Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2004

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Holger Braunschweig'
'Frank M. Breitling'
'Ulli Englert'
'von Koblinski,Carsten'
'Andrew J.P.White'
'David J. Williams'

_publ_contact_author_name        'ProfD Holger Braunschweig'
_publ_contact_author_address     
;
Institut fur Anorganische Chemie
Universität Würzburg
Am Hubland
Würzburg
D-97074
GERMANY
;

_publ_contact_author_email       H.BRAUNSCHWEIG@MAIL.UNI-WUERZBURG.DE

_publ_requested_journal          'Dalton Transactions'

_publ_section_title              
;
Synthesis and Structure of Boron-Bridged Constrained
Geometry Complexes of Titanium
;

data_Compound_5
_database_code_depnum_ccdc_archive 'CCDC 225922'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C17 H23 B Cl2 N2 Ti'
_chemical_formula_weight         384.98
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
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                   12.575(2)
_cell_length_b                   18.8522(15)
_cell_length_c                   16.8556(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.247(11)
_cell_angle_gamma                90.00
_cell_volume                     3772.5(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    36
_cell_measurement_theta_min      5.01
_cell_measurement_theta_max      12.52

_exptl_crystal_description       'platy needles'
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1600
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      183(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       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        7.07
_diffrn_reflns_number            6944
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0747
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6624
_reflns_number_observed          3940
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 857 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5767
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_obs          0.0502
_refine_ls_wR_factor_all         0.1203
_refine_ls_wR_factor_obs         0.0967
_refine_ls_goodness_of_fit_all   0.998
_refine_ls_goodness_of_fit_obs   1.092
_refine_ls_restrained_S_all      1.030
_refine_ls_restrained_S_obs      1.092
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti Ti 0.40867(7) 0.61572(4) 0.65809(5) 0.0200(2) Uani 1 d . .
Cl1 Cl 0.51517(10) 0.69434(6) 0.61628(8) 0.0353(3) Uani 1 d . .
Cl2 Cl 0.28009(10) 0.68504(6) 0.68882(8) 0.0345(3) Uani 1 d . .
N1 N 0.5028(3) 0.5694(2) 0.7595(2) 0.0214(7) Uani 1 d . .
N2 N 0.5369(3) 0.4339(2) 0.7888(2) 0.0229(7) Uani 1 d . .
B B 0.4933(4) 0.4933(3) 0.7411(3) 0.0221(10) Uani 1 d . .
C1 C 0.4102(4) 0.4958(2) 0.6458(3) 0.0233(9) Uani 1 d . .
C2 C 0.4457(4) 0.5245(2) 0.5805(3) 0.0274(10) Uani 1 d . .
H2A H 0.5185(4) 0.5191(2) 0.5759(3) 0.033 Uiso 1 calc R .
C3 C 0.3553(5) 0.5625(3) 0.5237(3) 0.0351(12) Uani 1 d . .
H3A H 0.3571(5) 0.5871(3) 0.4750(3) 0.042 Uiso 1 calc R .
C4 C 0.2624(4) 0.5572(2) 0.5522(3) 0.0346(12) Uani 1 d . .
H4A H 0.1904(4) 0.5779(2) 0.5263(3) 0.042 Uiso 1 calc R .
C5 C 0.2952(4) 0.5158(2) 0.6259(3) 0.0292(10) Uani 1 d . .
H5A H 0.2479(4) 0.5032(2) 0.6574(3) 0.035 Uiso 1 calc R .
C6 C 0.5385(2) 0.6500(2) 0.8795(2) 0.0330(11) Uani 1 d G .
H6A H 0.4613(2) 0.6473(2) 0.8750(2) 0.040 Uiso 1 calc R .
C7 C 0.6117(3) 0.6928(2) 0.9404(2) 0.0438(14) Uani 1 d G .
H7A H 0.5846(4) 0.7195(2) 0.9775(2) 0.053 Uiso 1 calc R .
C8 C 0.7247(3) 0.6967(2) 0.9469(2) 0.048(2) Uani 1 d G .
H8A H 0.7747(4) 0.7260(2) 0.9885(2) 0.058 Uiso 1 calc R .
C9 C 0.7644(2) 0.6577(2) 0.8926(2) 0.0418(13) Uani 1 d G .
H9A H 0.8416(2) 0.6603(3) 0.8970(3) 0.050 Uiso 1 calc R .
C10 C 0.6912(2) 0.6148(2) 0.8317(2) 0.0319(10) Uani 1 d G .
H10A H 0.7183(3) 0.5881(2) 0.7945(2) 0.038 Uiso 1 calc R .
C11 C 0.5782(2) 0.61092(14) 0.8251(2) 0.0238(9) Uani 1 d G .
C12 C 0.6090(4) 0.4380(2) 0.8781(3) 0.0275(9) Uani 1 d . .
H12A H 0.6165(4) 0.4892(2) 0.8944(3) 0.033 Uiso 1 calc R .
C13 C 0.5570(5) 0.3999(3) 0.9360(3) 0.0391(12) Uani 1 d . .
H13A H 0.4815(5) 0.4189(3) 0.9275(3) 0.059 Uiso 1 calc R .
H13B H 0.6043(5) 0.4071(3) 0.9945(3) 0.059 Uiso 1 calc R .
H13C H 0.5517(5) 0.3490(3) 0.9232(3) 0.059 Uiso 1 calc R .
C14 C 0.7284(4) 0.4095(3) 0.8894(3) 0.0371(11) Uani 1 d . .
H14A H 0.7598(4) 0.4349(3) 0.8515(3) 0.056 Uiso 1 calc R .
H14B H 0.7242(4) 0.3587(3) 0.8764(3) 0.056 Uiso 1 calc R .
H14C H 0.7768(4) 0.4169(3) 0.9477(3) 0.056 Uiso 1 calc R .
C15 C 0.5137(4) 0.3607(2) 0.7533(3) 0.0283(10) Uani 1 d . .
H15A H 0.5561(4) 0.3274(2) 0.7990(3) 0.034 Uiso 1 calc R .
C16 C 0.5572(5) 0.3488(2) 0.6809(3) 0.0361(11) Uani 1 d . .
H16A H 0.6371(5) 0.3617(2) 0.6981(3) 0.054 Uiso 1 calc R .
H16B H 0.5145(5) 0.3783(2) 0.6332(3) 0.054 Uiso 1 calc R .
H16C H 0.5483(5) 0.2987(2) 0.6645(3) 0.054 Uiso 1 calc R .
C17 C 0.3888(4) 0.3414(3) 0.7303(3) 0.0369(11) Uani 1 d . .
H17A H 0.3638(4) 0.3498(3) 0.7787(3) 0.055 Uiso 1 calc R .
H17B H 0.3782(4) 0.2912(3) 0.7143(3) 0.055 Uiso 1 calc R .
H17C H 0.3444(4) 0.3708(3) 0.6830(3) 0.055 Uiso 1 calc R .
Ti' Ti 1.09685(7) 0.43830(4) 0.34541(5) 0.0189(2) Uani 1 d . .
Cl1' Cl 0.99130(10) 0.51655(6) 0.38854(7) 0.0298(2) Uani 1 d . .
Cl2' Cl 1.22789(10) 0.50637(6) 0.31573(7) 0.0318(3) Uani 1 d . .
N1' N 0.9995(3) 0.3981(2) 0.2415(2) 0.0244(8) Uani 1 d . .
