#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:32:38 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180084 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/30/7053044.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_7053044
loop_
_publ_author_name
'Hancock, Stuart L.'
'Mahon, Mary F.'
'Jones, Matthew D.'
_publ_section_title
;
 Salen complexes based on 1,4-diaminocyclohexane and their exploitation
 for the polymerisation of rac-lactide
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1996
_journal_paper_doi               10.1039/c3nj00111c
_journal_volume                  37
_journal_year                    2013
_chemical_formula_sum            'C60 H108 N2 O8 Ti2'
_chemical_formula_weight         1081.28
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.355(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.1370(12)
_cell_length_b                   11.4570(16)
_cell_length_c                   17.2330(15)
_cell_measurement_reflns_used    12937
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.51
_cell_volume                     3368.7(6)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.1132
_diffrn_reflns_av_sigmaI/netI    0.0812
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26382
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.52
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1180
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1157
_refine_ls_R_factor_gt           0.0576
_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)+(0.0567P)²+2.2233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1481
_reflns_number_gt                3651
_reflns_number_total             5924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3nj00111c.txt
_cod_data_source_block           Ti(2)(OiPr)6(2)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7053044
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 -0.05933(3) 0.84856(5) 0.23209(3) 0.03352(19) Uani 1 1 d . A .
O1 O -0.11235(13) 0.8414(2) 0.31648(13) 0.0472(6) Uani 1 1 d . . .
N1 N 0.01369(14) 0.8440(2) 0.13192(14) 0.0290(6) Uani 1 1 d . . .
C1 C -0.1275(4) 0.8011(7) 0.3926(4) 0.0600(17) Uani 0.75 1 d P A 1
H1 H -0.1022 0.7232 0.4025 0.072 Uiso 0.75 1 calc PR A 1
O2 O 0.00866(11) 0.72332(18) 0.26489(12) 0.0322(5) Uani 1 1 d . . .
C2 C -0.2119(9) 0.790(2) 0.3941(9) 0.110(6) Uani 0.75 1 d P A 1
H2A H -0.2366 0.8661 0.3852 0.165 Uiso 0.75 1 calc PR A 1
H2B H -0.2234 0.7596 0.4451 0.165 Uiso 0.75 1 calc PR A 1
H2C H -0.2323 0.7353 0.3532 0.165 Uiso 0.75 1 calc PR A 1
O3 O -0.14022(14) 0.8281(2) 0.15793(13) 0.0453(6) Uani 1 1 d . . .
C3 C -0.0933(11) 0.8851(16) 0.4502(10) 0.136(7) Uani 0.75 1 d P A 1
H3A H -0.0366 0.8903 0.4467 0.204 Uiso 0.75 1 calc PR A 1
H3B H -0.1032 0.8593 0.5026 0.204 Uiso 0.75 1 calc PR A 1
H3C H -0.1171 0.9620 0.4399 0.204 Uiso 0.75 1 calc PR A 1
O4 O -0.02682(13) 0.9991(2) 0.24048(14) 0.0457(6) Uani 1 1 d . . .
C4 C 0.06621(16) 0.6565(3) 0.24215(17) 0.0285(7) Uani 1 1 d . A .
C5 C 0.09670(16) 0.6775(3) 0.17096(17) 0.0274(7) Uani 1 1 d . . .
C6 C 0.15655(17) 0.6060(3) 0.14644(18) 0.0306(7) Uani 1 1 d . A .
H6 H 0.1770 0.6222 0.0982 0.037 Uiso 1 1 calc R . .
C7 C 0.18630(17) 0.5128(3) 0.19069(19) 0.0327(7) Uani 1 1 d . . .
C8 C 0.15513(18) 0.4960(3) 0.26217(19) 0.0342(8) Uani 1 1 d . A .
H8 H 0.1754 0.4329 0.2937 0.041 Uiso 1 1 calc R . .
C9 C 0.09719(17) 0.5637(3) 0.29051(18) 0.0300(7) Uani 1 1 d . . .
C10 C 0.06723(19) 0.5409(3) 0.37050(19) 0.0366(8) Uani 1 1 d . A .
C11 C -0.02013(19) 0.5072(3) 0.3591(2) 0.0476(9) Uani 1 1 d . . .
H11A H -0.0501 0.5708 0.3324 0.071 Uiso 1 1 calc R A .
