#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179873 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/69/7016936.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_7016936
loop_
_publ_author_name
'Meker, Sigalit'
'Manna, Cesar M.'
'Peri, Dani'
'Tshuva, Edit Y.'
_publ_section_title
;
 Major impact of N-methylation on cytotoxicity and hydrolysis of salan
 Ti(IV) complexes: sterics and electronics are intertwined.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9802
_journal_page_last               9809
_journal_paper_doi               10.1039/c1dt11108f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C42 H56 N4 O6 Ti2, C4 H8 O'
_chemical_formula_sum            'C46 H64 N4 O7 Ti2'
_chemical_formula_weight         880.81
_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                66.685(2)
_cell_angle_beta                 84.776(3)
_cell_angle_gamma                83.530(3)
_cell_formula_units_Z            1
_cell_length_a                   6.9826(10)
_cell_length_b                   12.7055(18)
_cell_length_c                   14.613(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1181.4(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13613
_diffrn_reflns_theta_full        28.01
_diffrn_reflns_theta_max         28.01
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shapeless
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         5470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0507
_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)+(0.0824P)²+0.9986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1556
_reflns_number_gt                5301
_reflns_number_total             5470
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt11108f.txt
_cod_data_source_block           L22Ti2(m-O)2
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016936
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
C1 C 0.3420(3) 0.4324(2) 0.79853(16) 0.0250(4) Uani 1 1 d .
C2 C 0.2991(3) 0.3604(2) 0.89816(17) 0.0298(5) Uani 1 1 d .
H2 H 0.2948 0.2821 0.9148 0.036 Uiso 1 1 calc R
C3 C 0.2628(3) 0.4037(2) 0.97285(17) 0.0336(5) Uani 1 1 d .
C4 C 0.2672(3) 0.5218(2) 0.94849(19) 0.0346(5) Uani 1 1 d .
C5 C 0.3096(3) 0.5925(2) 0.84946(18) 0.0312(5) Uani 1 1 d .
H5 H 0.3129 0.6709 0.8329 0.037 Uiso 1 1 calc R
C6 C 0.3473(3) 0.5504(2) 0.77415(17) 0.0267(4) Uani 1 1 d .
C7 C 0.4010(3) 0.62881(19) 0.66902(17) 0.0268(4) Uani 1 1 d .
H7A H 0.2935 0.6412 0.6273 0.032 Uiso 1 1 calc R
H7B H 0.4267 0.7027 0.6680 0.032 Uiso 1 1 calc R
C8 C 0.7489(3) 0.5588(2) 0.68538(17) 0.0284(5) Uani 1 1 d .
H8A H 0.7136 0.5268 0.7562 0.034 Uiso 1 1 calc R
H8B H 0.8039 0.6311 0.6698 0.034 Uiso 1 1 calc R
C9 C 0.8965(3) 0.4766(2) 0.66026(19) 0.0311(5) Uani 1 1 d .
H9A H 0.9438 0.5127 0.5914 0.037 Uiso 1 1 calc R
H9B H 1.0050 0.4585 0.7024 0.037 Uiso 1 1 calc R
C10 C 0.6740(3) 0.19182(19) 0.60796(17) 0.0283(5) Uani 1 1 d .
C11 C 0.6236(4) 0.0916(2) 0.60359(18) 0.0319(5) Uani 1 1 d .
H11 H 0.4975 0.0880 0.5900 0.038 Uiso 1 1 calc R
C12 C 0.7548(4) -0.0038(2) 0.61871(19) 0.0359(5) Uani 1 1 d .
C13 C 0.9449(4) 0.0005(2) 0.6389(2) 0.0416(6) Uani 1 1 d .
C14 C 0.9973(4) 0.1022(2) 0.6405(2) 0.0378(6) Uani 1 1 d .
H14 H 1.1245 0.1058 0.6526 0.045 Uiso 1 1 calc R
C15 C 0.8675(3) 0.1995(2) 0.62480(18) 0.0309(5) Uani 1 1 d .
