#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:31:56 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178655 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/66/4076667.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4076667
loop_
_publ_author_name
'Spannenberg, Anke'
'Baumann, Wolfgang'
'Becke, Sigurd'
'Rosenthal, Uwe'
_publ_section_title
;
 Five-Membered Titanacyclocumulenes that Contain Linked
 Amido−Cyclopentadienyl Ligands
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1512
_journal_paper_doi               10.1021/om0108954
_journal_volume                  21
_journal_year                    2002
_chemical_formula_sum            'C52 H90 N2 O4 Si6 Ti2'
_chemical_formula_weight         1071.60
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.382(2)
_cell_length_b                   11.598(2)
_cell_length_c                   26.650(5)
_cell_measurement_reflns_used    4000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      4
_cell_volume                     3187.9(10)
_computing_cell_refinement       STOE-CELL
_computing_data_collection       STOE-EXPOSE
_computing_data_reduction        STOE-INTEGRATE
_computing_molecular_graphics    XP
_computing_publication_material  SHELXL-93
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       STOE-IPDS
_diffrn_measurement_method       'LASER SCANNED IMAGING PLATE'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_sigmaI/netI    0.1142
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4307
_diffrn_reflns_theta_max         18.43
_diffrn_reflns_theta_min         1.54
_diffrn_standards_interval_time  360
_diffrn_standards_number         50-200
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_type   'MEAN IMAGING PLATE INTENSITY METHOD'
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.116
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.924
_refine_ls_goodness_of_fit_obs   1.038
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         2329
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.923
_refine_ls_restrained_S_obs      1.036
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_obs          0.0504
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0505P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1214
_refine_ls_wR_factor_obs         0.1068
_reflns_number_observed          1534
_reflns_number_total             2329
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            om0108954.cif
_cod_data_source_block           245
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0505P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               4076667
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'
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
C1 C -0.0662(7) 0.0799(6) 0.3896(2) 0.050(2) Uani 1 d . .
C2 C -0.1429(7) 0.0003(7) 0.4096(3) 0.048(2) Uani 1 d . .
C3 C -0.1295(6) -0.0069(8) 0.4664(3) 0.043(2) Uani 1 d . .
C4 C 0.0719(8) 0.3753(6) 0.4441(3) 0.056(2) Uani 1 d . .
C5 C -0.0543(9) 0.3503(6) 0.4193(3) 0.060(2) Uani 1 d . .
C6 C -0.1013(8) 0.3720(7) 0.3648(4) 0.095(3) Uani 1 d . .
H6A H -0.0301(8) 0.3971(7) 0.3474(4) 0.143 Uiso 1 calc R .
H6B H -0.1670(8) 0.4307(7) 0.3624(4) 0.143 Uiso 1 calc R .
H6C H -0.1369(8) 0.3022(7) 0.3496(4) 0.143 Uiso 1 calc R .
C7 C -0.0598(11) 0.3167(6) 0.5040(4) 0.065(2) Uani 1 d . .
C8 C 0.0643(10) 0.3532(6) 0.4975(4) 0.058(2) Uani 1 d . .
C9 C 0.1724(8) 0.3664(6) 0.5397(3) 0.081(3) Uani 1 d . .
H9A H 0.2492(8) 0.3927(6) 0.5263(3) 0.121 Uiso 1 calc R .
H9B H 0.1893(8) 0.2934(6) 0.5562(3) 0.121 Uiso 1 calc R .
H9C H 0.1477(8) 0.4216(6) 0.5637(3) 0.121 Uiso 1 calc R .
C10 C 0.2238(8) 0.4143(7) 0.3507(3) 0.089(3) Uani 1 d . .
H10A H 0.3051(8) 0.3984(7) 0.3382(3) 0.133 Uiso 1 calc R .
H10B H 0.2114(8) 0.4962(7) 0.3523(3) 0.133 Uiso 1 calc R .
H10C H 0.1546(8) 0.3809(7) 0.3284(3) 0.133 Uiso 1 calc R .
