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#$Date: 2022-05-07 03:11:31 +0300 (Sat, 07 May 2022) $
#$Revision: 275164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/24/7052421.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_7052421
loop_
_publ_author_name
'Fric, Helmut'
'Schubert, Ulrich'
_publ_section_title
;
 Amine adducts of titanium tetraalkoxides
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              232
_journal_paper_doi               10.1039/b411688g
_journal_volume                  29
_journal_year                    2005
_chemical_formula_sum            'C46 H110 N2 O14 Si2 Ti2'
_chemical_formula_weight         1067.34
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                100.633(14)
_cell_angle_beta                 95.931(16)
_cell_angle_gamma                111.947(12)
_cell_formula_units_Z            1
_cell_length_a                   9.394(6)
_cell_length_b                   12.441(9)
_cell_length_c                   14.435(9)
_cell_measurement_reflns_used    1696
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      49.130
_cell_measurement_theta_min      5.174
_cell_volume                     1510.2(17)
_computing_cell_refinement       'Bruker-AXS SAINT Software'
_computing_data_collection       'Bruker-AXS SMART Software'
_computing_data_reduction        'Bruker-AXS SAINT Software'
_computing_molecular_graphics    'Bruker-AXS SHELXTL Software'
_computing_publication_material  'Bruker-AXS SHELXTL Software'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'Bruker-AXS APEX CCD Detector'
_diffrn_measurement_method       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  0.1631
_diffrn_reflns_av_sigmaI/netI    0.3015
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7279
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.38
_diffrn_standards_interval_time  20
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7767
_exptl_absorpt_correction_T_min  0.7194
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.86
_exptl_crystal_size_min          0.74
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.746
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.829
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.829
_refine_ls_R_factor_all          0.2755
_refine_ls_R_factor_gt           0.1158
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1233P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2523
_refine_ls_wR_factor_ref         0.2910
_reflns_number_gt                1770
_reflns_number_total             5188
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411688g.txt
_cod_data_source_block           hf_sil2
_cod_original_cell_volume        1510.1(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052421
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 0.50405(14) 0.87145(10) 0.50871(10) 0.0582(5) Uani 1 1 d . . .
O2 O 0.6586(6) 0.8224(4) 0.5014(4) 0.0745(16) Uani 1 1 d . . .
O3 O 0.6198(5) 1.0238(3) 0.4701(3) 0.0531(13) Uani 1 1 d . . .
O1 O 0.3902(6) 0.7673(4) 0.5697(4) 0.0796(18) Uani 1 1 d . . .
O4 O 0.3899(6) 0.7929(4) 0.3881(4) 0.0807(18) Uani 1 1 d . . .
N1 N 0.6303(7) 0.9905(5) 0.6591(5) 0.0686(19) Uani 1 1 d . . .
H1A H 0.6386 1.0664 0.6584 0.082 Uiso 1 1 calc R . .
H1B H 0.5647 0.9646 0.7009 0.082 Uiso 1 1 calc R . .
Si1 Si 1.1100(3) 1.21264(19) 0.95560(19) 0.0758(9) Uani 1 1 d . . .
O7 O 1.2867(7) 1.2287(5) 0.9896(5) 0.091(2) Uani 1 1 d . . .
O5 O 1.0069(8) 1.1774(5) 1.0356(5) 0.0864(19) Uani 1 1 d . . .
O6 O 1.1225(7) 1.3406(4) 0.9444(5) 0.101(2) Uani 1 1 d . . .
C1 C 0.7860(9) 1.0017(7) 0.7022(6) 0.071(2) Uani 1 1 d . . .
H1C H 0.8592 1.0288 0.6584 0.085 Uiso 1 1 calc R . .
H1D H 0.7793 0.9219 0.7078 0.085 Uiso 1 1 calc R . .
C2 C 0.7736(10) 1.0378(9) 0.3478(7) 0.089(3) Uani 1 1 d . . .
