# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Simon J Lancaster'
_publ_contact_author_email       S.LANCASTER@UEA.AC.UK

_publ_section_title              
;
Mononuclear Ti?N Complexes formed by the Facile
Multiple Deprotonation of H3N*B(C6F5)3: the Importance of Chloride
Ligands
;
loop_
_publ_author_name
'Simon J Lancaster'
'William Clegg'
'Anna-Marie Fuller'
'Ross W Harrington'
'David L Hughes'

# Attachment 'Fuller_et_al_annaf45_revision.cif'

data_annaf45
_database_code_depnum_ccdc_archive 'CCDC 696254'

_audit_creation_method           SHELXL-97

_chemical_formula_structural     
;
'[TiCl(NH(CH3)2)2(N(CH3)2)2]+ [TiCl2(NH(CH3)2)2NB(C6F5)3]- 0.5(CH2Cl2)'
;
_chemical_name_common            
;'(TiCl(NH(CH3)2)2(N(CH3)2)2)+ (TiCl2(NH(CH3)2)2NB(C6F5)3)-
0.5(CH2Cl2)'
;
_chemical_melting_point          ?
_chemical_formula_moiety         
;
'C22 H14 B Cl2 F15 N3 Ti +, C8 H26 Cl N4 Ti -,0.5 C H2 Cl2'
;
_chemical_formula_sum            'C30.5 H41 B1 Cl4 F15 N7 Ti2'
_chemical_formula_weight         1039.11

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'
B B 0.0013 0.0007 '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'
F F 0.0171 0.0103 '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           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.756(13)
_cell_length_b                   13.228(16)
_cell_length_c                   16.627(19)
_cell_angle_alpha                77.136(13)
_cell_angle_beta                 72.104(13)
_cell_angle_gamma                82.074(13)
_cell_volume                     2189(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    923
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      28.56

_exptl_crystal_description       slab
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1050
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_process_details   'Bruker SADABS'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.6393
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       'fine-slice \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        5
_diffrn_reflns_number            22679
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         27.19
_reflns_number_total             12204
_reflns_number_gt                8579
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 12008)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_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^)+(0.0751P)^2^] 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         12204
_refine_ls_number_parameters     580
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1491
_refine_ls_wR_factor_gt          0.1382
_refine_ls_goodness_of_fit_ref   0.933
_refine_ls_restrained_S_all      0.933
_refine_ls_shift/su_max          0.001
_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
H1 H 0.316(3) 0.245(2) 0.631(2) 0.034(9) Uiso 1 1 d . . .
H11 H 0.001(3) 0.336(2) 0.9026(18) 0.026(7) Uiso 1 1 d . . .
H81 H 0.970(3) 0.003(3) 0.277(2) 0.045(10) Uiso 1 1 d . . .
H91 H 0.863(4) 0.367(3) 0.354(2) 0.054(10) Uiso 1 1 d . . .
Ti1 Ti 0.16187(4) 0.30001(3) 0.76106(3) 0.02229(10) Uani 1 1 d . . .
Cl3 Cl 0.05396(6) 0.46485(5) 0.72128(4) 0.03095(14) Uani 1 1 d . . .
Cl2 Cl 0.15672(7) 0.11869(5) 0.76354(4) 0.03398(15) Uani 1 1 d . . .
N1 N 0.2741(2) 0.30222(19) 0.62399(14) 0.0304(5) Uani 1 1 d . . .
C2 C 0.3620(3) 0.3867(3) 0.58385(19) 0.0437(7) Uani 1 1 d . . .
H2A H 0.4238 0.3828 0.6157 0.066 Uiso 1 1 calc R . .
H2B H 0.3114 0.4525 0.5840 0.066 Uiso 1 1 calc R . .
H2C H 0.4080 0.3800 0.5256 0.066 Uiso 1 1 calc R . .
C3 C 0.1917(3) 0.2951(3) 0.56842(18) 0.0438(7) Uani 1 1 d . . .
H3A H 0.2468 0.2897 0.5117 0.066 Uiso 1 1 calc R . .
H3B H 0.1325 0.3563 0.5652 0.066 Uiso 1 1 calc R . .
H3C H 0.1424 0.2348 0.5925 0.066 Uiso 1 1 calc R . .
N11 N 0.0075(2) 0.27826(17) 0.88579(14) 0.0264(4) Uani 1 1 d . . .
C12 C 0.0425(3) 0.1996(2) 0.95528(17) 0.0358(6) Uani 1 1 d . . .
H12A H 0.0574 0.1325 0.9396 0.054 Uiso 1 1 calc R . .
H12B H -0.0278 0.1983 1.0076 0.054 Uiso 1 1 calc R . .
H12C H 0.1207 0.2171 0.9638 0.054 Uiso 1 1 calc R . .
C13 C -0.1233(3) 0.2624(2) 0.8811(2) 0.0378(6) Uani 1 1 d . . .
H13A H -0.1859 0.2616 0.9366 0.057 Uiso 1 1 calc R . .
H13B H -0.1202 0.1974 0.8637 0.057 Uiso 1 1 calc R . .
H13C H -0.1488 0.3180 0.8398 0.057 Uiso 1 1 calc R . .
N21 N 0.28513(19) 0.31396(15) 0.79817(12) 0.0229(4) Uani 1 1 d . . .
