Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186

_publ_requested_journal       'Dalton Transactions'

loop_
_publ_author_name
'Siemeling, U.'
'Kolling, Lars'
'Stammler, Anja'
'Stammler, Hans-Georg'

_publ_contact_author_name     	'Dr U Siemeling'  
_publ_contact_author_address 
;
Department of Physics
Kassel University
Heinrich-Plett Strasse 40
Kassel
D-34132
GERMANY
;

_publ_contact_author_email       'SIEMELING@UNI-KASSEL.DE'

_publ_section_title		
;
Ansa-di(phosphaneiminato) titanium chelates: novel isolobal
analogues of ansa-titanocene derivatives
;

data_lako6 

_database_code_CSD	183851


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
?
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ?
_chemical_formula_sum 
'C31.94 H54.94 Cl0.15 N2 P2 Ti' 
_chemical_formula_weight          582.22 

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' 
'P'  'P'   0.1023   0.0942 
'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' 
'Cl'  'Cl'   0.1484   0.1585 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Orthorhombic 
_symmetry_space_group_name_H-M    'P b c a' 

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

_cell_length_a                    17.6750(4) 
_cell_length_b                    16.6950(4) 
_cell_length_c                    23.0070(6) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      6789.0(3) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     103(2) 
_cell_measurement_reflns_used     6509 
_cell_measurement_theta_min       2.910 
_cell_measurement_theta_max       25.028 

_exptl_crystal_description        needles 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           0.11 
_exptl_crystal_size_mid           0.07 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.139 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              2521 
_exptl_absorpt_coefficient_mu     0.380 
_exptl_absorpt_correction_type    Multi-Scan 
_exptl_absorpt_correction_T_min   0.9594 
_exptl_absorpt_correction_T_max   0.9739 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 

; 

_diffrn_ambient_temperature       100(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   'Kappa CCD'
_diffrn_measurement_method        'CCD; rotation images; thick slices' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             48069
_diffrn_reflns_av_R_equivalents   0.122 
_diffrn_reflns_av_sigmaI/netI     0.0779 
_diffrn_reflns_limit_h_min        -20 
_diffrn_reflns_limit_h_max        20 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -27 
_diffrn_reflns_limit_l_max        27 
_diffrn_reflns_theta_min          3.02 
_diffrn_reflns_theta_max          25.03 
_reflns_number_total              5962 
_reflns_number_gt                 3812 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'KappaCCD' 
_computing_cell_refinement        'HKL Scalepack (Otwinowski & Minor 1997)' 
_computing_data_reduction         
'Denzo and Scalepak (Otwinowski & Minor, 1997)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL-PLUS(1990)'
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 

