#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/61/2206160.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_2206160
loop_
_publ_author_name
'Darwish, Wael'
'Harms, Klaus'
'Sundermeyer, Jörg'
_publ_section_title
'[N,N'-Diphenylureato(2{-})][phthalocyaninato(2{-})]titanium(IV)'
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1280
_journal_page_last               m1282
_journal_paper_doi               10.1107/S1600536805015850
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Ti (C32 H16 N8) (C13 H10 N2 O)]'
_chemical_formula_moiety         'C45 H26 N10 O Ti'
_chemical_formula_sum            'C45 H26 N10 O Ti'
_chemical_formula_weight         770.66
_chemical_name_systematic
;
[N,N'-Diphenylureato(2-)][phthalocyaninato(2-)]titanium(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 116.845(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8342(10)
_cell_length_b                   26.0933(19)
_cell_length_c                   12.4701(11)
_cell_measurement_reflns_used    10560
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      1.55
_cell_volume                     3435.7(5)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2003)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2001)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDS-2'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25798
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26.28
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.9615
_exptl_absorpt_correction_T_min  0.9229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.49
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.245
_refine_diff_density_min         -0.337
_refine_ls_extinction_coef       0.00083(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         6900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0405P)²] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                3564
_reflns_number_total             6900
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv6506.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2206160
_cod_database_fobs_code          2206160
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_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_type_symbol
C2 -0.2646(2) 0.08878(11) -0.1973(2) 0.0417(7) Uani d . 1 C
C3 -0.3900(3) 0.06647(11) -0.2455(2) 0.0436(7) Uani d . 1 C
C4 -0.5019(3) 0.07827(12) -0.3462(3) 0.0484(7) Uani d . 1 C
H4 -0.5048 0.1042 -0.4008 0.058 Uiso calc R 1 H
C5 -0.6086(3) 0.05102(12) -0.3642(3) 0.0510(7) Uani d . 1 C
H5 -0.6864 0.0581 -0.4329 0.061 Uiso calc R 1 H
