#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:37:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179854 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/50/7015024.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_7015024
loop_
_publ_author_name
'Hancock, Stuart L.'
'Mahon, Mary F.'
'Jones, Matthew D.'
_publ_section_title
;
 Crystallographic characterisation of Ti(iv) piperazine complexes and
 their exploitation for the ring opening polymerisation of rac-lactide.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2033
_journal_page_last               2037
_journal_paper_doi               10.1039/c0dt01542c
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C62 H116 N2 O8 Ti2'
_chemical_formula_weight         1113.37
_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                115.990(5)
_cell_angle_beta                 109.683(5)
_cell_angle_gamma                91.805(5)
_cell_formula_units_Z            1
_cell_length_a                   11.0450(10)
_cell_length_b                   13.2550(11)
_cell_length_c                   13.9140(14)
_cell_measurement_reflns_used    26403
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.51
_cell_volume                     1685.0(3)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33515
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         4.09
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             610
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         7641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0903
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0875P)²+0.9724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1504
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                5497
_reflns_number_total             7641
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01542C.TXT
_cod_data_source_block           Ti2(5)(OiPr)6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7015024
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 0.02161(4) 0.29689(4) 0.72115(3) 0.03219(14) Uani 1 1 d . . .
O1 O 0.03355(18) 0.22676(16) 0.58345(14) 0.0455(4) Uani 1 1 d . . .
N1 N 0.01965(17) 0.39386(15) 0.90856(15) 0.0292(4) Uani 1 1 d . . .
C1 C 0.0731(4) 0.1658(4) 0.4918(3) 0.0876(14) Uani 1 1 d . . .
H1 H 0.1336 0.1225 0.5221 0.105 Uiso 1 1 calc R . .
O2 O -0.13497(16) 0.21554(15) 0.68861(14) 0.0429(4) Uani 1 1 d . . .
C2 C -0.0300(4) 0.0748(4) 0.3913(3) 0.0920(14) Uani 1 1 d . . .
H2A H -0.0660 0.0242 0.4140 0.138 Uiso 1 1 calc R . .
H2B H 0.0057 0.0305 0.3335 0.138 Uiso 1 1 calc R . .
H2C H -0.1000 0.1077 0.3578 0.138 Uiso 1 1 calc R . .
O3 O 0.01970(18) 0.44062(15) 0.73493(14) 0.0421(4) Uani 1 1 d . . .
C3 C 0.1608(4) 0.2392(3) 0.4793(4) 0.0801(11) Uani 1 1 d . . .
H3A H 0.1909 0.1917 0.4184 0.120 Uiso 1 1 calc R . .
H3B H 0.2368 0.2827 0.5530 0.120 Uiso 1 1 calc R . .
H3C H 0.1137 0.2925 0.4582 0.120 Uiso 1 1 calc R . .
O4 O 0.17263(16) 0.26430(15) 0.80370(13) 0.0389(4) Uani 1 1 d . . .
C4 C -0.2447(3) 0.1323(2) 0.5923(2) 0.0503(7) Uani 1 1 d . . .
H4 H -0.2163 0.0878 0.5273 0.060 Uiso 1 1 calc R . .
C5 C -0.3492(3) 0.1918(4) 0.5532(3) 0.0766(10) Uani 1 1 d . . .
H5A H -0.3771 0.2363 0.6167 0.115 Uiso 1 1 calc R . .
H5B H -0.4249 0.1345 0.4861 0.115 Uiso 1 1 calc R . .
H5C H -0.3138 0.2435 0.5313 0.115 Uiso 1 1 calc R . .
C6 C -0.2938(4) 0.0514(3) 0.6266(4) 0.0748(10) Uani 1 1 d . . .
H6A H -0.2218 0.0178 0.6558 0.112 Uiso 1 1 calc R . .
H6B H -0.3654 -0.0099 0.5588 0.112 Uiso 1 1 calc R . .
H6C H -0.3263 0.0935 0.6874 0.112 Uiso 1 1 calc R . .
C7 C 0.0206(3) 0.4931(2) 0.6654(2) 0.0438(6) Uani 1 1 d . . .
H7 H 0.0775 0.4585 0.6220 0.053 Uiso 1 1 calc R . .
C8 C -0.1147(4) 0.4713(4) 0.5802(3) 0.0829(12) Uani 1 1 d . . .
H8A H -0.1491 0.3883 0.5312 0.124 Uiso 1 1 calc R . .
H8B H -0.1130 0.5063 0.5314 0.124 Uiso 1 1 calc R . .
