#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:27:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179111 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/73/4307363.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_4307363
loop_
_publ_author_name
'Timothy J. Boyle'
'Robin M. Sewell'
'Leigh Anna M. Ottley'
'Harry D. Pratt'
'Christopher J. Quintana'
'Scott D. Bunge'
_publ_contact_author_address     '1001 University Blvd, Albuquerque, NM 87106'
_publ_contact_author_email       tjboyle@sandia.gov
_publ_contact_author_fax         '(505) 272-7336'
_publ_contact_author_name        'Timothy J. Boyle et.al.'
_publ_section_title
;
Controlled Synthesis of a Structurally Characterized Family of Sterically
Constrained Heterocyclic Alkoxy-Modified Titanium Alkoxides
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1825
_journal_page_last               1835
_journal_paper_doi               10.1021/ic0618798
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C36 H66 N2 O10 Si2 Ti'
_chemical_formula_sum            'C36 H66 N2 O10 Si2 Ti'
_chemical_formula_weight         790.96
_chemical_name_common            '(24) Ti(OPy)2(TOBS)2'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.046(9)
_cell_angle_beta                 97.543(9)
_cell_angle_gamma                103.088(10)
_cell_formula_units_Z            2
_cell_length_a                   9.198(6)
_cell_length_b                   14.460(9)
_cell_length_c                   18.529(12)
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      1.54
_cell_volume                     2228(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15477
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.296
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             852.0
_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.099
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.353
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0001P)²+26.0146P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2633
_refine_ls_wR_factor_ref         0.2655
_reflns_number_gt                7035
_reflns_number_total             7886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0618798si20061106_104430_19.cif
_cod_data_source_block           c:\frames\6ma281\worko\6ma281s
_cod_database_code               4307363
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.53591(13) 0.27970(9) 0.30310(7) 0.0227(3) Uani 1 1 d . . .
Si1 Si 0.5597(2) 0.39822(14) 0.17213(11) 0.0259(4) Uani 1 1 d . . .
Si2 Si 0.2835(2) 0.06502(14) 0.28546(10) 0.0236(4) Uani 1 1 d . . .
O1 O 0.4442(5) 0.3740(4) 0.3635(3) 0.0299(11) Uani 1 1 d . . .
O2 O 0.6867(5) 0.2108(3) 0.2846(3) 0.0305(11) Uani 1 1 d . . .
O3 O 0.5231(5) 0.3270(4) 0.2224(3) 0.0297(11) Uani 1 1 d . . .
O5 O 0.6552(6) 0.3558(4) 0.1072(3) 0.0330(11) Uani 1 1 d . . .
O6 O 0.4028(6) 0.4060(4) 0.1256(3) 0.0352(12) Uani 1 1 d . . .
O7 O 0.3768(5) 0.1625(4) 0.2699(3) 0.0294(11) Uani 1 1 d . . .
O8 O 0.1641(5) -0.0181(3) 0.2074(3) 0.0291(10) Uani 1 1 d . . .
O10 O 0.1999(5) 0.1106(3) 0.3549(3) 0.0287(10) Uani 1 1 d . . .
O9 O 0.3904(6) 0.0045(4) 0.3174(3) 0.0329(11) Uani 1 1 d . . .
N1 N 0.5718(6) 0.2675(4) 0.4234(3) 0.0255(12) Uani 1 1 d . . .
N2 N 0.7645(6) 0.4003(4) 0.3593(3) 0.0267(12) Uani 1 1 d . . .
C1 C 0.3983(8) 0.3670(6) 0.4310(4) 0.0323(16) Uani 1 1 d . . .
H1A H 0.2916 0.3256 0.4176 0.039 Uiso 1 1 calc R . .
H1B H 0.4046 0.4348 0.4663 0.039 Uiso 1 1 calc R . .
C2 C 0.4971(8) 0.3204(5) 0.4710(4) 0.0272(14) Uani 1 1 d . . .
C3 C 0.5141(9) 0.3282(6) 0.5486(4) 0.0346(16) Uani 1 1 d . . .
H3 H 0.4659 0.3687 0.5818 0.041 Uiso 1 1 calc R . .
C4 C 0.6018(9) 0.2764(6) 0.5763(4) 0.0390(18) Uani 1 1 d . . .
H4 H 0.6121 0.2793 0.6281 0.047 Uiso 1 1 calc R . .
