#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/01/2230166.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_2230166
loop_
_publ_author_name
'Cai, Xianfeng'
'Xu, Yingying'
'Nie, Wanli'
'Borzov, Maxim V.'
_publ_section_title
;
 {2-[(η⁵-Cyclopentadienyl)diphenylmethyl]-1H-imidazolido-κN}bis(N,N-diethylamido)titanium(IV)
;
_journal_coeditor_code           WM2469
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m549
_journal_page_last               m550
_journal_paper_doi               10.1107/S1600536811012396
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Ti (C4 H10 N)2 (C21 H16 N2)]'
_chemical_formula_moiety         'C29 H36 N4 Ti'
_chemical_formula_sum            'C29 H36 N4 Ti'
_chemical_formula_weight         488.52
_chemical_name_systematic
;
{2-[(η⁵-Cyclopentadienyl)diphenylmethyl]-1H-imidazolido-
κN}bis(N,N-diethylamido)titanium(IV)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.6030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6495(6)
_cell_length_b                   17.9486(12)
_cell_length_c                   9.1130(6)
_cell_measurement_reflns_used    5258
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      2.64
_cell_volume                     1324.27(15)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
SHELXTL (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII'
_diffrn_measurement_method       'φ and ω'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7145
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.9728
_exptl_absorpt_correction_T_min  0.8883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.208
_refine_ls_abs_structure_details 'Flack (1983), 2209 Friedel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         4906
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0956
_refine_ls_wR_factor_ref         0.1018
_reflns_number_gt                4031
_reflns_number_total             4906
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2469.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2230166
_cod_database_fobs_code          2230166
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.80413(5) 0.23594(2) 0.88291(5) 0.03379(13) Uani d . 1 . .
N N1 0.5871(3) 0.24357(15) 0.9268(3) 0.0402(5) Uani d . 1 . .
N N2 0.3929(3) 0.21126(16) 1.0254(4) 0.0546(8) Uani d . 1 . .
N N3 0.7642(3) 0.23863(19) 0.6661(3) 0.0484(5) Uani d . 1 . .
N N4 0.8943(3) 0.33169(14) 0.9552(3) 0.0423(6) Uani d . 1 . .
C C1 0.5246(3) 0.19024(16) 0.9950(4) 0.0371(6) Uani d . 1 . .
C C2 0.4852(4) 0.30452(18) 0.9156(4) 0.0514(9) Uani d . 1 . .
H H2 0.4947 0.3511 0.8747 0.062 Uiso calc R 1 . .
C C3 0.3696(5) 0.2835(2) 0.9755(5) 0.0592(10) Uani d . 1 . .
H H3 0.2854 0.3140 0.9818 0.071 Uiso calc R 1 . .
C C4 0.5952(3) 0.11126(15) 1.0097(3) 0.0347(6) Uani d . 1 . .
C C11 0.7649(3) 0.12130(15) 0.9937(3) 0.0354(6) Uani d . 1 . .
C C12 0.8975(3) 0.15962(18) 1.1051(4) 0.0433(7) Uani d . 1 . .
H H12 0.8977 0.1779 1.2007 0.052 Uiso calc R 1 . .
C C13 1.0270(4) 0.1656(2) 1.0498(4) 0.0547(9) Uani d . 1 . .
H H13 1.1282 0.1885 1.1008 0.066 Uiso calc R 1 . .
C C14 0.9777(4) 0.13112(19) 0.9038(5) 0.0572(10) Uani d . 1 . .
H H14 1.0407 0.1274 0.8399 0.069 Uiso calc R 1 . .
C C15 0.8150(4) 0.10237(16) 0.8682(4) 0.0455(8) Uani d . 1 . .
H H15 0.7537 0.0761 0.7787 0.055 Uiso calc R 1 . .
C C21 0.6162(3) 0.07332(17) 1.1669(3) 0.0390(7) Uani d . 1 . .
C C22 0.7484(4) 0.0259(2) 1.2372(4) 0.0585(9) Uani d . 1 . .
H H22 0.8285 0.0199 1.1918 0.070 Uiso calc R 1 . .