H8C H -0.1715 0.5049 0.6216 0.124 Uiso 1 1 calc R . .
C9 C 0.0785(5) 0.6190(3) 0.7430(3) 0.0886(13) Uani 1 1 d . . .
H9A H 0.0226 0.6543 0.7849 0.133 Uiso 1 1 calc R . .
H9B H 0.0839 0.6552 0.6961 0.133 Uiso 1 1 calc R . .
H9C H 0.1669 0.6298 0.7989 0.133 Uiso 1 1 calc R . .
C10 C 0.2443(2) 0.27637(19) 0.91031(19) 0.0331(5) Uani 1 1 d . . .
C11 C 0.3785(2) 0.2726(2) 0.9433(2) 0.0374(5) Uani 1 1 d . . .
C12 C 0.4434(2) 0.2835(2) 1.0533(2) 0.0422(6) Uani 1 1 d . . .
H12 H 0.5341 0.2810 1.0769 0.051 Uiso 1 1 calc R . .
C13 C 0.3841(3) 0.2980(2) 1.1310(2) 0.0416(6) Uani 1 1 d . . .
C14 C 0.2526(2) 0.3055(2) 1.0963(2) 0.0379(5) Uani 1 1 d . . .
H14 H 0.2098 0.3180 1.1481 0.046 Uiso 1 1 calc R . .
C15 C 0.1823(2) 0.29506(19) 0.98747(19) 0.0330(5) Uani 1 1 d . . .
C16 C 0.4504(3) 0.2592(3) 0.8619(2) 0.0497(7) Uani 1 1 d . . .
C17 C 0.4394(4) 0.3606(4) 0.8307(4) 0.0786(11) Uani 1 1 d . . .
H17A H 0.3467 0.3568 0.7885 0.118 Uiso 1 1 calc R . .
H17B H 0.4885 0.3536 0.7818 0.118 Uiso 1 1 calc R . .
H17C H 0.4762 0.4342 0.9023 0.118 Uiso 1 1 calc R . .
C18 C 0.5989(3) 0.2667(3) 0.9212(3) 0.0628(8) Uani 1 1 d . . .
H18A H 0.6376 0.3400 0.9930 0.094 Uiso 1 1 calc R . .
H18B H 0.6423 0.2617 0.8687 0.094 Uiso 1 1 calc R . .
H18C H 0.6112 0.2033 0.9394 0.094 Uiso 1 1 calc R . .
C19 C 0.3917(3) 0.1457(3) 0.7508(2) 0.0585(8) Uani 1 1 d . . .
H19A H 0.2971 0.1421 0.7123 0.070 Uiso 1 1 calc R . .
H19B H 0.4346 0.1433 0.6980 0.070 Uiso 1 1 calc R . .
C20 C 0.4053(4) 0.0442(3) 0.7672(3) 0.0759(10) Uani 1 1 d . . .
H20A H 0.4987 0.0423 0.7976 0.114 Uiso 1 1 calc R . .
H20B H 0.3591 -0.0252 0.6926 0.114 Uiso 1 1 calc R . .
H20C H 0.3671 0.0474 0.8225 0.114 Uiso 1 1 calc R . .
C21 C 0.4641(3) 0.3127(3) 1.2526(2) 0.0552(7) Uani 1 1 d . . .
C22 C 0.5643(4) 0.2353(4) 1.2471(3) 0.0888(13) Uani 1 1 d . . .
H22A H 0.5182 0.1550 1.1948 0.133 Uiso 1 1 calc R . .
H22B H 0.6138 0.2454 1.3249 0.133 Uiso 1 1 calc R . .
H22C H 0.6251 0.2561 1.2180 0.133 Uiso 1 1 calc R . .
C23 C 0.5461(3) 0.4398(3) 1.3317(3) 0.0716(10) Uani 1 1 d . . .
H23A H 0.6033 0.4477 1.4079 0.086 Uiso 1 1 calc R . .
H23B H 0.6043 0.4530 1.2958 0.086 Uiso 1 1 calc R . .
C24 C 0.4705(4) 0.5303(3) 1.3524(3) 0.0737(10) Uani 1 1 d . . .
H24A H 0.4107 0.5223 1.2779 0.111 Uiso 1 1 calc R . .
H24B H 0.5308 0.6056 1.3977 0.111 Uiso 1 1 calc R . .
H24C H 0.4192 0.5237 1.3956 0.111 Uiso 1 1 calc R . .
