#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:31:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179505 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/02/4340229.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_4340229
loop_
_publ_author_name
'Davidson, Matthew G.'
'Jones, Matthew D.'
'Lunn, Matthew D.'
'Mahon, Mary F.'
_publ_section_title
;
 Synthesis and X-ray structures of new titanium(IV) aryloxides and their
 exploitation for the ring opening polymerization of epsilon-caprolactone.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2282
_journal_page_last               2287
_journal_paper_doi               10.1021/ic051708n
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C30 H52 O10 Ti2'
_chemical_formula_sum            'C30 H52 O10 Ti2'
_chemical_formula_weight         668.46
_chemical_name_systematic
; 
 ? 
;
_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                97.7370(10)
_cell_angle_beta                 108.173(2)
_cell_angle_gamma                102.296(2)
_cell_formula_units_Z            2
_cell_length_a                   10.8190(3)
_cell_length_b                   12.8070(4)
_cell_length_c                   13.7130(5)
_cell_measurement_reflns_used    10843
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.77
_cell_volume                     1722.01(10)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       CCD
_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  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0820
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10843
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    0.514
_exptl_absorpt_correction_T_max  0.9269
_exptl_absorpt_correction_T_min  0.8716
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+0.3823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1344
_reflns_number_gt                4080
_reflns_number_total             5964
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051708nsi20051004_093209.cif
_cod_data_source_block           1a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340229
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
Ti1 Ti -0.12853(5) 0.52881(4) 0.91562(4) 0.02498(17) Uani 1 1 d .
O2 O -0.23786(19) 0.61464(15) 0.90735(16) 0.0302(5) Uani 1 1 d .
C4 C -0.2772(3) 0.7121(2) 0.8885(3) 0.0354(8) Uani 1 1 d .
H4 H -0.2286 0.7470 0.8450 0.042 Uiso 1 1 calc R
C6 C -0.4284(4) 0.6810(3) 0.8285(3) 0.0526(10) Uani 1 1 d .
H6A H -0.4500 0.6286 0.7626 0.079 Uiso 1 1 calc R
H6B H -0.4563 0.7467 0.8130 0.079 Uiso 1 1 calc R
H6C H -0.4766 0.6476 0.8712 0.079 Uiso 1 1 calc R
C5 C -0.2382(4) 0.7904(3) 0.9926(3) 0.0455(9) Uani 1 1 d .
H5A H -0.2922 0.7595 1.0328 0.068 Uiso 1 1 calc R
H5B H -0.2552 0.8605 0.9802 0.068 Uiso 1 1 calc R
H5C H -0.1421 0.8019 1.0324 0.068 Uiso 1 1 calc R
O1 O 0.0472(2) 0.68490(17) 0.96275(19) 0.0321(5) Uani 1 1 d .
C1 C 0.0895(3) 0.7580(2) 0.9000(3) 0.0375(8) Uani 1 1 d .
H1A H 0.0207 0.7346 0.8273 0.045 Uiso 1 1 calc R
C2 C 0.0936(4) 0.8732(3) 0.9441(3) 0.0560(11) Uani 1 1 d .
H2B H 0.0041 0.8754 0.9456 0.084 Uiso 1 1 calc R
H2A H 0.1191 0.9215 0.8999 0.084 Uiso 1 1 calc R
H2C H 0.1601 0.8978 1.0157 0.084 Uiso 1 1 calc R
C3 C 0.2251(3) 0.7521(3) 0.8926(3) 0.0431(8) Uani 1 1 d .
H3A H 0.2950 0.7775 0.9628 0.065 Uiso 1 1 calc R
H3B H 0.2477 0.7988 0.8462 0.065 Uiso 1 1 calc R
H3C H 0.2202 0.6763 0.8642 0.065 Uiso 1 1 calc R
O3 O -0.24234(19) 0.39549(15) 0.89996(16) 0.0291(5) Uani 1 1 d .
C7 C -0.3828(3) 0.3379(2) 0.8496(2) 0.0329(7) Uani 1 1 d .