C11 C 0.3694(7) 0.4189(7) 0.4516(3) 0.087(3) Uani 1 d . .
H11A H 0.4449(7) 0.4032(7) 0.4350(3) 0.131 Uiso 1 calc R .
H11B H 0.3814(7) 0.3877(7) 0.4852(3) 0.131 Uiso 1 calc R .
H11C H 0.3566(7) 0.5007(7) 0.4533(3) 0.131 Uiso 1 calc R .
C12 C -0.2341(9) 0.1028(9) 0.2858(3) 0.119(4) Uani 1 d . .
H12A H -0.2986(9) 0.0567(9) 0.2995(3) 0.178 Uiso 1 calc R .
H12B H -0.2373(9) 0.0886(9) 0.2502(3) 0.178 Uiso 1 calc R .
H12C H -0.2509(9) 0.1829(9) 0.2914(3) 0.178 Uiso 1 calc R .
C13 C -0.0280(10) -0.0877(7) 0.3012(3) 0.110(3) Uani 1 d . .
H13A H -0.0862(10) -0.1402(7) 0.3151(3) 0.165 Uiso 1 calc R .
H13B H 0.0595(10) -0.1046(7) 0.3151(3) 0.165 Uiso 1 calc R .
H13C H -0.0360(10) -0.0961(7) 0.2652(3) 0.165 Uiso 1 calc R .
C14 C 0.0484(10) 0.1564(8) 0.2892(3) 0.117(4) Uani 1 d . .
H14A H 0.1345(10) 0.1394(8) 0.3046(3) 0.176 Uiso 1 calc R .
H14B H 0.0290(10) 0.2361(8) 0.2947(3) 0.176 Uiso 1 calc R .
H14C H 0.0427(10) 0.1416(8) 0.2536(3) 0.176 Uiso 1 calc R .
C15 C -0.3150(8) -0.1447(8) 0.3630(3) 0.076(3) Uani 1 d . .
C16 C -0.2338(9) -0.0815(7) 0.3837(3) 0.058(2) Uani 1 d . .
C17A C -0.5166(19) -0.3111(19) 0.3779(7) 0.112(8) Uiso 0.50 d PD 1
H17A H -0.5808(19) -0.3636(19) 0.3625(7) 0.168 Uiso 0.50 calc PR 1
H17B H -0.5579(19) -0.2534(19) 0.3964(7) 0.168 Uiso 0.50 calc PR 1
H17C H -0.4548(19) -0.3527(19) 0.4006(7) 0.168 Uiso 0.50 calc PR 1
C18A C -0.5546(14) -0.1494(14) 0.2894(6) 0.088(6) Uiso 0.50 d PD 1
H18A H -0.6174(14) -0.1982(14) 0.2707(6) 0.132 Uiso 0.50 calc PR 1
H18B H -0.5122(14) -0.1028(14) 0.2665(6) 0.132 Uiso 0.50 calc PR 1
H18C H -0.5974(14) -0.1004(14) 0.3114(6) 0.132 Uiso 0.50 calc PR 1
C19A C -0.3503(21) -0.3330(21) 0.2836(8) 0.149(10) Uiso 0.50 d PD 1
H19A H -0.4132(21) -0.3828(21) 0.2655(8) 0.224 Uiso 0.50 calc PR 1
H19B H -0.2845(21) -0.3787(21) 0.3024(8) 0.224 Uiso 0.50 calc PR 1
H19C H -0.3114(21) -0.2851(21) 0.2601(8) 0.224 Uiso 0.50 calc PR 1
C17B C -0.5678(16) -0.2833(23) 0.3618(8) 0.136(10) Uiso 0.50 d PD 2
H17D H -0.6244(16) -0.3333(23) 0.3407(8) 0.205 Uiso 0.50 calc PR 2
H17E H -0.6147(16) -0.2160(23) 0.3701(8) 0.205 Uiso 0.50 calc PR 2
