#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/99/2229964.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_2229964
loop_
_publ_author_name
'Li, Zhao'
'Nie, Wanli'
'Borzov, Maxim V.'
_publ_section_title
;
 rac-(OC-6-33)-bis[2-(N-Benzylmethyliminomethyl-κN)-1H-imidazol-1-ido-κN¹]bis(ethylamido)titanium(IV)
;
_journal_coeditor_code           DN2674
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m590
_journal_page_last               m591
_journal_paper_doi               10.1107/S1600536811013183
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ti (C4 H10 N)2 (C11 H10 N3)2]'
_chemical_formula_moiety         'C30 H40 N8 Ti'
_chemical_formula_sum            'C30 H40 N8 Ti'
_chemical_formula_weight         560.60
_chemical_name_systematic
;
rac-(OC-6-33)-Bis[2-(N-benzyliminomethyl-κN)-
1H-imidazol-1-ido-κN¹]bis(ethylamido)titanium(IV)
;
_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                102.931(2)
_cell_angle_beta                 102.082(2)
_cell_angle_gamma                93.184(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6465(9)
_cell_length_b                   10.3796(10)
_cell_length_c                   16.3341(16)
_cell_measurement_reflns_used    4167
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.82
_cell_measurement_theta_min      2.27
_cell_volume                     1549.7(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2007)'
_computing_molecular_graphics
;
SHELXTL97 (Sheldrick, 2008) and OLEX2 (Dolomanov et al.,
2009)
;
_computing_publication_material
;
SHELXTL97 (Sheldrick, 2008) and OLEX2 (Dolomanov et al.,
2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER SMART APEXII'
_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  0.0289
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7867
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.308
_exptl_absorpt_correction_T_max  0.9581
_exptl_absorpt_correction_T_min  0.8998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0910
_refine_ls_R_factor_gt           0.0443
_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)+(0.0394P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                3387
_reflns_number_total             5478
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            dn2674.cif
_cod_data_source_block           I
_cod_database_code               2229964
_cod_database_fobs_code          2229964
loop_
_symmetry_equiv_pos_as_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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti Ti1 0.67106(5) 0.95033(5) 0.77116(3) 0.03941(15) Uani d . 1 . .
N N1 0.8932(2) 0.9452(2) 0.81198(12) 0.0408(5) Uani d . 1 . .
N N2 1.0873(2) 0.8371(2) 0.79390(15) 0.0529(6) Uani d . 1 . .
N N3 0.7318(2) 0.79631(19) 0.66290(12) 0.0416(5) Uani d . 1 . .
N N4 0.4688(2) 0.9508(2) 0.69011(12) 0.0413(5) Uani d . 1 . .
N N5 0.3353(3) 1.0264(2) 0.58256(15) 0.0617(7) Uani d . 1 . .
N N6 0.7129(2) 1.0613(2) 0.67001(13) 0.0425(5) Uani d . 1 . .
N N7 0.6114(2) 0.8134(2) 0.81961(13) 0.0439(5) Uani d . 1 . .
N N8 0.6623(2) 1.1057(2) 0.85617(12) 0.0439(5) Uani d . 1 . .
C C1 0.9513(3) 0.8501(2) 0.76137(16) 0.0409(6) Uani d . 1 . .
C C2 1.0016(3) 0.9955(3) 0.88178(16) 0.0492(7) Uani d . 1 . .
H H2 0.9975 1.0629 0.9292 0.059 Uiso calc . 1 . .
C C3 1.1177(3) 0.9302(3) 0.87046(19) 0.0576(8) Uani d . 1 . .
H H3 1.2055 0.9469 0.9097 0.069 Uiso calc . 1 . .
C C4 0.8635(3) 0.7761(2) 0.68127(16) 0.0457(7) Uani d . 1 . .
H H4 0.9008 0.7145 0.6432 0.055 Uiso calc . 1 . .
C C5 0.6388(3) 0.7312(3) 0.57744(17) 0.0595(8) Uani d . 1 . .
