#------------------------------------------------------------------------------
#$Date: 2016-09-28 04:57:09 +0300 (Wed, 28 Sep 2016) $
#$Revision: 186808 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/54/42/1544218.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_1544218
loop_
_publ_author_name
'Chen, Liang'
'Deng, Xuebin'
_publ_section_title
;
 {6,6'-Dimethyl-2,2'-bis[(2-oxidobenzylidene)amino]-1,1'-biphenyl-κ⁴O,N,N',O'}bis(propan-2-olato-κO)titanium(IV)
 n-hexane hemisolvate
;
_journal_coeditor_code           WM4027
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x161482
_journal_paper_doi               10.1107/S2414314616014826
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          '[Ti (C28 H22 N2 O2) (C3 H7 O)2], 0.5C6 H14'
_chemical_formula_moiety         'C34 H36 N2 O4 Ti, 0.5(C6 H14)'
_chemical_formula_sum            'C37 H43 N2 O4 Ti'
_chemical_formula_weight         627.63
_chemical_name_systematic
'{6,6'-Dimethyl-2,2'-bis[(2-oxidobenzylidene)amino]-1,1'-biphenyl-κ⁴O,N,N',O'}bis(propan-2-olato-κO)titanium(IV) n-hexane hemisolvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                107.369(3)
_cell_angle_beta                 95.857(3)
_cell_angle_gamma                107.938(4)
_cell_formula_units_Z            2
_cell_length_a                   9.4212(17)
_cell_length_b                   12.062(2)
_cell_length_c                   16.116(3)
_cell_measurement_reflns_used    2116
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      24.67
_cell_measurement_theta_min      2.68
_cell_volume                     1624.5(5)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL-2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8216
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.315
_diffrn_reflns_theta_min         1.906
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_description       block
_exptl_crystal_F_000             666
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.757
_refine_diff_density_min         -0.603
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0635
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0919P)²+1.0825P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1611
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                4345
_reflns_number_total             5869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            wm4027sup1.cif
_cod_data_source_block           I
_cod_database_code               1544218