H2A H 0.7146 0.9520 0.3200 0.134 Uiso 1 1 calc R . .
H2B H 0.8815 1.0609 0.3376 0.134 Uiso 1 1 calc R . .
H2C H 0.7250 1.0825 0.3167 0.134 Uiso 1 1 calc R . .
C3 C 1.0122(9) 1.0972(7) 0.8449(6) 0.072(2) Uani 1 1 d . . .
H3A H 1.0808 1.1122 0.7969 0.087 Uiso 1 1 calc R . .
H3B H 0.9999 1.0191 0.8578 0.087 Uiso 1 1 calc R . .
C4 C 0.7731(8) 1.0650(6) 0.4528(7) 0.070(2) Uani 1 1 d . . .
H4A H 0.8318 1.0265 0.4852 0.084 Uiso 1 1 calc R . .
H4B H 0.8261 1.1523 0.4799 0.084 Uiso 1 1 calc R . .
C5 C 0.3270(11) 0.6734(7) 0.3378(7) 0.083(3) Uani 1 1 d . . .
H5 H 0.3699 0.6255 0.3714 0.100 Uiso 1 1 calc R . .
C6 C 0.8532(9) 1.0885(6) 0.8013(6) 0.068(2) Uani 1 1 d . . .
H6A H 0.8619 1.1688 0.7958 0.082 Uiso 1 1 calc R . .
H6B H 0.7796 1.0622 0.8451 0.082 Uiso 1 1 calc R . .
C7 C 1.3327(13) 1.1318(9) 1.0013(9) 0.100(4) Uani 1 1 d . . .
H7 H 1.2377 1.0558 0.9902 0.121 Uiso 1 1 calc R . .
C8 C 0.7695(19) 0.7782(14) 0.4892(13) 0.150(6) Uani 1 1 d . . .
H8 H 0.8687 0.8491 0.5201 0.179 Uiso 1 1 calc R . .
C9 C 0.3625(16) 0.6832(11) 0.6173(12) 0.145(6) Uani 1 1 d . . .
H9 H 0.3790 0.6264 0.5652 0.174 Uiso 1 1 calc R . .
C10 C 0.7899(16) 0.7503(11) 0.3941(11) 0.145(5) Uani 1 1 d . . .
H10A H 0.6880 0.7011 0.3524 0.217 Uiso 1 1 calc R . .
H10B H 0.8571 0.7060 0.3902 0.217 Uiso 1 1 calc R . .
H10C H 0.8387 0.8242 0.3733 0.217 Uiso 1 1 calc R . .
C11 C 1.4186(17) 1.1663(11) 1.1039(11) 0.180(7) Uani 1 1 d . . .
H11A H 1.4922 1.2503 1.1199 0.270 Uiso 1 1 calc R . .
H11B H 1.4760 1.1159 1.1112 0.270 Uiso 1 1 calc R . .
H11C H 1.3432 1.1552 1.1472 0.270 Uiso 1 1 calc R . .
C12 C 1.2470(15) 1.4444(9) 0.9446(12) 0.145(6) Uani 1 1 d . . .
H12 H 1.3321 1.4604 0.9995 0.174 Uiso 1 1 calc R . .
C13 C 0.1543(12) 0.6253(9) 0.3254(10) 0.145(5) Uani 1 1 d . . .
H13A H 0.1246 0.6463 0.3872 0.218 Uiso 1 1 calc R . .
H13B H 0.1109 0.5382 0.3020 0.218 Uiso 1 1 calc R . .
H13C H 0.1131 0.6597 0.2788 0.218 Uiso 1 1 calc R . .
C14 C 1.0136(19) 1.2611(12) 1.1170(11) 0.119(4) Uani 1 1 d . . .
H14 H 1.0347 1.3385 1.0986 0.143 Uiso 1 1 calc R . .
C15 C 1.4306(17) 1.1193(11) 0.9297(8) 0.135(5) Uani 1 1 d . . .