B22 B 0.3977(3) 0.2979(2) 0.83862(17) 0.0222(5) Uani 1 1 d . . .
F32 F 0.57013(14) 0.27887(11) 0.94409(9) 0.0290(3) Uani 1 1 d . . .
F33 F 0.54056(16) 0.37019(12) 1.07861(10) 0.0344(4) Uani 1 1 d . . .
F34 F 0.32192(17) 0.49643(13) 1.13258(10) 0.0379(4) Uani 1 1 d . . .
F35 F 0.13019(16) 0.52422(13) 1.05164(12) 0.0426(4) Uani 1 1 d . . .
F36 F 0.15552(14) 0.43467(12) 0.92107(10) 0.0328(3) Uani 1 1 d . . .
F42 F 0.68715(14) 0.21554(11) 0.77616(10) 0.0296(3) Uani 1 1 d . . .
F43 F 0.87702(14) 0.32172(12) 0.66213(10) 0.0345(4) Uani 1 1 d . . .
F44 F 0.83301(16) 0.52845(13) 0.59790(10) 0.0402(4) Uani 1 1 d . . .
F45 F 0.58800(16) 0.62365(12) 0.64996(11) 0.0388(4) Uani 1 1 d . . .
F46 F 0.39179(14) 0.51571(11) 0.75902(10) 0.0321(3) Uani 1 1 d . . .
F52 F 0.50316(16) 0.17061(11) 0.70772(9) 0.0321(3) Uani 1 1 d . . .
F53 F 0.5192(2) -0.03609(13) 0.72922(11) 0.0457(4) Uani 1 1 d . . .
F54 F 0.4357(2) -0.15484(12) 0.88840(12) 0.0476(5) Uani 1 1 d . . .
F55 F 0.33909(17) -0.06091(12) 1.02909(10) 0.0383(4) Uani 1 1 d . . .
F56 F 0.33463(15) 0.14321(11) 1.01118(9) 0.0312(3) Uani 1 1 d . . .
C31 C 0.3652(2) 0.35007(17) 0.92531(14) 0.0220(4) Uani 1 1 d . . .
C32 C 0.4583(2) 0.33861(18) 0.97000(15) 0.0238(5) Uani 1 1 d . . .
C33 C 0.4462(3) 0.38465(19) 1.03859(16) 0.0266(5) Uani 1 1 d . . .
C34 C 0.3350(3) 0.44867(19) 1.06664(16) 0.0278(5) Uani 1 1 d . . .
C35 C 0.2393(3) 0.46268(19) 1.02563(17) 0.0287(5) Uani 1 1 d . . .
C36 C 0.2551(2) 0.41467(18) 0.95699(16) 0.0249(5) Uani 1 1 d . . .
C41 C 0.5269(2) 0.35788(18) 0.77097(14) 0.0229(5) Uani 1 1 d . . .
C42 C 0.6539(2) 0.31582(18) 0.74506(15) 0.0242(5) Uani 1 1 d . . .
C43 C 0.7570(2) 0.3702(2) 0.68709(16) 0.0271(5) Uani 1 1 d . . .
C44 C 0.7350(3) 0.4739(2) 0.65453(16) 0.0301(5) Uani 1 1 d . . .
C45 C 0.6110(3) 0.52133(19) 0.67985(16) 0.0285(5) Uani 1 1 d . . .
C46 C 0.5108(2) 0.46344(19) 0.73615(16) 0.0256(5) Uani 1 1 d . . .
C51 C 0.4231(2) 0.16902(18) 0.85837(15) 0.0243(5) Uani 1 1 d . . .
C52 C 0.4664(2) 0.11621(19) 0.79005(16) 0.0274(5) Uani 1 1 d . . .
C53 C 0.4740(3) 0.0096(2) 0.79896(17) 0.0321(6) Uani 1 1 d . . .
C54 C 0.4324(3) -0.0509(2) 0.87941(19) 0.0342(6) Uani 1 1 d . . .
C55 C 0.3841(3) -0.00336(19) 0.94973(17) 0.0296(5) Uani 1 1 d . . .
C56 C 0.3830(2) 0.10414(18) 0.93789(15) 0.0256(5) Uani 1 1 d . . .
Ti2 Ti 0.94529(4) 0.17642(3) 0.32589(3) 0.02533(11) Uani 1 1 d . . .
Cl4 Cl 0.83354(7) 0.06550(5) 0.44812(5) 0.04037(17) Uani 1 1 d . . .
N61 N 1.1089(2) 0.22026(17) 0.31033(14) 0.0315(5) Uani 1 1 d . . .
C62 C 1.1718(3) 0.1803(3) 0.3790(2) 0.0485(8) Uani 1 1 d . . .
H62A H 1.2557 0.1460 0.3558 0.073 Uiso 1 1 calc R . .
H62B H 1.1177 0.1318 0.4233 0.073 Uiso 1 1 calc R . .
H62C H 1.1830 0.2370 0.4029 0.073 Uiso 1 1 calc R . .
C63 C 1.1893(3) 0.2911(3) 0.2398(2) 0.0514(9) Uani 1 1 d . . .
H63A H 1.1944 0.3532 0.2591 0.077 Uiso 1 1 calc R . .
H63B H 1.1508 0.3086 0.1930 0.077 Uiso 1 1 calc R . .
H63C H 1.2757 0.2583 0.2207 0.077 Uiso 1 1 calc R . .