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

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+2.6397P] 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          5962 
_refine_ls_number_parameters      364 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0962 
_refine_ls_R_factor_gt            0.0495 
_refine_ls_wR_factor_ref          0.1226 
_refine_ls_wR_factor_gt           0.1057 
_refine_ls_goodness_of_fit_ref    1.011 
_refine_ls_restrained_S_all       1.011 
_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_symetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Ti1 Ti 0.14626(3) 0.72479(3) 0.24818(2) 0.02544(16) Uani 1 1 d . . . 
P1 P 0.19692(5) 0.59516(5) 0.15247(3) 0.0275(2) Uani 1 1 d . . . 
P2 P 0.28879(5) 0.66351(5) 0.33337(3) 0.0273(2) Uani 1 1 d . . . 
N1 N 0.15143(14) 0.66702(15) 0.18108(11) 0.0322(6) Uani 1 1 d . A . 
N2 N 0.21418(14) 0.69494(15) 0.30277(11) 0.0320(6) Uani 1 1 d . A . 
C1 C 0.27000(18) 0.55739(18) 0.19992(13) 0.0323(8) Uani 1 1 d . A . 
H1A H 0.2455 0.5356 0.2352 0.039 Uiso 1 1 calc R . . 
H1B H 0.2954 0.5122 0.1800 0.039 Uiso 1 1 calc R . . 
C2 C 0.33083(18) 0.6172(2) 0.21904(14) 0.0353(8) Uani 1 1 d . . . 
H2A H 0.3124 0.6724 0.2122 0.042 Uiso 1 1 calc R A . 
H2B H 0.3768 0.6092 0.1952 0.042 Uiso 1 1 calc R . . 
C3 C 0.35117(17) 0.60723(19) 0.28405(12) 0.0302(7) Uani 1 1 d . A . 
H3A H 0.4039 0.6252 0.2901 0.036 Uiso 1 1 calc R . . 
H3B H 0.3486 0.5497 0.2942 0.036 Uiso 1 1 calc R . . 
C4 C 0.0329(3) 0.7243(3) 0.2829(2) 0.0291(11) Uani 0.919(3) 1 d P A 1 
H4A H 0.0026 0.7644 0.2614 0.035 Uiso 0.919(3) 1 calc PR A 1 
H4B H 0.0102 0.6711 0.2753 0.035 Uiso 0.919(3) 1 calc PR A 1 
C5 C 0.02618(18) 0.7411(2) 0.34444(14) 0.0315(9) Uani 0.919(3) 1 d P A 1 
C6 C 0.0024(2) 0.6842(3) 0.38459(16) 0.0434(10) Uani 0.919(3) 1 d P A 1 
H6A H -0.0104 0.6320 0.3713 0.052 Uiso 0.919(3) 1 calc PR A 1 
C7 C -0.0032(2) 0.7013(3) 0.44424(16) 0.0474(11) Uani 0.919(3) 1 d P A 1 
H7A H -0.0202 0.6616 0.4708 0.057 Uiso 0.919(3) 1 calc PR A 1 
C8 C 0.0162(2) 0.7764(3) 0.46350(17) 0.0541(12) Uani 0.919(3) 1 d P A 1 
H8A H 0.0128 0.7886 0.5037 0.065 Uiso 0.919(3) 1 calc PR A 1 
C9 C 0.0405(2) 0.8338(3) 0.42539(16) 0.0481(11) Uani 0.919(3) 1 d P A 1 
H9A H 0.0545 0.8853 0.4393 0.058 Uiso 0.919(3) 1 calc PR A 1 
C10 C 0.0447(2) 0.8168(2) 0.36694(16) 0.0408(10) Uani 0.919(3) 1 d P A 1 
H10A H 0.0606 0.8577 0.3409 0.049 Uiso 0.919(3) 1 calc PR A 1 
Cl1 Cl 0.0275(9) 0.6943(8) 0.2814(7) 0.030(4) Uiso 0.081(3) 1 d P A 2 
C11 C 0.1678(2) 0.8476(2) 0.2229(2) 0.0298(10) Uani 0.930(3) 1 d P A 1 
H11A H 0.1681 0.8811 0.2584 0.036 Uiso 0.930(3) 1 calc PR A 1 
H11B H 0.2191 0.8504 0.2057 0.036 Uiso 0.930(3) 1 calc PR A 1 
C12 C 0.11389(19) 0.88259(19) 0.18135(15) 0.0308(9) Uani 0.930(3) 1 d P A 1 
C13 C 0.05512(19) 0.9330(2) 0.19928(16) 0.0329(9) Uani 0.930(3) 1 d P A 1 
H13A H 0.0499 0.9450 0.2394 0.039 Uiso 0.930(3) 1 calc PR A 1 
C14 C 0.0046(2) 0.9658(2) 0.16042(15) 0.0377(9) Uani 0.930(3) 1 d P A 1 
H14A H -0.0348 0.9995 0.1742 0.045 Uiso 0.930(3) 1 calc PR A 1 
C15 C 0.0106(2) 0.9501(2) 0.10139(16) 0.0383(9) Uani 0.930(3) 1 d P A 1 
H15A H -0.0236 0.9734 0.0744 0.046 Uiso 0.930(3) 1 calc PR A 1 
C16 C 0.0678(2) 0.8996(2) 0.08271(16) 0.0386(9) Uani 0.930(3) 1 d P A 1 
H16A H 0.0724 0.8876 0.0425 0.046 Uiso 0.930(3) 1 calc PR A 1 
C17 C 0.1175(2) 0.8670(2) 0.12110(15) 0.0342(9) Uani 0.930(3) 1 d P A 1 
H17A H 0.1561 0.8326 0.1069 0.041 Uiso 0.930(3) 1 calc PR A 1 
Cl2 Cl 0.1683(9) 0.8638(9) 0.2452(7) 0.032(5) Uiso 0.070(3) 1 d P A 2 
C18 C 0.24313(19) 0.6280(2) 0.08335(13) 0.0366(8) Uani 1 1 d . A . 
C19 C 0.2846(2) 0.7069(2) 0.09540(14) 0.0397(9) Uani 1 1 d . . . 
H19A H 0.3094 0.7254 0.0597 0.060 Uiso 1 1 calc R A . 
H19B H 0.3227 0.6984 0.1257 0.060 Uiso 1 1 calc R . . 
H19C H 0.2481 0.7473 0.1085 0.060 Uiso 1 1 calc R . . 
C20 C 0.1816(2) 0.6435(2) 0.03775(14) 0.0501(10) Uani 1 1 d . . . 
H20A H 0.2047 0.6664 0.0028 0.075 Uiso 1 1 calc R A . 
H20B H 0.1443 0.6811 0.0535 0.075 Uiso 1 1 calc R . . 
H20C H 0.1566 0.5929 0.0279 0.075 Uiso 1 1 calc R . . 
C21 C 0.3021(2) 0.5674(2) 0.06088(15) 0.0484(10) Uani 1 1 d . . . 
H21A H 0.3279 0.5898 0.0269 0.073 Uiso 1 1 calc R A . 
H21B H 0.2766 0.5175 0.0500 0.073 Uiso 1 1 calc R . . 
H21C H 0.3392 0.5565 0.0915 0.073 Uiso 1 1 calc R . . 
C22 C 0.13121(18) 0.50824(19) 0.14214(13) 0.0327(8) Uani 1 1 d . A . 
C23 C 0.05541(19) 0.5382(2) 0.11776(16) 0.0472(9) Uani 1 1 d . . . 
H23A H 0.0184 0.4944 0.1184 0.071 Uiso 1 1 calc R A . 
H23B H 0.0625 0.5565 0.0777 0.071 Uiso 1 1 calc R . . 