N2' N 0.9603(3) 0.2666(2) 0.1987(2) 0.0247(8) Uani 1 d . .
B' B 1.0066(4) 0.3220(3) 0.2534(3) 0.0220(9) Uani 1 d . .
C1' C 1.0902(4) 0.3180(2) 0.3486(3) 0.0212(8) Uani 1 d . .
C2' C 1.0546(4) 0.3434(2) 0.4154(3) 0.0260(9) Uani 1 d . .
H2'A H 0.9810(4) 0.3384(2) 0.4187(3) 0.031 Uiso 1 calc R .
C3' C 1.1454(4) 0.3771(2) 0.4757(3) 0.0296(10) Uani 1 d . .
H3'A H 1.1436(4) 0.3986(2) 0.5262(3) 0.035 Uiso 1 calc R .
C4' C 1.2390(4) 0.3733(3) 0.4483(3) 0.0310(11) Uani 1 d . .
H4'A H 1.3116(4) 0.3922(3) 0.4767(3) 0.037 Uiso 1 calc R .
C5' C 1.2063(4) 0.3364(2) 0.3710(3) 0.0278(10) Uani 1 d . .
H5'A H 1.2540(4) 0.3256(2) 0.3391(3) 0.033 Uiso 1 calc R .
C6' C 0.9622(2) 0.4846(2) 0.1265(2) 0.0354(11) Uani 1 d G .
H6'A H 1.0382(2) 0.4810(2) 0.1279(2) 0.042 Uiso 1 calc R .
C7' C 0.8887(3) 0.5309(2) 0.0706(2) 0.052(2) Uani 1 d G .
H7'A H 0.9144(4) 0.5590(2) 0.0338(3) 0.063 Uiso 1 calc R .
C8' C 0.7776(3) 0.5362(2) 0.0686(2) 0.056(2) Uani 1 d G .
H8'A H 0.7274(4) 0.5679(2) 0.0304(3) 0.067 Uiso 1 calc R .
C9' C 0.7400(2) 0.4951(2) 0.1225(2) 0.0464(14) Uani 1 d G .
H9'A H 0.6641(2) 0.4987(3) 0.1211(3) 0.056 Uiso 1 calc R .
C10' C 0.8135(2) 0.4488(2) 0.1784(2) 0.0332(11) Uani 1 d G .
H10B H 0.7878(3) 0.4207(2) 0.2152(2) 0.040 Uiso 1 calc R .
C11' C 0.9246(2) 0.44348(14) 0.1804(2) 0.0246(9) Uani 1 d G .
C12' C 0.8849(4) 0.2777(2) 0.1110(3) 0.0269(9) Uani 1 d . .
H12B H 0.8819(4) 0.3299(2) 0.1002(3) 0.032 Uiso 1 calc R .
C13' C 0.9306(5) 0.2430(3) 0.0469(3) 0.0430(13) Uani 1 d . .
H13D H 1.0078(5) 0.2593(3) 0.0563(3) 0.064 Uiso 1 calc R .
H13E H 0.8830(5) 0.2561(3) -0.0100(3) 0.064 Uiso 1 calc R .
H13F H 0.9303(5) 0.1913(3) 0.0531(3) 0.064 Uiso 1 calc R .
C14' C 0.7644(4) 0.2534(3) 0.0982(3) 0.0396(12) Uani 1 d . .
H14D H 0.7370(4) 0.2763(3) 0.1399(3) 0.059 Uiso 1 calc R .
H14E H 0.7631(4) 0.2018(3) 0.1047(3) 0.059 Uiso 1 calc R .
H14F H 0.7158(4) 0.2666(3) 0.0416(3) 0.059 Uiso 1 calc R .
C15' C 0.9795(4) 0.1909(2) 0.2260(3) 0.0299(10) Uani 1 d . .
H15B H 0.9353(4) 0.1613(2) 0.1770(3) 0.036 Uiso 1 calc R .
C16' C 0.9346(5) 0.1744(2) 0.2975(3) 0.0391(12) Uani 1 d . .
H16D H 0.8554(5) 0.1888(2) 0.2814(3) 0.059 Uiso 1 calc R .
H16E H 0.9786(5) 0.2005(2) 0.3479(3) 0.059 Uiso 1 calc R .
H16F H 0.9408(5) 0.1234(2) 0.3092(3) 0.059 Uiso 1 calc R .
C17' C 1.1029(5) 0.1699(3) 0.2465(4) 0.0451(13) Uani 1 d . .
H17D H 1.1279(5) 0.1814(3) 0.1988(4) 0.068 Uiso 1 calc R .
H17E H 1.1111(5) 0.1188(3) 0.2576(4) 0.068 Uiso 1 calc R .
H17F H 1.1490(5) 0.1959(3) 0.2963(4) 0.068 Uiso 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
Ti 0.0199(4) 0.0193(4) 0.0189(4) -0.0011(3) 0.0037(3) 0.0024(3)
Cl1 0.0339(6) 0.0315(6) 0.0433(7) 0.0052(5) 0.0163(5) -0.0023(5)
Cl2 0.0313(6) 0.0338(6) 0.0403(6) -0.0034(5) 0.0143(5) 0.0099(5)
N1 0.023(2) 0.020(2) 0.017(2) -0.0002(14) 0.0016(14) 0.0011(14)
N2 0.025(2) 0.019(2) 0.022(2) -0.0016(14) 0.0034(14) 0.0002(14)
B 0.017(2) 0.025(2) 0.022(2) -0.004(2) 0.004(2) 0.001(2)
C1 0.027(2) 0.017(2) 0.023(2) -0.005(2) 0.004(2) 0.001(2)
C2 0.033(2) 0.027(2) 0.024(2) -0.005(2) 0.011(2) 0.003(2)
C3 0.048(3) 0.032(3) 0.017(2) -0.004(2) -0.001(2) 0.003(2)
C4 0.030(3) 0.028(2) 0.032(2) -0.012(2) -0.009(2) 0.004(2)
C5 0.023(2) 0.028(2) 0.032(2) -0.010(2) 0.003(2) -0.003(2)
C6 0.044(3) 0.028(2) 0.025(2) 0.001(2) 0.010(2) 0.006(2)
C7 0.076(4) 0.024(2) 0.025(2) -0.004(2) 0.008(3) 0.011(2)
C8 0.064(4) 0.026(2) 0.033(3) -0.001(2) -0.013(3) -0.013(2)
C9 0.039(3) 0.038(3) 0.040(3) -0.002(2) 0.003(2) -0.014(2)
C10 0.029(2) 0.033(2) 0.031(2) 0.000(2) 0.006(2) -0.004(2)
C11 0.032(2) 0.017(2) 0.017(2) 0.0003(15) 0.002(2) 0.001(2)
C12 0.032(2) 0.022(2) 0.024(2) -0.004(2) 0.002(2) 0.000(2)
C13 0.045(3) 0.044(3) 0.027(2) 0.008(2) 0.009(2) 0.007(2)
C14 0.026(2) 0.046(3) 0.034(2) -0.002(2) 0.002(2) 0.001(2)
C15 0.034(2) 0.017(2) 0.028(2) -0.001(2) 0.003(2) -0.001(2)
C16 0.041(3) 0.024(2) 0.043(3) -0.008(2) 0.014(2) -0.001(2)
C17 0.037(3) 0.026(2) 0.043(3) -0.001(2) 0.008(2) -0.010(2)
Ti' 0.0214(4) 0.0169(3) 0.0174(3) -0.0008(3) 0.0052(3) -0.0024(3)
Cl1' 0.0300(5) 0.0291(5) 0.0308(5) -0.0035(4) 0.0108(4) 0.0051(4)
Cl2' 0.0329(6) 0.0334(6) 0.0308(5) -0.0013(5) 0.0130(5) -0.0111(5)
N1' 0.029(2) 0.021(2) 0.021(2) 0.0017(14) 0.0043(15) -0.001(2)
N2' 0.027(2) 0.022(2) 0.028(2) -0.0041(15) 0.011(2) -0.0022(15)
B' 0.019(2) 0.022(2) 0.023(2) -0.001(2) 0.004(2) -0.002(2)
C1' 0.023(2) 0.017(2) 0.022(2) 0.002(2) 0.005(2) -0.001(2)
C2' 0.028(2) 0.022(2) 0.027(2) 0.009(2) 0.007(2) -0.003(2)
C3' 0.040(3) 0.026(2) 0.020(2) 0.005(2) 0.006(2) 0.002(2)
C4' 0.026(2) 0.028(2) 0.031(2) 0.001(2) -0.002(2) 0.004(2)
C5' 0.026(2) 0.024(2) 0.030(2) 0.000(2) 0.006(2) 0.000(2)
C6' 0.047(3) 0.028(2) 0.025(2) 0.002(2) 0.004(2) -0.011(2)
C7' 0.079(5) 0.031(3) 0.031(3) 0.009(2) -0.003(3) -0.013(3)
C8' 0.066(4) 0.034(3) 0.042(3) 0.004(2) -0.015(3) 0.008(3)
C9' 0.044(3) 0.040(3) 0.039(3) -0.005(2) -0.009(2) 0.014(2)
C10' 0.037(3) 0.031(2) 0.027(2) -0.001(2) 0.004(2) 0.002(2)
C11' 0.035(2) 0.018(2) 0.016(2) -0.0006(15) 0.001(2) 0.001(2)
C12' 0.030(2) 0.025(2) 0.023(2) -0.006(2) 0.004(2) -0.001(2)
C13' 0.047(3) 0.051(3) 0.034(3) -0.017(2) 0.019(2) -0.014(3)
C14' 0.029(2) 0.048(3) 0.038(3) -0.011(2) 0.005(2) -0.002(2)
C15' 0.029(2) 0.021(2) 0.036(2) -0.008(2) 0.005(2) 0.000(2)
C16' 0.046(3) 0.019(2) 0.053(3) 0.007(2) 0.018(2) -0.002(2)
C17' 0.037(3) 0.034(3) 0.057(3) -0.014(2) 0.006(2) 0.007(2)