C C23 0.7638(6) -0.0125(3) 1.3726(5) 0.0729(13) Uani d . 1 . .
H H23 0.8511 -0.0455 1.4150 0.087 Uiso calc R 1 . .
C C24 0.6505(5) -0.0021(2) 1.4449(4) 0.0674(11) Uani d . 1 . .
H H24 0.6626 -0.0266 1.5382 0.081 Uiso calc R 1 . .
C C25 0.5211(5) 0.0442(2) 1.3793(4) 0.0667(11) Uani d . 1 . .
H H25 0.4436 0.0510 1.4275 0.080 Uiso calc R 1 . .
C C26 0.5025(4) 0.0819(2) 1.2406(4) 0.0519(8) Uani d . 1 . .
H H26 0.4123 0.1132 1.1969 0.062 Uiso calc R 1 . .
C C31 0.4818(3) 0.06271(16) 0.8743(3) 0.0371(6) Uani d . 1 . .
C C32 0.5116(4) -0.01293(19) 0.8684(4) 0.0516(8) Uani d . 1 . .
H H32 0.6011 -0.0342 0.9466 0.062 Uiso calc R 1 . .
C C33 0.4118(5) -0.0571(2) 0.7495(4) 0.0639(10) Uani d . 1 . .
H H33 0.4340 -0.1078 0.7485 0.077 Uiso calc R 1 . .
C C34 0.2792(5) -0.0267(2) 0.6321(5) 0.0609(11) Uani d . 1 . .
H H34 0.2116 -0.0565 0.5514 0.073 Uiso calc R 1 . .
C C35 0.2480(5) 0.0478(2) 0.6356(4) 0.0611(9) Uani d . 1 . .
H H35 0.1584 0.0688 0.5570 0.073 Uiso calc R 1 . .
C C36 0.3485(4) 0.09227(19) 0.7552(4) 0.0492(8) Uani d . 1 . .
H H36 0.3259 0.1429 0.7555 0.059 Uiso calc R 1 . .
C C41 0.8291(5) 0.2021(2) 0.5546(5) 0.0678(10) Uani d . 1 . .
H H41A 0.7439 0.2014 0.4514 0.081 Uiso calc R 1 . .
H H41B 0.8578 0.1509 0.5870 0.081 Uiso calc R 1 . .
C C42 0.9794(5) 0.2417(4) 0.5458(5) 0.0835(12) Uani d . 1 . .
H H42A 1.0255 0.2134 0.4818 0.125 Uiso calc R 1 . .
H H42B 1.0600 0.2467 0.6493 0.125 Uiso calc R 1 . .
H H42C 0.9482 0.2902 0.5006 0.125 Uiso calc R 1 . .
C C43 0.6389(5) 0.2954(2) 0.5932(5) 0.0649(10) Uani d . 1 . .
H H43A 0.6786 0.3270 0.5276 0.078 Uiso calc R 1 . .
H H43B 0.6253 0.3264 0.6749 0.078 Uiso calc R 1 . .
C C44 0.4723(6) 0.2641(3) 0.4946(6) 0.0979(16) Uani d . 1 . .
H H44A 0.4842 0.2335 0.4128 0.147 Uiso calc R 1 . .
H H44B 0.3977 0.3043 0.4490 0.147 Uiso calc R 1 . .
H H44C 0.4293 0.2347 0.5594 0.147 Uiso calc R 1 . .
C C51 0.9457(4) 0.38919(18) 0.8705(4) 0.0523(8) Uani d . 1 . .
H H51A 0.9370 0.3696 0.7686 0.063 Uiso calc R 1 . .
H H51B 1.0612 0.4004 0.9268 0.063 Uiso calc R 1 . .
C C52 0.8487(5) 0.4608(2) 0.8464(6) 0.0828(13) Uani d . 1 . .
H H52A 0.8870 0.4945 0.7848 0.124 Uiso calc R 1 . .
H H52B 0.8637 0.4830 0.9463 0.124 Uiso calc R 1 . .