H7 H -0.3922 0.2584 0.8491 0.040 Uiso 1 1 calc R
C8 C -0.4330(3) 0.3501(3) 0.7371(3) 0.0416(8) Uani 1 1 d .
H8A H -0.4225 0.4277 0.7358 0.062 Uiso 1 1 calc R
H8B H -0.5286 0.3097 0.7036 0.062 Uiso 1 1 calc R
H8C H -0.3805 0.3207 0.6991 0.062 Uiso 1 1 calc R
C9 C -0.4636(3) 0.3778(3) 0.9126(3) 0.0405(8) Uani 1 1 d .
H9A H -0.4257 0.3704 0.9854 0.061 Uiso 1 1 calc R
H9B H -0.5580 0.3340 0.8815 0.061 Uiso 1 1 calc R
H9C H -0.4591 0.4549 0.9115 0.061 Uiso 1 1 calc R
O5 O -0.11573(19) 0.52244(15) 0.77948(15) 0.0287(5) Uani 1 1 d .
O4 O 0.03578(18) 0.46072(14) 0.93071(15) 0.0246(4) Uani 1 1 d .
C10 C -0.0093(3) 0.4936(2) 0.7625(2) 0.0276(7) Uani 1 1 d .
C11 C 0.0185(3) 0.4960(2) 0.6711(2) 0.0330(7) Uani 1 1 d .
H11 H -0.0398 0.5171 0.6142 0.040 Uiso 1 1 calc R
C12 C 0.1328(3) 0.4673(3) 0.6628(3) 0.0371(8) Uani 1 1 d .
H12 H 0.1521 0.4684 0.5999 0.045 Uiso 1 1 calc R
C13 C 0.2183(3) 0.4372(2) 0.7463(3) 0.0357(8) Uani 1 1 d .
H13 H 0.2966 0.4186 0.7405 0.043 Uiso 1 1 calc R
C14 C 0.1905(3) 0.4339(2) 0.8381(2) 0.0302(7) Uani 1 1 d .
H14 H 0.2494 0.4135 0.8951 0.036 Uiso 1 1 calc R
C15 C 0.0768(3) 0.4605(2) 0.8458(2) 0.0254(6) Uani 1 1 d .
Ti2 Ti -0.38461(5) 0.94674(4) 0.57034(4) 0.02590(17) Uani 1 1 d .
O8 O -0.2843(2) 0.85432(17) 0.57275(17) 0.0364(5) Uani 1 1 d .
C22 C -0.1944(4) 0.7960(3) 0.6237(3) 0.0502(10) Uani 1 1 d .
H22 H -0.1734 0.8216 0.7007 0.060 Uiso 1 1 calc R
C23 C -0.0649(5) 0.8275(4) 0.6072(5) 0.099(2) Uani 1 1 d .
H23A H -0.0807 0.8121 0.5317 0.149 Uiso 1 1 calc R
H23B H -0.0051 0.7855 0.6421 0.149 Uiso 1 1 calc R
H23C H -0.0225 0.9059 0.6368 0.149 Uiso 1 1 calc R
C24 C -0.2593(5) 0.6771(3) 0.5994(4) 0.0770(14) Uani 1 1 d .
H24A H -0.3416 0.6644 0.6170 0.116 Uiso 1 1 calc R
H24B H -0.1968 0.6408 0.6407 0.116 Uiso 1 1 calc R
H24C H -0.2827 0.6473 0.5243 0.116 Uiso 1 1 calc R
O7 O -0.2558(2) 1.07813(16) 0.59737(16) 0.0333(5) Uani 1 1 d .
C19 C -0.1340(3) 1.1167(3) 0.6876(3) 0.0421(8) Uani 1 1 d .
H19 H -0.1186 1.0532 0.7203 0.051 Uiso 1 1 calc R
C20 C -0.1505(4) 1.1989(3) 0.7652(3) 0.0595(11) Uani 1 1 d .