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.964
_shelx_estimated_absorpt_t_max   0.970
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
C C1 0.3053(4) 0.4834(3) 0.3414(2) 0.0219(8) Uani d 1
C C2 0.4005(4) 0.6037(3) 0.3970(2) 0.0253(8) Uani d 1
H H2 0.3617 0.6695 0.4085 0.030 Uiso calc 1
C C3 0.5501(4) 0.6277(3) 0.4353(2) 0.0296(9) Uani d 1
H H3 0.6131 0.7102 0.4715 0.036 Uiso calc 1
C C4 0.6096(4) 0.5340(4) 0.4217(2) 0.0299(9) Uani d 1
H H4 0.7125 0.5518 0.4483 0.036 Uiso calc 1
C C5 0.5183(4) 0.4150(3) 0.3695(2) 0.0257(8) Uani d 1
H H5 0.5575 0.3497 0.3617 0.031 Uiso calc 1
C C6 0.3677(4) 0.3883(3) 0.3274(2) 0.0202(7) Uani d 1
C C7 0.2727(4) 0.2605(3) 0.2786(2) 0.0189(7) Uani d 1
H H7 0.3094 0.1982 0.2858 0.023 Uiso calc 1
C C8 0.0519(4) 0.0938(3) 0.1981(2) 0.0163(7) Uani d 1
C C9 0.0534(4) 0.0112(3) 0.1183(2) 0.0199(7) Uani d 1
H H9 0.1177 0.0382 0.0811 0.024 Uiso calc 1
C C10 -0.0413(4) -0.1124(3) 0.0933(2) 0.0219(8) Uani d 1
H H10 -0.0412 -0.1712 0.0389 0.026 Uiso calc 1
C C11 -0.1351(4) -0.1497(3) 0.1475(2) 0.0219(8) Uani d 1
H H11 -0.1998 -0.2344 0.1291 0.026 Uiso calc 1
C C12 -0.1382(4) -0.0675(3) 0.2282(2) 0.0183(7) Uani d 1
C C13 -0.2465(4) -0.1129(3) 0.2835(2) 0.0253(8) Uani d 1
H H13A -0.1987 -0.1472 0.3216 0.038 Uiso calc 1
H H13B -0.3406 -0.1777 0.2442 0.038 Uiso calc 1
H H13C -0.2708 -0.0434 0.3207 0.038 Uiso calc 1
C C14 -0.0408(4) 0.0573(3) 0.2549(2) 0.0165(7) Uani d 1
C C15 -0.0408(4) 0.1526(3) 0.3394(2) 0.0162(7) Uani d 1
C C16 0.0160(4) 0.1510(3) 0.4232(2) 0.0184(7) Uani d 1
C C17 0.0993(4) 0.0656(3) 0.4303(2) 0.0246(8) Uani d 1
H H17A 0.1406 0.0835 0.4932 0.037 Uiso calc 1
H H17B 0.1832 0.0782 0.3988 0.037 Uiso calc 1
H H17C 0.0287 -0.0208 0.4038 0.037 Uiso calc 1
C C18 0.0018(4) 0.2358(3) 0.4990(2) 0.0217(8) Uani d 1
H H18 0.0383 0.2345 0.5557 0.026 Uiso calc 1
C C19 -0.0644(4) 0.3224(3) 0.4941(2) 0.0212(8) Uani d 1
H H19 -0.0775 0.3768 0.5467 0.025 Uiso calc 1
C C20 -0.1115(4) 0.3287(3) 0.4116(2) 0.0200(7) Uani d 1
H H20 -0.1525 0.3901 0.4074 0.024 Uiso calc 1
C C21 -0.0982(4) 0.2444(3) 0.3353(2) 0.0174(7) Uani d 1
C C22 -0.2790(4) 0.2087(3) 0.2125(2) 0.0210(8) Uani d 1
H H22 -0.3500 0.1815 0.2465 0.025 Uiso calc 1
C C23 -0.3400(4) 0.1951(3) 0.1223(2) 0.0208(8) Uani d 1
C C24 -0.4958(4) 0.1660(4) 0.0952(3) 0.0319(9) Uani d 1
H H24 -0.5588 0.1614 0.1374 0.038 Uiso calc 1
C C25 -0.5610(5) 0.1439(4) 0.0089(3) 0.0369(10) Uani d 1
H H25 -0.6673 0.1263 -0.0083 0.044 Uiso calc 1