H H5A 0.6090 0.7998 0.5479 0.071 Uiso calc R 1 . .
H H5B 0.5537 0.6876 0.5866 0.071 Uiso calc R 1 . .
C C6 0.7024(3) 0.6313(3) 0.51933(15) 0.0424(6) Uani d . 1 . .
C C7 0.6961(3) 0.5009(3) 0.52388(18) 0.0561(7) Uani d . 1 . .
H H7 0.6502 0.4748 0.5632 0.067 Uiso calc . 1 . .
C C8 0.7553(4) 0.4085(3) 0.4723(2) 0.0782(10) Uani d . 1 . .
H H8 0.7499 0.3207 0.4770 0.094 Uiso calc . 1 . .
C C9 0.8212(4) 0.4434(5) 0.4150(2) 0.0871(12) Uani d . 1 . .
H H9 0.8612 0.3796 0.3800 0.105 Uiso calc . 1 . .
C C10 0.8305(4) 0.5713(5) 0.4071(2) 0.0901(12) Uani d . 1 . .
H H10 0.8763 0.5949 0.3671 0.108 Uiso calc . 1 . .
C C11 0.7702(4) 0.6667(3) 0.4600(2) 0.0723(9) Uani d . 1 . .
H H11 0.7759 0.7543 0.4551 0.087 Uiso calc . 1 . .
C C12 0.4652(3) 1.0178(3) 0.62701(16) 0.0447(6) Uani d . 1 . .
C C13 0.3286(3) 0.9160(3) 0.68532(17) 0.0506(7) Uani d . 1 . .
H H13 0.2928 0.8692 0.7201 0.061 Uiso calc . 1 . .
C C14 0.2500(3) 0.9621(3) 0.6202(2) 0.0618(8) Uani d . 1 . .
H H14 0.1509 0.9509 0.6039 0.074 Uiso calc . 1 . .
C C15 0.5979(3) 1.0702(3) 0.61621(16) 0.0482(7) Uani d . 1 . .
H H15 0.6013 1.1101 0.5710 0.058 Uiso calc . 1 . .
C C16 0.8495(3) 1.1028(3) 0.65087(17) 0.0505(7) Uani d . 1 . .
H H16A 0.8329 1.1056 0.5907 0.061 Uiso calc R 1 . .
H H16B 0.9150 1.0369 0.6597 0.061 Uiso calc R 1 . .
C C17 0.9174(3) 1.2367(3) 0.70619(16) 0.0420(6) Uani d . 1 . .
C C18 0.8462(3) 1.3481(3) 0.70256(18) 0.0562(7) Uani d . 1 . .
H H18 0.7563 1.3397 0.6663 0.067 Uiso calc . 1 . .
C C19 0.9076(4) 1.4714(3) 0.7523(2) 0.0653(8) Uani d . 1 . .
H H19 0.8589 1.5456 0.7491 0.078 Uiso calc . 1 . .
C C20 1.0391(4) 1.4856(3) 0.8062(2) 0.0716(9) Uani d . 1 . .
H H20 1.0803 1.5691 0.8393 0.086 Uiso calc . 1 . .
C C21 1.1098(3) 1.3760(3) 0.8111(2) 0.0703(9) Uani d . 1 . .
H H21 1.1988 1.3847 0.8484 0.084 Uiso calc . 1 . .
C C22 1.0488(3) 1.2524(3) 0.76066(19) 0.0565(8) Uani d . 1 . .
H H22 1.0983 1.1786 0.7639 0.068 Uiso calc . 1 . .
C C23 0.5296(3) 0.6855(3) 0.77301(19) 0.0622(8) Uani d . 1 . .
H H23A 0.5953 0.6182 0.7681 0.075 Uiso calc R 1 . .
H H23B 0.4858 0.6915 0.7150 0.075 Uiso calc R 1 . .
C C24 0.4141(3) 0.6393(4) 0.8133(2) 0.0974(13) Uani d . 1 . .