H17F H -0.5355(16) -0.3232(23) 0.3922(8) 0.205 Uiso 0.50 calc PR 2
C18B C -0.4889(21) -0.1713(19) 0.2678(6) 0.135(8) Uiso 0.50 d PD 2
H18D H -0.5509(21) -0.2205(19) 0.2488(6) 0.203 Uiso 0.50 calc PR 2
H18E H -0.4168(21) -0.1582(19) 0.2489(6) 0.203 Uiso 0.50 calc PR 2
H18F H -0.5290(21) -0.0989(19) 0.2741(6) 0.203 Uiso 0.50 calc PR 2
C19B C -0.3453(19) -0.3705(14) 0.3122(9) 0.116(8) Uiso 0.50 d PD 2
H19D H -0.4049(19) -0.4226(14) 0.2937(9) 0.174 Uiso 0.50 calc PR 2
H19E H -0.3076(19) -0.4071(14) 0.3427(9) 0.174 Uiso 0.50 calc PR 2
H19F H -0.2781(19) -0.3501(14) 0.2919(9) 0.174 Uiso 0.50 calc PR 2
C20 C 0.3178(9) 0.1185(7) 0.4148(3) 0.068(2) Uani 1 d . .
C21 C 0.4166(8) 0.1195(7) 0.4621(3) 0.093(3) Uani 1 d . .
H21A H 0.4511(8) 0.1959(7) 0.4675(3) 0.139 Uiso 1 calc R .
H21B H 0.4858(8) 0.0669(7) 0.4576(3) 0.139 Uiso 1 calc R .
H21C H 0.3749(8) 0.0963(7) 0.4908(3) 0.139 Uiso 1 calc R .
C22 C 0.2614(8) -0.0020(7) 0.4054(3) 0.096(3) Uani 1 d . .
H22A H 0.1999(8) -0.0012(7) 0.3756(3) 0.144 Uiso 1 calc R .
H22B H 0.2188(8) -0.0256(7) 0.4338(3) 0.144 Uiso 1 calc R .
H22C H 0.3299(8) -0.0552(7) 0.4008(3) 0.144 Uiso 1 calc R .
C23 C 0.3912(8) 0.1535(8) 0.3690(3) 0.102(3) Uani 1 d . .
H23A H 0.4271(8) 0.2293(8) 0.3745(3) 0.152 Uiso 1 calc R .
H23B H 0.3317(8) 0.1532(8) 0.3387(3) 0.152 Uiso 1 calc R .
H23C H 0.4597(8) 0.0994(8) 0.3657(3) 0.152 Uiso 1 calc R .
C24 C -0.1343(8) 0.3126(7) 0.4559(5) 0.071(2) Uani 1 d . .
C25 C -0.2751(8) 0.2813(8) 0.4457(4) 0.111(3) Uani 1 d . .
H25A H -0.3018(8) 0.2852(8) 0.4100(4) 0.166 Uiso 1 calc R .
H25B H -0.3257(8) 0.3342(8) 0.4630(4) 0.166 Uiso 1 calc R .
H25C H -0.2878(8) 0.2044(8) 0.4575(4) 0.166 Uiso 1 calc R .
C26 C -0.1092(9) 0.2887(7) 0.5536(3) 0.104(3) Uani 1 d . .
H26A H -0.1984(9) 0.2655(7) 0.5476(3) 0.156 Uiso 1 calc R .
H26B H -0.1021(9) 0.3557(7) 0.5749(3) 0.156 Uiso 1 calc R .
H26C H -0.0587(9) 0.2272(7) 0.5699(3) 0.156 Uiso 1 calc R .
N N 0.2106(5) 0.2027(5) 0.4206(2) 0.049(2) Uani 1 d . .
O1 O -0.0852(4) 0.0815(4) 0.4892(2) 0.0455(13) Uani 1 d . .
O2 O 0.1592(4) 0.0996(4) 0.5113(2) 0.0501(13) Uani 1 d . .