C C26 -0.4679(5) 0.1477(4) -0.0526(3) 0.0326(9) Uani d 1
H H26 -0.5117 0.1320 -0.1126 0.039 Uiso calc 1
C C27 -0.3143(4) 0.1738(3) -0.0284(2) 0.0280(9) Uani d 1
H H27 -0.2537 0.1744 -0.0721 0.034 Uiso calc 1
C C28 -0.2454(4) 0.1995(3) 0.0594(2) 0.0220(8) Uani d 1
C C29 -0.0782(5) 0.5564(3) 0.2484(2) 0.0291(9) Uani d 1
H H29 -0.0670 0.5455 0.3076 0.035 Uiso calc 1
C C30 0.0412(5) 0.6796(3) 0.2564(3) 0.0334(9) Uani d 1
H H30A 0.1429 0.6816 0.2791 0.050 Uiso calc 1
H H30B 0.0204 0.7481 0.2976 0.050 Uiso calc 1
H H30C 0.0373 0.6883 0.1978 0.050 Uiso calc 1
C C31 -0.2383(5) 0.5478(4) 0.2201(3) 0.0362(10) Uani d 1
H H31A -0.2537 0.5508 0.1599 0.054 Uiso calc 1
H H31B -0.2569 0.6175 0.2613 0.054 Uiso calc 1
H H31C -0.3096 0.4693 0.2205 0.054 Uiso calc 1
C C32 0.2837(6) 0.4602(4) 0.0844(3) 0.0493(13) Uani d 1
H H32 0.3418 0.4129 0.0500 0.059 Uiso calc 1
C C33 0.3973(6) 0.5811(5) 0.1525(4) 0.0682(17) Uani d 1
H H33A 0.3418 0.6305 0.1847 0.102 Uiso calc 1
H H33B 0.4628 0.6282 0.1219 0.102 Uiso calc 1
H H33C 0.4605 0.5622 0.1946 0.102 Uiso calc 1
C C34 0.1792(7) 0.4810(5) 0.0215(3) 0.0691(17) Uani d 1
H H34A 0.1097 0.4008 -0.0213 0.104 Uiso calc 1
H H34B 0.2384 0.5302 -0.0103 0.104 Uiso calc 1
H H34C 0.1199 0.5261 0.0541 0.104 Uiso calc 1
C C35 0.3909(5) -0.0331(4) 0.2955(3) 0.0445(11) Uani d 1
H H35A 0.4148 -0.1086 0.2723 0.067 Uiso calc 1
H H35B 0.4179 0.0179 0.2583 0.067 Uiso calc 1
H H35C 0.2814 -0.0560 0.2949 0.067 Uiso calc 1
C C36 0.4824(5) 0.0410(4) 0.3913(3) 0.0394(11) Uani d 1
H H36A 0.5924 0.0720 0.3905 0.047 Uiso calc 1
H H36B 0.4524 0.1141 0.4157 0.047 Uiso calc 1
C C37 0.4578(5) -0.0358(4) 0.4523(3) 0.0397(11) Uani d 1
H H37A 0.3472 -0.0694 0.4510 0.048 Uiso calc 1
H H37B 0.4908 -0.1074 0.4287 0.048 Uiso calc 1
N N1 0.1428(3) 0.2243(2) 0.22620(17) 0.0166(6) Uani d 1
N N2 -0.1374(3) 0.2544(2) 0.25002(18) 0.0172(6) Uani d 1
O O1 0.1623(3) 0.4616(2) 0.30682(15) 0.0215(5) Uani d 1
O O2 -0.0966(3) 0.2237(2) 0.08126(15) 0.0212(5) Uani d 1
O O3 -0.0504(3) 0.4588(2) 0.18582(15) 0.0232(6) Uani d 1
O O4 0.1998(3) 0.3891(2) 0.13028(16) 0.0277(6) Uani d 1
Ti Ti1 0.04656(7) 0.35195(6) 0.18542(4) 0.0188(2) Uani d 1
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_site_symmetry_1
_geom_angle
O1 C1 C2 . 120.1(3)
O1 C1 C6 . 122.4(3)
C2 C1 C6 . 117.4(3)
C3 C2 C1 . 120.8(3)
C3 C2 H2 . 119.6
C1 C2 H2 . 119.6
C4 C3 C2 . 121.3(3)
C4 C3 H3 . 119.4
C2 C3 H3 . 119.4
C5 C4 C3 . 119.2(4)
C5 C4 H4 . 120.4