_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
Ti N1 1.937(3) . ?
Ti Cl1 2.260(2) . ?
Ti Cl2 2.2677(15) . ?
Ti C1 2.271(4) . ?
Ti C2 2.298(4) . ?
Ti C5 2.317(5) . ?
Ti C3 2.364(4) . ?
Ti C4 2.371(4) . ?
Ti B 2.727(5) . ?
N1 C11 1.430(4) . ?
N1 B 1.464(6) . ?
N2 B 1.382(6) . ?
N2 C12 1.480(5) . ?
N2 C15 1.495(5) . ?
B C1 1.602(6) . ?
C1 C5 1.423(6) . ?
C1 C2 1.424(7) . ?
C2 C3 1.415(7) . ?
C3 C4 1.405(8) . ?
C4 C5 1.410(7) . ?
C6 C7 1.39 . ?
C6 C11 1.39 . ?
C7 C8 1.39 . ?
C8 C9 1.39 . ?
C9 C10 1.39 . ?
C10 C11 1.39 . ?
C12 C13 1.522(7) . ?
C12 C14 1.545(7) . ?
C15 C16 1.509(7) . ?
C15 C17 1.533(7) . ?
Ti' N1' 1.930(4) . ?
Ti' Cl1' 2.2588(14) . ?
Ti' Cl2' 2.2707(15) . ?
Ti' C1' 2.271(4) . ?
Ti' C2' 2.300(4) . ?
Ti' C5' 2.319(5) . ?
Ti' C3' 2.376(4) . ?
Ti' C4' 2.379(4) . ?
Ti' B' 2.710(5) . ?
N1' C11' 1.428(4) . ?
N1' B' 1.448(6) . ?
N2' B' 1.386(6) . ?
N2' C12' 1.485(5) . ?
N2' C15' 1.496(6) . ?
B' C1' 1.605(6) . ?
C1' C2' 1.425(7) . ?
C1' C5' 1.425(6) . ?
C2' C3' 1.405(6) . ?
C3' C4' 1.401(7) . ?
C4' C5' 1.414(7) . ?
C6' C7' 1.39 . ?
C6' C11' 1.39 . ?
C7' C8' 1.39 . ?
C8' C9' 1.39 . ?
C9' C10' 1.39 . ?
C10' C11' 1.39 . ?
C12' C14' 1.528(7) . ?
C12' C13' 1.529(7) . ?
C15' C16' 1.522(7) . ?
C15' C17' 1.526(7) . ?