C16 C 0.9401(3) 0.3093(2) 0.62040(18) 0.0310(5) Uani 1 1 d .
H16A H 1.0663 0.2915 0.6483 0.037 Uiso 1 1 calc R
H16B H 0.9551 0.3616 0.5511 0.037 Uiso 1 1 calc R
C17 C 0.2227(4) 0.3225(3) 1.07929(19) 0.0450(7) Uani 1 1 d .
H17A H 0.2131 0.2468 1.0814 0.068 Uiso 1 1 calc R
H17B H 0.1036 0.3487 1.1049 0.068 Uiso 1 1 calc R
H17C H 0.3259 0.3205 1.1192 0.068 Uiso 1 1 calc R
C18 C 0.2354(4) 0.5726(3) 1.0270(2) 0.0435(6) Uani 1 1 d .
H18A H 0.3428 0.5479 1.0693 0.065 Uiso 1 1 calc R
H18B H 0.1191 0.5472 1.0663 0.065 Uiso 1 1 calc R
H18C H 0.2241 0.6550 0.9950 0.065 Uiso 1 1 calc R
C19 C 0.6918(5) -0.1113(3) 0.6146(3) 0.0540(8) Uani 1 1 d .
H19A H 0.5574 -0.1000 0.6010 0.081 Uiso 1 1 calc R
H19B H 0.7117 -0.1744 0.6775 0.081 Uiso 1 1 calc R
H19C H 0.7661 -0.1282 0.5628 0.081 Uiso 1 1 calc R
C20 C 1.0925(5) -0.1017(3) 0.6567(3) 0.0565(8) Uani 1 1 d .
H20A H 1.2148 -0.0824 0.6679 0.085 Uiso 1 1 calc R
H20B H 1.1050 -0.1215 0.5993 0.085 Uiso 1 1 calc R
H20C H 1.0510 -0.1660 0.7141 0.085 Uiso 1 1 calc R
C21 C 0.7987(4) 0.2932(2) 0.78241(17) 0.0343(5) Uani 1 1 d .
H21A H 0.9259 0.2749 0.8074 0.051 Uiso 1 1 calc R
H21B H 0.7441 0.2235 0.7913 0.051 Uiso 1 1 calc R
H21C H 0.7189 0.3322 0.8182 0.051 Uiso 1 1 calc R
N1 N 0.5744(3) 0.57952(16) 0.62782(14) 0.0235(4) Uani 1 1 d .
H1N H 0.596(4) 0.630(3) 0.567(2) 0.033(7) Uiso 1 1 d .
N2 N 0.8098(3) 0.36819(15) 0.67529(13) 0.0238(4) Uani 1 1 d .
O1 O 0.3239(2) 0.49958(12) 0.51925(10) 0.0215(3) Uani 1 1 d .
O2 O 0.3813(2) 0.38754(13) 0.72904(11) 0.0242(3) Uani 1 1 d .
O3 O 0.5382(2) 0.28072(13) 0.59302(12) 0.0267(3) Uani 1 1 d .
Ti1 Ti 0.51325(5) 0.42634(3) 0.60112(2) 0.01877(13) Uani 1 1 d .