H11B H -0.0395 0.4933 0.4100 0.071 Uiso 1 1 calc R . .
H11C H -0.0263 0.4361 0.3275 0.071 Uiso 1 1 calc R . .
C12 C 0.0797(2) 0.6498(3) 0.42226(19) 0.0459(9) Uani 1 1 d . . .
H12A H 0.0528 0.7165 0.3962 0.069 Uiso 1 1 calc R A .
H12B H 0.1359 0.6665 0.4314 0.069 Uiso 1 1 calc R . .
H12C H 0.0583 0.6357 0.4722 0.069 Uiso 1 1 calc R . .
C13 C 0.1112(2) 0.4392(3) 0.4136(2) 0.0509(10) Uani 1 1 d . . .
H13A H 0.0901 0.4265 0.4638 0.076 Uiso 1 1 calc R A .
H13B H 0.1671 0.4583 0.4223 0.076 Uiso 1 1 calc R . .
H13C H 0.1045 0.3682 0.3820 0.076 Uiso 1 1 calc R . .
C14 C 0.24969(19) 0.4302(3) 0.1667(2) 0.0423(9) Uani 1 1 d . A .
C15 C 0.2786(2) 0.4655(4) 0.0886(2) 0.0618(12) Uani 1 1 d . . .
H15A H 0.3202 0.4121 0.0759 0.093 Uiso 1 1 calc R A .
H15B H 0.2991 0.5453 0.0923 0.093 Uiso 1 1 calc R . .
H15C H 0.2350 0.4617 0.0477 0.093 Uiso 1 1 calc R . .
C16 C 0.3202(2) 0.4320(4) 0.2286(2) 0.0612(12) Uani 1 1 d . . .
H16A H 0.3037 0.4052 0.2785 0.092 Uiso 1 1 calc R A .
H16B H 0.3406 0.5118 0.2344 0.092 Uiso 1 1 calc R . .
H16C H 0.3612 0.3804 0.2124 0.092 Uiso 1 1 calc R . .
C17 C 0.2163(3) 0.3061(4) 0.1596(3) 0.0715(13) Uani 1 1 d . . .
H17A H 0.1971 0.2830 0.2092 0.107 Uiso 1 1 calc R A .
H17B H 0.2574 0.2519 0.1467 0.107 Uiso 1 1 calc R . .
H17C H 0.1729 0.3039 0.1183 0.107 Uiso 1 1 calc R . .
C18 C 0.06868(17) 0.7723(3) 0.12029(18) 0.0302(7) Uani 1 1 d . A .
H18 H 0.0976(15) 0.782(2) 0.0736(17) 0.026(8) Uiso 1 1 d . . .
C19 C -0.00582(18) 0.9352(3) 0.07187(18) 0.0335(8) Uani 1 1 d . A .
H19 H -0.0495 0.9826 0.0903 0.040 Uiso 1 1 calc R . .
C20 C -0.03645(19) 0.8830(3) -0.00642(19) 0.0378(8) Uani 1 1 d . . .
H20A H -0.0814 0.8311 0.0005 0.045 Uiso 1 1 calc R A .
H20B H 0.0052 0.8358 -0.0274 0.045 Uiso 1 1 calc R . .
C21 C 0.06219(19) 1.0192(3) 0.06400(19) 0.0372(8) Uani 1 1 d . . .
H21A H 0.1069 0.9762 0.0452 0.045 Uiso 1 1 calc R A .
H21B H 0.0795 1.0533 0.1155 0.045 Uiso 1 1 calc R . .
C22 C -0.2254(8) 0.846(2) 0.1506(11) 0.069(8) Uani 0.60 1 d P A 1
H22 H -0.2427 0.8638 0.2032 0.083 Uiso 0.60 1 calc PR A 1
C23 C -0.2648(10) 0.741(2) 0.1201(11) 0.122(8) Uani 0.60 1 d P A 1
H23A H -0.2556 0.6778 0.1579 0.183 Uiso 0.60 1 calc PR A 1
H23B H -0.2442 0.7192 0.0710 0.183 Uiso 0.60 1 calc PR A 1
H23C H -0.3212 0.7562 0.1108 0.183 Uiso 0.60 1 calc PR A 1
C24 C -0.2434(6) 0.9481(11) 0.0985(10) 0.146(6) Uani 0.60 1 d P A 1
H24A H -0.2997 0.9651 0.0957 0.219 Uiso 0.60 1 calc PR A 1
H24B H -0.2287 0.9301 0.0462 0.219 Uiso 0.60 1 calc PR A 1
H24C H -0.2138 1.0162 0.1192 0.219 Uiso 0.60 1 calc PR A 1
C25 C -0.0538(3) 1.1004(3) 0.2776(2) 0.0622(11) Uani 1 1 d . A .
