Ti2 75.9(4) . . ?
C16 C15 Ti2 73.7(4) . . ?
C17 C16 C15 103.3(7) . . ?
C17 C16 C20 127.2(7) . . ?
C15 C16 C20 129.4(6) . . ?
C17 C16 Ti2 71.6(4) . . ?
C15 C16 Ti2 73.4(4) . . ?
C20 C16 Ti2 117.0(5) . . ?
C16 C17 C18 111.6(6) . . ?
C16 C17 Ti2 76.7(4) . . ?
C18 C17 Ti2 74.3(4) . . ?
C19 C18 C17 107.7(6) . . ?
C19 C18 Ti2 77.5(4) . . ?
C17 C18 Ti2 71.9(4) . . ?
C18 C19 C15 105.1(6) . . ?
C18 C19 C21 126.8(7) . . ?
C15 C19 C21 128.2(6) . . ?
C18 C19 Ti2 71.0(4) . . ?
C15 C19 Ti2 71.7(4) . . ?
C21 C19 Ti2 122.1(5) . . ?
C33 C31 C32 121.5(10) 3 . ?
C33 C32 C31 123.3(9) . . ?
C32 C33 C31 115.1(10) . 3 ?
C43 C41 C42 117.6(16) . . ?
C43 C42 C41 122.4(17) 3_565 . ?
C42 C43 C41 120.0(16) 3_565 . ?

_diffrn_measured_fraction_theta_max 0.825
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.825
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.376
_refine_diff_density_rms         0.081