C5 C 0.6756(9) 0.2192(6) 0.5264(4) 0.0371(17) Uani 1 1 d . . .
H5 H 0.7360 0.1828 0.5439 0.045 Uiso 1 1 calc R . .
C6 C 0.6583(8) 0.2172(5) 0.4512(4) 0.0326(16) Uani 1 1 d . . .
H6 H 0.7089 0.1792 0.4177 0.039 Uiso 1 1 calc R . .
C7 C 0.8377(8) 0.2575(5) 0.2884(5) 0.0338(16) Uani 1 1 d . . .
H7A H 0.8524 0.2527 0.2361 0.041 Uiso 1 1 calc R . .
H7B H 0.9037 0.2227 0.3089 0.041 Uiso 1 1 calc R . .
C8 C 0.8821(8) 0.3665(5) 0.3397(4) 0.0289(15) Uani 1 1 d . . .
C9 C 1.0331(9) 0.4289(7) 0.3661(5) 0.047(2) Uani 1 1 d . . .
H9 H 1.1147 0.4038 0.3515 0.056 Uiso 1 1 calc R . .
C10 C 1.0594(10) 0.5282(7) 0.4139(5) 0.053(2) Uani 1 1 d . . .
H10 H 1.1595 0.5716 0.4334 0.063 Uiso 1 1 calc R . .
C11 C 0.9348(11) 0.5631(6) 0.4329(5) 0.050(2) Uani 1 1 d . . .
H11 H 0.9500 0.6306 0.4650 0.060 Uiso 1 1 calc R . .
C12 C 0.7911(9) 0.4982(6) 0.4044(4) 0.0370(17) Uani 1 1 d . . .
H12 H 0.7076 0.5225 0.4165 0.044 Uiso 1 1 calc R . .
C13 C 0.7564(9) 0.5943(6) 0.2184(5) 0.044(2) Uani 1 1 d . . .
C14 C 0.7618(13) 0.6851(7) 0.2881(7) 0.071(3) Uani 1 1 d . . .
H14A H 0.6592 0.6914 0.2890 0.106 Uiso 1 1 calc R . .
H14B H 0.8259 0.7461 0.2845 0.106 Uiso 1 1 calc R . .
H14C H 0.8038 0.6760 0.3354 0.106 Uiso 1 1 calc R . .
C15 C 0.9150(11) 0.5823(8) 0.2173(8) 0.074(3) Uani 1 1 d . . .
H15A H 0.9524 0.5677 0.2629 0.111 Uiso 1 1 calc R . .
H15B H 0.9829 0.6446 0.2177 0.111 Uiso 1 1 calc R . .
H15C H 0.9117 0.5269 0.1708 0.111 Uiso 1 1 calc R . .
C16 C 0.6816(13) 0.6036(9) 0.1438(7) 0.077(3) Uani 1 1 d . . .
H16A H 0.6689 0.5417 0.1005 0.116 Uiso 1 1 calc R . .
H16B H 0.7458 0.6605 0.1350 0.116 Uiso 1 1 calc R . .
H16C H 0.5824 0.6144 0.1483 0.116 Uiso 1 1 calc R . .
C17 C 0.6157(9) 0.2665(7) 0.0401(5) 0.045(2) Uani 1 1 d . . .
C18 C 0.7389(18) 0.2701(13) -0.0008(10) 0.161(10) Uani 1 1 d . . .
H18A H 0.8278 0.2644 0.0302 0.242 Uiso 1 1 calc R . .
H18B H 0.7644 0.3339 -0.0097 0.242 Uiso 1 1 calc R . .
H18C H 0.7073 0.2144 -0.0503 0.242 Uiso 1 1 calc R . .
C21 C 0.2665(9) 0.4237(6) 0.1501(5) 0.0389(18) Uani 1 1 d . . .
C22 C 0.1884(11) 0.4574(9) 0.0892(6) 0.065(3) Uani 1 1 d . . .
H22A H 0.2519 0.5221 0.0913 0.097 Uiso 1 1 calc R . .
H22B H 0.0900 0.4645 0.0995 0.097 Uiso 1 1 calc R . .
H22C H 0.1735 0.4072 0.0380 0.097 Uiso 1 1 calc R . .
C23 C 0.1668(10) 0.3246(7) 0.1502(6) 0.057(2) Uani 1 1 d . . .