H23C H 0.0369 0.5827 0.1416 0.071 Uiso 1 1 calc R . . 
C24 C 0.1626(2) 0.4409(2) 0.10343(15) 0.0457(9) Uani 1 1 d . . . 
H24A H 0.1296 0.3939 0.1061 0.068 Uiso 1 1 calc R A . 
H24B H 0.2136 0.4265 0.1165 0.068 Uiso 1 1 calc R . . 
H24C H 0.1647 0.4593 0.0630 0.068 Uiso 1 1 calc R . . 
C25 C 0.1153(2) 0.4735(2) 0.20224(15) 0.0456(9) Uani 1 1 d . . . 
H25A H 0.0739 0.4346 0.1996 0.068 Uiso 1 1 calc R A . 
H25B H 0.1009 0.5167 0.2288 0.068 Uiso 1 1 calc R . . 
H25C H 0.1608 0.4468 0.2169 0.068 Uiso 1 1 calc R . . 
C26 C 0.26376(19) 0.5925(2) 0.39264(13) 0.0380(8) Uani 1 1 d . A . 
C27 C 0.2155(2) 0.5271(2) 0.36433(18) 0.0619(12) Uani 1 1 d . . . 
H27A H 0.1962 0.4909 0.3944 0.093 Uiso 1 1 calc R A . 
H27B H 0.2466 0.4966 0.3368 0.093 Uiso 1 1 calc R . . 
H27C H 0.1730 0.5517 0.3437 0.093 Uiso 1 1 calc R . . 
C28 C 0.3325(2) 0.5533(3) 0.42142(17) 0.0644(12) Uani 1 1 d . . . 
H28A H 0.3159 0.5077 0.4450 0.097 Uiso 1 1 calc R A . 
H28B H 0.3581 0.5925 0.4463 0.097 Uiso 1 1 calc R . . 
H28C H 0.3676 0.5346 0.3913 0.097 Uiso 1 1 calc R . . 
C29 C 0.2146(2) 0.6343(3) 0.43839(16) 0.0620(12) Uani 1 1 d . . . 
H29A H 0.1933 0.5943 0.4648 0.093 Uiso 1 1 calc R A . 
H29B H 0.1735 0.6633 0.4191 0.093 Uiso 1 1 calc R . . 
H29C H 0.2457 0.6722 0.4605 0.093 Uiso 1 1 calc R . . 
C30 C 0.34715(18) 0.75036(19) 0.35733(13) 0.0332(8) Uani 1 1 d . A . 
C31 C 0.4251(2) 0.7276(2) 0.3813(2) 0.0713(14) Uani 1 1 d . . . 
H31B H 0.4541 0.7764 0.3895 0.107 Uiso 1 1 calc R A . 
H31C H 0.4522 0.6952 0.3525 0.107 Uiso 1 1 calc R . . 
H31D H 0.4189 0.6967 0.4172 0.107 Uiso 1 1 calc R . . 
C32 C 0.3039(3) 0.8005(2) 0.40180(18) 0.0727(14) Uani 1 1 d . . . 
H32A H 0.3306 0.8511 0.4083 0.109 Uiso 1 1 calc R A . 
H32B H 0.3003 0.7710 0.4385 0.109 Uiso 1 1 calc R . . 
H32C H 0.2529 0.8116 0.3871 0.109 Uiso 1 1 calc R . . 
C33 C 0.35882(19) 0.8027(2) 0.30331(14) 0.0393(8) Uani 1 1 d . . . 
H33B H 0.3887 0.8500 0.3137 0.059 Uiso 1 1 calc R A . 
H33C H 0.3095 0.8196 0.2882 0.059 Uiso 1 1 calc R . . 
H33D H 0.3857 0.7719 0.2735 0.059 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 0.0238(3) 0.0246(3) 0.0279(3) 0.0015(2) 0.0020(2) 0.0042(2) 
P1 0.0321(5) 0.0262(4) 0.0242(4) 0.0001(3) 0.0005(4) 0.0036(4) 
P2 0.0275(5) 0.0278(4) 0.0265(4) 0.0030(4) -0.0007(4) 0.0025(4) 
N1 0.0369(16) 0.0295(14) 0.0303(14) -0.0002(12) 0.0061(12) 0.0049(13) 
N2 0.0294(15) 0.0349(15) 0.0316(14) 0.0059(12) 0.0002(12) 0.0055(12) 
C1 0.0374(19) 0.0268(18) 0.0328(17) 0.0014(14) -0.0043(15) 0.0011(15) 
C2 0.0321(19) 0.035(2) 0.0390(19) -0.0006(16) 0.0021(16) 0.0037(15) 
C3 0.0310(18) 0.0292(18) 0.0303(17) -0.0025(14) -0.0041(15) 0.0039(15) 
C4 0.026(2) 0.025(3) 0.037(2) -0.002(2) -0.0025(16) 0.003(2) 
C5 0.0155(17) 0.046(2) 0.0328(19) 0.0047(17) -0.0015(15) 0.0044(16) 
C6 0.030(2) 0.056(3) 0.044(2) 0.005(2) -0.0023(18) -0.0064(19) 
C7 0.024(2) 0.083(3) 0.035(2) 0.019(2) 0.0014(17) -0.005(2) 
C8 0.040(2) 0.089(4) 0.034(2) -0.010(2) 0.0027(19) 0.004(2) 
C9 0.056(3) 0.054(3) 0.035(2) -0.010(2) -0.004(2) 0.007(2) 
C10 0.041(2) 0.040(2) 0.041(2) 0.0023(19) 0.0050(18) 0.0120(19) 
C11 0.035(2) 0.026(2) 0.029(2) 0.003(2) -0.0080(19) -0.0021(17) 
C12 0.0304(19) 0.0221(18) 0.040(2) 0.0018(15) -0.0022(17) -0.0068(16) 
C13 0.0290(19) 0.031(2) 0.039(2) 0.0037(16) 0.0007(16) 0.0008(16) 
C14 0.030(2) 0.032(2) 0.051(2) 0.0085(18) 0.0040(18) 0.0039(17) 
C15 0.028(2) 0.044(2) 0.043(2) 0.0098(18) -0.0060(17) -0.0015(18) 
C16 0.037(2) 0.041(2) 0.038(2) 0.0020(18) -0.0026(18) -0.0083(19) 
C17 0.034(2) 0.0280(19) 0.041(2) 0.0002(16) 0.0013(17) 0.0029(16) 
C18 0.041(2) 0.042(2) 0.0271(17) 0.0027(15) 0.0045(16) 0.0058(17) 
C19 0.043(2) 0.042(2) 0.0340(18) 0.0097(16) 0.0064(16) 0.0016(17) 
C20 0.056(2) 0.064(3) 0.0297(18) 0.0119(18) -0.0016(18) -0.003(2) 
C21 0.049(2) 0.054(2) 0.042(2) -0.0076(18) 0.0146(18) 0.0029(19) 
C22 0.0304(18) 0.0341(19) 0.0334(17) -0.0025(15) -0.0033(14) 0.0013(15) 
C23 0.037(2) 0.047(2) 0.058(2) 0.0011(19) -0.0078(18) 0.0025(18) 
C24 0.048(2) 0.036(2) 0.053(2) -0.0099(17) -0.0019(18) 0.0005(18) 
C25 0.047(2) 0.044(2) 0.045(2) 0.0055(17) 0.0013(17) -0.0137(18) 
C26 0.037(2) 0.045(2) 0.0316(17) 0.0103(16) 0.0019(16) 0.0037(17) 
C27 0.072(3) 0.045(2) 0.068(3) 0.020(2) -0.009(2) -0.016(2) 
C28 0.052(3) 0.083(3) 0.057(2) 0.040(2) 0.003(2) 0.014(2) 
C29 0.064(3) 0.071(3) 0.051(2) 0.013(2) 0.025(2) -0.001(2) 
C30 0.040(2) 0.0272(17) 0.0326(17) -0.0033(14) -0.0044(15) 0.0017(16) 
C31 0.077(3) 0.040(2) 0.096(3) -0.001(2) -0.057(3) -0.007(2) 
C32 0.117(4) 0.043(2) 0.059(3) -0.021(2) 0.033(3) -0.005(3) 
C33 0.035(2) 0.039(2) 0.045(2) 0.0053(16) -0.0030(17) -0.0086(16) 