H20A H -0.1687 1.2610 0.7341 0.089 Uiso 1 1 calc R
H20C H -0.0674 1.2243 0.8272 0.089 Uiso 1 1 calc R
H20B H -0.2261 1.1660 0.7860 0.089 Uiso 1 1 calc R
C21 C -0.0174(4) 1.1564(3) 0.6507(3) 0.0554(10) Uani 1 1 d .
H21A H -0.0130 1.0966 0.6003 0.083 Uiso 1 1 calc R
H21B H 0.0674 1.1806 0.7112 0.083 Uiso 1 1 calc R
H21C H -0.0313 1.2177 0.6168 0.083 Uiso 1 1 calc R
O6 O -0.5726(3) 0.81192(17) 0.51190(18) 0.0327(6) Uani 1 1 d .
C16 C -0.6156(3) 0.7311(2) 0.5670(3) 0.0361(8) Uani 1 1 d .
H16 H -0.5407 0.7414 0.6354 0.043 Uiso 1 1 calc R
C18 C -0.6399(4) 0.6176(2) 0.5034(3) 0.0463(9) Uani 1 1 d .
H18A H -0.7180 0.6033 0.4385 0.069 Uiso 1 1 calc R
H18B H -0.6576 0.5631 0.5446 0.069 Uiso 1 1 calc R
H18C H -0.5598 0.6130 0.4859 0.069 Uiso 1 1 calc R
C17 C -0.7393(4) 0.7449(3) 0.5907(3) 0.0494(9) Uani 1 1 d .
H17A H -0.7233 0.8211 0.6253 0.074 Uiso 1 1 calc R
H17B H -0.7578 0.6966 0.6371 0.074 Uiso 1 1 calc R
H17C H -0.8170 0.7259 0.5249 0.074 Uiso 1 1 calc R
O9 O -0.53095(19) 1.03530(14) 0.57482(14) 0.0242(4) Uani 1 1 d .
O10 O -0.38748(19) 0.94830(15) 0.70864(15) 0.0285(5) Uani 1 1 d .
C25 C -0.5599(3) 1.0375(2) 0.6645(2) 0.0256(6) Uani 1 1 d .
C26 C -0.6601(3) 1.0764(2) 0.6850(2) 0.0307(7) Uani 1 1 d .
H26 H -0.7177 1.1045 0.6338 0.037 Uiso 1 1 calc R
C27 C -0.6765(3) 1.0743(3) 0.7811(3) 0.0376(8) Uani 1 1 d .
H27 H -0.7453 1.1016 0.7958 0.045 Uiso 1 1 calc R
C28 C -0.5932(3) 1.0327(3) 0.8560(2) 0.0382(8) Uani 1 1 d .
H28 H -0.6046 1.0324 0.9219 0.046 Uiso 1 1 calc R
C29 C -0.4929(3) 0.9914(2) 0.8345(2) 0.0345(7) Uani 1 1 d .
H29 H -0.4357 0.9631 0.8858 0.041 Uiso 1 1 calc R
C30 C -0.4772(3) 0.9919(2) 0.7391(2) 0.0264(7) Uani 1 1 d .
H1 H 0.104(3) 0.680(3) 1.001(3) 0.033(12) Uiso 1 1 d .
H1B H -0.630(4) 0.818(3) 0.479(3) 0.053(15) Uiso 1 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'
O O 0.0106 0.0060 '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
O2 Ti1 O3 101.74(9) . .
O2 Ti1 O5 98.59(9) . .
O3 Ti1 O5 102.31(9) . .
O2 Ti1 O4 106.01(8) . 2_567
O3 Ti1 O4 92.39(8) . 2_567
O5 Ti1 O4 148.08(8) . 2_567
O2 Ti1 O4 166.68(9) . .
O3 Ti1 O4 91.58(8) . .
O5 Ti1 O4 78.56(8) . .
O4 Ti1 O4 72.79(8) 2_567 .
O2 Ti1 O1 87.55(9) . .
O3 Ti1 O1 167.69(9) . .
O5 Ti1 O1 84.03(8) . .
O4 Ti1 O1 77.14(8) 2_567 .
O4 Ti1 O1 79.24(8) . .