H23A H 0.1431 0.2737 0.0986 0.086 Uiso 1 1 calc R . .
H23B H 0.0727 0.3347 0.1650 0.086 Uiso 1 1 calc R . .
H23C H 0.2209 0.3021 0.1870 0.086 Uiso 1 1 calc R . .
C24 C 0.3058(10) 0.5037(7) 0.2305(5) 0.052(2) Uani 1 1 d . . .
H24A H 0.3571 0.4803 0.2676 0.078 Uiso 1 1 calc R . .
H24B H 0.2127 0.5163 0.2452 0.078 Uiso 1 1 calc R . .
H24C H 0.3727 0.5660 0.2303 0.078 Uiso 1 1 calc R . .
C25 C 0.0707(8) -0.0081(6) 0.1434(4) 0.0327(16) Uani 1 1 d . . .
C27 C 0.1739(10) 0.0271(8) 0.0923(5) 0.049(2) Uani 1 1 d . . .
H27A H 0.2448 0.0931 0.1225 0.074 Uiso 1 1 calc R . .
H27B H 0.1112 0.0317 0.0479 0.074 Uiso 1 1 calc R . .
H27C H 0.2307 -0.0213 0.0744 0.074 Uiso 1 1 calc R . .
C26 C -0.0146(10) 0.0693(7) 0.1731(5) 0.046(2) Uani 1 1 d . . .
H26A H -0.0746 0.0496 0.2080 0.070 Uiso 1 1 calc R . .
H26B H -0.0818 0.0725 0.1295 0.070 Uiso 1 1 calc R . .
H26C H 0.0582 0.1354 0.2008 0.070 Uiso 1 1 calc R . .
C28 C -0.0408(10) -0.1140(7) 0.0994(5) 0.053(2) Uani 1 1 d . . .
H28A H 0.0164 -0.1630 0.0848 0.079 Uiso 1 1 calc R . .
H28B H -0.1028 -0.1136 0.0529 0.079 Uiso 1 1 calc R . .
H28C H -0.1067 -0.1323 0.1326 0.079 Uiso 1 1 calc R . .
C33 C 0.1218(8) 0.0630(6) 0.4029(4) 0.0326(16) Uani 1 1 d . . .
C34 C 0.0194(10) -0.0430(6) 0.3544(5) 0.049(2) Uani 1 1 d . . .
H34A H -0.0593 -0.0387 0.3163 0.074 Uiso 1 1 calc R . .
H34B H -0.0280 -0.0743 0.3881 0.074 Uiso 1 1 calc R . .
H34C H 0.0802 -0.0836 0.3280 0.074 Uiso 1 1 calc R . .
C36 C 0.0272(13) 0.1314(8) 0.4373(7) 0.068(3) Uani 1 1 d . . .
H36A H 0.0917 0.2008 0.4611 0.102 Uiso 1 1 calc R . .
H36B H -0.0163 0.1099 0.4765 0.102 Uiso 1 1 calc R . .
H36C H -0.0544 0.1272 0.3966 0.102 Uiso 1 1 calc R . .
C35 C 0.2391(10) 0.0585(7) 0.4663(5) 0.052(2) Uani 1 1 d . . .
H35A H 0.3011 0.0165 0.4430 0.078 Uiso 1 1 calc R . .
H35B H 0.1872 0.0298 0.5000 0.078 Uiso 1 1 calc R . .
H35C H 0.3040 0.1265 0.4965 0.078 Uiso 1 1 calc R . .
C29 C 0.4569(8) -0.0718(6) 0.2776(5) 0.0356(17) Uani 1 1 d . . .
C31 C 0.3375(10) -0.1737(6) 0.2446(5) 0.048(2) Uani 1 1 d . . .
H31A H 0.2899 -0.1868 0.2856 0.072 Uiso 1 1 calc R . .
H31B H 0.3856 -0.2263 0.2235 0.072 Uiso 1 1 calc R . .
H31C H 0.2603 -0.1733 0.2037 0.072 Uiso 1 1 calc R . .
C32 C 0.5801(10) -0.0726(7) 0.3415(6) 0.057(2) Uani 1 1 d . . .
H32A H 0.6606 -0.0090 0.3599 0.085 Uiso 1 1 calc R . .
H32B H 0.6227 -0.1283 0.3207 0.085 Uiso 1 1 calc R . .