N71 N 0.8739(2) 0.22744(17) 0.23459(15) 0.0348(5) Uani 1 1 d . . .
C72 C 0.8929(4) 0.3260(2) 0.17246(19) 0.0446(7) Uani 1 1 d . . .
H72A H 0.9364 0.3121 0.1158 0.067 Uiso 1 1 calc R . .
H72B H 0.9454 0.3675 0.1878 0.067 Uiso 1 1 calc R . .
H72C H 0.8093 0.3628 0.1731 0.067 Uiso 1 1 calc R . .
C73 C 0.7732(4) 0.1695(3) 0.2265(3) 0.0535(9) Uani 1 1 d . . .
H73A H 0.6957 0.2148 0.2255 0.080 Uiso 1 1 calc R . .
H73B H 0.7528 0.1128 0.2747 0.080 Uiso 1 1 calc R . .
H73C H 0.8050 0.1427 0.1741 0.080 Uiso 1 1 calc R . .
N81 N 1.0312(3) 0.03044(18) 0.27774(16) 0.0342(5) Uani 1 1 d . . .
C82 C 1.1129(4) 0.0510(3) 0.1867(2) 0.0497(8) Uani 1 1 d . . .
H82A H 1.1892 0.0842 0.1826 0.074 Uiso 1 1 calc R . .
H82B H 1.0630 0.0957 0.1519 0.074 Uiso 1 1 calc R . .
H82C H 1.1394 -0.0135 0.1666 0.074 Uiso 1 1 calc R . .
C83 C 1.1058(4) -0.0440(2) 0.3295(2) 0.0508(8) Uani 1 1 d . . .
H83A H 1.1216 -0.1094 0.3108 0.076 Uiso 1 1 calc R . .
H83B H 1.0563 -0.0537 0.3891 0.076 Uiso 1 1 calc R . .
H83C H 1.1879 -0.0173 0.3222 0.076 Uiso 1 1 calc R . .
N91 N 0.8388(2) 0.30552(18) 0.39200(15) 0.0343(5) Uani 1 1 d . . .
C92 C 0.8753(4) 0.3137(3) 0.4692(2) 0.0540(9) Uani 1 1 d . . .
H92A H 0.8277 0.3731 0.4917 0.081 Uiso 1 1 calc R . .
H92B H 0.9677 0.3214 0.4538 0.081 Uiso 1 1 calc R . .
H92C H 0.8543 0.2520 0.5123 0.081 Uiso 1 1 calc R . .
C93 C 0.6943(3) 0.3096(2) 0.4097(2) 0.0515(9) Uani 1 1 d . . .
H93A H 0.6614 0.2487 0.4505 0.077 Uiso 1 1 calc R . .
H93B H 0.6733 0.3120 0.3571 0.077 Uiso 1 1 calc R . .
H93C H 0.6548 0.3705 0.4327 0.077 Uiso 1 1 calc R . .
C9 C 0.5066(9) 0.9899(8) 0.4593(6) 0.072(3) Uani 0.50 1 d P . .
Cl9A Cl 0.5351(6) 0.8954(6) 0.5453(5) 0.0551(15) Uiso 0.290(14) 1 d P . .
Cl9B Cl 0.4411(6) 1.1004(8) 0.5053(10) 0.061(2) Uiso 0.213(10) 1 d P . .
Cl9C Cl 0.4466(5) 1.1265(7) 0.4736(6) 0.0494(19) Uiso 0.288(17) 1 d P . .
Cl9D Cl 0.4541(6) 1.0744(6) 0.5462(7) 0.072(2) Uiso 0.209(6) 1 d P . .

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 0.0221(2) 0.0205(2) 0.0246(2) -0.00472(16) -0.00735(16) -0.00059(15)
Cl3 0.0318(3) 0.0233(3) 0.0371(3) -0.0029(2) -0.0126(3) 0.0017(2)
Cl2 0.0374(4) 0.0242(3) 0.0428(4) -0.0105(3) -0.0117(3) -0.0034(2)
N1 0.0306(12) 0.0329(12) 0.0288(11) -0.0075(9) -0.0095(9) -0.0013(9)
C2 0.0430(17) 0.0496(18) 0.0338(15) -0.0041(13) -0.0015(12) -0.0157(14)
C3 0.0443(17) 0.062(2) 0.0284(13) -0.0103(13) -0.0131(12) -0.0070(15)
N11 0.0214(10) 0.0254(10) 0.0332(11) -0.0077(9) -0.0078(8) -0.0013(8)
C12 0.0347(15) 0.0398(15) 0.0295(13) -0.0023(11) -0.0084(11) -0.0007(12)
C13 0.0257(14) 0.0426(16) 0.0464(16) -0.0099(13) -0.0100(12) -0.0053(11)
N21 0.0227(10) 0.0205(9) 0.0230(9) -0.0036(7) -0.0038(8) -0.0010(7)
B22 0.0206(12) 0.0179(11) 0.0262(12) -0.0031(10) -0.0061(10) 0.0016(9)
F32 0.0239(7) 0.0290(7) 0.0348(8) -0.0064(6) -0.0116(6) 0.0035(6)
F33 0.0418(9) 0.0301(8) 0.0383(8) -0.0021(6) -0.0238(7) -0.0053(7)
F34 0.0481(10) 0.0376(9) 0.0306(8) -0.0149(7) -0.0067(7) -0.0085(7)
F35 0.0309(9) 0.0426(10) 0.0559(11) -0.0293(8) -0.0056(8) 0.0083(7)
F36 0.0225(7) 0.0350(8) 0.0450(9) -0.0155(7) -0.0140(7) 0.0070(6)