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 Ti Cl1 108.56(12) . . ?
N1 Ti Cl2 109.44(12) . . ?
Cl1 Ti Cl2 103.52(6) . . ?
N1 Ti C1 67.06(15) . . ?
Cl1 Ti C1 126.93(13) . . ?
Cl2 Ti C1 128.49(13) . . ?
N1 Ti C2 89.1(2) . . ?
Cl1 Ti C2 93.52(13) . . ?
Cl2 Ti C2 148.67(13) . . ?
C1 Ti C2 36.3(2) . . ?
N1 Ti C5 89.4(2) . . ?
Cl1 Ti C5 147.40(13) . . ?
Cl2 Ti C5 95.26(13) . . ?
C1 Ti C5 36.1(2) . . ?
C2 Ti C5 58.9(2) . . ?
N1 Ti C3 123.5(2) . . ?
Cl1 Ti C3 89.43(14) . . ?
Cl2 Ti C3 117.71(14) . . ?
C1 Ti C3 59.9(2) . . ?
C2 Ti C3 35.3(2) . . ?
C5 Ti C3 58.1(2) . . ?
N1 Ti C4 123.5(2) . . ?
Cl1 Ti C4 117.5(2) . . ?
Cl2 Ti C4 90.31(13) . . ?
C1 Ti C4 59.7(2) . . ?
C2 Ti C4 58.4(2) . . ?
C5 Ti C4 35.0(2) . . ?
C3 Ti C4 34.5(2) . . ?
N1 Ti B 31.12(14) . . ?
Cl1 Ti B 122.94(12) . . ?
Cl2 Ti B 123.90(12) . . ?
C1 Ti B 35.95(14) . . ?
C2 Ti B 62.7(2) . . ?
C5 Ti B 62.5(2) . . ?
C3 Ti B 94.1(2) . . ?
C4 Ti B 93.9(2) . . ?
C11 N1 B 133.4(3) . . ?
C11 N1 Ti 119.5(2) . . ?
B N1 Ti 105.8(3) . . ?
B N2 C12 122.8(4) . . ?
B N2 C15 121.8(3) . . ?
C12 N2 C15 115.3(3) . . ?
N2 B N1 132.9(4) . . ?
N2 B C1 127.6(4) . . ?
N1 B C1 99.4(3) . . ?
N2 B Ti 175.6(3) . . ?
N1 B Ti 43.1(2) . . ?
C1 B Ti 56.3(2) . . ?
C5 C1 C2 105.6(4) . . ?
C5 C1 B 121.4(4) . . ?
C2 C1 B 121.2(4) . . ?
C5 C1 Ti 73.7(2) . . ?
C2 C1 Ti 72.9(2) . . ?
B C1 Ti 87.7(3) . . ?
C3 C2 C1 109.2(4) . . ?
C3 C2 Ti 74.9(3) . . ?
C1 C2 Ti 70.8(2) . . ?
C4 C3 C2 107.8(4) . . ?
C4 C3 Ti 73.0(3) . . ?
C2 C3 Ti 69.8(2) . . ?
C3 C4 C5 107.8(4) . . ?
C3 C4 Ti 72.5(3) . . ?
C5 C4 Ti 70.4(3) . . ?
C4 C5 C1 109.5(4) . . ?
C4 C5 Ti 74.6(3) . . ?
C1 C5 Ti 70.2(2) . . ?
C7 C6 C11 120.0 . . ?
C6 C7 C8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 N1 119.3(2) . . ?
C6 C11 N1 120.6(2) . . ?
N2 C12 C13 112.2(4) . . ?
N2 C12 C14 110.7(4) . . ?
C13 C12 C14 111.2(4) . . ?
N2 C15 C16 112.7(4) . . ?
N2 C15 C17 111.6(4) . . ?
C16 C15 C17 112.0(4) . . ?
N1' Ti' Cl1' 106.53(13) . . ?
N1' Ti' Cl2' 108.12(13) . . ?
Cl1' Ti' Cl2' 104.35(5) . . ?
N1' Ti' C1' 67.2(2) . . ?
Cl1' Ti' C1' 127.91(13) . . ?
Cl2' Ti' C1' 127.22(13) . . ?
N1' Ti' C2' 88.6(2) . . ?
Cl1' Ti' C2' 94.76(13) . . ?
Cl2' Ti' C2' 149.31(12) . . ?
C1' Ti' C2' 36.3(2) . . ?
N1' Ti' C5' 90.2(2) . . ?
Cl1' Ti' C5' 148.94(13) . . ?
Cl2' Ti' C5' 94.58(13) . . ?
C1' Ti' C5' 36.2(2) . . ?
C2' Ti' C5' 58.9(2) . . ?
N1' Ti' C3' 122.7(2) . . ?
Cl1' Ti' C3' 91.09(13) . . ?
Cl2' Ti' C3' 119.63(13) . . ?
C1' Ti' C3' 59.5(2) . . ?
C2' Ti' C3' 34.9(2) . . ?
C5' Ti' C3' 58.0(2) . . ?
N1' Ti' C4' 123.9(2) . . ?
Cl1' Ti' C4' 118.79(13) . . ?
Cl2' Ti' C4' 91.50(13) . . ?
C1' Ti' C4' 59.5(2) . . ?
C2' Ti' C4' 58.0(2) . . ?
C5' Ti' C4' 35.0(2) . . ?
C3' Ti' C4' 34.3(2) . . ?
N1' Ti' B' 30.93(14) . . ?
Cl1' Ti' B' 122.21(12) . . ?
Cl2' Ti' B' 121.92(12) . . ?
C1' Ti' B' 36.25(14) . . ?
C2' Ti' B' 62.6(2) . . ?
C5' Ti' B' 63.07(15) . . ?
C3' Ti' B' 93.9(2) . . ?
C4' Ti' B' 94.2(2) . . ?
C11' N1' B' 133.6(3) . . ?
C11' N1' Ti' 119.3(2) . . ?
B' N1' Ti' 105.8(3) . . ?
B' N2' C12' 123.1(4) . . ?
B' N2' C15' 121.6(4) . . ?
C12' N2' C15' 115.2(3) . . ?
N2' B' N1' 131.4(4) . . ?
N2' B' C1' 128.5(4) . . ?
N1' B' C1' 100.1(3) . . ?
N2' B' Ti' 173.8(4) . . ?
N1' B' Ti' 43.3(2) . . ?
C1' B' Ti' 56.8(2) . . ?
C2' C1' C5' 105.7(4) . . ?
C2' C1' B' 120.1(4) . . ?
C5' C1' B' 122.0(4) . . ?
C2' C1' Ti' 72.9(2) . . ?
C5' C1' Ti' 73.7(2) . . ?
B' C1' Ti' 86.9(2) . . ?
C3' C2' C1' 109.3(4) . . ?
C3' C2' Ti' 75.5(3) . . ?
C1' C2' Ti' 70.7(2) . . ?
C4' C3' C2' 108.1(4) . . ?
C4' C3' Ti' 73.0(3) . . ?
C2' C3' Ti' 69.6(2) . . ?
C3' C4' C5' 107.9(4) . . ?
C3' C4' Ti' 72.7(2) . . ?
C5' C4' Ti' 70.2(3) . . ?
C4' C5' C1' 109.0(4) . . ?
C4' C5' Ti' 74.8(3) . . ?
C1' C5' Ti' 70.1(2) . . ?
C7' C6' C11' 120.0 . . ?
C8' C7' C6' 120.0 . . ?
C9' C8' C7' 120.0 . . ?
C8' C9' C10' 120.0 . . ?
C9' C10' C11' 120.0 . . ?
C10' C11' C6' 120.0 . . ?
C10' C11' N1' 118.6(3) . . ?
C6' C11' N1' 121.3(3) . . ?
N2' C12' C14' 112.2(4) . . ?
N2' C12' C13' 112.2(4) . . ?
C14' C12' C13' 111.0(4) . . ?
N2' C15' C16' 111.9(4) . . ?
N2' C15' C17' 111.5(4) . . ?
C16' C15' C17' 112.5(4) . . ?

_refine_diff_density_max         0.307
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.069

#===END

data_Compound_6
_database_code_depnum_ccdc_archive 'CCDC 225923'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C17 H27 B Cl2 N2 Si2 Ti'
_chemical_formula_weight         445.20
_chemical_melting_point          ?
_chemical_compound_source        ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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                   7.1231(11)
_cell_length_b                   19.0371(10)
_cell_length_c                   17.219(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.423(14)
_cell_angle_gamma                90.00
_cell_volume                     2315.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    27
_cell_measurement_theta_min      11.14
_cell_measurement_theta_max      24.97

_exptl_crystal_description       'blocky needles'
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    6.263
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_absorpt_correction_T_min  0.0329
_exptl_absorpt_correction_T_max  0.1765