H15A H 1.3644 1.0826 0.8658 0.202 Uiso 1 1 calc R . .
H15B H 1.4835 1.0687 0.9455 0.202 Uiso 1 1 calc R . .
H15C H 1.5086 1.1983 0.9303 0.202 Uiso 1 1 calc R . .
C16 C 0.3635(16) 0.6685(11) 0.2404(10) 0.158(6) Uani 1 1 d . . .
H16A H 0.2918 0.6902 0.2012 0.237 Uiso 1 1 calc R . .
H16B H 0.3518 0.5874 0.2108 0.237 Uiso 1 1 calc R . .
H16C H 0.4713 0.7246 0.2444 0.237 Uiso 1 1 calc R . .
C17 C 0.1987(17) 0.6073(10) 0.6089(12) 0.193(8) Uani 1 1 d . . .
H17A H 0.1899 0.5372 0.6335 0.289 Uiso 1 1 calc R . .
H17B H 0.1471 0.5814 0.5413 0.289 Uiso 1 1 calc R . .
H17C H 0.1485 0.6521 0.6462 0.289 Uiso 1 1 calc R . .
C21 C 0.771(3) 0.6967(16) 0.5431(14) 0.222(9) Uani 1 1 d . . .
H21A H 0.6752 0.6240 0.5206 0.333 Uiso 1 1 calc R . .
H21B H 0.7786 0.7318 0.6109 0.333 Uiso 1 1 calc R . .
H21C H 0.8619 0.6768 0.5357 0.333 Uiso 1 1 calc R . .
C20 C 1.309(3) 1.4477(17) 0.8624(13) 0.240(11) Uani 1 1 d . . .
H20A H 1.2282 1.4349 0.8081 0.360 Uiso 1 1 calc R . .
H20B H 1.3488 1.3848 0.8500 0.360 Uiso 1 1 calc R . .
H20C H 1.3953 1.5257 0.8706 0.360 Uiso 1 1 calc R . .
C18 C 1.122(3) 1.2824(16) 1.1951(13) 0.264(14) Uani 1 1 d . . .
H18A H 1.1150 1.3413 1.2476 0.395 Uiso 1 1 calc R . .
H18B H 1.2269 1.3134 1.1793 0.395 Uiso 1 1 calc R . .
H18C H 1.1041 1.2079 1.2151 0.395 Uiso 1 1 calc R . .
C19 C 0.870(3) 1.2248(14) 1.1428(14) 0.212(9) Uani 1 1 d . . .
H19A H 0.8453 1.1480 1.1598 0.318 Uiso 1 1 calc R . .
H19B H 0.7908 1.2160 1.0889 0.318 Uiso 1 1 calc R . .
H19C H 0.8716 1.2845 1.1981 0.318 Uiso 1 1 calc R . .
C22 C 1.188(3) 1.5440(12) 0.9630(16) 0.270(12) Uani 1 1 d . . .
H22A H 1.2747 1.6213 0.9699 0.405 Uiso 1 1 calc R . .
H22B H 1.1450 1.5438 1.0221 0.405 Uiso 1 1 calc R . .
H22C H 1.1061 1.5308 0.9090 0.405 Uiso 1 1 calc R . .
C23 C 0.440(5) 0.670(3) 0.676(2) 0.53(4) Uani 1 1 d . . .
H23A H 0.5159 0.6442 0.6478 0.791 Uiso 1 1 calc R . .
H23B H 0.3757 0.6095 0.7059 0.791 Uiso 1 1 calc R . .
H23C H 0.4955 0.7459 0.7241 0.791 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
O2 Ti1 O1 98.4(3) . . ?
O2 Ti1 O4 98.1(3) . . ?
O1 Ti1 O4 96.8(2) . . ?
O2 Ti1 O3 93.7(2) . . ?
O1 Ti1 O3 162.6(2) . . ?
O4 Ti1 O3 93.9(2) . . ?