F42 0.0240(7) 0.0224(7) 0.0390(8) -0.0052(6) -0.0067(6) 0.0029(5)
F43 0.0203(7) 0.0397(9) 0.0395(9) -0.0113(7) -0.0006(6) -0.0008(6)
F44 0.0321(9) 0.0448(10) 0.0350(8) 0.0051(7) -0.0018(7) -0.0128(7)
F45 0.0390(9) 0.0247(8) 0.0457(9) 0.0082(7) -0.0108(7) -0.0061(7)
F46 0.0249(8) 0.0236(7) 0.0418(8) -0.0013(6) -0.0071(6) 0.0036(6)
F52 0.0380(9) 0.0295(8) 0.0269(7) -0.0060(6) -0.0064(6) -0.0013(6)
F53 0.0660(13) 0.0309(9) 0.0435(10) -0.0185(7) -0.0157(9) 0.0047(8)
F54 0.0750(13) 0.0162(7) 0.0568(11) -0.0035(7) -0.0304(10) 0.0001(8)
F55 0.0491(10) 0.0243(8) 0.0378(9) 0.0068(6) -0.0138(8) -0.0079(7)
F56 0.0374(9) 0.0261(7) 0.0262(7) -0.0029(6) -0.0052(6) -0.0024(6)
C31 0.0222(11) 0.0187(10) 0.0234(10) 0.0005(8) -0.0071(9) -0.0023(8)
C32 0.0239(12) 0.0196(11) 0.0254(11) -0.0015(9) -0.0054(9) -0.0017(8)
C33 0.0306(13) 0.0218(11) 0.0291(12) 0.0013(9) -0.0132(10) -0.0067(9)
C34 0.0355(14) 0.0232(12) 0.0244(11) -0.0058(9) -0.0052(10) -0.0066(10)
C35 0.0259(12) 0.0244(12) 0.0332(13) -0.0096(10) -0.0021(10) -0.0007(9)
C36 0.0225(12) 0.0226(11) 0.0301(12) -0.0054(9) -0.0085(9) -0.0004(9)
C41 0.0210(11) 0.0243(11) 0.0222(10) -0.0027(9) -0.0056(9) -0.0016(9)
C42 0.0211(11) 0.0237(11) 0.0278(11) -0.0063(9) -0.0063(9) -0.0005(9)
C43 0.0203(12) 0.0337(13) 0.0262(11) -0.0092(10) -0.0021(9) -0.0031(10)
C44 0.0278(13) 0.0341(14) 0.0259(12) 0.0016(10) -0.0054(10) -0.0118(10)
C45 0.0320(13) 0.0245(12) 0.0273(12) 0.0014(9) -0.0096(10) -0.0046(10)
C46 0.0216(12) 0.0267(12) 0.0280(12) -0.0050(9) -0.0077(9) 0.0003(9)
C51 0.0211(11) 0.0230(11) 0.0287(12) -0.0035(9) -0.0087(9) -0.0003(9)
C52 0.0264(12) 0.0242(12) 0.0303(12) -0.0030(9) -0.0084(10) -0.0005(9)
C53 0.0382(15) 0.0254(12) 0.0356(13) -0.0108(10) -0.0133(11) 0.0027(10)
C54 0.0433(16) 0.0188(12) 0.0441(15) -0.0043(11) -0.0199(13) 0.0002(10)
C55 0.0305(13) 0.0227(12) 0.0346(13) 0.0031(10) -0.0141(11) -0.0019(10)
C56 0.0251(12) 0.0232(11) 0.0279(12) -0.0054(9) -0.0071(9) 0.0000(9)
Ti2 0.0280(2) 0.0203(2) 0.0266(2) -0.00246(16) -0.00706(17) -0.00342(16)
Cl4 0.0364(4) 0.0286(3) 0.0424(4) 0.0053(3) -0.0002(3) -0.0021(3)
N61 0.0335(12) 0.0273(11) 0.0334(11) -0.0048(9) -0.0079(9) -0.0063(9)
C62 0.0478(19) 0.056(2) 0.0489(18) -0.0054(15) -0.0250(15) -0.0087(16)
C63 0.0489(19) 0.0496(19) 0.0513(19) 0.0072(15) -0.0123(15) -0.0215(16)
N71 0.0448(14) 0.0268(11) 0.0373(12) -0.0044(9) -0.0198(11) -0.0016(10)
C72 0.065(2) 0.0312(15) 0.0387(15) -0.0030(12) -0.0227(15) 0.0029(14)
C73 0.056(2) 0.0433(18) 0.074(2) -0.0116(17) -0.0372(19) -0.0034(16)
N81 0.0392(14) 0.0269(11) 0.0379(12) -0.0109(9) -0.0085(10) -0.0056(10)
C82 0.057(2) 0.0451(18) 0.0408(17) -0.0183(14) 0.0013(15) -0.0010(15)
C83 0.059(2) 0.0345(16) 0.055(2) -0.0120(14) -0.0161(17) 0.0162(15)
N91 0.0389(13) 0.0257(11) 0.0316(11) -0.0043(9) -0.0022(10) -0.0007(9)
C92 0.078(3) 0.0456(19) 0.0372(16) -0.0176(14) -0.0124(16) 0.0035(17)
C93 0.0394(18) 0.0336(16) 0.066(2) -0.0051(15) 0.0000(16) 0.0067(13)
C9 0.053(5) 0.063(5) 0.081(6) 0.023(5) -0.018(5) 0.001(4)

_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 N21 1.671(3) . ?