H32C H 0.5350 -0.0810 0.3844 0.085 Uiso 1 1 calc R . .
C30 C 0.5256(10) -0.0449(6) 0.2144(5) 0.049(2) Uani 1 1 d . . .
H30A H 0.4447 -0.0478 0.1737 0.074 Uiso 1 1 calc R . .
H30B H 0.5810 -0.0927 0.1926 0.074 Uiso 1 1 calc R . .
H30C H 0.5952 0.0231 0.2362 0.074 Uiso 1 1 calc R . .
O4 O 0.6667(6) 0.5082(4) 0.2322(3) 0.0330(11) Uani 1 1 d . . .
C19 C 0.489(3) 0.266(3) -0.0109(13) 0.40(3) Uani 1 1 d . . .
H19A H 0.4698 0.2096 -0.0596 0.599 Uiso 1 1 calc R . .
H19B H 0.5085 0.3289 -0.0206 0.599 Uiso 1 1 calc R . .
H19C H 0.4000 0.2575 0.0120 0.599 Uiso 1 1 calc R . .
C20 C 0.586(5) 0.1820(10) 0.0615(14) 0.37(3) Uani 1 1 d . . .
H20A H 0.5374 0.1947 0.1055 0.555 Uiso 1 1 calc R . .
H20B H 0.6816 0.1674 0.0759 0.555 Uiso 1 1 calc R . .
H20C H 0.5192 0.1244 0.0182 0.555 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
O3 Ti1 O7 104.4(2) . . ?
O3 Ti1 O2 101.6(2) . . ?
O7 Ti1 O2 94.1(2) . . ?
O3 Ti1 O1 93.8(2) . . ?
O7 Ti1 O1 100.5(2) . . ?
O2 Ti1 O1 155.4(2) . . ?
O3 Ti1 N1 164.1(2) . . ?
O7 Ti1 N1 88.6(2) . . ?
O2 Ti1 N1 86.3(2) . . ?
O1 Ti1 N1 74.5(2) . . ?
O3 Ti1 N2 88.3(2) . . ?
O7 Ti1 N2 164.6(2) . . ?
O2 Ti1 N2 74.4(2) . . ?
O1 Ti1 N2 87.2(2) . . ?
N1 Ti1 N2 80.5(2) . . ?
O3 Si1 O4 106.9(3) . . ?
O3 Si1 O6 110.9(3) . . ?
O4 Si1 O6 112.1(3) . . ?
O3 Si1 O5 112.4(3) . . ?
O4 Si1 O5 107.5(3) . . ?
O6 Si1 O5 107.0(3) . . ?
O7 Si2 O9 114.2(3) . . ?
O7 Si2 O10 104.7(3) . . ?
O9 Si2 O10 106.5(3) . . ?
O7 Si2 O8 112.3(3) . . ?
O9 Si2 O8 106.1(3) . . ?
O10 Si2 O8 113.1(3) . . ?
C1 O1 Ti1 122.6(4) . . ?
C7 O2 Ti1 124.4(4) . . ?
Si1 O3 Ti1 160.6(3) . . ?
C17 O5 Si1 131.8(5) . . ?
C21 O6 Si1 131.8(5) . . ?
Si2 O7 Ti1 149.3(3) . . ?
C25 O8 Si2 132.4(4) . . ?
C33 O10 Si2 130.6(4) . . ?
C29 O9 Si2 131.6(5) . . ?
C6 N1 C2 118.6(6) . . ?
C6 N1 Ti1 128.3(5) . . ?
C2 N1 Ti1 113.1(4) . . ?
C8 N2 C12 119.0(6) . . ?
C8 N2 Ti1 112.4(4) . . ?
C12 N2 Ti1 128.5(5) . . ?
O1 C1 C2 110.9(5) . . ?
N1 C2 C3 121.4(7) . . ?
N1 C2 C1 112.7(6) . . ?
C3 C2 C1 125.9(6) . . ?
C4 C3 C2 119.4(7) . . ?
C3 C4 C5 119.1(7) . . ?
C6 C5 C4 118.7(7) . . ?
N1 C6 C5 122.7(7) . . ?
O2 C7 C8 110.7(6) . . ?
N2 C8 C9 122.0(7) . . ?
N2 C8 C7 114.0(6) . . ?