C6 -0.6048(3) 0.01345(12) -0.2839(3) 0.0522(8) Uani d . 1 C
H6 -0.68 -0.0048 -0.2992 0.063 Uiso calc R 1 H
C7 -0.4941(3) 0.00188(11) -0.1817(3) 0.0483(7) Uani d . 1 C
H7 -0.4918 -0.0236 -0.1263 0.058 Uiso calc R 1 H
C8 -0.3867(2) 0.02932(11) -0.1643(2) 0.0425(7) Uani d . 1 C
C9 -0.2594(3) 0.03057(11) -0.0653(3) 0.0421(7) Uani d . 1 C
C11 -0.1117(3) 0.00527(11) 0.1260(2) 0.0425(7) Uani d . 1 C
C13 0.0889(3) 0.02535(11) 0.2470(3) 0.0435(7) Uani d . 1 C
C14 0.0521(3) -0.01314(11) 0.3088(3) 0.0437(7) Uani d . 1 C
C15 0.1166(3) -0.03543(11) 0.4207(3) 0.0497(7) Uani d . 1 C
H15 0.2022 -0.0267 0.4724 0.06 Uiso calc R 1 H
C16 0.0523(3) -0.07074(12) 0.4545(3) 0.0541(8) Uani d . 1 C
H16 0.0937 -0.086 0.5319 0.065 Uiso calc R 1 H
C17 -0.0726(3) -0.08470(12) 0.3775(3) 0.0548(8) Uani d . 1 C
H17 -0.1142 -0.1096 0.4026 0.066 Uiso calc R 1 H
C18 -0.1358(3) -0.06266(11) 0.2657(3) 0.0497(7) Uani d . 1 C
H18 -0.2203 -0.0722 0.2129 0.06 Uiso calc R 1 H
C19 -0.0728(3) -0.02622(11) 0.2323(3) 0.0423(7) Uani d . 1 C
C21 0.2405(2) 0.07591(11) 0.2281(2) 0.0405(7) Uani d . 1 C
C23 0.2404(2) 0.12946(11) 0.0894(2) 0.0396(6) Uani d . 1 C
C24 0.3699(2) 0.12712(11) 0.1848(2) 0.0430(7) Uani d . 1 C
C25 0.4791(3) 0.15248(12) 0.2004(3) 0.0478(7) Uani d . 1 C
H25 0.4795 0.1754 0.1413 0.057 Uiso calc R 1 H
C26 0.5883(3) 0.14296(12) 0.3065(3) 0.0528(8) Uani d . 1 C
H26 0.6648 0.1598 0.3204 0.063 Uiso calc R 1 H
C27 0.5876(3) 0.10918(12) 0.3927(3) 0.0496(7) Uani d . 1 C
H27 0.6634 0.1039 0.4647 0.059 Uiso calc R 1 H
C28 0.4791(3) 0.08329(11) 0.3757(3) 0.0466(7) Uani d . 1 C
H28 0.4794 0.0595 0.4336 0.056 Uiso calc R 1 H
C29 0.3694(2) 0.09328(11) 0.2708(2) 0.0415(7) Uani d . 1 C
C31 0.0884(2) 0.15994(11) -0.0943(2) 0.0424(7) Uani d . 1 C
C33 -0.1167(3) 0.14364(11) -0.2112(2) 0.0429(7) Uani d . 1 C
C34 -0.0742(3) 0.17591(11) -0.2801(2) 0.0425(7) Uani d . 1 C
C35 -0.1347(3) 0.19353(12) -0.3986(3) 0.0514(8) Uani d . 1 C
H35 -0.2224 0.1876 -0.448 0.062 Uiso calc R 1 H
C36 -0.0620(3) 0.21998(12) -0.4411(3) 0.0544(8) Uani d . 1 C
H36 -0.1002 0.2309 -0.5225 0.065 Uiso calc R 1 H
C37 0.0648(3) 0.23111(12) -0.3689(3) 0.0508(8) Uani d . 1 C
H37 0.1112 0.25 -0.401 0.061 Uiso calc R 1 H
C38 0.1244(3) 0.21490(11) -0.2504(3) 0.0468(7) Uani d . 1 C
H38 0.2107 0.2229 -0.2 0.056 Uiso calc R 1 H
C39 0.0536(3) 0.18650(11) -0.2075(2) 0.0412(7) Uani d . 1 C
C41 -0.1016(2) 0.17239(11) 0.1610(2) 0.0406(7) Uani d . 1 C
C43 0.1292(2) 0.17887(10) 0.2802(2) 0.0389(6) Uani d . 1 C
C44 0.2192(3) 0.20765(11) 0.2653(3) 0.0437(7) Uani d . 1 C
H44 0.2043 0.2183 0.1872 0.052 Uiso calc R 1 H
C45 0.3313(3) 0.22103(12) 0.3642(3) 0.0492(7) Uani d . 1 C