Ti1 N11 2.211(3) . ?
Ti1 N1 2.223(3) . ?
Ti1 Cl3 2.381(2) . ?
Ti1 Cl2 2.398(3) . ?
N1 C2 1.469(4) . ?
N1 C3 1.488(4) . ?
N1 H1 0.83(3) . ?
C2 H2A 0.960 . ?
C2 H2B 0.960 . ?
C2 H2C 0.960 . ?
C3 H3A 0.960 . ?
C3 H3B 0.960 . ?
C3 H3C 0.960 . ?
N11 C12 1.477(4) . ?
N11 C13 1.479(4) . ?
N11 H11 0.85(3) . ?
C12 H12A 0.960 . ?
C12 H12B 0.960 . ?
C12 H12C 0.960 . ?
C13 H13A 0.960 . ?
C13 H13B 0.960 . ?
C13 H13C 0.960 . ?
N21 B22 1.526(4) . ?
B22 C31 1.656(4) . ?
B22 C51 1.664(4) . ?
B22 C41 1.665(4) . ?
F32 C32 1.352(3) . ?
F33 C33 1.347(3) . ?
F34 C34 1.345(3) . ?
F35 C35 1.345(3) . ?
F36 C36 1.349(3) . ?
F42 C42 1.354(3) . ?
F43 C43 1.346(3) . ?
F44 C44 1.348(3) . ?
F45 C45 1.350(3) . ?
F46 C46 1.354(3) . ?
F52 C52 1.362(3) . ?
F53 C53 1.353(3) . ?
F54 C54 1.346(3) . ?
F55 C55 1.348(3) . ?
F56 C56 1.356(3) . ?
C31 C32 1.393(4) . ?
C31 C36 1.396(3) . ?
C32 C33 1.373(4) . ?
C33 C34 1.385(4) . ?
C34 C35 1.371(4) . ?
C35 C36 1.381(4) . ?
C41 C42 1.377(4) . ?
C41 C46 1.396(4) . ?
C42 C43 1.390(3) . ?
C43 C44 1.374(4) . ?
C44 C45 1.375(4) . ?
C45 C46 1.383(3) . ?
C51 C56 1.385(3) . ?
C51 C52 1.391(4) . ?
C52 C53 1.378(4) . ?
C53 C54 1.373(4) . ?
C54 C55 1.377(4) . ?
C55 C56 1.390(4) . ?
Ti2 N61 1.853(3) . ?
Ti2 N71 1.862(3) . ?
Ti2 N91 2.227(3) . ?
Ti2 N81 2.228(3) . ?
Ti2 Cl4 2.3205(19) . ?
N61 C63 1.454(4) . ?
N61 C62 1.465(4) . ?
C62 H62A 0.960 . ?
C62 H62B 0.960 . ?
C62 H62C 0.960 . ?
C63 H63A 0.960 . ?
C63 H63B 0.960 . ?
C63 H63C 0.960 . ?
N71 C73 1.464(4) . ?
N71 C72 1.467(4) . ?
C72 H72A 0.960 . ?
C72 H72B 0.960 . ?
C72 H72C 0.960 . ?
C73 H73A 0.960 . ?
C73 H73B 0.960 . ?
C73 H73C 0.960 . ?
N81 C83 1.477(4) . ?
N81 C82 1.484(4) . ?
N81 H81 0.80(3) . ?
C82 H82A 0.960 . ?
C82 H82B 0.960 . ?
C82 H82C 0.960 . ?
C83 H83A 0.960 . ?
C83 H83B 0.960 . ?
C83 H83C 0.960 . ?
N91 C92 1.483(4) . ?
N91 C93 1.486(4) . ?
N91 H91 0.93(3) . ?
C92 H92A 0.960 . ?
C92 H92B 0.960 . ?
C92 H92C 0.960 . ?
C93 H93A 0.960 . ?
C93 H93B 0.960 . ?
C93 H93C 0.960 . ?
C9 Cl9B 1.340(17) 2_676 ?
C9 Cl9A 1.513(13) 2_676 ?
C9 Cl9A 1.752(9) . ?
C9 Cl9B 1.761(12) . ?
C9 Cl9C 1.799(12) 2_676 ?
C9 Cl9C 1.875(15) . ?
C9 Cl9D 1.923(14) . ?

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
N21 Ti1 N11 97.67(13) . . ?
N21 Ti1 N1 98.57(12) . . ?
N11 Ti1 N1 163.06(9) . . ?
N21 Ti1 Cl3 110.48(9) . . ?
N11 Ti1 Cl3 88.68(8) . . ?
N1 Ti1 Cl3 90.16(8) . . ?
N21 Ti1 Cl2 108.21(7) . . ?
N11 Ti1 Cl2 87.27(7) . . ?
N1 Ti1 Cl2 83.10(7) . . ?
Cl3 Ti1 Cl2 141.30(6) . . ?