H H24A 0.3581 0.5617 0.7745 0.146 Uiso calc R 1 . .
H H24B 0.3538 0.7087 0.8243 0.146 Uiso calc R 1 . .
H H24C 0.4570 0.6182 0.8666 0.146 Uiso calc R 1 . .
C C25 0.6712(3) 0.8214(3) 0.91142(17) 0.0575(8) Uani d . 1 . .
H H25A 0.5934 0.8079 0.9389 0.069 Uiso calc R 1 . .
H H25B 0.7185 0.9103 0.9385 0.069 Uiso calc R 1 . .
C C26 0.7767(3) 0.7214(3) 0.9281(2) 0.0741(9) Uani d . 1 . .
H H26A 0.7304 0.6328 0.9029 0.111 Uiso calc R 1 . .
H H26B 0.8106 0.7327 0.9892 0.111 Uiso calc R 1 . .
H H26C 0.8558 0.7355 0.9027 0.111 Uiso calc R 1 . .
C C27 0.7500(3) 1.2329(3) 0.87333(17) 0.0583(8) Uani d . 1 . .
H H27A 0.6945 1.2917 0.8445 0.070 Uiso calc R 1 . .
H H27B 0.8314 1.2174 0.8476 0.070 Uiso calc R 1 . .
C C28 0.8044(3) 1.3036(3) 0.96745(19) 0.0813(10) Uani d . 1 . .
H H28A 0.8729 1.3772 0.9724 0.122 Uiso calc R 1 . .
H H28B 0.8485 1.2428 0.9986 0.122 Uiso calc R 1 . .
H H28C 0.7261 1.3356 0.9910 0.122 Uiso calc R 1 . .
C C29 0.5402(3) 1.1148(3) 0.89731(18) 0.0582(8) Uani d . 1 . .
H H29A 0.5757 1.1442 0.9593 0.070 Uiso calc R 1 . .
H H29B 0.4895 1.0268 0.8850 0.070 Uiso calc R 1 . .
C C30 0.4360(3) 1.2086(3) 0.8683(2) 0.0849(11) Uani d . 1 . .
H H30A 0.4079 1.1864 0.8064 0.127 Uiso calc R 1 . .
H H30B 0.4807 1.2984 0.8884 0.127 Uiso calc R 1 . .
H H30C 0.3533 1.2005 0.8916 0.127 Uiso calc R 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'
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N7 Ti1 N8 . . 102.26(9) ?
N7 Ti1 N1 . . 97.40(8) ?
N8 Ti1 N1 . . 95.28(8) ?
N7 Ti1 N4 . . 94.93(8) ?
N8 Ti1 N4 . . 96.73(8) ?
N1 Ti1 N4 . . 160.55(8) ?
N7 Ti1 N3 . . 90.78(8) ?
N8 Ti1 N3 . . 164.61(8) ?
N1 Ti1 N3 . . 74.71(7) ?
N4 Ti1 N3 . . 90.18(7) ?
N7 Ti1 N6 . . 160.41(8) ?
N8 Ti1 N6 . . 95.38(8) ?
N1 Ti1 N6 . . 89.31(7) ?
N4 Ti1 N6 . . 74.39(7) ?
N3 Ti1 N6 . . 73.21(7) ?
C2 N1 C1 . . 103.6(2) ?
C2 N1 Ti1 . . 139.84(18) ?
C1 N1 Ti1 . . 115.71(15) ?
C1 N2 C3 . . 102.6(2) ?
C4 N3 C5 . . 120.8(2) ?
C4 N3 Ti1 . . 112.44(16) ?
C5 N3 Ti1 . . 126.65(16) ?
C12 N4 C13 . . 103.6(2) ?
C12 N4 Ti1 . . 116.54(16) ?
C13 N4 Ti1 . . 139.36(18) ?
C12 N5 C14 . . 102.8(2) ?
C15 N6 C16 . . 117.2(2) ?
C15 N6 Ti1 . . 112.47(17) ?
C16 N6 Ti1 . . 129.59(16) ?