O4 O 0.3588(17) 0.8895(8) 0.8717(9) 0.147(4) Uani 0.50 1 d P
C22 C 0.1902(19) 0.9187(9) 0.9160(10) 0.105(4) Uani 0.50 1 d P
H22A H 0.1801 0.8693 0.9863 0.126 Uiso 0.50 1 calc PR
H22B H 0.0791 0.9117 0.8841 0.126 Uiso 0.50 1 calc PR
C23 C 0.2014(13) 1.0360(7) 0.9028(7) 0.074(2) Uani 0.50 1 d P
H23A H 0.0987 1.0856 0.8624 0.089 Uiso 0.50 1 calc PR
H23B H 0.1915 1.0432 0.9668 0.089 Uiso 0.50 1 calc PR
C24 C 0.3838(12) 1.0650(6) 0.8541(6) 0.0629(18) Uani 0.50 1 d P
H24A H 0.3698 1.1131 0.7841 0.075 Uiso 0.50 1 calc PR
H24B H 0.4475 1.1065 0.8843 0.075 Uiso 0.50 1 calc PR
C25 C 0.4882(17) 0.9635(9) 0.8649(6) 0.089(3) Uani 0.50 1 d P
H25A H 0.5775 0.9736 0.8078 0.107 Uiso 0.50 1 calc PR
H25B H 0.5610 0.9352 0.9246 0.107 Uiso 0.50 1 calc PR
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
O2 C1 C6 121.15(19) . .
O2 C1 C2 120.0(2) . .
C6 C1 C2 118.8(2) . .
C3 C2 C1 121.6(2) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C2 C3 C4 119.7(2) . .
C2 C3 C17 119.6(3) . .
C4 C3 C17 120.7(2) . .
C5 C4 C3 118.3(2) . .
C5 C4 C18 119.8(3) . .
C3 C4 C18 121.9(2) . .
C4 C5 C6 122.6(2) . .
C4 C5 H5 118.7 . .
C6 C5 H5 118.7 . .
C5 C6 C1 119.0(2) . .
C5 C6 C7 121.0(2) . .
C1 C6 C7 119.99(19) . .
N1 C7 C6 111.42(18) . .
N1 C7 H7A 109.3 . .
C6 C7 H7A 109.3 . .
N1 C7 H7B 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
N1 C8 C9 110.31(18) . .
N1 C8 H8A 109.6 . .
C9 C8 H8A 109.6 . .
N1 C8 H8B 109.6 . .
C9 C8 H8B 109.6 . .
H8A C8 H8B 108.1 . .
N2 C9 C8 110.62(18) . .
N2 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.1 . .
O3 C10 C11 119.0(2) . .
O3 C10 C15 121.9(2) . .
C11 C10 C15 119.1(2) . .
C10 C11 C12 122.4(2) . .
C10 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C11 C12 C13 119.4(2) . .
C11 C12 C19 120.3(3) . .
C13 C12 C19 120.4(2) . .
C14 C13 C12 118.4(2) . .
C14 C13 C20 120.4(3) . .
C12 C13 C20 121.2(3) . .
C13 C14 C15 123.0(3) . .
C13 C14 H14 118.5 . .
C15 C14 H14 118.5 . .
C14 C15 C10 117.6(2) . .
C14 C15 C16 119.5(2) . .
C10 C15 C16 122.8(2) . .
N2 C16 C15 113.43(19) . .
N2 C16 H16A 108.9 . .
C15 C16 H16A 108.9 . .
N2 C16 H16B 108.9 . .
C15 C16 H16B 108.9 . .
H16A C16 H16B 107.7 . .
C3 C17 H17A 109.5 . .
C3 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C3 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C4 C18 H18A 109.5 . .
C4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C12 C19 H19A 109.5 . .
C12 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C12 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C13 C20 H20A 109.5 . .
C13 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C13 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
N2 C21 H21A 109.5 . .
N2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C8 N1 C7 113.83(17) . .
C8 N1 Ti1 112.71(13) . .
C7 N1 Ti1 112.06(13) . .
C8 N1 H1N 109(2) . .
C7 N1 H1N 105.7(19) . .
Ti1 N1 H1N 102.5(19) . .
C21 N2 C16 109.38(18) . .
C21 N2 C9 110.06(18) . .
C16 N2 C9 106.90(17) . .
C21 N2 Ti1 114.81(14) . .
C16 N2 Ti1 109.67(13) . .
C9 N2 Ti1 105.68(13) . .
Ti1 O1 Ti1 97.41(7) . 2_666
C1 O2 Ti1 138.40(14) . .
C10 O3 Ti1 138.05(15) . .