C2 N1 C3 110.8(2) . . ?
C2 N1 Ti1 115.46(18) . . ?
C3 N1 Ti1 113.77(19) . . ?
C2 N1 H1 111(2) . . ?
C3 N1 H1 107(2) . . ?
Ti1 N1 H1 97(2) . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C12 N11 C13 110.2(2) . . ?
C12 N11 Ti1 115.19(18) . . ?
C13 N11 Ti1 115.14(18) . . ?
C12 N11 H11 103.9(19) . . ?
C13 N11 H11 108(2) . . ?
Ti1 N11 H11 103.7(19) . . ?
N11 C12 H12A 109.5 . . ?
N11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N11 C13 H13A 109.5 . . ?
N11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
N11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
B22 N21 Ti1 166.01(17) . . ?
N21 B22 C31 113.9(2) . . ?
N21 B22 C51 102.01(19) . . ?
C31 B22 C51 113.6(2) . . ?
N21 B22 C41 110.5(2) . . ?
C31 B22 C41 103.59(19) . . ?
C51 B22 C41 113.6(2) . . ?
C32 C31 C36 113.2(2) . . ?
C32 C31 B22 119.9(2) . . ?
C36 C31 B22 126.7(2) . . ?
F32 C32 C33 116.7(2) . . ?
F32 C32 C31 118.4(2) . . ?
C33 C32 C31 124.9(2) . . ?
F33 C33 C32 121.6(2) . . ?
F33 C33 C34 119.2(2) . . ?
C32 C33 C34 119.2(2) . . ?
F34 C34 C35 120.9(2) . . ?
F34 C34 C33 120.4(2) . . ?
C35 C34 C33 118.7(2) . . ?
F35 C35 C34 120.0(2) . . ?
F35 C35 C36 119.8(2) . . ?
C34 C35 C36 120.2(2) . . ?
F36 C36 C35 115.2(2) . . ?
F36 C36 C31 121.1(2) . . ?
C35 C36 C31 123.7(2) . . ?
C42 C41 C46 113.6(2) . . ?
C42 C41 B22 127.4(2) . . ?
C46 C41 B22 119.0(2) . . ?
F42 C42 C41 121.0(2) . . ?
F42 C42 C43 114.7(2) . . ?
C41 C42 C43 124.3(2) . . ?
F43 C43 C44 120.2(2) . . ?
F43 C43 C42 120.4(2) . . ?
C44 C43 C42 119.3(2) . . ?
F44 C44 C43 120.6(2) . . ?
F44 C44 C45 120.2(2) . . ?
C43 C44 C45 119.2(2) . . ?
F45 C45 C44 120.0(2) . . ?
F45 C45 C46 120.6(2) . . ?
C44 C45 C46 119.4(2) . . ?
F46 C46 C45 116.1(2) . . ?
F46 C46 C41 119.8(2) . . ?
C45 C46 C41 124.1(2) . . ?
C56 C51 C52 113.4(2) . . ?
C56 C51 B22 125.9(2) . . ?
C52 C51 B22 119.6(2) . . ?
F52 C52 C53 115.8(2) . . ?
F52 C52 C51 119.8(2) . . ?
C53 C52 C51 124.4(2) . . ?
F53 C53 C54 119.5(2) . . ?
F53 C53 C52 120.9(2) . . ?
C54 C53 C52 119.6(2) . . ?
F54 C54 C53 120.0(3) . . ?
F54 C54 C55 121.0(2) . . ?
C53 C54 C55 119.0(2) . . ?
F55 C55 C54 120.1(2) . . ?
F55 C55 C56 120.6(2) . . ?
C54 C55 C56 119.3(2) . . ?
F56 C56 C51 121.1(2) . . ?
F56 C56 C55 114.7(2) . . ?
C51 C56 C55 124.2(2) . . ?
N61 Ti2 N71 115.03(11) . . ?
N61 Ti2 N91 93.58(12) . . ?
N71 Ti2 N91 90.84(12) . . ?
N61 Ti2 N81 92.48(12) . . ?
N71 Ti2 N81 93.00(12) . . ?
N91 Ti2 N81 170.68(9) . . ?
N61 Ti2 Cl4 123.97(8) . . ?
N71 Ti2 Cl4 121.01(11) . . ?
N91 Ti2 Cl4 86.16(10) . . ?
N81 Ti2 Cl4 84.58(10) . . ?
C63 N61 C62 111.7(3) . . ?
C63 N61 Ti2 130.7(2) . . ?
C62 N61 Ti2 117.54(19) . . ?
N61 C62 H62A 109.5 . . ?
N61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N61 C63 H63A 109.5 . . ?
N61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C73 N71 C72 112.6(3) . . ?
C73 N71 Ti2 117.9(2) . . ?
C72 N71 Ti2 129.1(2) . . ?
N71 C72 H72A 109.5 . . ?
N71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N71 C73 H73A 109.5 . . ?
N71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C83 N81 C82 109.0(3) . . ?
C83 N81 Ti2 116.5(2) . . ?
C82 N81 Ti2 112.31(19) . . ?
C83 N81 H81 108(2) . . ?
C82 N81 H81 105(2) . . ?
Ti2 N81 H81 105(3) . . ?
N81 C82 H82A 109.5 . . ?
N81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
N81 C83 H83A 109.5 . . ?