O2 Ti1 O3 163.05(19) . 2_676 ?
O1 Ti1 O3 93.4(2) . 2_676 ?
O4 Ti1 O3 92.5(2) . 2_676 ?
O3 Ti1 O3 72.3(2) . 2_676 ?
O2 Ti1 N1 89.7(3) . . ?
O1 Ti1 N1 85.8(2) . . ?
O4 Ti1 N1 171.3(3) . . ?
O3 Ti1 N1 81.8(2) . . ?
O3 Ti1 N1 79.0(2) 2_676 . ?
O2 Ti1 Ti1 129.56(17) . 2_676 ?
O1 Ti1 Ti1 128.5(2) . 2_676 ?
O4 Ti1 Ti1 93.93(18) . 2_676 ?
O3 Ti1 Ti1 36.52(14) . 2_676 ?
O3 Ti1 Ti1 35.80(11) 2_676 2_676 ?
N1 Ti1 Ti1 78.07(17) . 2_676 ?
C8 O2 Ti1 175.3(9) . . ?
C4 O3 Ti1 126.9(5) . . ?
C4 O3 Ti1 124.0(4) . 2_676 ?
Ti1 O3 Ti1 107.68(19) . 2_676 ?
C9 O1 Ti1 155.1(8) . . ?
C5 O4 Ti1 133.2(6) . . ?
C1 N1 Ti1 121.9(5) . . ?
C1 N1 H1A 106.9 . . ?
Ti1 N1 H1A 106.9 . . ?
C1 N1 H1B 106.9 . . ?
Ti1 N1 H1B 106.9 . . ?
H1A N1 H1B 106.7 . . ?
O6 Si1 O5 108.0(4) . . ?
O6 Si1 O7 105.4(3) . . ?
O5 Si1 O7 111.3(4) . . ?
O6 Si1 C3 112.2(4) . . ?
O5 Si1 C3 107.3(4) . . ?
O7 Si1 C3 112.6(4) . . ?
C7 O7 Si1 124.6(5) . . ?
C14 O5 Si1 122.7(7) . . ?
C12 O6 Si1 133.0(7) . . ?
N1 C1 C6 114.1(7) . . ?
N1 C1 H1C 108.7 . . ?
C6 C1 H1C 108.7 . . ?
N1 C1 H1D 108.7 . . ?
C6 C1 H1D 108.7 . . ?
H1C C1 H1D 107.6 . . ?
C4 C2 H2A 109.5 . . ?
C4 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C4 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C6 C3 Si1 115.5(6) . . ?
C6 C3 H3A 108.4 . . ?
Si1 C3 H3A 108.4 . . ?
C6 C3 H3B 108.4 . . ?
Si1 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
O3 C4 C2 110.9(7) . . ?
O3 C4 H4A 109.5 . . ?
C2 C4 H4A 109.5 . . ?
O3 C4 H4B 109.5 . . ?
C2 C4 H4B 109.5 . . ?
H4A C4 H4B 108.0 . . ?
O4 C5 C16 107.9(8) . . ?
O4 C5 C13 109.3(9) . . ?
C16 C5 C13 106.4(9) . . ?
O4 C5 H5 111.1 . . ?
C16 C5 H5 111.1 . . ?
C13 C5 H5 111.1 . . ?
C3 C6 C1 113.2(7) . . ?
C3 C6 H6A 108.9 . . ?
C1 C6 H6A 108.9 . . ?
C3 C6 H6B 108.9 . . ?
C1 C6 H6B 108.9 . . ?
H6A C6 H6B 107.8 . . ?
O7 C7 C15 107.7(9) . . ?
O7 C7 C11 106.1(10) . . ?
C15 C7 C11 113.4(11) . . ?
O7 C7 H7 109.8 . . ?
C15 C7 H7 109.8 . . ?
C11 C7 H7 109.8 . . ?
O2 C8 C21 115.0(15) . . ?
O2 C8 C10 115.0(14) . . ?