H H52C 0.7336 0.4504 0.7927 0.124 Uiso calc R 1 . .
C C53 0.9123(5) 0.3530(2) 1.1150(5) 0.0635(10) Uani d . 1 . .
H H53A 0.8673 0.3134 1.1605 0.076 Uiso calc R 1 . .
H H53B 0.8463 0.3973 1.1103 0.076 Uiso calc R 1 . .
C C54 1.0848(7) 0.3683(4) 1.2218(6) 0.1085(19) Uani d . 1 . .
H H54A 1.1261 0.4116 1.1858 0.163 Uiso calc R 1 . .
H H54B 1.1535 0.3263 1.2223 0.163 Uiso calc R 1 . .
H H54C 1.0856 0.3770 1.3261 0.163 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
N3 Ti1 N4 . . 103.96(13) ?
N3 Ti1 N1 . . 111.06(10) ?
N4 Ti1 N1 . . 99.38(10) ?
N3 Ti1 C12 . . 143.42(14) ?
N4 Ti1 C12 . . 104.71(12) ?
N1 Ti1 C12 . . 86.06(10) ?
N3 Ti1 C13 . . 119.81(13) ?
N4 Ti1 C13 . . 96.74(13) ?
N1 Ti1 C13 . . 120.34(11) ?
C12 Ti1 C13 . . 34.29(11) ?
N3 Ti1 C11 . . 117.95(13) ?
N4 Ti1 C11 . . 137.59(11) ?
N1 Ti1 C11 . . 72.40(10) ?
C12 Ti1 C11 . . 34.94(11) ?
C13 Ti1 C11 . . 57.80(10) ?
N3 Ti1 C14 . . 88.97(14) ?
N4 Ti1 C14 . . 121.12(12) ?
N1 Ti1 C14 . . 129.20(11) ?
C12 Ti1 C14 . . 56.66(13) ?
C13 Ti1 C14 . . 34.21(13) ?
C11 Ti1 C14 . . 57.19(10) ?
N3 Ti1 C15 . . 87.91(13) ?
N4 Ti1 C15 . . 153.99(12) ?
N1 Ti1 C15 . . 97.66(10) ?
C12 Ti1 C15 . . 57.06(12) ?
C13 Ti1 C15 . . 57.54(13) ?
C11 Ti1 C15 . . 34.08(9) ?
C14 Ti1 C15 . . 34.70(11) ?
C1 N1 C2 . . 104.2(2) ?
C1 N1 Ti1 . . 125.6(2) ?
C2 N1 Ti1 . . 129.7(2) ?
C1 N2 C3 . . 103.8(3) ?
C43 N3 C41 . . 113.4(3) ?
C43 N3 Ti1 . . 109.1(2) ?
C41 N3 Ti1 . . 137.5(3) ?
C51 N4 C53 . . 113.6(3) ?
C51 N4 Ti1 . . 128.5(2) ?
C53 N4 Ti1 . . 117.9(2) ?
N2 C1 N1 . . 114.1(3) ?
N2 C1 C4 . . 126.5(3) ?
N1 C1 C4 . . 118.9(2) ?
C3 C2 N1 . . 106.9(3) ?
C3 C2 H2 . . 126.5 ?
N1 C2 H2 . . 126.5 ?
C2 C3 N2 . . 110.9(3) ?
C2 C3 H3 . . 124.6 ?
N2 C3 H3 . . 124.6 ?
C1 C4 C11 . . 104.4(2) ?
C1 C4 C21 . . 113.8(2) ?
C11 C4 C21 . . 109.7(2) ?
C1 C4 C31 . . 109.3(2) ?
C11 C4 C31 . . 110.5(2) ?
C21 C4 C31 . . 109.1(2) ?
C15 C11 C12 . . 107.4(3) ?
C15 C11 C4 . . 129.0(3) ?
C12 C11 C4 . . 123.3(3) ?
C15 C11 Ti1 . . 74.39(16) ?
C12 C11 Ti1 . . 71.46(16) ?
C4 C11 Ti1 . . 115.30(17) ?
C13 C12 C11 . . 109.4(3) ?