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3732
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         59.99
_reflns_number_total             3423
_reflns_number_observed          2855
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 175 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0831P)^2^+0.3457P] 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    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0014(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         3248
_refine_ls_number_parameters     215
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_obs          0.0493
_refine_ls_wR_factor_all         0.1454
_refine_ls_wR_factor_obs         0.1255
_refine_ls_goodness_of_fit_all   1.050
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_restrained_S_all      1.144
_refine_ls_restrained_S_obs      1.087
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti Ti 0.13071(9) 0.47273(3) 0.86370(3) 0.0528(2) Uani 1 d . .
Cl1 Cl 0.2699(2) 0.57076(6) 0.91466(6) 0.0752(3) Uani 1 d . .
Cl2 Cl -0.18166(14) 0.49675(6) 0.84149(6) 0.0721(3) Uani 1 d . .
N1 N 0.2190(4) 0.4623(2) 0.7623(2) 0.0516(6) Uani 1 d . .
N2 N 0.2341(4) 0.34403(15) 0.6892(2) 0.0524(6) Uani 1 d . .
B B 0.2412(5) 0.3876(2) 0.7564(2) 0.0511(8) Uani 1 d . .
C1 C 0.2447(5) 0.3634(2) 0.8452(2) 0.0579(8) Uani 1 d . .
C2 C 0.3661(6) 0.3958(2) 0.9077(2) 0.0646(9) Uani 1 d . .
H2A H 0.4931(6) 0.4085(2) 0.9061(2) 0.078 Uiso 1 calc R .
C3 C 0.2651(7) 0.4055(3) 0.9721(2) 0.0730(11) Uani 1 d . .
H3A H 0.3126(7) 0.4254(3) 1.0206(2) 0.088 Uiso 1 calc R .
C4 C 0.0819(7) 0.3800(3) 0.9509(3) 0.0728(11) Uani 1 d . .
H4A H -0.0165(7) 0.3811(3) 0.9824(3) 0.087 Uiso 1 calc R .
C5 C 0.0691(6) 0.3525(2) 0.8747(2) 0.0645(9) Uani 1 d . .
H5A H -0.0379(6) 0.3304(2) 0.8476(2) 0.077 Uiso 1 calc R .
C6 C 0.1383(3) 0.57393(12) 0.69553(14) 0.0607(9) Uani 1 d G .
H6A H 0.0282(3) 0.57751(12) 0.72001(14) 0.073 Uiso 1 calc R .
C7 C 0.1831(4) 0.62657(11) 0.6451(2) 0.0718(11) Uani 1 d G .
H7A H 0.1032(5) 0.66575(14) 0.6354(2) 0.086 Uiso 1 calc R .
C8 C 0.3460(4) 0.62127(12) 0.60888(15) 0.0747(11) Uani 1 d G .
H8A H 0.3762(6) 0.6569(2) 0.5748(2) 0.090 Uiso 1 calc R .
C9 C 0.4642(3) 0.56334(14) 0.6231(2) 0.0718(11) Uani 1 d G .
H9A H 0.5743(4) 0.5598(2) 0.5987(2) 0.086 Uiso 1 calc R .
C10 C 0.4194(3) 0.51070(11) 0.67360(15) 0.0608(8) Uani 1 d G .
H10A H 0.4994(4) 0.47152(15) 0.6832(2) 0.073 Uiso 1 calc R .
C11 C 0.2565(3) 0.51599(10) 0.70980(12) 0.0506(7) Uani 1 d G .
Si12 Si 0.07995(15) 0.36042(5) 0.60237(6) 0.0568(3) Uani 1 d . .
C13 C -0.1165(7) 0.4184(2) 0.6223(3) 0.0758(11) Uani 1 d . .
H13A H -0.0660(7) 0.4634(2) 0.6413(3) 0.114 Uiso 1 calc R .
H13B H -0.1842(7) 0.3969(2) 0.6615(3) 0.114 Uiso 1 calc R .
H13C H -0.2025(7) 0.4254(2) 0.5744(3) 0.114 Uiso 1 calc R .
C14 C 0.2040(9) 0.4002(4) 0.5235(3) 0.098(2) Uani 1 d . .
H14A H 0.3071(9) 0.3698(4) 0.5130(3) 0.147 Uiso 1 calc R .
H14B H 0.2540(9) 0.4459(4) 0.5404(3) 0.147 Uiso 1 calc R .
H14C H 0.1151(9) 0.4055(4) 0.4762(3) 0.147 Uiso 1 calc R .
C15 C -0.0319(7) 0.2756(2) 0.5662(3) 0.0802(12) Uani 1 d . .
H15A H 0.0656(7) 0.2431(2) 0.5548(3) 0.120 Uiso 1 calc R .
H15B H -0.1188(7) 0.2842(2) 0.5190(3) 0.120 Uiso 1 calc R .
H15C H -0.1006(7) 0.2557(2) 0.6061(3) 0.120 Uiso 1 calc R .
Si16 Si 0.3748(2) 0.26812(6) 0.70050(9) 0.0735(4) Uani 1 d . .
C17 C 0.5935(7) 0.2885(3) 0.7680(4) 0.0858(14) Uani 1 d . .
H17A H 0.6611(7) 0.3265(3) 0.7464(4) 0.129 Uiso 1 calc R .
H17B H 0.6737(7) 0.2472(3) 0.7741(4) 0.129 Uiso 1 calc R .
H17C H 0.5598(7) 0.3023(3) 0.8186(4) 0.129 Uiso 1 calc R .
C18 C 0.4543(8) 0.2444(4) 0.6040(5) 0.112(2) Uani 1 d U .
H18A H 0.5210(8) 0.2839(4) 0.5847(5) 0.168 Uiso 1 calc R .
H18B H 0.3448(8) 0.2330(4) 0.5665(5) 0.168 Uiso 1 calc R .
H18C H 0.5381(8) 0.2041(4) 0.6108(5) 0.168 Uiso 1 calc R .
C19 C 0.2452(9) 0.1952(3) 0.7417(5) 0.117(2) Uani 1 d U .
H19A H 0.1311(9) 0.1846(3) 0.7065(5) 0.175 Uiso 1 calc R .
H19B H 0.2114(9) 0.2090(3) 0.7923(5) 0.175 Uiso 1 calc R .
H19C H 0.3253(9) 0.1539(3) 0.7479(5) 0.175 Uiso 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
Ti 0.0610(4) 0.0519(4) 0.0451(3) 0.0018(2) 0.0054(2) -0.0025(3)
Cl1 0.0910(7) 0.0665(6) 0.0682(6) -0.0118(4) 0.0099(5) -0.0174(5)
Cl2 0.0633(5) 0.0792(7) 0.0741(6) 0.0038(5) 0.0099(4) 0.0051(4)
N1 0.064(2) 0.0472(15) 0.0431(13) 0.0028(11) 0.0044(11) 0.0003(12)
N2 0.0536(15) 0.0436(14) 0.060(2) 0.0011(12) 0.0061(12) 0.0033(11)
B 0.048(2) 0.049(2) 0.056(2) 0.006(2) 0.0025(15) -0.0006(15)
C1 0.065(2) 0.047(2) 0.059(2) 0.0070(15) 0.002(2) 0.0021(15)
C2 0.065(2) 0.069(2) 0.057(2) 0.012(2) -0.004(2) -0.001(2)
C3 0.091(3) 0.077(3) 0.048(2) 0.013(2) -0.003(2) 0.003(2)
C4 0.083(3) 0.076(3) 0.061(2) 0.023(2) 0.016(2) 0.001(2)
C5 0.066(2) 0.059(2) 0.067(2) 0.016(2) 0.003(2) -0.009(2)
C6 0.078(2) 0.049(2) 0.054(2) -0.0005(15) 0.005(2) 0.001(2)
C7 0.100(3) 0.049(2) 0.062(2) 0.008(2) -0.005(2) 0.000(2)
C8 0.106(3) 0.063(2) 0.054(2) 0.009(2) 0.006(2) -0.020(2)
C9 0.085(3) 0.074(3) 0.059(2) 0.004(2) 0.017(2) -0.013(2)
C10 0.071(2) 0.053(2) 0.059(2) 0.002(2) 0.011(2) -0.002(2)
C11 0.066(2) 0.044(2) 0.0402(15) 0.0011(13) 0.0008(13) -0.0016(14)
Si12 0.0652(6) 0.0530(5) 0.0519(5) -0.0043(4) 0.0062(4) -0.0029(4)
C13 0.076(3) 0.065(2) 0.080(3) -0.009(2) -0.014(2) 0.012(2)
C14 0.113(4) 0.122(5) 0.060(2) 0.002(3) 0.014(2) -0.039(3)
C15 0.079(3) 0.063(2) 0.095(3) -0.020(2) 0.000(2) -0.004(2)
Si16 0.0584(6) 0.0423(5) 0.1166(10) -0.0048(5) -0.0002(6) 0.0039(4)
C17 0.064(2) 0.061(2) 0.128(4) 0.008(3) -0.003(2) 0.009(2)
C18 0.075(3) 0.107(4) 0.153(5) -0.061(4) 0.013(3) 0.016(3)
C19 0.095(4) 0.060(3) 0.186(7) 0.034(4) -0.016(4) -0.016(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
Ti N1 1.941(3) . ?
Ti Cl1 2.2385(12) . ?
Ti Cl2 2.2553(13) . ?
Ti C1 2.271(4) . ?
Ti C2 2.281(4) . ?
Ti C5 2.343(4) . ?
Ti C3 2.362(4) . ?
Ti C4 2.372(4) . ?
Ti B 2.654(4) . ?
N1 C11 1.413(3) . ?
N1 B 1.436(5) . ?
N2 B 1.419(5) . ?
N2 Si16 1.755(3) . ?
N2 Si12 1.764(3) . ?
B C1 1.595(5) . ?
C1 C5 1.425(6) . ?
C1 C2 1.430(6) . ?
C2 C3 1.410(6) . ?
C3 C4 1.395(7) . ?
C4 C5 1.404(7) . ?
C6 C7 1.39 . ?
C6 C11 1.39 . ?
C7 C8 1.39 . ?
C8 C9 1.39 . ?
C9 C10 1.39 . ?
C10 C11 1.39 . ?
Si12 C13 1.849(5) . ?
Si12 C15 1.871(5) . ?
Si12 C14 1.873(5) . ?
Si16 C19 1.858(6) . ?
Si16 C17 1.860(5) . ?
Si16 C18 1.879(7) . ?