H45 0.3938 0.2399 0.353 0.059 Uiso calc R 1 H
C46 0.3531(3) 0.20716(12) 0.4790(3) 0.0517(8) Uani d . 1 C
H46 0.4301 0.2161 0.5465 0.062 Uiso calc R 1 H
C47 0.2611(3) 0.18017(12) 0.4936(3) 0.0540(8) Uani d . 1 C
H47 0.2741 0.1713 0.5722 0.065 Uiso calc R 1 H
C48 0.1496(3) 0.16566(12) 0.3951(2) 0.0484(7) Uani d . 1 C
H48 0.0874 0.1467 0.4066 0.058 Uiso calc R 1 H
C50 -0.3102(2) 0.14632(10) 0.0020(2) 0.0373(6) Uani d . 1 C
C51 -0.3844(2) 0.11166(12) 0.0261(2) 0.0441(7) Uani d . 1 C
H51 -0.3463 0.0868 0.0878 0.053 Uiso calc R 1 H
C52 -0.5153(3) 0.11366(12) -0.0409(3) 0.0477(7) Uani d . 1 C
H52 -0.5668 0.0895 -0.0264 0.057 Uiso calc R 1 H
C53 -0.5705(3) 0.15030(11) -0.1278(3) 0.0480(7) Uani d . 1 C
H53 -0.66 0.1511 -0.1737 0.058 Uiso calc R 1 H
C54 -0.4980(3) 0.18556(11) -0.1490(3) 0.0486(7) Uani d . 1 C
H54 -0.5369 0.2115 -0.2079 0.058 Uiso calc R 1 H
C55 -0.3666(3) 0.18351(11) -0.0840(3) 0.0448(7) Uani d . 1 C
H55 -0.3158 0.2079 -0.0992 0.054 Uiso calc R 1 H
N1 -0.1871(2) 0.06698(8) -0.08677(19) 0.0398(5) Uani d . 1 N
N10 -0.2257(2) 0.00180(9) 0.0323(2) 0.0451(6) Uani d . 1 N
N12 -0.0137(2) 0.03771(9) 0.1383(2) 0.0420(6) Uani d . 1 N
N20 0.2059(2) 0.04332(9) 0.2894(2) 0.0427(6) Uani d . 1 N
N22 0.16339(19) 0.09827(9) 0.11829(19) 0.0395(5) Uani d . 1 N
N30 0.2058(2) 0.15854(9) -0.0075(2) 0.0439(6) Uani d . 1 N
N32 -0.0175(2) 0.13546(9) -0.09667(19) 0.0414(5) Uani d . 1 N
N40 -0.2320(2) 0.12399(9) -0.2549(2) 0.0443(6) Uani d . 1 N
N42 0.01951(19) 0.16056(9) 0.17731(19) 0.0400(5) Uani d . 1 N
N49 -0.17500(19) 0.14208(8) 0.06171(19) 0.0394(5) Uani d . 1 N
Ti1 -0.03397(4) 0.10668(2) 0.04952(4) 0.03871(14) Uani d . 1 Ti
O41 -0.13570(18) 0.20112(8) 0.21765(18) 0.0568(6) Uani d . 1 O
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 0 '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'
O O 0.0106 0.006 '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_publ_flag
N40 C2 N1 126.8(2) ?
N40 C2 C3 123.2(3) ?
N1 C2 C3 110.0(2) ?
C4 C3 C8 121.1(3) ?
C4 C3 C2 131.8(3) ?
C8 C3 C2 106.9(2) ?
C5 C4 C3 117.6(3) ?
C5 C4 H4 121.2 ?
C3 C4 H4 121.2 ?
C4 C5 C6 121.3(3) ?
C4 C5 H5 119.4 ?
C6 C5 H5 119.4 ?
C7 C6 C5 121.7(3) ?
C7 C6 H6 119.1 ?
C5 C6 H6 119.1 ?
C6 C7 C8 116.7(3) ?
C6 C7 H7 121.6 ?
C8 C7 H7 121.6 ?
C7 C8 C3 121.6(3) ?
C7 C8 C9 131.9(3) ?
C3 C8 C9 106.3(2) ?
N10 C9 N1 127.5(2) ?
N10 C9 C8 122.2(3) ?
N1 C9 C8 110.2(2) ?
N10 C11 N12 127.1(3) ?
N10 C11 C19 122.9(3) ?
N12 C11 C19 110.0(2) ?
N20 C13 N12 127.1(3) ?
N20 C13 C14 123.0(3) ?
N12 C13 C14 109.9(2) ?
C15 C14 C19 121.4(3) ?
C15 C14 C13 131.9(3) ?
C19 C14 C13 106.7(2) ?
C16 C15 C14 117.5(3) ?