C13 C12 Ti1 . . 73.52(18) ?
C11 C12 Ti1 . . 73.60(16) ?
C13 C12 H12 . . 125.3 ?
C11 C12 H12 . . 125.3 ?
Ti1 C12 H12 . . 119.3 ?
C12 C13 C14 . . 107.3(3) ?
C12 C13 Ti1 . . 72.19(17) ?
C14 C13 Ti1 . . 73.47(18) ?
C12 C13 H13 . . 126.3 ?
C14 C13 H13 . . 126.3 ?
Ti1 C13 H13 . . 119.9 ?
C13 C14 C15 . . 109.0(3) ?
C13 C14 Ti1 . . 72.32(19) ?
C15 C14 Ti1 . . 73.90(17) ?
C13 C14 H14 . . 125.5 ?
C15 C14 H14 . . 125.5 ?
Ti1 C14 H14 . . 120.0 ?
C11 C15 C14 . . 106.9(3) ?
C11 C15 Ti1 . . 71.53(16) ?
C14 C15 Ti1 . . 71.40(18) ?
C11 C15 H15 . . 126.6 ?
C14 C15 H15 . . 126.6 ?
Ti1 C15 H15 . . 122.3 ?
C26 C21 C22 . . 117.2(3) ?
C26 C21 C4 . . 122.2(3) ?
C22 C21 C4 . . 120.6(3) ?
C23 C22 C21 . . 121.6(3) ?
C23 C22 H22 . . 119.2 ?
C21 C22 H22 . . 119.2 ?
C24 C23 C22 . . 120.1(4) ?
C24 C23 H23 . . 119.9 ?
C22 C23 H23 . . 119.9 ?
C25 C24 C23 . . 119.3(4) ?
C25 C24 H24 . . 120.3 ?
C23 C24 H24 . . 120.3 ?
C24 C25 C26 . . 120.9(4) ?
C24 C25 H25 . . 119.5 ?
C26 C25 H25 . . 119.5 ?
C21 C26 C25 . . 120.8(4) ?
C21 C26 H26 . . 119.6 ?
C25 C26 H26 . . 119.6 ?
C36 C31 C32 . . 117.4(3) ?
C36 C31 C4 . . 122.0(3) ?
C32 C31 C4 . . 120.5(3) ?
C33 C32 C31 . . 121.5(3) ?
C33 C32 H32 . . 119.3 ?
C31 C32 H32 . . 119.3 ?
C32 C33 C34 . . 120.3(4) ?
C32 C33 H33 . . 119.9 ?
C34 C33 H33 . . 119.9 ?
C35 C34 C33 . . 119.1(4) ?
C35 C34 H34 . . 120.4 ?
C33 C34 H34 . . 120.4 ?
C34 C35 C36 . . 120.5(4) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C31 C36 C35 . . 121.1(3) ?
C31 C36 H36 . . 119.4 ?
C35 C36 H36 . . 119.4 ?
N3 C41 C42 . . 111.8(3) ?
N3 C41 H41A . . 109.3 ?
C42 C41 H41A . . 109.3 ?
N3 C41 H41B . . 109.3 ?
C42 C41 H41B . . 109.3 ?
H41A C41 H41B . . 107.9 ?
C41 C42 H42A . . 109.5 ?
C41 C42 H42B . . 109.5 ?
H42A C42 H42B . . 109.5 ?
C41 C42 H42C . . 109.5 ?
H42A C42 H42C . . 109.5 ?
H42B C42 H42C . . 109.5 ?
N3 C43 C44 . . 114.1(4) ?
N3 C43 H43A . . 108.7 ?
C44 C43 H43A . . 108.7 ?
N3 C43 H43B . . 108.7 ?
C44 C43 H43B . . 108.7 ?
H43A C43 H43B . . 107.6 ?
C43 C44 H44A . . 109.5 ?
C43 C44 H44B . . 109.5 ?
H44A C44 H44B . . 109.5 ?
C43 C44 H44C . . 109.5 ?
H44A C44 H44C . . 109.5 ?
H44B C44 H44C . . 109.5 ?