H25 H -0.1021 1.0778 0.3024 0.075 Uiso 1 1 calc R . .
C26 C -0.0762(4) 1.1900(5) 0.2201(3) 0.123(2) Uani 1 1 d . . .
H26A H -0.0291 1.2221 0.2000 0.185 Uiso 1 1 calc R A .
H26B H -0.1044 1.2524 0.2445 0.185 Uiso 1 1 calc R . .
H26C H -0.1102 1.1558 0.1771 0.185 Uiso 1 1 calc R . .
C27 C 0.0043(4) 1.1374(5) 0.3397(4) 0.118(2) Uani 1 1 d . . .
H27A H 0.0210 1.0700 0.3722 0.177 Uiso 1 1 calc R A .
H27B H -0.0186 1.1966 0.3718 0.177 Uiso 1 1 calc R . .
H27C H 0.0498 1.1705 0.3170 0.177 Uiso 1 1 calc R . .
C28 C 0.4665(4) -0.0239(6) 0.5223(5) 0.156(5) Uani 1 1 d . . .
H28A H 0.4179 -0.0269 0.4865 0.187 Uiso 1 1 calc R . .
H28B H 0.4795 -0.1048 0.5393 0.187 Uiso 1 1 calc R . .
C29 C 0.4516(5) 0.0471(6) 0.5920(5) 0.152(4) Uani 1 1 d . . .
H29A H 0.4368 0.1272 0.5748 0.182 Uiso 1 1 calc R . .
H29B H 0.5008 0.0524 0.6269 0.182 Uiso 1 1 calc R . .
C30 C 0.3881(5) -0.0021(6) 0.6371(5) 0.144(3) Uani 1 1 d . . .
H30A H 0.3387 -0.0043 0.6037 0.216 Uiso 1 1 calc R . .
H30B H 0.3820 0.0473 0.6825 0.216 Uiso 1 1 calc R . .
H30C H 0.4024 -0.0814 0.6545 0.216 Uiso 1 1 calc R . .
C1' C -0.1497(11) 0.8686(18) 0.3854(10) 0.050(5) Uani 0.25 1 d P A 2
H1' H -0.1788 0.9442 0.3800 0.060 Uiso 0.25 1 calc PR A 2
C2' C -0.210(2) 0.755(6) 0.397(4) 0.13(2) Uani 0.25 1 d P A 2
H2'1 H -0.2625 0.7727 0.3716 0.189 Uiso 0.25 1 calc PR A 2
H2'2 H -0.2144 0.7429 0.4533 0.189 Uiso 0.25 1 calc PR A 2
H2'3 H -0.1897 0.6848 0.3747 0.189 Uiso 0.25 1 calc PR A 2
C3' C -0.0879(18) 0.868(3) 0.459(3) 0.053(8) Uani 0.25 1 d P A 2
H3'1 H -0.0465 0.8114 0.4518 0.080 Uiso 0.25 1 calc PR A 2
H3'2 H -0.1140 0.8467 0.5055 0.080 Uiso 0.25 1 calc PR A 2
H3'3 H -0.0648 0.9461 0.4667 0.080 Uiso 0.25 1 calc PR A 2
C22' C -0.2189(16) 0.829(3) 0.1605(17) 0.064(9) Uani 0.40 1 d P A 2
H22' H -0.2322 0.7806 0.2055 0.077 Uiso 0.40 1 calc PR A 2
C23' C -0.2554(11) 0.772(3) 0.0834(14) 0.101(9) Uani 0.40 1 d P A 2
H23D H -0.3127 0.7746 0.0816 0.151 Uiso 0.40 1 calc PR A 2
H23E H -0.2383 0.6903 0.0815 0.151 Uiso 0.40 1 calc PR A 2
H23F H -0.2382 0.8141 0.0386 0.151 Uiso 0.40 1 calc PR A 2
C24' C -0.2523(9) 0.9466(17) 0.1683(10) 0.096(5) Uani 0.40 1 d P A 2
H24D H -0.2347 0.9785 0.2198 0.143 Uiso 0.40 1 calc PR A 2
H24E H -0.3096 0.9417 0.1626 0.143 Uiso 0.40 1 calc PR A 2
H24F H -0.2348 0.9978 0.1278 0.143 Uiso 0.40 1 calc PR A 2
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'
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
O1 Ti1 O3 98.89(11) . .