_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 N2 1.807(2) . ? 
Ti1 N1 1.823(2) . ? 
Ti1 C4 2.157(5) . ? 
Ti1 C11 2.165(4) . ? 
Ti1 Cl1 2.291(16) . ? 
Ti1 Cl2 2.355(16) . ? 
P1 N1 1.587(3) . ? 
P1 C1 1.805(3) . ? 
P1 C18 1.870(3) . ? 
P1 C22 1.874(3) . ? 
P2 N2 1.584(3) . ? 
P2 C3 1.840(3) . ? 
P2 C26 1.860(3) . ? 
P2 C30 1.863(3) . ? 
C1 C2 1.532(4) . ? 
C2 C3 1.547(4) . ? 
C4 C5 1.448(5) . ? 
C5 C6 1.390(5) . ? 
C5 C10 1.404(5) . ? 
C6 C7 1.405(5) . ? 
C7 C8 1.374(6) . ? 
C8 C9 1.368(5) . ? 
C9 C10 1.376(5) . ? 
C11 C12 1.471(5) . ? 
C12 C13 1.399(5) . ? 
C12 C17 1.412(5) . ? 
C13 C14 1.377(5) . ? 
C14 C15 1.387(5) . ? 
C15 C16 1.384(5) . ? 
C16 C17 1.360(5) . ? 
C18 C20 1.533(4) . ? 
C18 C19 1.533(5) . ? 
C18 C21 1.541(5) . ? 
C22 C25 1.526(4) . ? 
C22 C23 1.536(5) . ? 
C22 C24 1.538(4) . ? 
C26 C28 1.532(5) . ? 
C26 C27 1.532(5) . ? 
C26 C29 1.533(5) . ? 
C30 C32 1.527(5) . ? 
C30 C31 1.532(5) . ? 
C30 C33 1.533(4) . ? 