C3 C4 H4 . 120.4
C4 C5 C6 . 120.9(4)
C4 C5 H5 . 119.6
C6 C5 H5 . 119.6
C5 C6 C1 . 120.3(3)
C5 C6 C7 . 118.8(3)
C1 C6 C7 . 120.5(3)
N1 C7 C6 . 125.3(3)
N1 C7 H7 . 117.4
C6 C7 H7 . 117.4
C9 C8 C14 . 122.3(3)
C9 C8 N1 . 121.3(3)
C14 C8 N1 . 116.4(3)
C8 C9 C10 . 118.5(3)
C8 C9 H9 . 120.7
C10 C9 H9 . 120.7
C11 C10 C9 . 120.0(3)
C11 C10 H10 . 120.0
C9 C10 H10 . 120.0
C10 C11 C12 . 122.1(3)
C10 C11 H11 . 118.9
C12 C11 H11 . 118.9
C11 C12 C14 . 118.3(3)
C11 C12 C13 . 119.8(3)
C14 C12 C13 . 121.8(3)
C12 C13 H13A . 109.5
C12 C13 H13B . 109.5
H13A C13 H13B . 109.5
C12 C13 H13C . 109.5
H13A C13 H13C . 109.5
H13B C13 H13C . 109.5
C8 C14 C12 . 118.6(3)
C8 C14 C15 . 119.6(3)
C12 C14 C15 . 121.7(3)
C21 C15 C16 . 119.2(3)
C21 C15 C14 . 119.4(3)
C16 C15 C14 . 121.4(3)
C18 C16 C15 . 118.6(3)
C18 C16 C17 . 120.8(3)
C15 C16 C17 . 120.5(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
C19 C18 C16 . 121.8(3)
C19 C18 H18 . 119.1
C16 C18 H18 . 119.1
C18 C19 C20 . 119.3(3)
C18 C19 H19 . 120.3
C20 C19 H19 . 120.3
C21 C20 C19 . 119.4(3)
C21 C20 H20 . 120.3
C19 C20 H20 . 120.3
C20 C21 C15 . 121.4(3)
C20 C21 N2 . 120.1(3)
C15 C21 N2 . 118.4(3)
N2 C22 C23 . 125.3(3)
N2 C22 H22 . 117.4
C23 C22 H22 . 117.4
C24 C23 C28 . 119.7(3)
C24 C23 C22 . 119.2(3)
C28 C23 C22 . 120.8(3)
C25 C24 C23 . 121.6(4)
C25 C24 H24 . 119.2
C23 C24 H24 . 119.2
C24 C25 C26 . 118.5(4)
C24 C25 H25 . 120.7
C26 C25 H25 . 120.7
C27 C26 C25 . 121.3(4)
C27 C26 H26 . 119.3
C25 C26 H26 . 119.3
C26 C27 C28 . 121.0(4)
C26 C27 H27 . 119.5
C28 C27 H27 . 119.5
O2 C28 C27 . 119.9(3)
O2 C28 C23 . 122.1(3)
C27 C28 C23 . 117.9(3)
O3 C29 C31 . 108.9(3)
O3 C29 C30 . 108.7(3)
C31 C29 C30 . 113.5(3)
O3 C29 H29 . 108.5
C31 C29 H29 . 108.5
C30 C29 H29 . 108.5
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
C29 C31 H31A . 109.5
C29 C31 H31B . 109.5
H31A C31 H31B . 109.5
C29 C31 H31C . 109.5
H31A C31 H31C . 109.5
H31B C31 H31C . 109.5
O4 C32 C34 . 110.0(4)
O4 C32 C33 . 108.5(4)
C34 C32 C33 . 112.6(5)
O4 C32 H32 . 108.5
C34 C32 H32 . 108.5
C33 C32 H32 . 108.5
C32 C33 H33A . 109.5
C32 C33 H33B . 109.5
H33A C33 H33B . 109.5
C32 C33 H33C . 109.5
H33A C33 H33C . 109.5
H33B C33 H33C . 109.5
C32 C34 H34A . 109.5
C32 C34 H34B . 109.5
H34A C34 H34B . 109.5
C32 C34 H34C . 109.5
H34A C34 H34C . 109.5
H34B C34 H34C . 109.5
C36 C35 H35A . 109.5
C36 C35 H35B . 109.5
H35A C35 H35B . 109.5
C36 C35 H35C . 109.5
H35A C35 H35C . 109.5
H35B C35 H35C . 109.5
C37 C36 C35 . 112.9(3)
C37 C36 H36A . 109.0