O2 Ti1 Ti1 141.87(7) . 2_567
O3 Ti1 Ti1 92.45(6) . 2_567
O5 Ti1 Ti1 112.80(6) . 2_567
O4 Ti1 Ti1 37.47(5) 2_567 2_567
O4 Ti1 Ti1 35.32(5) . 2_567
O1 Ti1 Ti1 75.31(6) . 2_567
C4 O2 Ti1 153.5(2) . .
O2 C4 C5 108.9(3) . .
O2 C4 C6 108.6(3) . .
C5 C4 C6 111.9(3) . .
O2 C4 H4 109.1 . .
C5 C4 H4 109.1 . .
C6 C4 H4 109.1 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C1 O1 Ti1 130.7(2) . .
C1 O1 H1 109(3) . .
Ti1 O1 H1 111(3) . .
O1 C1 C2 110.0(3) . .
O1 C1 C3 111.7(3) . .
C2 C1 C3 111.0(3) . .
O1 C1 H1A 108.0 . .
C2 C1 H1A 108.0 . .
C3 C1 H1A 108.0 . .
C1 C2 H2B 109.5 . .
C1 C2 H2A 109.5 . .
H2B C2 H2A 109.5 . .
C1 C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C7 O3 Ti1 139.43(18) . .
O3 C7 C8 110.3(3) . .
O3 C7 C9 109.7(2) . .
C8 C7 C9 112.4(3) . .
O3 C7 H7 108.1 . .
C8 C7 H7 108.1 . .
C9 C7 H7 108.1 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C10 O5 Ti1 118.65(18) . .
C15 O4 Ti1 134.62(17) . 2_567
C15 O4 Ti1 112.69(16) . .
Ti1 O4 Ti1 107.21(8) 2_567 .
O5 C10 C11 124.2(3) . .
O5 C10 C15 116.1(3) . .
C11 C10 C15 119.7(3) . .
C10 C11 C12 119.6(3) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C13 C12 C11 120.2(3) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 120.5(3) . .
C14 C13 H13 119.7 . .
C12 C13 H13 119.7 . .
C15 C14 C13 119.4(3) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
O4 C15 C14 126.1(3) . .
O4 C15 C10 113.3(2) . .
C14 C15 C10 120.6(3) . .
O8 Ti2 O7 100.47(10) . .
O8 Ti2 O10 95.92(9) . .
O7 Ti2 O10 99.03(9) . .
O8 Ti2 O9 110.90(9) . 2_476
O7 Ti2 O9 89.29(8) . 2_476
O10 Ti2 O9 150.03(8) . 2_476
O8 Ti2 O9 169.18(9) . .
O7 Ti2 O9 89.39(8) . .
O10 Ti2 O9 77.99(7) . .
O9 Ti2 O9 73.34(8) 2_476 .
O8 Ti2 O6 91.93(10) . .
O7 Ti2 O6 164.95(9) . .
O10 Ti2 O6 88.03(9) . .
O9 Ti2 O6 78.25(8) 2_476 .
O9 Ti2 O6 79.04(8) . .
O8 Ti2 Ti2 148.18(8) . 2_476
O7 Ti2 Ti2 89.18(6) . 2_476
O10 Ti2 Ti2 112.56(6) . 2_476
O9 Ti2 Ti2 38.36(5) 2_476 2_476
O9 Ti2 Ti2 34.98(5) . 2_476
O6 Ti2 Ti2 75.82(7) . 2_476
C22 O8 Ti2 153.8(2) . .
O8 C22 C23 110.9(3) . .
O8 C22 C24 112.0(3) . .
C23 C22 C24 115.7(4) . .
O8 C22 H22 105.8 . .
C23 C22 H22 105.8 . .
C24 C22 H22 105.8 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C19 O7 Ti2 124.79(19) . .
O7 C19 C20 109.7(3) . .
O7 C19 C21 108.3(3) . .
C20 C19 C21 114.9(3) . .
O7 C19 H19 107.9 . .
C20 C19 H19 107.9 . .
C21 C19 H19 107.9 . .