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 
N2 Ti1 N1 114.17(12) . . ? 
N2 Ti1 C4 111.01(15) . . ? 
N1 Ti1 C4 111.00(15) . . ? 
N2 Ti1 C11 109.33(14) . . ? 
N1 Ti1 C11 105.34(16) . . ? 
C4 Ti1 C11 105.47(19) . . ? 
N2 Ti1 Cl1 108.4(4) . . ? 
N1 Ti1 Cl1 102.2(4) . . ? 
C4 Ti1 Cl1 12.7(3) . . ? 
C11 Ti1 Cl1 117.5(4) . . ? 
N2 Ti1 Cl2 100.5(4) . . ? 
N1 Ti1 Cl2 119.3(4) . . ? 
C4 Ti1 Cl2 99.7(4) . . ? 
C11 Ti1 Cl2 14.0(3) . . ? 
Cl1 Ti1 Cl2 112.3(5) . . ? 
N1 P1 C1 112.07(14) . . ? 
N1 P1 C18 110.64(14) . . ? 
C1 P1 C18 107.70(15) . . ? 
N1 P1 C22 108.91(14) . . ? 
C1 P1 C22 104.47(14) . . ? 
C18 P1 C22 112.94(15) . . ? 
N2 P2 C3 113.19(13) . . ? 
N2 P2 C26 109.80(14) . . ? 
C3 P2 C26 105.63(15) . . ? 
N2 P2 C30 109.55(14) . . ? 
C3 P2 C30 104.36(15) . . ? 
C26 P2 C30 114.24(15) . . ? 
P1 N1 Ti1 140.95(17) . . ? 
P2 N2 Ti1 162.35(17) . . ? 
C2 C1 P1 116.6(2) . . ? 
C1 C2 C3 111.8(3) . . ? 
C2 C3 P2 113.7(2) . . ? 
C5 C4 Ti1 115.9(3) . . ? 
C6 C5 C10 116.2(3) . . ? 
C6 C5 C4 122.8(4) . . ? 
C10 C5 C4 121.0(4) . . ? 
C5 C6 C7 122.1(4) . . ? 
C8 C7 C6 118.9(4) . . ? 
C9 C8 C7 120.7(4) . . ? 
C8 C9 C10 119.9(4) . . ? 
C9 C10 C5 122.2(4) . . ? 
C12 C11 Ti1 115.9(3) . . ? 
C13 C12 C17 115.7(3) . . ? 
C13 C12 C11 121.9(3) . . ? 
C17 C12 C11 122.4(3) . . ? 
C14 C13 C12 122.0(3) . . ? 
C13 C14 C15 120.7(3) . . ? 
C16 C15 C14 118.4(3) . . ? 
C17 C16 C15 120.9(3) . . ? 
C16 C17 C12 122.3(3) . . ? 
C20 C18 C19 108.5(3) . . ? 
C20 C18 C21 111.1(3) . . ? 
C19 C18 C21 107.5(3) . . ? 
C20 C18 P1 108.8(2) . . ? 
C19 C18 P1 107.9(2) . . ? 
C21 C18 P1 112.9(2) . . ? 
C25 C22 C23 107.1(3) . . ? 
C25 C22 C24 108.2(3) . . ? 
C23 C22 C24 109.9(3) . . ? 
C25 C22 P1 107.1(2) . . ? 
C23 C22 P1 109.6(2) . . ? 
C24 C22 P1 114.6(2) . . ? 
C28 C26 C27 108.7(3) . . ? 
C28 C26 C29 110.3(3) . . ? 
C27 C26 C29 107.6(3) . . ? 
C28 C26 P2 113.6(2) . . ? 
C27 C26 P2 106.0(2) . . ? 
C29 C26 P2 110.4(2) . . ? 
C32 C30 C31 110.2(3) . . ? 
C32 C30 C33 107.3(3) . . ? 
C31 C30 C33 108.2(3) . . ? 
C32 C30 P2 110.3(3) . . ? 
C31 C30 P2 114.3(2) . . ? 
C33 C30 P2 106.2(2) . . ? 

_diffrn_measured_fraction_theta_max    0.996 
_diffrn_reflns_theta_full              25.03 
_diffrn_measured_fraction_theta_full   0.996 
_refine_diff_density_max    0.433 
_refine_diff_density_min   -0.254 
_refine_diff_density_rms    0.056 

data_uli17 

_database_code_CSD	183852


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 

; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          'C21 H48 N2 P2 Ti' 
_chemical_formula_sum 
'C21 H48 N2 P2 Ti' 
_chemical_formula_weight          438.45 

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' 
'P'  'P'   0.1023   0.0942 
'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            Orthorhombic 
_symmetry_space_group_name_H-M    'P 21 21 21' 

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

_cell_length_a                    8.77800(10) 
_cell_length_b                    17.1110(2) 
_cell_length_c                    17.4480(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      2620.70(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     100(2) 
_cell_measurement_reflns_used     3347 
_cell_measurement_theta_min       2.910 
_cell_measurement_theta_max       27.485 

_exptl_crystal_description        Irregular 
_exptl_crystal_colour             Colourless 
_exptl_crystal_size_max           0.25 
_exptl_crystal_size_mid           0.17 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.111 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              960 
_exptl_absorpt_coefficient_mu     0.456 
_exptl_absorpt_correction_type    'Multi-Scan' 
_exptl_absorpt_correction_T_min   0.8944 
_exptl_absorpt_correction_T_max   0.9558 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 

; 

_diffrn_ambient_temperature       100(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   'Kappa CCD' 
_diffrn_measurement_method        'CCD; rotation images; thick slices' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             23338
_diffrn_reflns_av_R_equivalents   0.036 
_diffrn_reflns_av_sigmaI/netI     0.0286 
_diffrn_reflns_limit_h_min        -10 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          3.29 
_diffrn_reflns_theta_max          24.99 
_reflns_number_total              4565 
_reflns_number_gt                 4433 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'KappaCCD' 
_computing_cell_refinement        'HKL Scalepack (Otwinowski & Minor 1997)' 
_computing_data_reduction         
'Denzo and Scalepak (Otwinowski & Minor, 1997)' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'SHELXTL-PLUS (1990)' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 