C16 C15 H15 121.3 ?
C14 C15 H15 121.3 ?
C15 C16 C17 121.5(3) ?
C15 C16 H16 119.3 ?
C17 C16 H16 119.3 ?
C18 C17 C16 120.6(3) ?
C18 C17 H17 119.7 ?
C16 C17 H17 119.7 ?
C17 C18 C19 118.2(3) ?
C17 C18 H18 120.9 ?
C19 C18 H18 120.9 ?
C18 C19 C14 120.8(3) ?
C18 C19 C11 132.4(3) ?
C14 C19 C11 106.8(2) ?
N20 C21 N22 127.1(2) ?
N20 C21 C29 122.6(3) ?
N22 C21 C29 110.3(2) ?
N30 C23 N22 127.2(2) ?
N30 C23 C24 123.1(2) ?
N22 C23 C24 109.7(2) ?
C25 C24 C29 121.6(3) ?
C25 C24 C23 131.7(3) ?
C29 C24 C23 106.7(2) ?
C24 C25 C26 117.0(3) ?
C24 C25 H25 121.5 ?
C26 C25 H25 121.5 ?
C25 C26 C27 121.4(3) ?
C25 C26 H26 119.3 ?
C27 C26 H26 119.3 ?
C28 C27 C26 121.4(3) ?
C28 C27 H27 119.3 ?
C26 C27 H27 119.3 ?
C27 C28 C29 117.5(3) ?
C27 C28 H28 121.3 ?
C29 C28 H28 121.3 ?
C28 C29 C24 121.2(3) ?
C28 C29 C21 132.1(3) ?
C24 C29 C21 106.7(2) ?
N30 C31 N32 127.4(3) ?
N30 C31 C39 122.7(2) ?
N32 C31 C39 109.8(2) ?
N40 C33 N32 126.7(2) ?
N40 C33 C34 123.4(2) ?
N32 C33 C34 109.9(2) ?
C39 C34 C35 120.5(3) ?
C39 C34 C33 107.2(2) ?
C35 C34 C33 132.1(3) ?
C36 C35 C34 117.4(3) ?
C36 C35 H35 121.3 ?
C34 C35 H35 121.3 ?
C35 C36 C37 122.3(3) ?
C35 C36 H36 118.9 ?
C37 C36 H36 118.9 ?
C38 C37 C36 120.5(3) ?
C38 C37 H37 119.7 ?
C36 C37 H37 119.7 ?
C37 C38 C39 117.8(3) ?
C37 C38 H38 121.1 ?
C39 C38 H38 121.1 ?
C38 C39 C34 121.4(3) ?
C38 C39 C31 132.0(3) ?
C34 C39 C31 106.5(2) ?
O41 C41 N42 130.0(3) y
O41 C41 N49 129.0(2) y
N42 C41 N49 101.1(2) y
O41 C41 Ti1 175.8(2) ?
N42 C41 Ti1 51.23(13) ?
N49 C41 Ti1 50.05(12) ?
C44 C43 C48 119.3(3) ?
C44 C43 N42 120.1(2) ?
C48 C43 N42 120.5(2) ?
C43 C44 C45 120.1(3) ?
C43 C44 H44 119.9 ?
C45 C44 H44 119.9 ?
C46 C45 C44 120.7(3) ?
C46 C45 H45 119.6 ?
C44 C45 H45 119.6 ?
C47 C46 C45 118.8(3) ?
C47 C46 H46 120.6 ?
C45 C46 H46 120.6 ?
C46 C47 C48 121.0(3) ?
C46 C47 H47 119.5 ?
C48 C47 H47 119.5 ?
C43 C48 C47 119.9(3) ?
C43 C48 H48 120 ?
C47 C48 H48 120 ?
C55 C50 C51 119.9(2) ?
C55 C50 N49 119.7(2) ?
C51 C50 N49 120.4(2) ?