C21 C8 C10 116.0(14) . . ?
O2 C8 H8 102.6 . . ?
C21 C8 H8 102.6 . . ?
C10 C8 H8 102.6 . . ?
C23 C9 O1 131(2) . . ?
C23 C9 C17 112.2(18) . . ?
O1 C9 C17 115.2(14) . . ?
C23 C9 H9 93.8 . . ?
O1 C9 H9 93.8 . . ?
C17 C9 H9 93.8 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C20 C12 O6 116.9(15) . . ?
C20 C12 C22 108.5(14) . . ?
O6 C12 C22 106.0(13) . . ?
C20 C12 H12 108.4 . . ?
O6 C12 H12 108.4 . . ?
C22 C12 H12 108.4 . . ?
C5 C13 H13A 109.5 . . ?
C5 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C5 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C18 C14 C19 108.1(17) . . ?
C18 C14 O5 116.9(16) . . ?
C19 C14 O5 108.5(14) . . ?
C18 C14 H14 107.7 . . ?
C19 C14 H14 107.7 . . ?
O5 C14 H14 107.7 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C5 C16 H16A 109.5 . . ?
C5 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C5 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 H17A 109.5 . . ?
C9 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C9 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C21 H21A 109.5 . . ?
C8 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C8 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C20 H20A 109.5 . . ?
C12 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C12 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C22 H22A 109.5 . . ?
C12 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C12 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C23 H23A 109.5 . . ?
C9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 O2 1.778(6) . ?
Ti1 O1 1.783(5) . ?
Ti1 O4 1.828(6) . ?
Ti1 O3 2.015(4) . ?
Ti1 O3 2.050(5) 2_676 ?
Ti1 N1 2.298(6) . ?
Ti1 Ti1 3.282(3) 2_676 ?
O2 C8 1.360(14) . ?
O3 C4 1.403(8) . ?
O3 Ti1 2.050(5) 2_676 ?
O1 C9 1.317(11) . ?
O4 C5 1.394(9) . ?
N1 C1 1.474(10) . ?
N1 H1A 0.9200 . ?
N1 H1B 0.9200 . ?
Si1 O6 1.591(6) . ?
Si1 O5 1.601(7) . ?
Si1 O7 1.608(7) . ?
Si1 C3 1.823(8) . ?
O7 C7 1.456(11) . ?
O5 C14 1.397(14) . ?
O6 C12 1.381(12) . ?
C1 C6 1.532(11) . ?
C1 H1C 0.9900 . ?
C1 H1D 0.9900 . ?
C2 C4 1.492(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C6 1.516(11) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C16 1.477(14) . ?
C5 C13 1.482(13) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C15 1.476(15) . ?
C7 C11 1.513(15) . ?
C7 H7 1.0000 . ?
C8 C21 1.391(19) . ?
C8 C10 1.403(16) . ?
C8 H8 1.0000 . ?
C9 C23 1.13(3) . ?
C9 C17 1.451(18) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C20 1.38(2) . ?
C12 C22 1.53(2) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C18 1.36(2) . ?
C14 C19 1.37(2) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1A O4 0.92 2.08 2.966(8) 160.8 2_676
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ti1 O2 C8 85(10) . . . . ?
O4 Ti1 O2 C8 -13(10) . . . . ?
O3 Ti1 O2 C8 -107(10) . . . . ?
O3 Ti1 O2 C8 -141(10) 2_676 . . . ?
N1 Ti1 O2 C8 171(10) . . . . ?
Ti1 Ti1 O2 C8 -115(10) 2_676 . . . ?
O2 Ti1 O3 C4 -3.6(6) . . . . ?
O1 Ti1 O3 C4 130.6(9) . . . . ?
O4 Ti1 O3 C4 -102.0(6) . . . . ?
O3 Ti1 O3 C4 166.7(7) 2_676 . . . ?
N1 Ti1 O3 C4 85.6(6) . . . . ?