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 Ti Cl1 105.04(10) . . ?
N1 Ti Cl2 107.19(10) . . ?
Cl1 Ti Cl2 105.95(5) . . ?
N1 Ti C1 67.47(13) . . ?
Cl1 Ti C1 132.11(11) . . ?
Cl2 Ti C1 121.65(11) . . ?
N1 Ti C2 85.59(14) . . ?
Cl1 Ti C2 97.81(12) . . ?
Cl2 Ti C2 148.57(12) . . ?
C1 Ti C2 36.60(15) . . ?
N1 Ti C5 93.37(14) . . ?
Cl1 Ti C5 149.40(11) . . ?
Cl2 Ti C5 91.19(11) . . ?
C1 Ti C5 35.93(14) . . ?
C2 Ti C5 58.9(2) . . ?
N1 Ti C3 120.66(15) . . ?
Cl1 Ti C3 91.63(13) . . ?
Cl2 Ti C3 122.29(13) . . ?
C1 Ti C3 59.9(2) . . ?
C2 Ti C3 35.3(2) . . ?
C5 Ti C3 57.8(2) . . ?
N1 Ti C4 125.8(2) . . ?
Cl1 Ti C4 117.77(13) . . ?
Cl2 Ti C4 92.07(12) . . ?
C1 Ti C4 59.4(2) . . ?
C2 Ti C4 58.2(2) . . ?
C5 Ti C4 34.6(2) . . ?
C3 Ti C4 34.3(2) . . ?
N1 Ti B 31.90(12) . . ?
Cl1 Ti B 128.77(9) . . ?
Cl2 Ti B 112.38(9) . . ?
C1 Ti B 36.77(12) . . ?
C2 Ti B 64.36(13) . . ?
C5 Ti B 62.30(13) . . ?
C3 Ti B 95.32(15) . . ?
C4 Ti B 93.85(15) . . ?
C11 N1 B 129.8(3) . . ?
C11 N1 Ti 127.7(2) . . ?
B N1 Ti 102.5(2) . . ?
B N2 Si16 115.5(2) . . ?
B N2 Si12 122.7(2) . . ?
Si16 N2 Si12 121.6(2) . . ?
N2 B N1 130.0(3) . . ?
N2 B C1 127.5(3) . . ?
N1 B C1 101.8(3) . . ?
N2 B Ti 160.4(3) . . ?
N1 B Ti 45.6(2) . . ?
C1 B Ti 58.4(2) . . ?
C5 C1 C2 105.6(4) . . ?
C5 C1 B 118.6(3) . . ?
C2 C1 B 122.1(3) . . ?
C5 C1 Ti 74.8(2) . . ?
C2 C1 Ti 72.1(2) . . ?
B C1 Ti 84.8(2) . . ?
C3 C2 C1 109.1(4) . . ?
C3 C2 Ti 75.5(3) . . ?
C1 C2 Ti 71.3(2) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 Ti 73.2(2) . . ?
C2 C3 Ti 69.2(2) . . ?
C3 C4 C5 108.6(4) . . ?
C3 C4 Ti 72.5(2) . . ?
C5 C4 Ti 71.6(2) . . ?
C4 C5 C1 108.9(4) . . ?
C4 C5 Ti 73.8(2) . . ?
C1 C5 Ti 69.3(2) . . ?
C7 C6 C11 120.0 . . ?
C6 C7 C8 120.0 . . ?
C7 C8 C9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C9 C10 C11 120.0 . . ?
C10 C11 C6 120.0 . . ?
C10 C11 N1 118.2(2) . . ?
C6 C11 N1 121.8(2) . . ?
N2 Si12 C13 110.6(2) . . ?
N2 Si12 C15 108.7(2) . . ?
C13 Si12 C15 106.1(2) . . ?
N2 Si12 C14 112.7(2) . . ?
C13 Si12 C14 109.4(3) . . ?
C15 Si12 C14 109.1(3) . . ?
N2 Si16 C19 110.7(2) . . ?
N2 Si16 C17 108.6(2) . . ?
C19 Si16 C17 109.5(3) . . ?
N2 Si16 C18 109.4(3) . . ?
C19 Si16 C18 112.3(4) . . ?
C17 Si16 C18 106.2(3) . . ?

_refine_diff_density_max         0.713
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.061

#===END

data_Compound_12
_database_code_depnum_ccdc_archive 'CCDC 225924'

_audit_creation_method           SHELXL
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C25 H37 B N4 Ti'
_chemical_formula_weight         452.30
_chemical_melting_point          ?
_chemical_compound_source        ?

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'
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                   9.6645(10)
_cell_length_b                   9.8449(13)
_cell_length_c                   13.8532(14)
_cell_angle_alpha                88.386(10)
_cell_angle_beta                 80.406(8)
_cell_angle_gamma                75.145(9)
_cell_volume                     1256.1(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    203(2)
_cell_measurement_reflns_used    33
_cell_measurement_theta_min      4.87
_cell_measurement_theta_max      12.60

_exptl_crystal_description       blocks
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.77
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.47
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             484
_exptl_absorpt_coefficient_mu    0.359
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      203(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       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_standards_number         3
_diffrn_standards_interval_count 97
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        11.85
_diffrn_reflns_number            4715
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4427
_reflns_number_observed          3445
_reflns_observed_criterion       >2sigma(I)