N4 C51 C52 . . 115.1(3) ?
N4 C51 H51A . . 108.5 ?
C52 C51 H51A . . 108.5 ?
N4 C51 H51B . . 108.5 ?
C52 C51 H51B . . 108.5 ?
H51A C51 H51B . . 107.5 ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
N4 C53 C54 . . 115.5(4) ?
N4 C53 H53A . . 108.4 ?
C54 C53 H53A . . 108.4 ?
N4 C53 H53B . . 108.4 ?
C54 C53 H53B . . 108.4 ?
H53A C53 H53B . . 107.5 ?
C53 C54 H54A . . 109.5 ?
C53 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C53 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 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 N3 . 1.883(2) ?
Ti1 N4 . 1.906(2) ?
Ti1 N1 . 2.057(2) ?
Ti1 C12 . 2.341(3) ?
Ti1 C13 . 2.358(3) ?
Ti1 C11 . 2.368(3) ?
Ti1 C14 . 2.372(3) ?
Ti1 C15 . 2.405(3) ?
N1 C1 . 1.353(4) ?
N1 C2 . 1.386(4) ?
N2 C1 . 1.318(4) ?
N2 C3 . 1.365(5) ?
N3 C43 . 1.465(5) ?
N3 C41 . 1.476(4) ?
N4 C51 . 1.450(4) ?
N4 C53 . 1.460(5) ?
C1 C4 . 1.531(4) ?
C2 C3 . 1.351(5) ?
C2 H2 . 0.9300 ?
C3 H3 . 0.9300 ?
C4 C11 . 1.536(4) ?
C4 C21 . 1.539(4) ?
C4 C31 . 1.547(4) ?
C11 C15 . 1.399(4) ?
C11 C12 . 1.414(4) ?
C12 C13 . 1.385(4) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.391(5) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.425(5) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C21 C26 . 1.380(4) ?
C21 C22 . 1.388(5) ?
C22 C23 . 1.378(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.373(6) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.353(6) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.392(5) ?
C25 H25 . 0.9300 ?
C26 H26 . 0.9300 ?
C31 C36 . 1.381(4) ?
C31 C32 . 1.386(4) ?
C32 C33 . 1.375(5) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.377(6) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.368(5) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.383(5) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C41 C42 . 1.508(6) ?
C41 H41A . 0.9700 ?
C41 H41B . 0.9700 ?
C42 H42A . 0.9600 ?
C42 H42B . 0.9600 ?
C42 H42C . 0.9600 ?
C43 C44 . 1.512(6) ?
C43 H43A . 0.9700 ?
C43 H43B . 0.9700 ?
C44 H44A . 0.9600 ?
C44 H44B . 0.9600 ?
C44 H44C . 0.9600 ?
C51 C52 . 1.508(5) ?
C51 H51A . 0.9700 ?
C51 H51B . 0.9700 ?
C52 H52A . 0.9600 ?
C52 H52B . 0.9600 ?
C52 H52C . 0.9600 ?
C53 C54 . 1.492(6) ?
C53 H53A . 0.9700 ?
C53 H53B . 0.9700 ?
C54 H54A . 0.9600 ?
C54 H54B . 0.9600 ?
C54 H54C . 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
N3 Ti1 N1 C1 . . . . 116.2(3) ?
N4 Ti1 N1 C1 . . . . -134.7(2) ?
C12 Ti1 N1 C1 . . . . -30.5(3) ?
C13 Ti1 N1 C1 . . . . -31.2(3) ?
C11 Ti1 N1 C1 . . . . 2.4(2) ?
C14 Ti1 N1 C1 . . . . 9.4(3) ?
C15 Ti1 N1 C1 . . . . 25.5(3) ?
N3 Ti1 N1 C2 . . . . -73.5(3) ?
N4 Ti1 N1 C2 . . . . 35.5(3) ?
C12 Ti1 N1 C2 . . . . 139.8(3) ?
C13 Ti1 N1 C2 . . . . 139.1(3) ?
C11 Ti1 N1 C2 . . . . 172.6(3) ?
