#------------------------------------------------------------------------------
#$Date: 2016-03-23 14:43:16 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179303 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/00/4320080.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_4320080
loop_
_publ_author_name
'Edit Y. Tshuva'
'Israel Goldberg'
'Moshe Kol'
'Zeev Goldschmidt'
_publ_section_title
;
 Coordination Chemistry of Amine Bis(phenolate) Titanium Complexes: Tuning
 Complex Type and Structure by Ligand Modification
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4263
_journal_page_last               4270
_journal_paper_doi               10.1021/ic010210s
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C28 H44 N2 O4 Ti'
_chemical_formula_weight         520.55
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 102.897(10)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            4
_cell_length_a                   10.8020(10)
_cell_length_b                   23.3450(10)
_cell_length_c                   11.3840(10)
_cell_measurement_reflns_used    8448
_cell_measurement_temperature    120
_cell_measurement_theta_max      32.06
_cell_measurement_theta_min      1.93
_cell_volume                     2798.3(4)
_computing_cell_refinement       Denzo
_computing_data_collection       'Collect, Nonius B.V.'
_computing_data_reduction        Denzo
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean '56 microns'
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       '1 deg. Phi & Omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8448
_diffrn_reflns_theta_full        32.06
_diffrn_reflns_theta_max         32.06
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.340
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.979
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         8448
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.073
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1000P)²+3.3600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1710
_reflns_number_gt                7207
_reflns_number_total             8448
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010210s_1.cif
_cod_data_source_block           mk12a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+3.3600P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+3.3600P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4320080
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.62455(3) 0.149849(13) 0.77205(3) 0.01371(10) Uani 1 d . . .
O2 O 0.73096(13) 0.09358(6) 0.86615(12) 0.0174(3) Uani 1 d . . .
O3 O 0.49486(12) 0.20438(6) 0.71299(12) 0.0174(3) Uani 1 d . . .
O4 O 0.75584(12) 0.20044(6) 0.77630(13) 0.0198(3) Uani 1 d . . .
O5 O 0.60771(13) 0.11232(6) 0.63048(12) 0.0204(3) Uani 1 d . . .
N6 N 0.45066(16) 0.09619(7) 0.81154(15) 0.0216(3) Uani 1 d . . .
N7 N 0.60228(14) 0.18222(6) 0.95865(14) 0.0144(3) Uani 1 d . . .
C8 C 0.50216(18) 0.15039(8) 1.00313(18) 0.0186(3) Uani 1 d . . .
H8A H 0.4657 0.1754 1.0544 0.022 Uiso 1 calc . . .
H8B H 0.5408 0.1182 1.0516 0.022 Uiso 1 calc . . .
C9 C 0.39763(19) 0.12867(9) 0.90205(19) 0.0237(4) Uani 1 d . . .
H9A H 0.3415 0.1040 0.9348 0.028 Uiso 1 calc . . .
H9B H 0.3482 0.1608 0.8629 0.028 Uiso 1 calc . . .
C10 C 0.57660(17) 0.24566(8) 0.95202(17) 0.0172(3) Uani 1 d . . .
H10A H 0.6462 0.2645 0.9264 0.021 Uiso 1 calc . . .
H10B H 0.5766 0.2593 1.0325 0.021 Uiso 1 calc . . .
C11 C 0.45431(16) 0.26409(8) 0.86920(16) 0.0161(3) Uani 1 d . . .
C12 C 0.37656(17) 0.30485(8) 0.90572(17) 0.0176(3) Uani 1 d . . .
H12 H 0.3975 0.3181 0.9847 0.021 Uiso 1 calc . . .
C13 C 0.26813(17) 0.32638(8) 0.82746(17) 0.0179(3) Uani 1 d . . .
C14 C 0.23646(17) 0.30590(8) 0.70857(18) 0.0182(3) Uani 1 d . . .
C15 C 0.31247(17) 0.26432(8) 0.67235(16) 0.0176(3) Uani 1 d . . .
H15 H 0.2900 0.2500 0.5942 0.021 Uiso 1 calc . . .
C16 C 0.42228(16) 0.24348(8) 0.75103(16) 0.0160(3) Uani 1 d . . .