C23 N7 C25 . . 113.6(2) ?
C23 N7 Ti1 . . 126.96(17) ?
C25 N7 Ti1 . . 118.60(17) ?
C27 N8 C29 . . 113.4(2) ?
C27 N8 Ti1 . . 125.74(16) ?
C29 N8 Ti1 . . 119.51(17) ?
N2 C1 N1 . . 114.7(2) ?
N2 C1 C4 . . 127.1(2) ?
N1 C1 C4 . . 118.2(2) ?
N1 C2 C3 . . 108.3(2) ?
N1 C2 H2 . . 125.9 ?
C3 C2 H2 . . 125.9 ?
N2 C3 C2 . . 110.8(2) ?
N2 C3 H3 . . 124.6 ?
C2 C3 H3 . . 124.6 ?
N3 C4 C1 . . 118.5(2) ?
N3 C4 H4 . . 120.8 ?
C1 C4 H4 . . 120.8 ?
N3 C5 C6 . . 116.3(2) ?
N3 C5 H5A . . 108.2 ?
C6 C5 H5A . . 108.2 ?
N3 C5 H5B . . 108.2 ?
C6 C5 H5B . . 108.2 ?
H5A C5 H5B . . 107.4 ?
C7 C6 C11 . . 117.8(2) ?
C7 C6 C5 . . 120.8(2) ?
C11 C6 C5 . . 121.4(3) ?
C8 C7 C6 . . 121.7(3) ?
C8 C7 H7 . . 119.1 ?
C6 C7 H7 . . 119.1 ?
C9 C8 C7 . . 120.2(3) ?
C9 C8 H8 . . 119.9 ?
C7 C8 H8 . . 119.9 ?
C8 C9 C10 . . 120.8(3) ?
C8 C9 H9 . . 119.6 ?
C10 C9 H9 . . 119.6 ?
C9 C10 C11 . . 119.3(3) ?
C9 C10 H10 . . 120.4 ?
C11 C10 H10 . . 120.4 ?
C6 C11 C10 . . 120.2(3) ?
C6 C11 H11 . . 119.9 ?
C10 C11 H11 . . 119.9 ?
N5 C12 N4 . . 114.9(2) ?
N5 C12 C15 . . 127.7(3) ?
N4 C12 C15 . . 117.5(2) ?
N4 C13 C14 . . 107.7(2) ?
N4 C13 H13 . . 126.2 ?
C14 C13 H13 . . 126.2 ?
N5 C14 C13 . . 111.1(2) ?
N5 C14 H14 . . 124.4 ?
C13 C14 H14 . . 124.4 ?
N6 C15 C12 . . 118.9(2) ?
N6 C15 H15 . . 120.6 ?
C12 C15 H15 . . 120.6 ?
N6 C16 C17 . . 112.8(2) ?
N6 C16 H16A . . 109.0 ?
C17 C16 H16A . . 109.0 ?
N6 C16 H16B . . 109.0 ?
C17 C16 H16B . . 109.0 ?
H16A C16 H16B . . 107.8 ?
C22 C17 C18 . . 118.2(2) ?
C22 C17 C16 . . 121.9(2) ?
C18 C17 C16 . . 119.9(2) ?
C19 C18 C17 . . 120.5(3) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C20 C19 C18 . . 120.6(3) ?
C20 C19 H19 . . 119.7 ?
C18 C19 H19 . . 119.7 ?
C19 C20 C21 . . 119.5(3) ?
C19 C20 H20 . . 120.3 ?
C21 C20 H20 . . 120.3 ?
C20 C21 C22 . . 120.0(3) ?
C20 C21 H21 . . 120.0 ?
C22 C21 H21 . . 120.0 ?
C17 C22 C21 . . 121.2(3) ?
C17 C22 H22 . . 119.4 ?
C21 C22 H22 . . 119.4 ?
N7 C23 C24 . . 115.6(3) ?
N7 C23 H23A . . 108.4 ?
C24 C23 H23A . . 108.4 ?