O1 Ti1 O4 98.88(12) . .
O3 Ti1 O4 112.85(11) . .
O1 Ti1 O2 93.87(10) . .
O3 Ti1 O2 121.34(11) . .
O4 Ti1 O2 121.24(10) . .
O1 Ti1 N1 174.63(10) . .
O3 Ti1 N1 84.17(10) . .
O4 Ti1 N1 83.88(10) . .
O2 Ti1 N1 80.76(9) . .
C1' O1 C1 35.1(7) . .
C1' O1 Ti1 164.5(8) . .
C1 O1 Ti1 155.0(3) . .
C18 N1 C19 117.6(3) . .
C18 N1 Ti1 127.7(2) . .
C19 N1 Ti1 114.66(18) . .
O1 C1 C3 108.2(9) . .
O1 C1 C2 108.1(8) . .
C3 C1 C2 112.4(11) . .
O1 C1 H1 109.3 . .
C3 C1 H1 109.3 . .
C2 C1 H1 109.3 . .
C4 O2 Ti1 142.58(19) . .
C22' O3 C22 10(2) . .
C22' O3 Ti1 132.4(11) . .
C22 O3 Ti1 137.1(8) . .
C25 O4 Ti1 134.5(3) . .
O2 C4 C5 120.4(3) . .
O2 C4 C9 120.1(3) . .
C5 C4 C9 119.5(3) . .
C4 C5 C6 120.4(3) . .
C4 C5 C18 121.9(3) . .
C6 C5 C18 117.8(3) . .
C7 C6 C5 121.7(3) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C6 C7 C8 116.1(3) . .
C6 C7 C14 124.4(3) . .
C8 C7 C14 119.5(3) . .
C9 C8 C7 125.3(3) . .
C9 C8 H8 117.4 . .
C7 C8 H8 117.4 . .
C8 C9 C4 116.9(3) . .
C8 C9 C10 122.1(3) . .
C4 C9 C10 121.0(3) . .
C12 C10 C9 110.0(3) . .
C12 C10 C13 107.4(3) . .
C9 C10 C13 111.8(3) . .
C12 C10 C11 111.0(3) . .
C9 C10 C11 109.3(3) . .
C13 C10 C11 107.3(3) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C10 C13 H13A 109.5 . .
C10 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C10 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C7 C14 C15 111.8(3) . .
C7 C14 C17 109.1(3) . .
C15 C14 C17 108.9(3) . .
C7 C14 C16 109.6(3) . .
C15 C14 C16 108.0(3) . .
C17 C14 C16 109.4(3) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N1 C18 C5 126.5(3) . .
N1 C18 H18 119.2(16) . .
C5 C18 H18 114.3(16) . .
N1 C19 C20 112.1(3) . .
N1 C19 C21 112.4(2) . .
C20 C19 C21 111.8(3) . .
N1 C19 H19 106.7 . .
C20 C19 H19 106.7 . .
C21 C19 H19 106.7 . .
C19 C20 C21 109.9(3) . 3_575
C19 C20 H20A 109.7 . .
C21 C20 H20A 109.7 3_575 .
C19 C20 H20B 109.7 . .
C21 C20 H20B 109.7 3_575 .
H20A C20 H20B 108.2 . .
C19 C21 C20 110.0(3) . 3_575
C19 C21 H21A 109.7 . .
C20 C21 H21A 109.7 3_575 .
C19 C21 H21B 109.7 . .
C20 C21 H21B 109.7 3_575 .
H21A C21 H21B 108.2 . .
C23 C22 O3 109.8(16) . .
C23 C22 C24 111.6(16) . .
O3 C22 C24 108.2(11) . .
C23 C22 H22 109.1 . .
O3 C22 H22 109.1 . .
C24 C22 H22 109.1 . .