C17 C 0.18700(19) 0.37096(9) 0.8702(2) 0.0255(4) Uani 1 d . . .
H17A H 0.1175 0.3812 0.8051 0.038 Uiso 1 calc R . .
H17B H 0.2373 0.4043 0.8969 0.038 Uiso 1 calc R . .
H17C H 0.1546 0.3557 0.9357 0.038 Uiso 1 calc R . .
C18 C 0.1232(2) 0.32940(10) 0.61901(19) 0.0267(4) Uani 1 d . . .
H18A H 0.0808 0.3573 0.6579 0.040 Uiso 1 calc R . .
H18B H 0.0656 0.2987 0.5889 0.040 Uiso 1 calc R . .
H18C H 0.1512 0.3471 0.5533 0.040 Uiso 1 calc R . .
C19 C 0.72570(16) 0.17683(8) 1.04952(16) 0.0164(3) Uani 1 d . . .
H19A H 0.7161 0.1943 1.1243 0.020 Uiso 1 calc R . .
H19B H 0.7899 0.1984 1.0210 0.020 Uiso 1 calc R . .
C20 C 0.77266(16) 0.11657(8) 1.07553(16) 0.0157(3) Uani 1 d . . .
C21 C 0.81983(16) 0.09826(8) 1.19446(17) 0.0173(3) Uani 1 d . . .
H21 H 0.8146 0.1230 1.2572 0.021 Uiso 1 calc R . .
C22 C 0.87423(16) 0.04444(8) 1.22214(16) 0.0176(3) Uani 1 d . . .
C23 C 0.88001(17) 0.00689(8) 1.12750(17) 0.0182(3) Uani 1 d . . .
C24 C 0.82899(17) 0.02370(8) 1.00892(18) 0.0184(3) Uani 1 d . . .
H24 H 0.8296 -0.0020 0.9466 0.022 Uiso 1 calc R . .
C25 C 0.77673(16) 0.07849(8) 0.98126(16) 0.0160(3) Uani 1 d . . .
C26 C 0.92752(18) 0.02820(9) 1.35208(18) 0.0227(4) Uani 1 d . . .
H26A H 0.9615 -0.0099 1.3557 0.034 Uiso 1 calc R . .
H26B H 0.8612 0.0297 1.3958 0.034 Uiso 1 calc R . .
H26C H 0.9937 0.0545 1.3873 0.034 Uiso 1 calc R . .
C27 C 0.94054(19) -0.05125(9) 1.15221(19) 0.0233(4) Uani 1 d . . .
H27A H 0.9695 -0.0565 1.2376 0.035 Uiso 1 calc R . .
H27B H 1.0113 -0.0540 1.1144 0.035 Uiso 1 calc R . .
H27C H 0.8794 -0.0803 1.1205 0.035 Uiso 1 calc R . .
C28 C 0.3505(2) 0.09315(11) 0.6984(2) 0.0325(5) Uani 1 d . . .
H28A H 0.3267 0.1312 0.6703 0.049 Uiso 1 calc R . .
H28B H 0.2776 0.0735 0.7137 0.049 Uiso 1 calc R . .
H28C H 0.3825 0.0728 0.6382 0.049 Uiso 1 calc R . .
C29 C 0.4834(2) 0.03755(10) 0.8520(2) 0.0317(5) Uani 1 d . . .
H29A H 0.5183 0.0178 0.7928 0.048 Uiso 1 calc R . .
H29B H 0.4084 0.0180 0.8625 0.048 Uiso 1 calc R . .
H29C H 0.5449 0.0383 0.9272 0.048 Uiso 1 calc R . .
C30 C 0.88940(18) 0.19536(8) 0.79723(19) 0.0213(4) Uani 1 d . . .
H30 H 0.9177 0.1656 0.8579 0.026 Uiso 1 calc R . .
C31 C 0.9493(2) 0.25190(10) 0.8447(2) 0.0304(5) Uani 1 d . . .
H31A H 0.9237 0.2617 0.9177 0.046 Uiso 1 calc R . .