C25 C 0.3756(4) 0.2848(4) 1.3058(3) 0.0733(10) Uani 1 1 d . . .
H25A H 0.3143 0.3368 1.3138 0.110 Uiso 1 1 calc R . .
H25B H 0.4301 0.2943 1.3825 0.110 Uiso 1 1 calc R . .
H25C H 0.3259 0.2053 1.2553 0.110 Uiso 1 1 calc R . .
C26 C 0.0419(2) 0.3097(2) 0.9546(2) 0.0327(5) Uani 1 1 d . . .
H26A H -0.0172 0.2343 0.8948 0.039 Uiso 1 1 calc R . .
H26B H 0.0192 0.3365 1.0236 0.039 Uiso 1 1 calc R . .
C27 C 0.1204(2) 0.50355(19) 0.98455(19) 0.0311(5) Uani 1 1 d . . .
H27A H 0.1106 0.5492 0.9430 0.037 Uiso 1 1 calc R . .
H27B H 0.2090 0.4855 0.9985 0.037 Uiso 1 1 calc R . .
C28 C -0.1113(2) 0.4238(2) 0.89920(19) 0.0316(5) Uani 1 1 d . . .
H28A H -0.1793 0.3520 0.8557 0.038 Uiso 1 1 calc R . .
H28B H -0.1312 0.4659 0.8539 0.038 Uiso 1 1 calc R . .
C29 C 0.7494(5) 0.0450(4) 0.0567(5) 0.1032(15) Uani 1 1 d . . .
H29A H 0.7251 -0.0335 0.0423 0.155 Uiso 1 1 calc R . .
H29B H 0.6697 0.0723 0.0304 0.155 Uiso 1 1 calc R . .
H29C H 0.7991 0.0953 0.1400 0.155 Uiso 1 1 calc R . .
C30 C 0.8325(5) 0.0466(4) -0.0082(5) 0.1014(14) Uani 1 1 d . . .
H30A H 0.8556 0.1256 0.0047 0.122 Uiso 1 1 calc R . .
H30B H 0.7826 -0.0040 -0.0925 0.122 Uiso 1 1 calc R . .
C31 C 0.9581(5) 0.0053(4) 0.0331(5) 0.1001(14) Uani 1 1 d . . .
H31A H 1.0100 0.0598 0.1160 0.120 Uiso 1 1 calc R . .
H31B H 0.9335 -0.0703 0.0270 0.120 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'
O O 0.0106 0.0060 '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'
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
O1 Ti1 O2 100.54(8) . . ?
O1 Ti1 O3 98.72(8) . . ?
O2 Ti1 O3 115.42(9) . . ?
O1 Ti1 O4 96.88(8) . . ?
O2 Ti1 O4 116.82(8) . . ?
O3 Ti1 O4 121.04(8) . . ?
O1 Ti1 N1 176.55(7) . . ?
O2 Ti1 N1 82.70(7) . . ?
O3 Ti1 N1 80.85(7) . . ?
O4 Ti1 N1 80.49(6) . . ?
C1 O1 Ti1 164.9(2) . . ?
C28 N1 C27 107.10(16) . . ?
C28 N1 C26 110.64(17) . . ?
C27 N1 C26 112.64(17) . . ?
C28 N1 Ti1 109.11(12) . . ?
C27 N1 Ti1 112.24(13) . . ?
C26 N1 Ti1 105.11(13) . . ?
O1 C1 C2 113.3(3) . . ?
O1 C1 C3 112.9(3) . . ?
C2 C1 C3 120.7(4) . . ?
O1 C1 H1 102.2 . . ?
C2 C1 H1 102.2 . . ?
C3 C1 H1 102.2 . . ?
C4 O2 Ti1 140.23(16) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C7 O3 Ti1 136.36(16) . . ?
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 . . ?
C10 O4 Ti1 142.79(15) . . ?
O2 C4 C6 109.0(3) . . ?
O2 C4 C5 109.3(2) . . ?
C6 C4 C5 111.8(3) . . ?
O2 C4 H4 108.9 . . ?
C6 C4 H4 108.9 . . ?
C5 C4 H4 108.9 . . ?
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 . . ?
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 . . ?
O3 C7 C8 110.0(2) . . ?
O3 C7 C9 108.9(2) . . ?
C8 C7 C9 112.0(3) . . ?
O3 C7 H7 108.6 . . ?
C8 C7 H7 108.6 . . ?
C9 C7 H7 108.6 . . ?
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 . . ?