C14 Ti1 N1 C2 . . . . 179.7(3) ?
C15 Ti1 N1 C2 . . . . -164.2(3) ?
N4 Ti1 N3 C43 . . . . -64.0(2) ?
N1 Ti1 N3 C43 . . . . 42.0(3) ?
C12 Ti1 N3 C43 . . . . 155.3(2) ?
C13 Ti1 N3 C43 . . . . -170.4(2) ?
C11 Ti1 N3 C43 . . . . 122.6(2) ?
C14 Ti1 N3 C43 . . . . 174.1(3) ?
C15 Ti1 N3 C43 . . . . 139.4(2) ?
N4 Ti1 N3 C41 . . . . 112.6(4) ?
N1 Ti1 N3 C41 . . . . -141.4(3) ?
C12 Ti1 N3 C41 . . . . -28.1(4) ?
C13 Ti1 N3 C41 . . . . 6.2(4) ?
C11 Ti1 N3 C41 . . . . -60.8(4) ?
C14 Ti1 N3 C41 . . . . -9.3(4) ?
C15 Ti1 N3 C41 . . . . -44.0(4) ?
N3 Ti1 N4 C51 . . . . -9.0(3) ?
N1 Ti1 N4 C51 . . . . -123.6(3) ?
C12 Ti1 N4 C51 . . . . 148.1(3) ?
C13 Ti1 N4 C51 . . . . 114.1(3) ?
C11 Ti1 N4 C51 . . . . 162.3(2) ?
C14 Ti1 N4 C51 . . . . 88.4(3) ?
C15 Ti1 N4 C51 . . . . 106.1(3) ?
N3 Ti1 N4 C53 . . . . 169.3(3) ?
N1 Ti1 N4 C53 . . . . 54.7(3) ?
C12 Ti1 N4 C53 . . . . -33.6(3) ?
C13 Ti1 N4 C53 . . . . -67.6(3) ?
C11 Ti1 N4 C53 . . . . -19.4(3) ?
C14 Ti1 N4 C53 . . . . -93.3(3) ?
C15 Ti1 N4 C53 . . . . -75.6(3) ?
C3 N2 C1 N1 . . . . -0.9(4) ?
C3 N2 C1 C4 . . . . -172.4(3) ?
C2 N1 C1 N2 . . . . 1.0(4) ?
Ti1 N1 C1 N2 . . . . 173.3(2) ?
C2 N1 C1 C4 . . . . 173.2(2) ?
Ti1 N1 C1 C4 . . . . -14.5(4) ?
C1 N1 C2 C3 . . . . -0.6(4) ?
Ti1 N1 C2 C3 . . . . -172.5(2) ?
N1 C2 C3 N2 . . . . 0.2(5) ?
C1 N2 C3 C2 . . . . 0.4(4) ?
N2 C1 C4 C11 . . . . -168.7(3) ?
N1 C1 C4 C11 . . . . 20.1(3) ?
N2 C1 C4 C21 . . . . -49.1(4) ?
N1 C1 C4 C21 . . . . 139.7(3) ?
N2 C1 C4 C31 . . . . 73.1(4) ?
N1 C1 C4 C31 . . . . -98.1(3) ?
C1 C4 C11 C15 . . . . -107.5(3) ?
C21 C4 C11 C15 . . . . 130.2(3) ?
C31 C4 C11 C15 . . . . 9.9(4) ?
C1 C4 C11 C12 . . . . 66.2(3) ?
C21 C4 C11 C12 . . . . -56.1(3) ?
C31 C4 C11 C12 . . . . -176.4(3) ?
C1 C4 C11 Ti1 . . . . -17.5(3) ?
C21 C4 C11 Ti1 . . . . -139.78(19) ?
C31 C4 C11 Ti1 . . . . 99.9(2) ?
N3 Ti1 C11 C15 . . . . 30.9(2) ?
N4 Ti1 C11 C15 . . . . -139.5(2) ?
N1 Ti1 C11 C15 . . . . 135.9(2) ?
C12 Ti1 C11 C15 . . . . -114.9(3) ?