N7 C23 H23B . . 108.4 ?
C24 C23 H23B . . 108.4 ?
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 ?
N7 C25 C26 . . 114.5(2) ?
N7 C25 H25A . . 108.6 ?
C26 C25 H25A . . 108.6 ?
N7 C25 H25B . . 108.6 ?
C26 C25 H25B . . 108.6 ?
H25A C25 H25B . . 107.6 ?
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 ?
N8 C27 C28 . . 115.8(2) ?
N8 C27 H27A . . 108.3 ?
C28 C27 H27A . . 108.3 ?
N8 C27 H27B . . 108.3 ?
C28 C27 H27B . . 108.3 ?
H27A C27 H27B . . 107.4 ?
C27 C28 H28A . . 109.5 ?
C27 C28 H28B . . 109.5 ?
H28A C28 H28B . . 109.5 ?
C27 C28 H28C . . 109.5 ?
H28A C28 H28C . . 109.5 ?
H28B C28 H28C . . 109.5 ?
N8 C29 C30 . . 114.2(2) ?
N8 C29 H29A . . 108.7 ?
C30 C29 H29A . . 108.7 ?
N8 C29 H29B . . 108.7 ?
C30 C29 H29B . . 108.7 ?
H29A C29 H29B . . 107.6 ?
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 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 N7 . 1.892(2) ?
Ti1 N8 . 1.897(2) ?
Ti1 N1 . 2.115(2) ?
Ti1 N4 . 2.117(2) ?
Ti1 N3 . 2.302(2) ?
Ti1 N6 . 2.302(2) ?
N1 C2 . 1.356(3) ?
N1 C1 . 1.365(3) ?
N2 C1 . 1.335(3) ?
N2 C3 . 1.363(3) ?
N3 C4 . 1.283(3) ?
N3 C5 . 1.482(3) ?
N4 C12 . 1.362(3) ?
N4 C13 . 1.362(3) ?
N5 C12 . 1.329(3) ?
N5 C14 . 1.354(3) ?
N6 C15 . 1.284(3) ?
N6 C16 . 1.480(3) ?
N7 C23 . 1.465(3) ?
N7 C25 . 1.471(3) ?
N8 C27 . 1.466(3) ?
N8 C29 . 1.471(3) ?
C1 C4 . 1.426(3) ?
C2 C3 . 1.365(4) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 H4 . 0.9300 ?
C5 C6 . 1.492(3) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.370(3) ?
C6 C11 . 1.379(4) ?
C7 C8 . 1.363(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.337(5) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.362(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.398(5) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
C12 C15 . 1.423(4) ?
C13 C14 . 1.366(4) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C16 C17 . 1.505(3) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C22 . 1.366(3) ?
C17 C18 . 1.384(3) ?
C18 C19 . 1.377(4) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.363(4) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.367(4) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.382(4) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 C24 . 1.514(4) ?
C23 H23A . 0.9700 ?
C23 H23B . 0.9700 ?
C24 H24A . 0.9600 ?
C24 H24B . 0.9600 ?
C24 H24C . 0.9600 ?
C25 C26 . 1.523(4) ?
C25 H25A . 0.9700 ?
C25 H25B . 0.9700 ?
C26 H26A . 0.9600 ?
C26 H26B . 0.9600 ?
C26 H26C . 0.9600 ?
C27 C28 . 1.514(4) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C28 H28A . 0.9600 ?
C28 H28B . 0.9600 ?
C28 H28C . 0.9600 ?
C29 C30 . 1.516(4) ?
C29 H29A . 0.9700 ?
C29 H29B . 0.9700 ?
C30 H30A . 0.9600 ?
C30 H30B . 0.9600 ?
C30 H30C . 0.9600 ?
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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N7 Ti1 N1 C2 . . . . -84.9(3) ?
N8 Ti1 N1 C2 . . . . 18.2(3) ?
N4 Ti1 N1 C2 . . . . 146.2(3) ?
N3 Ti1 N1 C2 . . . . -173.7(3) ?