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

_refine_ls_structure_factor_coef  Fsqd 
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc 
_refine_ls_weighting_details 
'calc w=1/[\s^2^(Fo^2^)+(0.0396P)^2^+2.6058P] 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_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881' 
_refine_ls_abs_structure_Flack    -0.01(3) 
_refine_ls_number_reflns          4565 
_refine_ls_number_parameters      249 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0397 
_refine_ls_R_factor_gt            0.0380 
_refine_ls_wR_factor_ref          0.0956 
_refine_ls_wR_factor_gt           0.0938 
_refine_ls_goodness_of_fit_ref    1.063 
_refine_ls_restrained_S_all       1.063 
_refine_ls_shift/su_max           0.002 
_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_symetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Ti1 Ti 0.08771(6) 0.51722(3) 0.75958(3) 0.02091(13) Uani 1 1 d . . . 
P1 P -0.07422(8) 0.58253(4) 0.91237(4) 0.02474(16) Uani 1 1 d . . . 
P2 P 0.14093(8) 0.69989(4) 0.70005(4) 0.02062(16) Uani 1 1 d . . . 
N1 N -0.0161(3) 0.52098(17) 0.85078(14) 0.0344(6) Uani 1 1 d . . . 
N2 N 0.1475(3) 0.61126(13) 0.72288(14) 0.0318(6) Uani 1 1 d . . . 
C1 C -0.0324(3) 0.68239(19) 0.8846(2) 0.0363(8) Uani 1 1 d . . . 
H1A H -0.0702 0.7176 0.9254 0.044 Uiso 1 1 calc R . . 
H1B H 0.0796 0.6886 0.8821 0.044 Uiso 1 1 calc R . . 
C2 C -0.1012(4) 0.70952(18) 0.8070(2) 0.0375(7) Uani 1 1 d . . . 
H2A H -0.1311 0.6633 0.7764 0.045 Uiso 1 1 calc R . . 
H2B H -0.1938 0.7411 0.8166 0.045 Uiso 1 1 calc R . . 
C3 C 0.0141(3) 0.75797(19) 0.76240(19) 0.0349(7) Uani 1 1 d . . . 
H3A H 0.0773 0.7877 0.7992 0.042 Uiso 1 1 calc R . . 
H3B H -0.0416 0.7962 0.7304 0.042 Uiso 1 1 calc R . . 
C4 C -0.0618(5) 0.46901(19) 0.67631(19) 0.0442(8) Uani 1 1 d . . . 
H4A H -0.1520 0.5023 0.6714 0.066 Uiso 1 1 calc R . . 
H4B H -0.0929 0.4165 0.6923 0.066 Uiso 1 1 calc R . . 
H4C H -0.0094 0.4660 0.6268 0.066 Uiso 1 1 calc R . . 
C5 C 0.2741(4) 0.43854(19) 0.7708(2) 0.0438(8) Uani 1 1 d . . . 
H5A H 0.3693 0.4682 0.7744 0.066 Uiso 1 1 calc R . . 
H5B H 0.2780 0.4041 0.7260 0.066 Uiso 1 1 calc R . . 
H5C H 0.2610 0.4070 0.8173 0.066 Uiso 1 1 calc R . . 
C6 C 0.0318(3) 0.56912(17) 1.00432(16) 0.0268(6) Uani 1 1 d . . . 
C7 C 0.1975(4) 0.5962(2) 0.9904(2) 0.0390(8) Uani 1 1 d . . . 
H7A H 0.2608 0.5814 1.0343 0.058 Uiso 1 1 calc R . . 
H7B H 0.1997 0.6531 0.9842 0.058 Uiso 1 1 calc R . . 
H7C H 0.2371 0.5713 0.9439 0.058 Uiso 1 1 calc R . . 
C8 C 0.0399(4) 0.48167(19) 1.02346(19) 0.0385(7) Uani 1 1 d . . . 
H8A H 0.1093 0.4737 1.0668 0.058 Uiso 1 1 calc R . . 
H8B H 0.0776 0.4528 0.9788 0.058 Uiso 1 1 calc R . . 
H8C H -0.0618 0.4627 1.0371 0.058 Uiso 1 1 calc R . . 
C9 C -0.0361(4) 0.61465(19) 1.07174(17) 0.0372(7) Uani 1 1 d . . . 
H9A H 0.0311 0.6098 1.1164 0.056 Uiso 1 1 calc R . . 
H9B H -0.1367 0.5934 1.0843 0.056 Uiso 1 1 calc R . . 
H9C H -0.0460 0.6699 1.0577 0.056 Uiso 1 1 calc R . . 
C10 C -0.2849(3) 0.57448(17) 0.92382(17) 0.0289(6) Uani 1 1 d . . . 
C11 C -0.3249(4) 0.49949(17) 0.9681(2) 0.0380(8) Uani 1 1 d . . . 
H11A H -0.4353 0.4912 0.9667 0.057 Uiso 1 1 calc R . . 
H11B H -0.2914 0.5046 1.0214 0.057 Uiso 1 1 calc R . . 
H11C H -0.2733 0.4548 0.9443 0.057 Uiso 1 1 calc R . . 
C12 C -0.3564(4) 0.64565(18) 0.9636(2) 0.0368(7) Uani 1 1 d . . . 
H12A H -0.4675 0.6400 0.9641 0.055 Uiso 1 1 calc R . . 
H12B H -0.3287 0.6933 0.9356 0.055 Uiso 1 1 calc R . . 
H12C H -0.3185 0.6491 1.0163 0.055 Uiso 1 1 calc R . . 
C13 C -0.3535(4) 0.5645(2) 0.8434(2) 0.0413(8) Uani 1 1 d . . . 