C19 C20 H20A 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
H20C C20 H20B 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C16 O6 Ti2 127.4(2) . .
C16 O6 H1B 105(4) . .
Ti2 O6 H1B 120(4) . .
O6 C16 C17 111.4(3) . .
O6 C16 C18 109.4(3) . .
C17 C16 C18 111.7(3) . .
O6 C16 H16 108.1 . .
C17 C16 H16 108.1 . .
C18 C16 H16 108.1 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C25 O9 Ti2 138.26(17) . 2_476
C25 O9 Ti2 112.46(16) . .
Ti2 O9 Ti2 106.66(8) 2_476 .
C30 O10 Ti2 119.53(17) . .
O9 C25 C26 126.1(3) . .
O9 C25 C30 113.5(3) . .
C26 C25 C30 120.4(3) . .
C25 C26 C27 119.5(3) . .
C25 C26 H26 120.3 . .
C27 C26 H26 120.3 . .
C26 C27 C28 120.5(3) . .
C26 C27 H27 119.7 . .
C28 C27 H27 119.7 . .
C27 C28 C29 120.0(3) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 119.8(3) . .
C30 C29 H29 120.1 . .
C28 C29 H29 120.1 . .
O10 C30 C29 124.2(3) . .
O10 C30 C25 116.1(3) . .
C29 C30 C25 119.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O2 1.7674(18) .
Ti1 O3 1.822(2) .
Ti1 O5 1.907(2) .
Ti1 O4 2.003(2) 2_567
Ti1 O4 2.1078(18) .
Ti1 O1 2.301(2) .
Ti1 Ti1 3.3097(10) 2_567
O2 C4 1.432(3) .
C4 C5 1.509(5) .
C4 C6 1.519(5) .
C4 H4 1.0000 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
O1 C1 1.451(4) .
O1 H1 0.69(3) .
C1 C2 1.504(4) .
C1 C3 1.518(4) .
C1 H1A 1.0000 .
C2 H2B 0.9800 .
C2 H2A 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O3 C7 1.436(3) .
C7 C8 1.509(4) .
C7 C9 1.521(4) .
C7 H7 1.0000 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
O5 C10 1.358(3) .
O4 C15 1.369(3) .
O4 Ti1 2.003(2) 2_567
C10 C11 1.379(4) .
C10 C15 1.409(4) .
C11 C12 1.395(4) .
C11 H11 0.9500 .
C12 C13 1.387(4) .
C12 H12 0.9500 .
C13 C14 1.386(4) .
C13 H13 0.9500 .
C14 C15 1.375(4) .
C14 H14 0.9500 .
Ti2 O8 1.7653(19) .
Ti2 O7 1.850(2) .
Ti2 O10 1.904(2) .
Ti2 O9 1.9820(19) 2_476
Ti2 O9 2.1456(18) .
Ti2 O6 2.208(2) .
Ti2 Ti2 3.3122(9) 2_476
O8 C22 1.421(4) .
C22 C23 1.469(6) .
C22 C24 1.478(5) .
C22 H22 1.0000 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
O7 C19 1.433(4) .
C19 C20 1.473(5) .
C19 C21 1.516(5) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20C 0.9800 .
C20 H20B 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
O6 C16 1.444(4) .
O6 H1B 0.67(4) .
C16 C17 1.511(5) .
C16 C18 1.515(4) .
C16 H16 1.0000 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
O9 C25 1.359(3) .
O9 Ti2 1.9820(19) 2_476
O10 C30 1.360(3) .
C25 C26 1.372(4) .
C25 C30 1.415(4) .
C26 C27 1.386(4) .
C26 H26 0.9500 .
C27 C28 1.387(4) .
C27 H27 0.9500 .
C28 C29 1.396(4) .
C28 H28 0.9500 .
C29 C30 1.372(4) .
C29 H29 0.9500 .
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
O1 H1 O3 0.69(3) 2.18(3) 2.834(3) 160(4) 2_567
O6 H1B O7 0.67(4) 2.16(4) 2.761(3) 151(4) 2_476