O4 C10 C15 118.5(2) . . ?
O4 C10 C11 120.8(2) . . ?
C15 C10 C11 120.7(2) . . ?
C12 C11 C10 116.8(2) . . ?
C12 C11 C16 121.9(2) . . ?
C10 C11 C16 121.3(2) . . ?
C11 C12 C13 124.2(2) . . ?
C11 C12 H12 117.9 . . ?
C13 C12 H12 117.9 . . ?
C14 C13 C12 116.9(2) . . ?
C14 C13 C21 122.1(2) . . ?
C12 C13 C21 120.9(2) . . ?
C13 C14 C15 121.6(2) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C10 119.7(2) . . ?
C14 C15 C26 120.4(2) . . ?
C10 C15 C26 119.8(2) . . ?
C19 C16 C11 111.0(2) . . ?
C19 C16 C18 109.0(2) . . ?
C11 C16 C18 111.5(2) . . ?
C19 C16 C17 109.1(3) . . ?
C11 C16 C17 109.8(2) . . ?
C18 C16 C17 106.3(3) . . ?
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 . . ?
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 . . ?
C20 C19 C16 114.5(3) . . ?
C20 C19 H19A 108.6 . . ?
C16 C19 H19A 108.6 . . ?
C20 C19 H19B 108.6 . . ?
C16 C19 H19B 108.6 . . ?
H19A C19 H19B 107.6 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 108.9(3) . . ?
C25 C21 C13 112.0(3) . . ?
C22 C21 C13 110.6(2) . . ?
C25 C21 C23 111.0(3) . . ?
C22 C21 C23 106.3(3) . . ?
C13 C21 C23 108.0(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C21 116.4(3) . . ?
C24 C23 H23A 108.2 . . ?
C21 C23 H23A 108.2 . . ?
C24 C23 H23B 108.2 . . ?
C21 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 C15 112.13(18) . . ?
N1 C26 H26A 109.2 . . ?
C15 C26 H26A 109.2 . . ?
N1 C26 H26B 109.2 . . ?
C15 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
N1 C27 C28 114.03(18) . 2_567 ?
N1 C27 H27A 108.7 . . ?
C28 C27 H27A 108.7 2_567 . ?
N1 C27 H27B 108.7 . . ?
C28 C27 H27B 108.7 2_567 . ?
H27A C27 H27B 107.6 . . ?
N1 C28 C27 113.95(17) . 2_567 ?
N1 C28 H28A 108.8 . . ?
C27 C28 H28A 108.8 2_567 . ?
N1 C28 H28B 108.8 . . ?
C27 C28 H28B 108.8 2_567 . ?
H28A C28 H28B 107.7 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C29 C30 C31 109.9(4) . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30B 109.7 . . ?
C31 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C31 C31 C30 114.0(6) 2_755 . ?
C31 C31 H31A 108.8 2_755 . ?
C30 C31 H31A 108.8 . . ?
C31 C31 H31B 108.8 2_755 . ?
C30 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
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 O1 1.7803(17) . ?
Ti1 O2 1.8127(17) . ?
Ti1 O3 1.8308(17) . ?
Ti1 O4 1.8649(16) . ?
Ti1 N1 2.3567(18) . ?
O1 C1 1.401(3) . ?
N1 C28 1.491(3) . ?
N1 C27 1.493(3) . ?
N1 C26 1.501(3) . ?
C1 C2 1.439(5) . ?
C1 C3 1.454(5) . ?
C1 H1 1.0000 . ?
O2 C4 1.417(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
O3 C7 1.421(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
O4 C10 1.358(3) . ?
C4 C6 1.502(5) . ?
C4 C5 1.504(5) . ?
C4 H4 1.0000 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.484(4) . ?
C7 C9 1.499(5) . ?
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 . ?
C10 C15 1.398(3) . ?
C10 C11 1.406(3) . ?
C11 C12 1.392(3) . ?
C11 C16 1.544(3) . ?
C12 C13 1.392(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(4) . ?
C13 C21 1.541(3) . ?
C14 C15 1.390(3) . ?
C14 H14 0.9500 . ?
C15 C26 1.507(3) . ?
C16 C19 1.515(4) . ?
C16 C18 1.546(4) . ?
C16 C17 1.580(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.464(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.531(5) . ?
C21 C22 1.530(4) . ?
C21 C23 1.575(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.464(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.518(3) 2_567 ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C27 1.518(3) 2_567 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.494(6) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.530(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C31 1.481(9) 2_755 ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