Ti1 Ti1 O3 C4 166.7(7) 2_676 . . . ?
O2 Ti1 O3 Ti1 -170.2(3) . . . 2_676 ?
O1 Ti1 O3 Ti1 -36.1(9) . . . 2_676 ?
O4 Ti1 O3 Ti1 91.4(3) . . . 2_676 ?
O3 Ti1 O3 Ti1 0.0 2_676 . . 2_676 ?
N1 Ti1 O3 Ti1 -81.0(3) . . . 2_676 ?
O2 Ti1 O1 C9 10(2) . . . . ?
O4 Ti1 O1 C9 109(2) . . . . ?
O3 Ti1 O1 C9 -123(2) . . . . ?
O3 Ti1 O1 C9 -158(2) 2_676 . . . ?
N1 Ti1 O1 C9 -79(2) . . . . ?
Ti1 Ti1 O1 C9 -150(2) 2_676 . . . ?
O2 Ti1 O4 C5 54.9(8) . . . . ?
O1 Ti1 O4 C5 -44.7(8) . . . . ?
O3 Ti1 O4 C5 149.2(8) . . . . ?
O3 Ti1 O4 C5 -138.4(8) 2_676 . . . ?
N1 Ti1 O4 C5 -151.0(13) . . . . ?
Ti1 Ti1 O4 C5 -174.2(7) 2_676 . . . ?
O2 Ti1 N1 C1 3.8(5) . . . . ?
O1 Ti1 N1 C1 102.3(5) . . . . ?
O4 Ti1 N1 C1 -150.5(14) . . . . ?
O3 Ti1 N1 C1 -89.9(5) . . . . ?
O3 Ti1 N1 C1 -163.4(5) 2_676 . . . ?
Ti1 Ti1 N1 C1 -126.9(5) 2_676 . . . ?
O6 Si1 O7 C7 -174.7(8) . . . . ?
O5 Si1 O7 C7 68.5(9) . . . . ?
C3 Si1 O7 C7 -52.1(9) . . . . ?
O6 Si1 O5 C14 -36.3(10) . . . . ?
O7 Si1 O5 C14 78.9(9) . . . . ?
C3 Si1 O5 C14 -157.4(9) . . . . ?
O5 Si1 O6 C12 129.9(12) . . . . ?
O7 Si1 O6 C12 10.9(13) . . . . ?
C3 Si1 O6 C12 -112.0(12) . . . . ?
Ti1 N1 C1 C6 178.0(4) . . . . ?
O6 Si1 C3 C6 -53.4(7) . . . . ?
O5 Si1 C3 C6 65.0(6) . . . . ?
O7 Si1 C3 C6 -172.1(5) . . . . ?
Ti1 O3 C4 C2 99.3(8) . . . . ?
Ti1 O3 C4 C2 -96.0(7) 2_676 . . . ?
Ti1 O4 C5 C16 -134.2(8) . . . . ?
Ti1 O4 C5 C13 110.6(9) . . . . ?
Si1 C3 C6 C1 172.5(5) . . . . ?
N1 C1 C6 C3 179.1(6) . . . . ?
Si1 O7 C7 C15 115.0(9) . . . . ?
Si1 O7 C7 C11 -123.2(9) . . . . ?
Ti1 O2 C8 C21 -98(10) . . . . ?
Ti1 O2 C8 C10 41(11) . . . . ?
Ti1 O1 C9 C23 40(6) . . . . ?
Ti1 O1 C9 C17 -154.6(12) . . . . ?
Si1 O6 C12 C20 76.8(17) . . . . ?
Si1 O6 C12 C22 -162.2(11) . . . . ?
Si1 O5 C14 C18 -88.4(16) . . . . ?
Si1 O5 C14 C19 149.0(12) . . . . ?
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2022-05-07T03:05:00+03:00
;
 Removed the '&#x00A5;' sequences from the value of
 the '_exptl_absorpt_correction_type' data item.
;