C9 C8 C7 124.0(7) . . ?
C10 C9 C8 118.4(8) . . ?
C9 C10 C11 118.9(8) . . ?
C12 C11 C10 119.3(8) . . ?
N2 C12 C11 122.3(8) . . ?
O4 C13 C15 107.7(7) . . ?
O4 C13 C14 104.7(7) . . ?
C15 C13 C14 110.0(8) . . ?
O4 C13 C16 111.1(7) . . ?
C15 C13 C16 112.6(9) . . ?
C14 C13 C16 110.4(9) . . ?
C20 C17 C19 111(2) . . ?
C20 C17 O5 109.8(10) . . ?
C19 C17 O5 109.3(11) . . ?
C20 C17 C18 111.6(18) . . ?
C19 C17 C18 105.9(18) . . ?
O5 C17 C18 108.9(8) . . ?
O6 C21 C24 110.7(6) . . ?
O6 C21 C23 108.4(7) . . ?
C24 C21 C23 110.1(7) . . ?
O6 C21 C22 105.1(6) . . ?
C24 C21 C22 111.8(8) . . ?
C23 C21 C22 110.6(8) . . ?
O8 C25 C26 110.2(6) . . ?
O8 C25 C28 105.4(6) . . ?
C26 C25 C28 111.1(7) . . ?
O8 C25 C27 109.0(6) . . ?
C26 C25 C27 109.3(7) . . ?
C28 C25 C27 111.9(7) . . ?
O10 C33 C36 104.9(6) . . ?
O10 C33 C35 109.3(6) . . ?
C36 C33 C35 110.7(8) . . ?
O10 C33 C34 111.1(6) . . ?
C36 C33 C34 110.5(7) . . ?
C35 C33 C34 110.3(7) . . ?
O9 C29 C31 109.7(6) . . ?
O9 C29 C30 110.8(6) . . ?
C31 C29 C30 111.1(7) . . ?
O9 C29 C32 104.0(6) . . ?
C31 C29 C32 109.6(7) . . ?
C30 C29 C32 111.4(7) . . ?
C13 O4 Si1 131.1(5) . . ?
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 O3 1.827(5) . ?
Ti1 O7 1.841(5) . ?
Ti1 O2 1.890(5) . ?
Ti1 O1 1.910(5) . ?
Ti1 N1 2.277(6) . ?
Ti1 N2 2.277(6) . ?
Si1 O3 1.601(5) . ?
Si1 O4 1.626(5) . ?
Si1 O6 1.627(5) . ?
Si1 O5 1.630(5) . ?
Si2 O7 1.604(5) . ?
Si2 O9 1.625(5) . ?
Si2 O10 1.627(5) . ?
Si2 O8 1.628(5) . ?
O1 C1 1.396(8) . ?
O2 C7 1.382(8) . ?
O5 C17 1.422(9) . ?
O6 C21 1.437(9) . ?
O8 C25 1.437(8) . ?
O10 C33 1.450(8) . ?
O9 C29 1.434(9) . ?
N1 C6 1.347(9) . ?
N1 C2 1.347(8) . ?
N2 C8 1.331(9) . ?
N2 C12 1.348(9) . ?
C1 C2 1.496(10) . ?
C2 C3 1.392(10) . ?
C3 C4 1.370(11) . ?
C4 C5 1.393(11) . ?
C5 C6 1.372(10) . ?
C7 C8 1.494(10) . ?
C8 C9 1.402(10) . ?
C9 C10 1.379(13) . ?
C10 C11 1.396(13) . ?
C11 C12 1.362(11) . ?
C13 O4 1.443(9) . ?
C13 C15 1.509(12) . ?
C13 C14 1.517(13) . ?
C13 C16 1.520(13) . ?
C17 C20 1.38(2) . ?
C17 C19 1.40(2) . ?
C17 C18 1.443(14) . ?
C21 C24 1.513(12) . ?
C21 C23 1.516(12) . ?
C21 C22 1.522(11) . ?
C25 C26 1.517(11) . ?
C25 C28 1.535(11) . ?
C25 C27 1.540(11) . ?
C33 C36 1.511(12) . ?
C33 C35 1.514(11) . ?
C33 C34 1.522(11) . ?
C29 C31 1.511(10) . ?
C29 C30 1.513(11) . ?
C29 C32 1.533(11) . ?