H13A H -0.4627 0.5534 0.8478 0.062 Uiso 1 1 calc R . . 
H13B H -0.3029 0.5210 0.8172 0.062 Uiso 1 1 calc R . . 
H13C H -0.3386 0.6126 0.8139 0.062 Uiso 1 1 calc R . . 
C14 C 0.0544(3) 0.71182(17) 0.60300(16) 0.0260(6) Uani 1 1 d . . . 
C15 C -0.1140(4) 0.6878(2) 0.6107(2) 0.0394(8) Uani 1 1 d . . . 
H15A H -0.1585 0.6814 0.5595 0.059 Uiso 1 1 calc R . . 
H15B H -0.1698 0.7284 0.6386 0.059 Uiso 1 1 calc R . . 
H15C H -0.1209 0.6383 0.6387 0.059 Uiso 1 1 calc R . . 
C16 C 0.0625(4) 0.79605(18) 0.57251(18) 0.0411(8) Uani 1 1 d . . . 
H16A H -0.0013 0.8008 0.5267 0.062 Uiso 1 1 calc R . . 
H16B H 0.1682 0.8088 0.5595 0.062 Uiso 1 1 calc R . . 
H16C H 0.0259 0.8322 0.6120 0.062 Uiso 1 1 calc R . . 
C17 C 0.1299(4) 0.65536(18) 0.54693(18) 0.0370(7) Uani 1 1 d . . . 
H17A H 0.0773 0.6577 0.4975 0.056 Uiso 1 1 calc R . . 
H17B H 0.1241 0.6021 0.5673 0.056 Uiso 1 1 calc R . . 
H17C H 0.2370 0.6700 0.5400 0.056 Uiso 1 1 calc R . . 
C18 C 0.3315(3) 0.74615(18) 0.70975(18) 0.0314(7) Uani 1 1 d . . . 
C19 C 0.3323(5) 0.8341(2) 0.7004(3) 0.0630(12) Uani 1 1 d . . . 
H19A H 0.4260 0.8556 0.7226 0.095 Uiso 1 1 calc R . . 
H19B H 0.2438 0.8565 0.7267 0.095 Uiso 1 1 calc R . . 
H19C H 0.3277 0.8473 0.6458 0.095 Uiso 1 1 calc R . . 
C20 C 0.4451(4) 0.7007(4) 0.6619(3) 0.0802(17) Uani 1 1 d . . . 
H20A H 0.5488 0.7146 0.6776 0.120 Uiso 1 1 calc R . . 
H20B H 0.4309 0.7136 0.6076 0.120 Uiso 1 1 calc R . . 
H20C H 0.4290 0.6446 0.6695 0.120 Uiso 1 1 calc R . . 
C21 C 0.3770(5) 0.7310(2) 0.7950(2) 0.0567(11) Uani 1 1 d . . . 
H21A H 0.4834 0.7465 0.8030 0.085 Uiso 1 1 calc R . . 
H21B H 0.3652 0.6753 0.8068 0.085 Uiso 1 1 calc R . . 
H21C H 0.3110 0.7618 0.8289 0.085 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 0.0263(2) 0.0176(2) 0.0188(2) 0.00001(18) 0.00199(19) 0.00623(19) 
P1 0.0206(3) 0.0313(4) 0.0223(3) 0.0030(3) 0.0048(3) 0.0029(3) 
P2 0.0192(3) 0.0189(3) 0.0238(3) 0.0030(3) -0.0010(3) -0.0015(3) 
N1 0.0305(13) 0.0483(16) 0.0245(12) -0.0031(12) 0.0027(10) 0.0112(12) 
N2 0.0399(14) 0.0204(11) 0.0351(14) 0.0045(10) -0.0102(11) 0.0003(11) 
C1 0.0252(15) 0.0335(17) 0.050(2) 0.0137(14) 0.0016(13) -0.0062(12) 
C2 0.0304(16) 0.0316(15) 0.0506(18) -0.0008(14) 0.0078(15) 0.0040(13) 
C3 0.0284(14) 0.0410(17) 0.0353(17) -0.0011(14) 0.0086(13) -0.0082(13) 
C4 0.062(2) 0.0329(18) 0.0379(18) 0.0005(13) -0.0069(17) -0.0114(16) 
C5 0.0364(17) 0.0296(16) 0.065(2) 0.0065(16) 0.0108(16) 0.0114(13) 
C6 0.0301(15) 0.0255(15) 0.0246(14) -0.0011(11) -0.0003(11) -0.0018(11) 
C7 0.0265(15) 0.051(2) 0.0397(18) 0.0064(16) -0.0066(13) -0.0019(14) 
C8 0.0473(19) 0.0337(16) 0.0344(16) 0.0012(14) -0.0077(14) 0.0035(15) 
C9 0.0463(19) 0.0395(17) 0.0258(15) -0.0068(13) 0.0005(13) 0.0022(14) 
C10 0.0227(13) 0.0298(15) 0.0343(16) -0.0011(13) 0.0086(12) 0.0009(12) 
C11 0.0339(16) 0.0258(16) 0.054(2) -0.0015(13) 0.0061(15) -0.0049(12) 
C12 0.0265(15) 0.0298(16) 0.054(2) -0.0064(14) 0.0117(14) -0.0001(13) 
C13 0.0261(15) 0.054(2) 0.0434(19) -0.0042(16) -0.0021(14) 0.0042(15) 
C14 0.0272(15) 0.0263(14) 0.0245(13) 0.0047(11) -0.0031(11) -0.0013(11) 
C15 0.0274(16) 0.0453(19) 0.0454(19) 0.0033(15) -0.0139(13) -0.0029(14) 
C16 0.060(2) 0.0282(15) 0.0348(17) 0.0105(13) -0.0098(16) -0.0030(16) 
C17 0.0461(19) 0.0336(16) 0.0314(16) -0.0068(13) -0.0022(14) -0.0059(15) 
C18 0.0191(13) 0.0342(16) 0.0409(17) -0.0088(13) 0.0003(12) -0.0011(12) 
C19 0.049(2) 0.042(2) 0.098(3) 0.026(2) -0.025(2) -0.0239(18) 
C20 0.0249(19) 0.129(4) 0.087(3) -0.057(3) 0.0152(19) -0.012(2) 
C21 0.049(2) 0.061(2) 0.060(2) -0.003(2) -0.0252(19) -0.0159(19) 