H31B H 0.9222 0.2813 0.7857 0.046 Uiso 1 calc R . .
H31C H 1.0401 0.2485 0.8609 0.046 Uiso 1 calc R . .
C32 C 0.9281(3) 0.17861(11) 0.6819(2) 0.0363(5) Uani 1 d . . .
H32A H 0.8895 0.1427 0.6535 0.054 Uiso 1 calc R . .
H32B H 1.0188 0.1750 0.6972 0.054 Uiso 1 calc R . .
H32C H 0.9005 0.2076 0.6219 0.054 Uiso 1 calc R . .
C33 C 0.6115(3) 0.06854(13) 0.5488(3) 0.0196(5) Uani 0.65 d P . .
H33 H 0.5283 0.0492 0.5304 0.050 Uiso 0.65 d P . .
C34 C 0.7100(3) 0.02393(11) 0.6027(2) 0.0352(5) Uani 1 d . . .
H34A H 0.6938 0.0089 0.6754 0.050 Uiso 0.65 d P . .
H34B H 0.7939 0.0426 0.6217 0.050 Uiso 0.65 d P . .
H34C H 0.7124 -0.0058 0.5461 0.050 Uiso 0.65 d P . .
C35 C 0.6369(4) 0.09473(19) 0.4325(3) 0.0303(8) Uani 0.65 d P . .
H35A H 0.5725 0.1221 0.3998 0.050 Uiso 0.65 d P . .
H35B H 0.6372 0.0648 0.3737 0.050 Uiso 0.65 d P . .
H35C H 0.7187 0.1132 0.4493 0.050 Uiso 0.65 d P . .
C33' C 0.6713(8) 0.0801(3) 0.5523(7) 0.0299(13) Uiso 0.35 d P . .
C35' C 0.5903(8) 0.0789(4) 0.4255(8) 0.0326(19) Uiso 0.35 d P . .
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
O5 Ti1 O4 104.98(7) . . ?
O5 Ti1 O3 95.14(6) . . ?
O4 Ti1 O3 94.72(6) . . ?
O5 Ti1 O2 95.45(6) . . ?
O4 Ti1 O2 93.62(6) . . ?
O3 Ti1 O2 164.36(6) . . ?
O5 Ti1 N7 164.81(6) . . ?
O4 Ti1 N7 90.21(6) . . ?
O3 Ti1 N7 83.49(6) . . ?
O2 Ti1 N7 83.27(6) . . ?
O5 Ti1 N6 89.24(6) . . ?
O4 Ti1 N6 165.72(6) . . ?
O3 Ti1 N6 82.47(6) . . ?
O2 Ti1 N6 86.20(6) . . ?
N7 Ti1 N6 75.58(6) . . ?
C25 O2 Ti1 140.70(12) . . ?
C16 O3 Ti1 141.43(12) . . ?
C30 O4 Ti1 134.66(12) . . ?
C33 O5 C33' 28.1(3) . . ?
C33 O5 Ti1 160.35(16) . . ?
C33' O5 Ti1 146.2(3) . . ?
C29 N6 C28 107.81(18) . . ?
C29 N6 C9 111.17(17) . . ?
C28 N6 C9 107.75(17) . . ?
C29 N6 Ti1 113.98(13) . . ?
C28 N6 Ti1 108.27(13) . . ?
C9 N6 Ti1 107.66(11) . . ?
C8 N7 C19 108.94(14) . . ?
C8 N7 C10 111.58(14) . . ?
C19 N7 C10 104.05(13) . . ?
C8 N7 Ti1 112.36(11) . . ?
C19 N7 Ti1 110.29(11) . . ?
C10 N7 Ti1 109.30(11) . . ?
N7 C8 C9 112.62(16) . . ?
N7 C8 H8A 109.0 . . ?
C9 C8 H8A 108.8 . . ?
N7 C8 H8B 109.2 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 108.0 . . ?
N6 C9 C8 111.10(16) . . ?
N6 C9 H9A 109.4 . . ?
C8 C9 H9A 109.1 . . ?
N6 C9 H9B 109.7 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.0 . . ?
N7 C10 C11 116.04(15) . . ?