O1 Ti1 O3 101.82(7) . .
O1 Ti1 O2 101.93(7) . .
O3 Ti1 O2 99.48(7) . .
O1 Ti1 O1 82.59(7) . 2_666
O3 Ti1 O1 95.42(7) . 2_666
O2 Ti1 O1 163.12(7) . 2_666
O1 Ti1 N1 94.87(7) . .
O3 Ti1 N1 162.33(7) . .
O2 Ti1 N1 82.50(7) . .
O1 Ti1 N1 80.91(7) 2_666 .
O1 Ti1 N2 164.37(7) . .
O3 Ti1 N2 84.92(7) . .
O2 Ti1 N2 90.68(7) . .
O1 Ti1 N2 82.75(6) 2_666 .
N1 Ti1 N2 77.48(7) . .
O1 Ti1 Ti1 43.68(5) . 2_666
O3 Ti1 Ti1 101.27(5) . 2_666
O2 Ti1 Ti1 142.88(5) . 2_666
O1 Ti1 Ti1 38.90(4) 2_666 2_666
N1 Ti1 Ti1 86.78(5) . 2_666
N2 Ti1 Ti1 121.47(5) . 2_666
C25 O4 C22 108.2(10) . .
O4 C22 C23 105.2(9) . .
O4 C22 H22A 110.7 . .
C23 C22 H22A 110.7 . .
O4 C22 H22B 110.7 . .
C23 C22 H22B 110.7 . .
H22A C22 H22B 108.8 . .
C24 C23 C22 105.1(8) . .
C24 C23 H23A 110.7 . .
C22 C23 H23A 110.7 . .
C24 C23 H23B 110.7 . .
C22 C23 H23B 110.7 . .
H23A C23 H23B 108.8 . .
C25 C24 C23 106.3(8) . .
C25 C24 H24A 110.5 . .
C23 C24 H24A 110.5 . .
C25 C24 H24B 110.5 . .
C23 C24 H24B 110.5 . .
H24A C24 H24B 108.7 . .
O4 C25 C24 106.0(10) . .
O4 C25 H25A 110.5 . .
C24 C25 H25A 110.5 . .
O4 C25 H25B 110.5 . .
C24 C25 H25B 110.5 . .
H25A C25 H25B 108.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.343(3) .
C1 C6 1.401(3) .
C1 C2 1.405(3) .
C2 C3 1.397(3) .
C2 H2 0.9300 .
C3 C4 1.401(4) .
C3 C17 1.509(3) .
C4 C5 1.394(4) .
C4 C18 1.513(3) .
C5 C6 1.396(3) .
C5 H5 0.9300 .
C6 C7 1.504(3) .
C7 N1 1.488(3) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 N1 1.483(3) .
C8 C9 1.510(3) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 N2 1.495(3) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 O3 1.350(3) .
C10 C11 1.386(3) .
C10 C15 1.416(3) .
C11 C12 1.390(3) .
C11 H11 0.9300 .
C12 C13 1.398(4) .
C12 C19 1.505(4) .
C13 C14 1.392(4) .
C13 C20 1.515(4) .
C14 C15 1.401(3) .
C14 H14 0.9300 .
C15 C16 1.514(3) .
C16 N2 1.490(3) .
C16 H16A 0.9700 .
C16 H16B 0.9700 .
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 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 N2 1.476(3) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
N1 Ti1 2.2227(18) .
N1 H1N 0.87(3) .
N2 Ti1 2.3322(18) .
O1 Ti1 1.7817(14) .
O1 Ti1 1.9594(15) 2_666
O2 Ti1 1.9093(15) .
O3 Ti1 1.8880(16) .
Ti1 O1 1.9594(15) 2_666
Ti1 Ti1 2.8133(7) 2_666
O4 C25 1.345(15) .
O4 C22 1.376(15) .
C22 C23 1.436(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 C24 1.413(11) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.368(12) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