_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 N2 1.810(2) . ? 
Ti1 N1 1.835(2) . ? 
Ti1 C4 2.124(3) . ? 
Ti1 C5 2.128(3) . ? 
P1 N1 1.589(3) . ? 
P1 C1 1.813(3) . ? 
P1 C10 1.866(3) . ? 
P1 C6 1.869(3) . ? 
P2 N2 1.569(2) . ? 
P2 C3 1.847(3) . ? 
P2 C18 1.859(3) . ? 
P2 C14 1.867(3) . ? 
C1 C2 1.553(5) . ? 
C2 C3 1.523(4) . ? 
C6 C9 1.531(4) . ? 
C6 C8 1.535(4) . ? 
C6 C7 1.546(4) . ? 
C10 C12 1.535(4) . ? 
C10 C13 1.536(5) . ? 
C10 C11 1.538(4) . ? 
C14 C17 1.527(4) . ? 
C14 C16 1.538(4) . ? 
C14 C15 1.540(4) . ? 
C18 C19 1.514(5) . ? 
C18 C20 1.515(5) . ? 
C18 C21 1.563(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 
N2 Ti1 N1 114.81(12) . . ? 
N2 Ti1 C4 106.40(12) . . ? 
N1 Ti1 C4 107.47(14) . . ? 
N2 Ti1 C5 111.85(13) . . ? 
N1 Ti1 C5 108.91(14) . . ? 
C4 Ti1 C5 107.00(15) . . ? 
N1 P1 C1 112.28(16) . . ? 
N1 P1 C10 110.00(14) . . ? 
C1 P1 C10 107.38(14) . . ? 
N1 P1 C6 109.84(13) . . ? 
C1 P1 C6 104.13(14) . . ? 
C10 P1 C6 113.12(14) . . ? 
N2 P2 C3 113.13(15) . . ? 
N2 P2 C18 110.82(14) . . ? 
C3 P2 C18 105.06(14) . . ? 
N2 P2 C14 110.54(13) . . ? 
C3 P2 C14 103.30(14) . . ? 
C18 P2 C14 113.71(14) . . ? 
P1 N1 Ti1 140.30(19) . . ? 
P2 N2 Ti1 159.82(19) . . ? 
C2 C1 P1 115.8(2) . . ? 
C3 C2 C1 110.5(3) . . ? 
C2 C3 P2 114.1(2) . . ? 
C9 C6 C8 110.3(3) . . ? 
C9 C6 C7 109.5(3) . . ? 
C8 C6 C7 106.4(3) . . ? 
C9 C6 P1 113.8(2) . . ? 
C8 C6 P1 109.3(2) . . ? 
C7 C6 P1 107.3(2) . . ? 
C12 C10 C13 109.9(3) . . ? 
C12 C10 C11 110.0(2) . . ? 
C13 C10 C11 106.0(3) . . ? 
C12 C10 P1 113.3(2) . . ? 
C13 C10 P1 107.4(2) . . ? 
C11 C10 P1 110.0(2) . . ? 
C17 C14 C16 110.6(3) . . ? 
C17 C14 C15 107.7(3) . . ? 
C16 C14 C15 109.0(3) . . ? 
C17 C14 P2 109.6(2) . . ? 
C16 C14 P2 113.4(2) . . ? 
C15 C14 P2 106.4(2) . . ? 
C19 C18 C20 116.6(4) . . ? 
C19 C18 C21 105.5(3) . . ? 
C20 C18 C21 105.8(3) . . ? 
C19 C18 P2 114.7(2) . . ? 
C20 C18 P2 108.9(2) . . ? 
C21 C18 P2 104.2(2) . . ? 

_diffrn_measured_fraction_theta_max    0.985 
_diffrn_reflns_theta_full              24.99 
_diffrn_measured_fraction_theta_full   0.985 
_refine_diff_density_max    0.872 
_refine_diff_density_min   -0.359 
_refine_diff_density_rms    0.054