N7 C10 H10A 108.2 . . ?
C11 C10 H10A 108.2 . . ?
N7 C10 H10B 108.2 . . ?
C11 C10 H10B 108.4 . . ?
H10A C10 H10B 107.5 . . ?
C12 C11 C16 119.10(16) . . ?
C12 C11 C10 120.80(16) . . ?
C16 C11 C10 119.93(16) . . ?
C11 C12 C13 122.07(17) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C14 118.78(17) . . ?
C12 C13 C17 120.47(17) . . ?
C14 C13 C17 120.76(16) . . ?
C15 C14 C13 119.36(16) . . ?
C15 C14 C18 119.72(18) . . ?
C13 C14 C18 120.90(17) . . ?
C14 C15 C16 121.51(17) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.2 . . ?
O3 C16 C11 120.65(16) . . ?
O3 C16 C15 120.19(16) . . ?
C11 C16 C15 119.16(16) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.4 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.2 . . ?
C14 C18 H18B 109.7 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 C20 115.08(14) . . ?
N7 C19 H19A 108.5 . . ?
C20 C19 H19A 108.4 . . ?
N7 C19 H19B 108.6 . . ?
C20 C19 H19B 108.6 . . ?
H19A C19 H19B 107.5 . . ?
C25 C20 C21 118.63(16) . . ?
C25 C20 C19 120.65(16) . . ?
C21 C20 C19 120.63(16) . . ?
C22 C21 C20 122.49(17) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.9 . . ?
C21 C22 C23 118.64(16) . . ?
C21 C22 C26 119.81(17) . . ?
C23 C22 C26 121.54(17) . . ?
C22 C23 C24 119.47(17) . . ?
C22 C23 C27 120.82(17) . . ?
C24 C23 C27 119.71(18) . . ?
C25 C24 C23 121.66(18) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
O2 C25 C24 120.02(17) . . ?
O2 C25 C20 120.94(16) . . ?
C24 C25 C20 119.04(17) . . ?
C22 C26 H26A 109.6 . . ?
C22 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.4 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.4 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N6 C28 H28A 109.5 . . ?
N6 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N6 C28 H28C 109.4 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N6 C29 H29A 109.5 . . ?
N6 C29 H29B 109.4 . . ?
H29A C29 H29B 109.5 . . ?
N6 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O4 C30 C31 109.00(17) . . ?
O4 C30 C32 110.12(18) . . ?
C31 C30 C32 110.81(19) . . ?
O4 C30 H30 108.9 . . ?
C31 C30 H30 108.9 . . ?
C32 C30 H30 109.0 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.3 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.3 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.6 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33' C33 O5 80.9(7) . . ?
C33' C33 C35' 86.2(8) . . ?
O5 C33 C35' 121.7(4) . . ?
C33' C33 C34 71.5(7) . . ?
O5 C33 C34 110.9(2) . . ?
C35' C33 C34 118.0(4) . . ?
C33' C33 C35 63.4(7) . . ?
O5 C33 C35 108.8(3) . . ?
C35' C33 C35 23.6(3) . . ?
C34 C33 C35 112.2(3) . . ?
C33' C33 H33 170.1 . . ?
O5 C33 H33 108.4 . . ?
C35' C33 H33 85.9 . . ?
C34 C33 H33 107.2 . . ?
C35 C33 H33 109.2 . . ?
C33' C34 C33 26.9(3) . . ?
C33' C34 H34A 125.7 . . ?
C33 C34 H34A 111.0 . . ?
C33' C34 H34B 81.8 . . ?
C33 C34 H34B 108.2 . . ?
H34A C34 H34B 108.1 . . ?
C33' C34 H34C 116.1 . . ?
C33 C34 H34C 110.5 . . ?
H34A C34 H34C 110.9 . . ?
H34B C34 H34C 108.1 . . ?
C35' C35 C33' 90.7(11) . . ?
C35' C35 C33 64.9(10) . . ?
C33' C35 C33 26.8(3) . . ?
C35' C35 H35A 81.2 . . ?
C33' C35 H35A 124.4 . . ?
C33 C35 H35A 110.3 . . ?