O4 C25 C26 110.2(4) . .
O4 C25 C27 109.8(4) . .
C26 C25 C27 114.5(5) . .
O4 C25 H25 107.3 . .
C26 C25 H25 107.3 . .
C27 C25 H25 107.3 . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C29 C28 C28 113.5(8) . 3_656
C29 C28 H28A 108.9 . .
C28 C28 H28A 108.9 3_656 .
C29 C28 H28B 108.9 . .
C28 C28 H28B 108.9 3_656 .
H28A C28 H28B 107.7 . .
C28 C29 C30 113.5(6) . .
C28 C29 H29A 108.9 . .
C30 C29 H29A 108.9 . .
C28 C29 H29B 108.9 . .
C30 C29 H29B 108.9 . .
H29A C29 H29B 107.7 . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O1 C1' C3' 110.5(16) . .
O1 C1' C2' 105(3) . .
C3' C1' C2' 106(2) . .
O1 C1' H1' 111.6 . .
C3' C1' H1' 111.6 . .
C2' C1' H1' 111.6 . .
C1' C2' H2'1 109.5 . .
C1' C2' H2'2 109.5 . .
H2'1 C2' H2'2 109.5 . .
C1' C2' H2'3 109.5 . .
H2'1 C2' H2'3 109.5 . .
H2'2 C2' H2'3 109.5 . .
C1' C3' H3'1 109.5 . .
C1' C3' H3'2 109.5 . .
H3'1 C3' H3'2 109.5 . .
C1' C3' H3'3 109.5 . .
H3'1 C3' H3'3 109.5 . .
H3'2 C3' H3'3 109.5 . .
O3 C22' C24' 114(2) . .
O3 C22' C23' 106.8(18) . .
C24' C22' C23' 110(3) . .
O3 C22' H22' 108.7 . .
C24' C22' H22' 108.7 . .
C23' C22' H22' 108.7 . .
C22' C23' H23D 109.5 . .
C22' C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C22' C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
C22' C24' H24D 109.5 . .
C22' C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C22' C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.787(2) .
Ti1 O3 1.811(2) .
Ti1 O4 1.814(2) .
Ti1 O2 1.901(2) .
Ti1 N1 2.225(3) .
O1 C1' 1.434(17) .
O1 C1 1.436(7) .
N1 C18 1.280(4) .
N1 C19 1.487(4) .
C1 C3 1.466(19) .
C1 C2 1.455(16) .
C1 H1 1.0000 .
O2 C4 1.336(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
O3 C22' 1.35(3) .
O3 C22 1.469(14) .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
O4 C25 1.423(4) .
C4 C5 1.398(4) .
C4 C9 1.423(4) .
C5 C6 1.408(4) .
C5 C18 1.448(4) .
C6 C7 1.381(4) .
C6 H6 0.9500 .
C7 C8 1.401(4) .
C7 C14 1.527(4) .
C8 C9 1.385(4) .
C8 H8 0.9500 .
C9 C10 1.538(4) .
C10 C12 1.537(5) .
C10 C13 1.540(5) .
C10 C11 1.541(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.530(5) .
C14 C17 1.534(5) .
C14 C16 1.536(5) .
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 .
C18 H18 0.99(3) .
C19 C20 1.524(4) .
C19 C21 1.527(4) .
C19 H19 1.0000 .
C20 C21 1.534(4) 3_575
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 C20 1.534(4) 3_575
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 C23 1.45(3) .
C22 C24 1.49(2) .
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 .
C25 C26 1.453(6) .
C25 C27 1.455(6) .
C25 H25 1.0000 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.491(11) .
C28 C28 1.541(16) 3_656
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C30 1.505(10) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C1' C3' 1.58(5) .
C1' C2' 1.69(6) .
C1' H1' 1.0000 .
C2' H2'1 0.9800 .
C2' H2'2 0.9800 .
C2' H2'3 0.9800 .
C3' H3'1 0.9800 .
C3' H3'2 0.9800 .
C3' H3'3 0.9800 .
C22' C24' 1.47(3) .
C22' C23' 1.56(3) .
C22' H22' 1.0000 .
C23' H23D 0.9800 .
C23' H23E 0.9800 .
C23' H23F 0.9800 .
C24' H24D 0.9800 .
C24' H24E 0.9800 .
C24' H24F 0.9800 .