_computing_data_collection       'Siemens XSCANS'
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except for 282 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses 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 observed criterion
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0971P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4145
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_obs          0.0522
_refine_ls_wR_factor_all         0.1484
_refine_ls_wR_factor_obs         0.1318
_refine_ls_goodness_of_fit_all   1.016
_refine_ls_goodness_of_fit_obs   1.053
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.053
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Ti Ti 0.69706(5) 0.57700(5) 0.69254(3) 0.0252(2) Uani 1 d . .
B B 0.8543(3) 0.3602(3) 0.7849(2) 0.0279(6) Uani 1 d . .
N1 N 0.7507(3) 0.3695(2) 0.7210(2) 0.0295(5) Uani 1 d . .
N2 N 0.9409(3) 0.2419(2) 0.8259(2) 0.0301(5) Uani 1 d . .
N3 N 0.7582(3) 0.6047(2) 0.5563(2) 0.0325(5) Uani 1 d . .
N4 N 0.4899(3) 0.6294(2) 0.7024(2) 0.0330(5) Uani 1 d . .
C1 C 0.8526(3) 0.5213(3) 0.8036(2) 0.0296(6) Uani 1 d . .
C2 C 0.9164(3) 0.6031(3) 0.7316(2) 0.0322(6) Uani 1 d . .
H2A H 1.0051(3) 0.5693(3) 0.6896(2) 0.039 Uiso 1 calc R .
C3 C 0.8284(4) 0.7414(3) 0.7319(2) 0.0355(6) Uani 1 d . .
H3A H 0.8445(4) 0.8124(3) 0.6879(2) 0.043 Uiso 1 calc R .
C4 C 0.7102(3) 0.7546(3) 0.8113(2) 0.0338(6) Uani 1 d . .
C5 C 0.7258(3) 0.6197(3) 0.8567(2) 0.0300(6) Uani 1 d . .
C6 C 0.6229(4) 0.6024(3) 0.9388(2) 0.0383(7) Uani 1 d . .
H6A H 0.6302(4) 0.5143(3) 0.9684(2) 0.046 Uiso 1 calc R .
C7 C 0.5125(4) 0.7167(4) 0.9743(3) 0.0486(8) Uani 1 d . .
H7A H 0.4453(4) 0.7062(4) 1.0296(3) 0.058 Uiso 1 calc R .
C8 C 0.4973(4) 0.8497(4) 0.9298(3) 0.0518(9) Uani 1 d . .
H8A H 0.4201(4) 0.9255(4) 0.9559(3) 0.062 Uiso 1 calc R .
C9 C 0.5926(4) 0.8697(3) 0.8499(3) 0.0453(8) Uani 1 d . .
H9A H 0.5810(4) 0.9582(3) 0.8205(3) 0.054 Uiso 1 calc R .
C10 C 0.8118(2) 0.1893(2) 0.59220(14) 0.0415(7) Uani 1 d G .
H10A H 0.9020(2) 0.2102(2) 0.57325(14) 0.050 Uiso 1 calc R .
C11 C 0.7775(2) 0.0841(2) 0.54332(14) 0.0506(9) Uani 1 d G .
H11A H 0.8445(3) 0.0339(3) 0.4913(2) 0.061 Uiso 1 calc R .
C12 C 0.6441(3) 0.0533(2) 0.5714(2) 0.0514(9) Uani 1 d G .
H12A H 0.6209(3) -0.0178(3) 0.5383(2) 0.062 Uiso 1 calc R .
C13 C 0.5450(2) 0.1276(2) 0.6483(2) 0.0555(10) Uani 1 d G .
H13A H 0.4548(2) 0.1068(3) 0.6672(3) 0.067 Uiso 1 calc R .
C14 C 0.5794(2) 0.2328(2) 0.69716(14) 0.0413(7) Uani 1 d G .
H14A H 0.5124(3) 0.2831(3) 0.7492(2) 0.050 Uiso 1 calc R .
C15 C 0.7128(2) 0.2637(2) 0.66912(13) 0.0297(6) Uani 1 d G .
C16 C 1.0400(3) 0.2520(3) 0.8947(2) 0.0372(7) Uani 1 d . .
H16A H 1.0870(3) 0.1545(3) 0.9114(2) 0.045 Uiso 1 calc R .
C17 C 0.9581(4) 0.3260(4) 0.9908(2) 0.0459(8) Uani 1 d . .
H17A H 0.8815(4) 0.2819(4) 1.0178(2) 0.069 Uiso 1 calc R .
H17B H 0.9161(4) 0.4243(4) 0.9786(2) 0.069 Uiso 1 calc R .
H17C H 1.0249(4) 0.3190(4) 1.0370(2) 0.069 Uiso 1 calc R .
C18 C 1.1623(4) 0.3189(4) 0.8495(3) 0.0549(9) Uani 1 d . .
H18A H 1.2124(4) 0.2701(4) 0.7888(3) 0.082 Uiso 1 calc R .
H18B H 1.2303(4) 0.3118(4) 0.8948(3) 0.082 Uiso 1 calc R .
H18C H 1.1215(4) 0.4171(4) 0.8365(3) 0.082 Uiso 1 calc R .
C19 C 0.9363(4) 0.0964(3) 0.8048(2) 0.0358(7) Uani 1 d . .
H19A H 0.8679(4) 0.1033(3) 0.7580(2) 0.043 Uiso 1 calc R .
C20 C 0.8759(5) 0.0274(4) 0.8957(3) 0.0571(10) Uani 1 d . .
H20A H 0.7831(5) 0.0874(4) 0.9252(3) 0.086 Uiso 1 calc R .
H20B H 0.9430(5) 0.0134(4) 0.9421(3) 0.086 Uiso 1 calc R .
H20C H 0.8631(5) -0.0626(4) 0.8779(3) 0.086 Uiso 1 calc R .
C21 C 1.0821(5) 0.0071(4) 0.7553(4) 0.0686(12) Uani 1 d . .
H21A H 1.1170(5) 0.0547(4) 0.6976(4) 0.103 Uiso 1 calc R .
H21B H 1.0712(5) -0.0831(4) 0.7362(4) 0.103 Uiso 1 calc R .
H21C H 1.1511(5) -0.0071(4) 0.8004(4) 0.103 Uiso 1 calc R .
C22 C 0.8602(4) 0.6728(3) 0.4981(2) 0.0434(8) Uani 1 d . .
H22A H 0.9012(23) 0.7221(25) 0.5412(2) 0.065 Uiso 1 calc R .
H22B H 0.8101(8) 0.7393(22) 0.4545(15) 0.065 Uiso 1 calc R .
H22C H 0.9374(17) 0.6025(5) 0.4599(16) 0.065 Uiso 1 calc R .
C23 C 0.6962(4) 0.5297(4) 0.4919(2) 0.0438(7) Uani 1 d . .
H23A H 0.6280(23) 0.4849(25) 0.5310(3) 0.066 Uiso 1 calc R .
H23B H 0.7733(5) 0.4588(20) 0.4540(15) 0.066 Uiso 1 calc R .
H23C H 0.6463(26) 0.5957(6) 0.4479(14) 0.066 Uiso 1 calc R .
C24 C 0.4173(4) 0.7428(4) 0.6439(3) 0.0495(8) Uani 1 d . .
H24A H 0.4866(8) 0.7606(22) 0.5890(13) 0.074 Uiso 1 calc R .
H24B H 0.3776(29) 0.8273(9) 0.6841(7) 0.074 Uiso 1 calc R .
H24C H 0.3393(22) 0.7158(14) 0.6197(19) 0.074 Uiso 1 calc R .
C25 C 0.3853(4) 0.5916(4) 0.7800(3) 0.0492(8) Uani 1 d . .
H25A H 0.4356(5) 0.5187(22) 0.8195(13) 0.074 Uiso 1 calc R .
H25B H 0.3155(19) 0.5574(29) 0.7512(3) 0.074 Uiso 1 calc R .
H25C H 0.3351(23) 0.6737(8) 0.8208(13) 0.074 Uiso 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
Ti 0.0240(3) 0.0242(2) 0.0267(2) -0.0014(2) -0.0003(2) -0.0071(2)
B 0.025(2) 0.0287(14) 0.0290(14) -0.0047(11) 0.0018(12) -0.0094(12)
N1 0.0319(13) 0.0235(10) 0.0347(11) -0.0009(9) -0.0064(10) -0.0091(9)
N2 0.0300(13) 0.0279(11) 0.0319(11) -0.0029(9) -0.0062(10) -0.0054(9)
N3 0.0324(13) 0.0338(11) 0.0306(11) -0.0014(9) -0.0008(10) -0.0098(10)
N4 0.0248(12) 0.0341(12) 0.0382(12) -0.0022(9) -0.0003(10) -0.0069(10)
C1 0.0296(15) 0.0307(13) 0.0315(13) -0.0043(10) -0.0059(11) -0.0120(11)
C2 0.0290(15) 0.0365(14) 0.0327(13) -0.0058(11) 0.0005(11) -0.0143(12)
C3 0.043(2) 0.0307(13) 0.0363(14) -0.0011(11) -0.0011(13) -0.0191(12)
C4 0.035(2) 0.0308(13) 0.0361(14) -0.0069(11) -0.0017(12) -0.0121(12)
C5 0.033(2) 0.0314(13) 0.0277(12) -0.0043(10) -0.0038(11) -0.0128(11)
C6 0.045(2) 0.040(2) 0.0308(14) -0.0050(11) 0.0010(13) -0.0177(14)
C7 0.050(2) 0.053(2) 0.041(2) -0.0134(14) 0.0109(15) -0.019(2)
C8 0.049(2) 0.039(2) 0.059(2) -0.0220(15) 0.008(2) -0.0056(15)
C9 0.052(2) 0.0288(14) 0.052(2) -0.0107(13) 0.001(2) -0.0095(14)
C10 0.049(2) 0.043(2) 0.0366(15) -0.0005(12) -0.0058(14) -0.0200(15)
C11 0.075(3) 0.042(2) 0.037(2) -0.0080(13) -0.012(2) -0.017(2)
C12 0.068(3) 0.0320(15) 0.064(2) -0.0019(14) -0.036(2) -0.016(2)
C13 0.044(2) 0.040(2) 0.091(3) 0.003(2) -0.026(2) -0.019(2)
C14 0.034(2) 0.0324(14) 0.060(2) -0.0010(13) -0.0092(14) -0.0113(12)
C15 0.035(2) 0.0223(12) 0.0352(13) 0.0057(10) -0.0134(12) -0.0090(11)
C16 0.033(2) 0.0372(14) 0.043(2) -0.0008(12) -0.0127(13) -0.0080(12)
C17 0.062(2) 0.044(2) 0.037(2) -0.0033(13) -0.016(2) -0.016(2)
C18 0.038(2) 0.065(2) 0.069(2) 0.006(2) -0.017(2) -0.021(2)
C19 0.037(2) 0.0281(13) 0.041(2) -0.0067(11) -0.0126(13) -0.0015(12)
C20 0.074(3) 0.044(2) 0.063(2) 0.004(2) -0.017(2) -0.030(2)
C21 0.056(3) 0.053(2) 0.084(3) -0.029(2) 0.000(2) 0.005(2)
C22 0.051(2) 0.042(2) 0.0349(15) 0.0011(12) 0.0066(14) -0.0177(15)
C23 0.046(2) 0.054(2) 0.0331(15) -0.0038(13) -0.0046(13) -0.0167(15)
C24 0.037(2) 0.041(2) 0.066(2) 0.0013(15) -0.010(2) -0.0002(14)
C25 0.036(2) 0.056(2) 0.054(2) -0.001(2) 0.004(2) -0.017(2)