C35' C35 H35B 66.7 . . ?
C33' C35 H35B 117.7 . . ?
C33 C35 H35B 109.7 . . ?
H35A C35 H35B 109.1 . . ?
C35' C35 H35C 169.3 . . ?
C33' C35 H35C 83.2 . . ?
C33 C35 H35C 109.8 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 108.4 . . ?
C33 C33' C35 89.8(8) . . ?
C33 C33' O5 71.0(6) . . ?
C35 C33' O5 114.8(5) . . ?
C33 C33' C34 81.6(7) . . ?
C35 C33' C34 127.3(6) . . ?
O5 C33' C34 111.1(5) . . ?
C33 C33' C35' 66.6(7) . . ?
C35 C33' C35' 24.0(3) . . ?
O5 C33' C35' 110.0(6) . . ?
C34 C33' C35' 114.4(6) . . ?
C35 C35' C33 91.5(10) . . ?
C35 C35' C33' 65.3(9) . . ?
C33 C35' C33' 27.2(3) . . ?
C35 C35' H35A 63.6 . . ?
C33 C35' H35A 115.1 . . ?
C33' C35' H35A 106.1 . . ?
C35 C35' H35B 75.4 . . ?
C33 C35' H35B 126.4 . . ?
C33' C35' H35B 109.5 . . ?
H35A C35' H35B 104.9 . . ?
C35 C35' H35C 6.6 . . ?
C33 C35' H35C 88.5 . . ?
C33' C35' H35C 61.7 . . ?
H35A C35' H35C 70.1 . . ?
H35B C35' H35C 72.7 . . ?
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 O5 1.8075(14) . ?
Ti1 O4 1.8378(14) . ?
Ti1 O3 1.9013(13) . ?
Ti1 O2 1.9091(13) . ?
Ti1 N7 2.3173(16) . ?
Ti1 N6 2.3825(17) . ?
O2 C25 1.340(2) . ?
O3 C16 1.337(2) . ?
O4 C30 1.414(2) . ?
O5 C33 1.389(3) . ?
O5 C33' 1.450(7) . ?
N6 C29 1.462(3) . ?
N6 C28 1.487(3) . ?
N6 C9 1.493(3) . ?
N7 C8 1.491(2) . ?
N7 C19 1.499(2) . ?
N7 C10 1.505(2) . ?
C8 C9 1.509(3) . ?
C8 H8A 0.9709 . ?
C8 H8B 0.9673 . ?
C9 H9A 0.9724 . ?
C9 H9B 0.9675 . ?
C10 C11 1.504(2) . ?
C10 H10A 0.9689 . ?
C10 H10B 0.9693 . ?
C11 C12 1.393(3) . ?
C11 C16 1.397(3) . ?
C12 C13 1.397(2) . ?
C12 H12 0.9305 . ?
C13 C14 1.404(3) . ?
C13 C17 1.509(3) . ?
C14 C15 1.392(3) . ?
C14 C18 1.510(3) . ?
C15 C16 1.404(2) . ?
C15 H15 0.9295 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.502(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C25 1.402(3) . ?
C20 C21 1.403(2) . ?
C21 C22 1.393(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.401(3) . ?
C22 C26 1.511(3) . ?
C23 C24 1.396(3) . ?
C23 C27 1.506(3) . ?
C24 C25 1.405(2) . ?
C24 H24 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.516(3) . ?
C30 C32 1.516(3) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C33' 0.693(8) . ?
C33 C35' 1.392(9) . ?
C33 C34 1.517(4) . ?
C33 C35 1.537(5) . ?
C33 H33 0.9859 . ?
C34 C33' 1.454(7) . ?
C34 H34A 0.9510 . ?
C34 H34B 0.9853 . ?
C34 H34C 0.9518 . ?
C35 C35' 0.615(8) . ?
C35 C33' 1.374(8) . ?
C35 H35A 0.9560 . ?
C35 H35B 0.9689 . ?
C35 H35C 0.9636 . ?
C33' C35' 1.513(11) . ?
C35' H35A 1.0551 . ?
C35' H35B 0.9199 . ?
C35' H35C 1.5724 . ?