C13 Ti1 C11 C15 . . . . -78.4(2) ?
C14 Ti1 C11 C15 . . . . -37.6(2) ?
N3 Ti1 C11 C12 . . . . 145.87(18) ?
N4 Ti1 C11 C12 . . . . -24.5(2) ?
N1 Ti1 C11 C12 . . . . -109.15(18) ?
C13 Ti1 C11 C12 . . . . 36.54(19) ?
C14 Ti1 C11 C12 . . . . 77.4(2) ?
C15 Ti1 C11 C12 . . . . 114.9(3) ?
N3 Ti1 C11 C4 . . . . -95.3(2) ?
N4 Ti1 C11 C4 . . . . 94.3(2) ?
N1 Ti1 C11 C4 . . . . 9.69(19) ?
C12 Ti1 C11 C4 . . . . 118.8(3) ?
C13 Ti1 C11 C4 . . . . 155.4(3) ?
C14 Ti1 C11 C4 . . . . -163.8(3) ?
C15 Ti1 C11 C4 . . . . -126.2(3) ?
C15 C11 C12 C13 . . . . 0.9(3) ?
C4 C11 C12 C13 . . . . -174.0(3) ?
Ti1 C11 C12 C13 . . . . -65.4(2) ?
C15 C11 C12 Ti1 . . . . 66.3(2) ?
C4 C11 C12 Ti1 . . . . -108.6(2) ?
N3 Ti1 C12 C13 . . . . 60.3(3) ?
N4 Ti1 C12 C13 . . . . -80.2(2) ?
N1 Ti1 C12 C13 . . . . -178.9(2) ?
C11 Ti1 C12 C13 . . . . 116.6(3) ?
C14 Ti1 C12 C13 . . . . 37.6(2) ?
C15 Ti1 C12 C13 . . . . 79.3(2) ?
N3 Ti1 C12 C11 . . . . -56.3(2) ?
N4 Ti1 C12 C11 . . . . 163.17(17) ?
N1 Ti1 C12 C11 . . . . 64.50(17) ?
C13 Ti1 C12 C11 . . . . -116.6(3) ?
C14 Ti1 C12 C11 . . . . -79.0(2) ?
C15 Ti1 C12 C11 . . . . -37.26(16) ?
C11 C12 C13 C14 . . . . -0.2(4) ?
Ti1 C12 C13 C14 . . . . -65.6(2) ?
C11 C12 C13 Ti1 . . . . 65.4(2) ?
N3 Ti1 C13 C12 . . . . -143.4(2) ?
N4 Ti1 C13 C12 . . . . 106.3(2) ?
N1 Ti1 C13 C12 . . . . 1.3(3) ?
C11 Ti1 C13 C12 . . . . -37.2(2) ?
C14 Ti1 C13 C12 . . . . -115.0(3) ?
C15 Ti1 C13 C12 . . . . -77.8(2) ?
N3 Ti1 C13 C14 . . . . -28.4(2) ?
N4 Ti1 C13 C14 . . . . -138.76(19) ?
N1 Ti1 C13 C14 . . . . 116.21(19) ?
C12 Ti1 C13 C14 . . . . 115.0(3) ?
C11 Ti1 C13 C14 . . . . 77.7(2) ?
C15 Ti1 C13 C14 . . . . 37.12(18) ?
C12 C13 C14 C15 . . . . -0.6(4) ?
Ti1 C13 C14 C15 . . . . -65.3(2) ?
C12 C13 C14 Ti1 . . . . 64.7(2) ?
N3 Ti1 C14 C13 . . . . 155.6(2) ?
N4 Ti1 C14 C13 . . . . 49.9(2) ?
N1 Ti1 C14 C13 . . . . -87.7(2) ?
C12 Ti1 C14 C13 . . . . -37.70(19) ?
C11 Ti1 C14 C13 . . . . -79.7(2) ?
C15 Ti1 C14 C13 . . . . -116.6(3) ?
N3 Ti1 C14 C15 . . . . -87.8(2) ?
N4 Ti1 C14 C15 . . . . 166.45(19) ?