N81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
N81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C92 N91 C93 111.4(3) . . ?
C92 N91 Ti2 115.4(2) . . ?
C93 N91 Ti2 113.4(2) . . ?
C92 N91 H91 104(2) . . ?
C93 N91 H91 105(2) . . ?
Ti2 N91 H91 107(2) . . ?
N91 C92 H92A 109.5 . . ?
N91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
N91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
N91 C93 H93A 109.5 . . ?
N91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
N91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Cl9A C9 Cl9A 129.9(7) 2_676 . ?
Cl9B C9 Cl9B 128.5(7) 2_676 . ?
Cl9A C9 Cl9B 104.0(8) . . ?
Cl9B C9 Cl9C 118.7(7) . 2_676 ?
Cl9A C9 Cl9C 120.7(6) . . ?
Cl9B C9 Cl9D 106.0(7) 2_676 . ?
Cl9C C9 Cl9D 96.4(6) 2_676 . ?

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
N21 Ti1 N1 C2 -48.0(2) . . . . ?
N11 Ti1 N1 C2 148.7(3) . . . . ?
Cl3 Ti1 N1 C2 62.7(2) . . . . ?
Cl2 Ti1 N1 C2 -155.5(2) . . . . ?
N21 Ti1 N1 C3 -177.8(2) . . . . ?
N11 Ti1 N1 C3 18.9(4) . . . . ?
Cl3 Ti1 N1 C3 -67.1(2) . . . . ?
Cl2 Ti1 N1 C3 74.7(2) . . . . ?
N21 Ti1 N11 C12 -49.9(2) . . . . ?
N1 Ti1 N11 C12 113.4(3) . . . . ?
Cl3 Ti1 N11 C12 -160.40(18) . . . . ?
Cl2 Ti1 N11 C12 58.10(19) . . . . ?
N21 Ti1 N11 C13 -179.91(19) . . . . ?
N1 Ti1 N11 C13 -16.6(4) . . . . ?
Cl3 Ti1 N11 C13 69.60(19) . . . . ?
Cl2 Ti1 N11 C13 -71.90(18) . . . . ?
N11 Ti1 N21 B22 77.8(7) . . . . ?
N1 Ti1 N21 B22 -97.3(7) . . . . ?
Cl3 Ti1 N21 B22 169.3(7) . . . . ?
Cl2 Ti1 N21 B22 -11.8(7) . . . . ?
Ti1 N21 B22 C31 -114.8(7) . . . . ?
Ti1 N21 B22 C51 8.0(8) . . . . ?
Ti1 N21 B22 C41 129.0(7) . . . . ?
N21 B22 C31 C32 178.18(19) . . . . ?
C51 B22 C31 C32 62.0(3) . . . . ?
C41 B22 C31 C32 -61.7(3) . . . . ?
N21 B22 C31 C36 -7.8(3) . . . . ?
C51 B22 C31 C36 -124.0(2) . . . . ?
C41 B22 C31 C36 112.3(3) . . . . ?
C36 C31 C32 F32 -179.03(19) . . . . ?
B22 C31 C32 F32 -4.3(3) . . . . ?
C36 C31 C32 C33 0.2(3) . . . . ?
B22 C31 C32 C33 174.9(2) . . . . ?
F32 C32 C33 F33 -0.6(3) . . . . ?
C31 C32 C33 F33 -179.8(2) . . . . ?
F32 C32 C33 C34 178.5(2) . . . . ?
C31 C32 C33 C34 -0.7(4) . . . . ?
F33 C33 C34 F34 0.5(3) . . . . ?
C32 C33 C34 F34 -178.6(2) . . . . ?
F33 C33 C34 C35 -179.8(2) . . . . ?
C32 C33 C34 C35 1.0(3) . . . . ?
F34 C34 C35 F35 -0.5(4) . . . . ?
C33 C34 C35 F35 179.9(2) . . . . ?
F34 C34 C35 C36 178.8(2) . . . . ?
C33 C34 C35 C36 -0.8(4) . . . . ?
F35 C35 C36 F36 -0.1(3) . . . . ?
C34 C35 C36 F36 -179.4(2) . . . . ?
F35 C35 C36 C31 179.6(2) . . . . ?
C34 C35 C36 C31 0.3(4) . . . . ?
C32 C31 C36 F36 179.7(2) . . . . ?
B22 C31 C36 F36 5.4(4) . . . . ?
C32 C31 C36 C35 0.0(3) . . . . ?
B22 C31 C36 C35 -174.3(2) . . . . ?
N21 B22 C41 C42 -127.9(3) . . . . ?
C31 B22 C41 C42 109.7(3) . . . . ?
C51 B22 C41 C42 -14.0(3) . . . . ?
N21 B22 C41 C46 53.7(3) . . . . ?
C31 B22 C41 C46 -68.7(3) . . . . ?
C51 B22 C41 C46 167.6(2) . . . . ?
C46 C41 C42 F42 176.9(2) . . . . ?
B22 C41 C42 F42 -1.6(4) . . . . ?
C46 C41 C42 C43 -2.6(4) . . . . ?
B22 C41 C42 C43 179.0(2) . . . . ?
F42 C42 C43 F43 3.7(3) . . . . ?
C41 C42 C43 F43 -176.8(2) . . . . ?
F42 C42 C43 C44 -177.2(2) . . . . ?