N6 Ti1 N1 C2 . . . . 113.5(3) ?
N7 Ti1 N1 C1 . . . . 82.46(18) ?
N8 Ti1 N1 C1 . . . . -174.42(17) ?
N4 Ti1 N1 C1 . . . . -46.4(3) ?
N3 Ti1 N1 C1 . . . . -6.32(16) ?
N6 Ti1 N1 C1 . . . . -79.08(17) ?
N7 Ti1 N3 C4 . . . . -93.32(18) ?
N8 Ti1 N3 C4 . . . . 54.8(4) ?
N1 Ti1 N3 C4 . . . . 4.14(17) ?
N4 Ti1 N3 C4 . . . . 171.75(18) ?
N6 Ti1 N3 C4 . . . . 98.12(18) ?
N7 Ti1 N3 C5 . . . . 91.0(2) ?
N8 Ti1 N3 C5 . . . . -120.8(3) ?
N1 Ti1 N3 C5 . . . . -171.5(2) ?
N4 Ti1 N3 C5 . . . . -3.9(2) ?
N6 Ti1 N3 C5 . . . . -77.5(2) ?
N7 Ti1 N4 C12 . . . . -166.58(17) ?
N8 Ti1 N4 C12 . . . . 90.43(18) ?
N1 Ti1 N4 C12 . . . . -37.4(3) ?
N3 Ti1 N4 C12 . . . . -75.79(17) ?
N6 Ti1 N4 C12 . . . . -3.30(16) ?
N7 Ti1 N4 C13 . . . . 23.5(3) ?
N8 Ti1 N4 C13 . . . . -79.5(3) ?
N1 Ti1 N4 C13 . . . . 152.7(3) ?
N3 Ti1 N4 C13 . . . . 114.3(3) ?
N6 Ti1 N4 C13 . . . . -173.2(3) ?
N7 Ti1 N6 C15 . . . . 59.2(3) ?
N8 Ti1 N6 C15 . . . . -95.02(18) ?
N1 Ti1 N6 C15 . . . . 169.74(18) ?
N4 Ti1 N6 C15 . . . . 0.48(17) ?
N3 Ti1 N6 C15 . . . . 95.51(18) ?
N7 Ti1 N6 C16 . . . . -110.1(3) ?
N8 Ti1 N6 C16 . . . . 95.6(2) ?
N1 Ti1 N6 C16 . . . . 0.4(2) ?
N4 Ti1 N6 C16 . . . . -168.9(2) ?
N3 Ti1 N6 C16 . . . . -73.9(2) ?
N8 Ti1 N7 C23 . . . . 146.5(2) ?
N1 Ti1 N7 C23 . . . . -116.4(2) ?
N4 Ti1 N7 C23 . . . . 48.5(2) ?
N3 Ti1 N7 C23 . . . . -41.8(2) ?
N6 Ti1 N7 C23 . . . . -7.2(4) ?
N8 Ti1 N7 C25 . . . . -45.04(19) ?
N1 Ti1 N7 C25 . . . . 52.04(19) ?
N4 Ti1 N7 C25 . . . . -143.04(18) ?
N3 Ti1 N7 C25 . . . . 126.72(18) ?
N6 Ti1 N7 C25 . . . . 161.2(2) ?
N7 Ti1 N8 C27 . . . . 151.9(2) ?
N1 Ti1 N8 C27 . . . . 53.1(2) ?
N4 Ti1 N8 C27 . . . . -111.6(2) ?
N3 Ti1 N8 C27 . . . . 4.6(4) ?
N6 Ti1 N8 C27 . . . . -36.7(2) ?
N7 Ti1 N8 C29 . . . . -42.4(2) ?
N1 Ti1 N8 C29 . . . . -141.14(18) ?
N4 Ti1 N8 C29 . . . . 54.19(19) ?
N3 Ti1 N8 C29 . . . . 170.3(3) ?
N6 Ti1 N8 C29 . . . . 129.06(18) ?