N1 Ti1 C14 C15 . . . . 28.9(3) ?
C12 Ti1 C14 C15 . . . . 78.9(2) ?
C13 Ti1 C14 C15 . . . . 116.6(3) ?
C11 Ti1 C14 C15 . . . . 36.88(18) ?
C12 C11 C15 C14 . . . . -1.2(3) ?
C4 C11 C15 C14 . . . . 173.2(3) ?
Ti1 C11 C15 C14 . . . . 63.1(2) ?
C12 C11 C15 Ti1 . . . . -64.3(2) ?
C4 C11 C15 Ti1 . . . . 110.2(3) ?
C13 C14 C15 C11 . . . . 1.2(4) ?
Ti1 C14 C15 C11 . . . . -63.2(2) ?
C13 C14 C15 Ti1 . . . . 64.3(2) ?
N3 Ti1 C15 C11 . . . . -152.97(19) ?
N4 Ti1 C15 C11 . . . . 88.6(3) ?
N1 Ti1 C15 C11 . . . . -42.0(2) ?
C12 Ti1 C15 C11 . . . . 38.23(17) ?
C13 Ti1 C15 C11 . . . . 79.2(2) ?
C14 Ti1 C15 C11 . . . . 115.8(3) ?
N3 Ti1 C15 C14 . . . . 91.2(2) ?
N4 Ti1 C15 C14 . . . . -27.2(4) ?
N1 Ti1 C15 C14 . . . . -157.8(2) ?
C12 Ti1 C15 C14 . . . . -77.6(2) ?
C13 Ti1 C15 C14 . . . . -36.6(2) ?
C11 Ti1 C15 C14 . . . . -115.8(3) ?
C1 C4 C21 C26 . . . . 38.4(4) ?
C11 C4 C21 C26 . . . . 154.9(3) ?
C31 C4 C21 C26 . . . . -84.0(3) ?
C1 C4 C21 C22 . . . . -144.5(3) ?
C11 C4 C21 C22 . . . . -28.0(4) ?
C31 C4 C21 C22 . . . . 93.1(3) ?
C26 C21 C22 C23 . . . . 1.5(6) ?
C4 C21 C22 C23 . . . . -175.7(4) ?
C21 C22 C23 C24 . . . . -2.6(7) ?
C22 C23 C24 C25 . . . . 2.1(7) ?
C23 C24 C25 C26 . . . . -0.7(6) ?
C22 C21 C26 C25 . . . . 0.0(5) ?
C4 C21 C26 C25 . . . . 177.1(3) ?
C24 C25 C26 C21 . . . . -0.4(6) ?
C1 C4 C31 C36 . . . . 5.5(4) ?
C11 C4 C31 C36 . . . . -108.9(3) ?
C21 C4 C31 C36 . . . . 130.5(3) ?
C1 C4 C31 C32 . . . . -174.7(3) ?
C11 C4 C31 C32 . . . . 71.0(3) ?
C21 C4 C31 C32 . . . . -49.7(3) ?
C36 C31 C32 C33 . . . . -0.5(5) ?
C4 C31 C32 C33 . . . . 179.6(3) ?
C31 C32 C33 C34 . . . . 0.4(6) ?
C32 C33 C34 C35 . . . . -0.2(6) ?
C33 C34 C35 C36 . . . . 0.2(6) ?
C32 C31 C36 C35 . . . . 0.5(5) ?
C4 C31 C36 C35 . . . . -179.6(3) ?
C34 C35 C36 C31 . . . . -0.4(6) ?
C43 N3 C41 C42 . . . . 91.0(4) ?
Ti1 N3 C41 C42 . . . . -85.5(5) ?
C41 N3 C43 C44 . . . . 74.6(4) ?
Ti1 N3 C43 C44 . . . . -107.9(4) ?
C53 N4 C51 C52 . . . . -62.0(4) ?
Ti1 N4 C51 C52 . . . . 116.3(3) ?
C51 N4 C53 C54 . . . . -62.7(5) ?
Ti1 N4 C53 C54 . . . . 118.7(4) ?