_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
Ti N3 1.915(2) . ?
Ti N4 1.918(3) . ?
Ti N1 2.020(2) . ?
Ti C1 2.286(3) . ?
Ti C2 2.350(3) . ?
Ti C5 2.397(3) . ?
Ti C3 2.422(3) . ?
Ti C4 2.475(3) . ?
Ti B 2.708(3) . ?
B N2 1.414(4) . ?
B N1 1.428(4) . ?
B C1 1.610(4) . ?
N1 C15 1.436(3) . ?
N2 C16 1.482(4) . ?
N2 C19 1.483(4) . ?
N3 C22 1.454(4) . ?
N3 C23 1.464(4) . ?
N4 C25 1.457(4) . ?
N4 C24 1.460(4) . ?
C1 C2 1.424(4) . ?
C1 C5 1.454(4) . ?
C2 C3 1.408(4) . ?
C3 C4 1.430(4) . ?
C4 C9 1.425(4) . ?
C4 C5 1.436(4) . ?
C5 C6 1.418(4) . ?
C6 C7 1.374(5) . ?
C7 C8 1.415(5) . ?
C8 C9 1.362(5) . ?
C10 C11 1.39 . ?
C10 C15 1.39 . ?
C11 C12 1.39 . ?
C12 C13 1.39 . ?
C13 C14 1.39 . ?
C14 C15 1.39 . ?
C16 C17 1.529(4) . ?
C16 C18 1.534(5) . ?
C19 C20 1.515(5) . ?
C19 C21 1.518(5) . ?

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
N3 Ti N4 101.72(11) . . ?
N3 Ti N1 109.35(10) . . ?
N4 Ti N1 105.61(10) . . ?
N3 Ti C1 123.58(11) . . ?
N4 Ti C1 134.29(10) . . ?
N1 Ti C1 67.28(10) . . ?
N3 Ti C2 91.70(11) . . ?
N4 Ti C2 152.96(10) . . ?
N1 Ti C2 91.58(10) . . ?
C1 Ti C2 35.74(10) . . ?
N3 Ti C5 145.79(11) . . ?
N4 Ti C5 101.62(10) . . ?
N1 Ti C5 87.87(9) . . ?
C1 Ti C5 36.07(10) . . ?
C2 Ti C5 57.52(10) . . ?
N3 Ti C3 89.15(10) . . ?
N4 Ti C3 121.63(11) . . ?
N1 Ti C3 124.45(11) . . ?
C1 Ti C3 59.27(10) . . ?
C2 Ti C3 34.29(11) . . ?
C5 Ti C3 57.22(10) . . ?
N3 Ti C4 118.17(10) . . ?
N4 Ti C4 96.34(11) . . ?
N1 Ti C4 121.56(10) . . ?
C1 Ti C4 59.01(10) . . ?
C2 Ti C4 56.64(10) . . ?
C5 Ti C4 34.23(10) . . ?
C3 Ti C4 33.94(10) . . ?
N3 Ti B 119.39(10) . . ?
N4 Ti B 126.02(10) . . ?
N1 Ti B 31.02(10) . . ?
C1 Ti B 36.37(9) . . ?
C2 Ti B 63.18(10) . . ?
C5 Ti B 62.89(9) . . ?
C3 Ti B 94.00(10) . . ?
C4 Ti B 93.54(10) . . ?
N2 B N1 130.6(3) . . ?
N2 B C1 125.4(3) . . ?
N1 B C1 104.0(2) . . ?
N2 B Ti 175.5(2) . . ?
N1 B Ti 46.80(13) . . ?
C1 B Ti 57.40(14) . . ?
B N1 C15 131.8(2) . . ?
B N1 Ti 102.2(2) . . ?
C15 N1 Ti 124.7(2) . . ?
B N2 C16 123.5(2) . . ?
B N2 C19 122.1(2) . . ?
C16 N2 C19 114.4(2) . . ?
C22 N3 C23 109.8(2) . . ?
C22 N3 Ti 136.7(2) . . ?
C23 N3 Ti 113.3(2) . . ?
C25 N4 C24 110.5(3) . . ?
C25 N4 Ti 126.7(2) . . ?
C24 N4 Ti 121.2(2) . . ?
C2 C1 C5 105.1(2) . . ?
C2 C1 B 123.0(2) . . ?
C5 C1 B 121.7(2) . . ?
C2 C1 Ti 74.6(2) . . ?
C5 C1 Ti 76.1(2) . . ?
B C1 Ti 86.2(2) . . ?
C3 C2 C1 110.8(3) . . ?
C3 C2 Ti 75.7(2) . . ?
C1 C2 Ti 69.7(2) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 Ti 70.0(2) . . ?
C4 C3 Ti 75.1(2) . . ?
C9 C4 C3 133.0(3) . . ?
C9 C4 C5 119.7(3) . . ?
C3 C4 C5 107.3(3) . . ?
C9 C4 Ti 125.0(2) . . ?
C3 C4 Ti 71.0(2) . . ?
C5 C4 Ti 69.91(15) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 C1 131.6(3) . . ?
C4 C5 C1 108.9(2) . . ?
C6 C5 Ti 121.9(2) . . ?
C4 C5 Ti 75.9(2) . . ?
C1 C5 Ti 67.80(15) . . ?
C7 C6 C5 118.8(3) . . ?
C6 C7 C8 121.7(3) . . ?
C9 C8 C7 121.1(3) . . ?
C8 C9 C4 119.2(3) . . ?
C11 C10 C15 120.0 . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C14 C15 C10 120.0 . . ?
C14 C15 N1 120.3(2) . . ?
C10 C15 N1 119.6(2) . . ?
N2 C16 C17 112.1(3) . . ?
N2 C16 C18 113.3(3) . . ?
C17 C16 C18 111.1(3) . . ?
N2 C19 C20 111.6(3) . . ?
N2 C19 C21 112.5(3) . . ?
C20 C19 C21 111.9(3) . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.387
_refine_diff_density_rms         0.070

#===END