C3 N2 C1 N1 . . . . 0.1(3) ?
C3 N2 C1 C4 . . . . -179.8(3) ?
C2 N1 C1 N2 . . . . -0.1(3) ?
Ti1 N1 C1 N2 . . . . -171.77(16) ?
C2 N1 C1 C4 . . . . 179.8(2) ?
Ti1 N1 C1 C4 . . . . 8.1(3) ?
C1 N1 C2 C3 . . . . 0.1(3) ?
Ti1 N1 C2 C3 . . . . 168.4(2) ?
C1 N2 C3 C2 . . . . 0.0(3) ?
N1 C2 C3 N2 . . . . 0.0(3) ?
C5 N3 C4 C1 . . . . 174.6(2) ?
Ti1 N3 C4 C1 . . . . -1.4(3) ?
N2 C1 C4 N3 . . . . 175.6(2) ?
N1 C1 C4 N3 . . . . -4.3(4) ?
C4 N3 C5 C6 . . . . 6.5(4) ?
Ti1 N3 C5 C6 . . . . -178.21(17) ?
N3 C5 C6 C7 . . . . 87.1(3) ?
N3 C5 C6 C11 . . . . -92.4(3) ?
C11 C6 C7 C8 . . . . 0.4(4) ?
C5 C6 C7 C8 . . . . -179.0(3) ?
C6 C7 C8 C9 . . . . -0.3(5) ?
C7 C8 C9 C10 . . . . 0.1(6) ?
C8 C9 C10 C11 . . . . 0.1(6) ?
C7 C6 C11 C10 . . . . -0.3(4) ?
C5 C6 C11 C10 . . . . 179.2(3) ?
C9 C10 C11 C6 . . . . 0.0(5) ?
C14 N5 C12 N4 . . . . 0.7(3) ?
C14 N5 C12 C15 . . . . -179.1(3) ?
C13 N4 C12 N5 . . . . -0.8(3) ?
Ti1 N4 C12 N5 . . . . -174.10(17) ?
C13 N4 C12 C15 . . . . 179.0(2) ?
Ti1 N4 C12 C15 . . . . 5.7(3) ?
C12 N4 C13 C14 . . . . 0.5(3) ?
Ti1 N4 C13 C14 . . . . 171.3(2) ?
C12 N5 C14 C13 . . . . -0.4(3) ?
N4 C13 C14 N5 . . . . -0.1(3) ?
C16 N6 C15 C12 . . . . 173.1(2) ?
Ti1 N6 C15 C12 . . . . 2.3(3) ?
N5 C12 C15 N6 . . . . 174.4(3) ?
N4 C12 C15 N6 . . . . -5.4(4) ?
C15 N6 C16 C17 . . . . 104.0(3) ?
Ti1 N6 C16 C17 . . . . -87.1(3) ?
N6 C16 C17 C22 . . . . 119.2(3) ?
N6 C16 C17 C18 . . . . -60.9(3) ?
C22 C17 C18 C19 . . . . 0.5(4) ?
C16 C17 C18 C19 . . . . -179.5(3) ?
C17 C18 C19 C20 . . . . -0.3(5) ?
C18 C19 C20 C21 . . . . -0.5(5) ?
C19 C20 C21 C22 . . . . 1.0(5) ?
C18 C17 C22 C21 . . . . 0.1(4) ?
C16 C17 C22 C21 . . . . -180.0(3) ?
C20 C21 C22 C17 . . . . -0.9(5) ?
C25 N7 C23 C24 . . . . 52.2(3) ?
Ti1 N7 C23 C24 . . . . -138.8(2) ?
C23 N7 C25 C26 . . . . 61.8(3) ?
Ti1 N7 C25 C26 . . . . -108.1(2) ?
C29 N8 C27 C28 . . . . 54.1(3) ?
Ti1 N8 C27 C28 . . . . -139.3(2) ?
C27 N8 C29 C30 . . . . 60.6(3) ?
Ti1 N8 C29 C30 . . . . -106.9(3) ?