C35 C36 H36A . 109.0
C37 C36 H36B . 109.0
C35 C36 H36B . 109.0
H36A C36 H36B . 107.8
C37 C37 C36 2_656 114.1(4)
C37 C37 H37A 2_656 108.7
C36 C37 H37A . 108.7
C37 C37 H37B 2_656 108.7
C36 C37 H37B . 108.7
H37A C37 H37B . 107.6
C7 N1 C8 . 116.4(3)
C7 N1 Ti1 . 123.9(2)
C8 N1 Ti1 . 119.5(2)
C22 N2 C21 . 116.9(3)
C22 N2 Ti1 . 121.7(2)
C21 N2 Ti1 . 121.4(2)
C1 O1 Ti1 . 127.0(2)
C28 O2 Ti1 . 127.1(2)
C29 O3 Ti1 . 138.5(2)
C32 O4 Ti1 . 151.0(3)
O4 Ti1 O3 . 107.05(12)
O4 Ti1 O2 . 95.59(11)
O3 Ti1 O2 . 92.98(11)
O4 Ti1 O1 . 96.70(11)
O3 Ti1 O1 . 88.61(10)
O2 Ti1 O1 . 166.56(10)
O4 Ti1 N1 . 88.78(11)
O3 Ti1 N1 . 161.50(11)
O2 Ti1 N1 . 94.97(10)
O1 Ti1 N1 . 79.89(10)
O4 Ti1 N2 . 164.22(11)
O3 Ti1 N2 . 88.20(11)
O2 Ti1 N2 . 79.22(10)
O1 Ti1 N2 . 87.50(10)
N1 Ti1 N2 . 76.95(10)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
C1 O1 . 1.318(4)
C1 C2 . 1.404(5)
C1 C6 . 1.414(5)
C2 C3 . 1.383(5)
C2 H2 . 0.9500
C3 C4 . 1.381(6)
C3 H3 . 0.9500
C4 C5 . 1.371(5)
C4 H4 . 0.9500
C5 C6 . 1.403(5)
C5 H5 . 0.9500
C6 C7 . 1.442(5)
C7 N1 . 1.281(4)
C7 H7 . 0.9500
C8 C9 . 1.376(4)
C8 C14 . 1.400(5)
C8 N1 . 1.443(4)
C9 C10 . 1.389(5)
C9 H9 . 0.9500
C10 C11 . 1.375(5)
C10 H10 . 0.9500
C11 C12 . 1.389(5)
C11 H11 . 0.9500
C12 C14 . 1.406(4)
C12 C13 . 1.507(5)
C13 H13A . 0.9800
C13 H13B . 0.9800
C13 H13C . 0.9800
C14 C15 . 1.497(4)
C15 C21 . 1.389(5)
C15 C16 . 1.408(5)
C16 C18 . 1.389(5)
C16 C17 . 1.497(5)
C17 H17A . 0.9800
C17 H17B . 0.9800
C17 H17C . 0.9800
C18 C19 . 1.388(5)
C18 H18 . 0.9500
C19 C20 . 1.391(5)
C19 H19 . 0.9500
C20 C21 . 1.387(5)
C20 H20 . 0.9500
C21 N2 . 1.436(4)
C22 N2 . 1.277(4)
C22 C23 . 1.450(5)
C22 H22 . 0.9500
C23 C24 . 1.389(5)
C23 C28 . 1.418(5)
C24 C25 . 1.372(5)
C24 H24 . 0.9500
C25 C26 . 1.392(6)
C25 H25 . 0.9500
C26 C27 . 1.370(5)
C26 H26 . 0.9500
C27 C28 . 1.396(5)
C27 H27 . 0.9500
C28 O2 . 1.327(4)
C29 O3 . 1.417(4)
C29 C31 . 1.493(6)
C29 C30 . 1.522(5)
C29 H29 . 1.0000
C30 H30A . 0.9800
C30 H30B . 0.9800
C30 H30C . 0.9800
C31 H31A . 0.9800
C31 H31B . 0.9800
C31 H31C . 0.9800
C32 O4 . 1.410(5)
C32 C34 . 1.469(7)
C32 C33 . 1.523(7)
C32 H32 . 1.0000
C33 H33A . 0.9800
C33 H33B . 0.9800
C33 H33C . 0.9800
C34 H34A . 0.9800
C34 H34B . 0.9800
C34 H34C . 0.9800
C35 C36 . 1.534(6)
C35 H35A . 0.9800
C35 H35B . 0.9800
C35 H35C . 0.9800
C36 C37 . 1.530(6)
C36 H36A . 0.9900
C36 H36B . 0.9900
C37 C37 2_656 1.508(9)
C37 H37A . 0.9900
C37 H37B . 0.9900
N1 Ti1 . 2.229(3)
N2 Ti1 . 2.306(3)
O1 Ti1 . 1.974(2)
O2 Ti1 . 1.932(2)