Si1 Si 0.2243(2) 0.3507(2) 0.41535(8) 0.0592(7) Uani 1 d . .
Si2 Si -0.0694(3) 0.0642(2) 0.31772(8) 0.0785(8) Uani 1 d . .
Si3 Si -0.4317(2) -0.2403(2) 0.32795(9) 0.0856(9) Uani 1 d D .
Ti Ti 0.04927(11) 0.17837(11) 0.45177(4) 0.0459(5) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
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
C2 C1 Si2 112.3(5) . .
C2 C1 Ti 110.0(5) . .
Si2 C1 Ti 137.1(4) . .
C1 C2 C16 129.0(7) . .
C1 C2 C3 116.0(7) . .
C16 C2 C3 115.0(7) . .
O1 C3 O2 123.7(7) . 3_556
O1 C3 C2 115.5(7) . .
O2 C3 C2 120.8(7) 3_556 .
C5 C4 C8 105.5(7) . .
C5 C4 Si1 123.9(7) . .
C8 C4 Si1 121.3(7) . .
C5 C4 Ti 75.1(4) . .
C8 C4 Ti 73.8(4) . .
Si1 C4 Ti 89.1(3) . .
C24 C5 C4 108.7(7) . .
C24 C5 C6 124.5(9) . .
C4 C5 C6 126.5(9) . .
C24 C5 Ti 76.5(4) . .
C4 C5 Ti 69.5(4) . .
C6 C5 Ti 125.2(5) . .
C8 C7 C24 108.4(7) . .
C8 C7 C26 126.2(10) . .
C24 C7 C26 125.4(10) . .
C8 C7 Ti 68.7(4) . .
C24 C7 Ti 73.1(5) . .
C26 C7 Ti 125.1(5) . .
C7 C8 C4 109.3(7) . .
C7 C8 C9 124.2(9) . .
C4 C8 C9 126.5(9) . .
C7 C8 Ti 78.1(5) . .
C4 C8 Ti 69.8(4) . .
C9 C8 Ti 118.3(5) . .
C16 C15 Si3 176.1(8) . .
C15 C16 C2 175.9(8) . .
N C20 C22 109.7(6) . .
N C20 C21 110.2(6) . .
C22 C20 C21 110.6(7) . .
N C20 C23 110.2(6) . .
C22 C20 C23 108.7(7) . .
C21 C20 C23 107.5(7) . .
C7 C24 C5 108.0(7) . .
C7 C24 C25 126.2(11) . .
C5 C24 C25 125.7(10) . .
C7 C24 Ti 73.6(4) . .
C5 C24 Ti 69.5(4) . .
C25 C24 Ti 125.4(6) . .
C20 N Si1 124.6(4) . .
C20 N Ti 128.7(4) . .
Si1 N Ti 104.9(3) . .
C3 O1 Ti 115.4(4) . .
C3 O2 Ti 126.0(4) 3_556 .
N Si1 C4 92.1(3) . .
N Si1 C11 116.5(3) . .
C4 Si1 C11 113.4(4) . .
N Si1 C10 118.3(3) . .
C4 Si1 C10 113.9(4) . .
C11 Si1 C10 103.1(4) . .
N Si1 Ti 40.4(2) . .
C4 Si1 Ti 51.7(2) . .
C11 Si1 Ti 127.5(3) . .
C10 Si1 Ti 129.4(3) . .
C14 Si2 C12 106.7(5) . .
C14 Si2 C13 105.4(4) . .
C12 Si2 C13 109.9(4) . .
C14 Si2 C1 114.6(4) . .
C12 Si2 C1 109.9(4) . .
C13 Si2 C1 110.1(3) . .
C15 Si3 C17B 114.8(8) . .
C15 Si3 C18B 108.3(8) . .
C17B Si3 C18B 111.1(10) . .
C15 Si3 C19B 107.8(7) . .
C17B Si3 C19B 108.3(11) . .
C18B Si3 C19B 106.1(10) . .