C41 C42 C43 C44 2.3(4) . . . . ?
F43 C43 C44 F44 -0.6(4) . . . . ?
C42 C43 C44 F44 -179.7(2) . . . . ?
F43 C43 C44 C45 178.9(2) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
F44 C44 C45 F45 -2.0(4) . . . . ?
C43 C44 C45 F45 178.6(2) . . . . ?
F44 C44 C45 C46 178.2(2) . . . . ?
C43 C44 C45 C46 -1.2(4) . . . . ?
F45 C45 C46 F46 -0.6(3) . . . . ?
C44 C45 C46 F46 179.2(2) . . . . ?
F45 C45 C46 C41 -178.9(2) . . . . ?
C44 C45 C46 C41 0.9(4) . . . . ?
C42 C41 C46 F46 -177.3(2) . . . . ?
B22 C41 C46 F46 1.3(3) . . . . ?
C42 C41 C46 C45 1.0(4) . . . . ?
B22 C41 C46 C45 179.6(2) . . . . ?
N21 B22 C51 C56 -102.8(3) . . . . ?
C31 B22 C51 C56 20.2(3) . . . . ?
C41 B22 C51 C56 138.2(2) . . . . ?
N21 B22 C51 C52 64.5(3) . . . . ?
C31 B22 C51 C52 -172.5(2) . . . . ?
C41 B22 C51 C52 -54.4(3) . . . . ?
C56 C51 C52 F52 177.0(2) . . . . ?
B22 C51 C52 F52 8.1(4) . . . . ?
C56 C51 C52 C53 -2.1(4) . . . . ?
B22 C51 C52 C53 -171.0(2) . . . . ?
F52 C52 C53 F53 1.9(4) . . . . ?
C51 C52 C53 F53 -178.9(2) . . . . ?
F52 C52 C53 C54 -176.6(2) . . . . ?
C51 C52 C53 C54 2.5(4) . . . . ?
F53 C53 C54 F54 -0.6(4) . . . . ?
C52 C53 C54 F54 178.0(3) . . . . ?
F53 C53 C54 C55 -178.7(3) . . . . ?
C52 C53 C54 C55 -0.1(4) . . . . ?
F54 C54 C55 F55 -0.1(4) . . . . ?
C53 C54 C55 F55 178.0(2) . . . . ?
F54 C54 C55 C56 179.6(2) . . . . ?
C53 C54 C55 C56 -2.3(4) . . . . ?
C52 C51 C56 F56 -178.2(2) . . . . ?
B22 C51 C56 F56 -10.2(4) . . . . ?
C52 C51 C56 C55 -0.5(4) . . . . ?
B22 C51 C56 C55 167.5(2) . . . . ?
F55 C55 C56 F56 0.2(4) . . . . ?
C54 C55 C56 F56 -179.5(2) . . . . ?
F55 C55 C56 C51 -177.6(2) . . . . ?
C54 C55 C56 C51 2.7(4) . . . . ?
N71 Ti2 N61 C63 2.5(3) . . . . ?
N91 Ti2 N61 C63 -90.1(3) . . . . ?
N81 Ti2 N61 C63 97.0(3) . . . . ?
Cl4 Ti2 N61 C63 -177.8(2) . . . . ?
N71 Ti2 N61 C62 -178.3(2) . . . . ?
N91 Ti2 N61 C62 89.1(2) . . . . ?
N81 Ti2 N61 C62 -83.8(2) . . . . ?
Cl4 Ti2 N61 C62 1.3(3) . . . . ?
N61 Ti2 N71 C73 157.8(2) . . . . ?
N91 Ti2 N71 C73 -107.9(3) . . . . ?
N81 Ti2 N71 C73 63.6(3) . . . . ?
Cl4 Ti2 N71 C73 -21.9(3) . . . . ?
N61 Ti2 N71 C72 -29.8(3) . . . . ?
N91 Ti2 N71 C72 64.6(3) . . . . ?
N81 Ti2 N71 C72 -123.9(3) . . . . ?
Cl4 Ti2 N71 C72 150.6(2) . . . . ?
N61 Ti2 N81 C83 64.2(2) . . . . ?
N71 Ti2 N81 C83 179.5(2) . . . . ?
Cl4 Ti2 N81 C83 -59.7(2) . . . . ?
N61 Ti2 N81 C82 -62.4(2) . . . . ?
N71 Ti2 N81 C82 52.8(2) . . . . ?
Cl4 Ti2 N81 C82 173.7(2) . . . . ?
N61 Ti2 N91 C92 -56.3(2) . . . . ?
N71 Ti2 N91 C92 -171.4(2) . . . . ?
Cl4 Ti2 N91 C92 67.6(2) . . . . ?
N61 Ti2 N91 C93 173.5(2) . . . . ?
N71 Ti2 N91 C93 58.4(2) . . . . ?
Cl4 Ti2 N91 C93 -62.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N11 H11 F35 0.85(3) 2.29(3) 3.049(4) 148(3) 2_567
N11 H11 F36 0.85(3) 2.38(3) 3.030(4) 134(2) .
N81 H81 Cl2 0.80(3) 2.56(4) 3.317(4) 159(3) 2_656
N91 H91 Cl3 0.93(3) 2.43(4) 3.345(4) 167(3) 2_666

_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_theta_full        27.19
_diffrn_measured_fraction_theta_full 0.912
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.093

#===END