O3 Ti1 . 1.793(2)
O4 Ti1 . 1.782(2)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C10 H10 O2 2 0.95 2.47 3.312(4) 147
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
O1 C1 C2 C3 . 178.7(3)
C6 C1 C2 C3 . 0.9(5)
C1 C2 C3 C4 . -1.5(6)
C2 C3 C4 C5 . -0.1(6)
C3 C4 C5 C6 . 2.2(6)
C4 C5 C6 C1 . -2.7(5)
C4 C5 C6 C7 . -175.5(3)
O1 C1 C6 C5 . -176.6(3)
C2 C1 C6 C5 . 1.1(5)
O1 C1 C6 C7 . -4.0(5)
C2 C1 C6 C7 . 173.7(3)
C5 C6 C7 N1 . -168.7(3)
C1 C6 C7 N1 . 18.6(5)
C14 C8 C9 C10 . 0.3(5)
N1 C8 C9 C10 . -177.4(3)
C8 C9 C10 C11 . 0.7(5)
C9 C10 C11 C12 . -0.6(5)
C10 C11 C12 C14 . -0.6(5)
C10 C11 C12 C13 . 178.2(3)
C9 C8 C14 C12 . -1.5(5)
N1 C8 C14 C12 . 176.4(3)
C9 C8 C14 C15 . -178.0(3)
N1 C8 C14 C15 . -0.1(4)
C11 C12 C14 C8 . 1.6(5)
C13 C12 C14 C8 . -177.2(3)
C11 C12 C14 C15 . 178.0(3)
C13 C12 C14 C15 . -0.8(5)
C8 C14 C15 C21 . 66.3(4)
C12 C14 C15 C21 . -110.0(4)
C8 C14 C15 C16 . -113.8(4)
C12 C14 C15 C16 . 69.9(4)
C21 C15 C16 C18 . 5.0(5)
C14 C15 C16 C18 . -175.0(3)
C21 C15 C16 C17 . -170.9(3)
C14 C15 C16 C17 . 9.2(5)
C15 C16 C18 C19 . -1.0(5)
C17 C16 C18 C19 . 174.9(3)
C16 C18 C19 C20 . -3.1(5)
C18 C19 C20 C21 . 3.1(5)
C19 C20 C21 C15 . 1.0(5)
C19 C20 C21 N2 . -176.2(3)
C16 C15 C21 C20 . -5.0(5)
C14 C15 C21 C20 . 174.9(3)
C16 C15 C21 N2 . 172.2(3)
C14 C15 C21 N2 . -7.9(4)
N2 C22 C23 C24 . -168.0(3)
N2 C22 C23 C28 . 18.0(5)
C28 C23 C24 C25 . -1.4(6)
C22 C23 C24 C25 . -175.5(4)
C23 C24 C25 C26 . 1.7(6)
C24 C25 C26 C27 . -0.4(6)
C25 C26 C27 C28 . -1.1(6)
C26 C27 C28 O2 . 179.5(3)
C26 C27 C28 C23 . 1.4(5)
C24 C23 C28 O2 . -178.2(3)
C22 C23 C28 O2 . -4.2(5)
C24 C23 C28 C27 . -0.1(5)
C22 C23 C28 C27 . 173.9(3)
C35 C36 C37 C37 2_656 -178.1(4)
C6 C7 N1 C8 . -167.6(3)
C6 C7 N1 Ti1 . 8.0(5)
C9 C8 N1 C7 . -96.2(4)
C14 C8 N1 C7 . 85.9(4)
C9 C8 N1 Ti1 . 88.1(3)
C14 C8 N1 Ti1 . -89.8(3)
C23 C22 N2 C21 . -171.7(3)
C23 C22 N2 Ti1 . 9.6(5)
C20 C21 N2 C22 . -81.2(4)
C15 C21 N2 C22 . 101.6(4)
C20 C21 N2 Ti1 . 97.6(3)
C15 C21 N2 Ti1 . -79.7(3)
C2 C1 O1 Ti1 . 140.6(3)
C6 C1 O1 Ti1 . -41.7(4)
C27 C28 O2 Ti1 . 137.2(3)
C23 C28 O2 Ti1 . -44.8(4)
C31 C29 O3 Ti1 . -140.4(3)
C30 C29 O3 Ti1 . 95.4(4)
C34 C32 O4 Ti1 . -40.5(7)
C33 C32 O4 Ti1 . 83.1(7)
C32 O4 Ti1 O3 . -2.0(6)
C32 O4 Ti1 O2 . 92.8(6)
C32 O4 Ti1 O1 . -92.6(6)
C32 O4 Ti1 N1 . -172.3(6)
C32 O4 Ti1 N2 . 162.6(5)
C29 O3 Ti1 O4 . -115.0(3)
C29 O3 Ti1 O2 . 148.3(3)
C29 O3 Ti1 O1 . -18.4(3)
C29 O3 Ti1 N1 . 32.9(6)
C29 O3 Ti1 N2 . 69.2(3)

_cod_database_fobs_code 1544218