C15 Si3 C17A 104.1(7) . .
C15 Si3 C18A 108.1(6) . .
C17A Si3 C18A 106.9(9) . .
C15 Si3 C19A 110.6(8) . .
C17A Si3 C19A 118.8(11) . .
C18A Si3 C19A 107.9(10) . .
N Ti O2 88.0(2) . .
N Ti O1 155.1(2) . .
O2 Ti O1 74.9(2) . .
N Ti C1 99.8(2) . .
O2 Ti C1 123.1(2) . .
O1 Ti C1 75.7(2) . .
N Ti C4 73.8(2) . .
O2 Ti C4 117.0(3) . .
O1 Ti C4 130.0(2) . .
C1 Ti C4 119.3(3) . .
N Ti C8 94.9(3) . .
O2 Ti C8 89.2(3) . .
O1 Ti C8 102.7(3) . .
C1 Ti C8 144.7(3) . .
C4 Ti C8 36.3(2) . .
N Ti C5 95.6(3) . .
O2 Ti C5 147.1(2) . .
O1 Ti C5 108.7(3) . .
C1 Ti C5 88.7(3) . .
C4 Ti C5 35.4(2) . .
C8 Ti C5 57.9(3) . .
N Ti C24 128.6(3) . .
O2 Ti C24 127.4(3) . .
O1 Ti C24 76.2(3) . .
C1 Ti C24 90.2(3) . .
C4 Ti C24 57.8(3) . .
C8 Ti C24 56.1(3) . .
C5 Ti C24 34.0(2) . .
N Ti C7 127.4(3) . .
O2 Ti C7 95.9(3) . .
O1 Ti C7 73.3(3) . .
C1 Ti C7 120.3(3) . .
C4 Ti C7 57.8(3) . .
C8 Ti C7 33.1(2) . .
C5 Ti C7 56.4(3) . .
C24 Ti C7 33.3(2) . .
N Ti Si1 34.7(2) . .
O2 Ti Si1 104.30(15) . .
O1 Ti Si1 167.8(2) . .
C1 Ti Si1 113.6(2) . .
C4 Ti Si1 39.2(2) . .
C8 Ti Si1 65.1(3) . .
C5 Ti Si1 65.2(3) . .
C24 Ti Si1 95.5(2) . .
C7 Ti Si1 94.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.367(9) .
C1 Si2 1.921(7) .
C1 Ti 2.243(7) .
C2 C16 1.456(11) .
C2 C3 1.506(9) .
C3 O1 1.252(8) .
C3 O2 1.283(8) 3_556
C4 C5 1.428(10) .
C4 C8 1.457(10) .
C4 Si1 1.857(8) .
C4 Ti 2.308(7) .
C5 C24 1.421(10) .
C5 C6 1.500(10) .
C5 Ti 2.381(7) .
C7 C8 1.385(10) .
C7 C24 1.420(10) .
C7 C26 1.508(11) .
C7 Ti 2.480(8) .
C8 C9 1.504(10) .
C8 Ti 2.362(8) .
C10 Si1 1.874(7) .
C11 Si1 1.870(7) .
C12 Si2 1.875(9) .
C13 Si2 1.878(9) .
C14 Si2 1.852(8) .
C15 C16 1.202(10) .
C15 Si3 1.820(10) .
C17A Si3 1.870(11) .
C18A Si3 1.870(11) .
C19A Si3 1.869(11) .
C17B Si3 1.829(12) .
C18B Si3 1.829(12) .
C19B Si3 1.830(12) .
C20 N 1.502(9) .
C20 C22 1.526(11) .
C20 C21 1.530(10) .
C20 C23 1.564(10) .
C24 C25 1.501(11) .
C24 Ti 2.473(8) .
N Si1 1.730(6) .
N Ti 1.972(5) .
O1 Ti 2.127(5) .
O2 C3 1.283(8) 3_556
O2 Ti 2.059(5) .
Si1 Ti 2.940(2) .