C50 C51 C52 119.3(3) ?
C50 C51 H51 120.4 ?
C52 C51 H51 120.4 ?
C53 C52 C51 120.4(3) ?
C53 C52 H52 119.8 ?
C51 C52 H52 119.8 ?
C54 C53 C52 120.5(3) ?
C54 C53 H53 119.7 ?
C52 C53 H53 119.7 ?
C53 C54 C55 119.8(3) ?
C53 C54 H54 120.1 ?
C55 C54 H54 120.1 ?
C50 C55 C54 120.1(3) ?
C50 C55 H55 119.9 ?
C54 C55 H55 119.9 ?
C9 N1 C2 106.5(2) ?
C9 N1 Ti1 124.19(18) ?
C2 N1 Ti1 122.73(18) ?
C9 N10 C11 122.2(2) ?
C11 N12 C13 106.5(2) ?
C11 N12 Ti1 125.65(18) ?
C13 N12 Ti1 124.26(18) ?
C13 N20 C21 122.4(2) ?
C21 N22 C23 106.7(2) ?
C21 N22 Ti1 124.14(16) ?
C23 N22 Ti1 124.91(18) ?
C31 N30 C23 122.7(2) ?
C33 N32 C31 106.5(2) ?
C33 N32 Ti1 126.11(17) ?
C31 N32 Ti1 126.20(18) ?
C33 N40 C2 122.9(2) ?
C41 N42 C43 121.0(2) ?
C41 N42 Ti1 96.02(16) y
C43 N42 Ti1 141.22(17) ?
C41 N49 C50 121.3(2) ?
C41 N49 Ti1 97.17(16) y
C50 N49 Ti1 141.41(17) ?
N49 Ti1 N42 65.42(8) ?
N49 Ti1 N32 108.59(9) y
N42 Ti1 N32 109.04(9) y
N49 Ti1 N12 105.29(9) y
N42 Ti1 N12 105.45(9) y
N32 Ti1 N12 139.10(9) y
N49 Ti1 N22 147.07(9) y
N42 Ti1 N22 81.67(8) y
N32 Ti1 N22 82.40(8) y
N12 Ti1 N22 81.50(9) y
N49 Ti1 N1 81.00(8) y
N42 Ti1 N1 146.41(8) y
N32 Ti1 N1 81.73(9) y
N12 Ti1 N1 81.60(9) y
N22 Ti1 N1 131.86(8) y
N49 Ti1 C41 32.78(8) ?
N42 Ti1 C41 32.75(8) ?
N32 Ti1 C41 114.52(9) ?
N12 Ti1 C41 106.38(9) ?
N22 Ti1 C41 114.30(8) ?
N1 Ti1 C41 113.66(8) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C2 N40 1.327(3) ?
C2 N1 1.386(3) ?
C2 C3 1.448(4) ?
C3 C4 1.387(4) ?
C3 C8 1.389(4) ?
C4 C5 1.377(4) ?
C4 H4 0.95 ?
C5 C6 1.387(4) ?
C5 H5 0.95 ?
C6 C7 1.387(4) ?
C6 H6 0.95 ?
C7 C8 1.387(4) ?
C7 H7 0.95 ?
C8 C9 1.454(4) ?
C9 N10 1.328(3) ?
C9 N1 1.384(3) ?
C11 N10 1.331(3) ?
C11 N12 1.387(3) ?
C11 C19 1.446(4) ?
C13 N20 1.325(3) ?
C13 N12 1.389(3) ?
C13 C14 1.448(4) ?
C14 C15 1.381(4) ?
C14 C19 1.391(4) ?
C15 C16 1.377(4) ?
C15 H15 0.95 ?
C16 C17 1.399(4) ?
C16 H16 0.95 ?
C17 C18 1.375(4) ?
C17 H17 0.95 ?
C18 C19 1.383(4) ?
C18 H18 0.95 ?
C21 N20 1.326(3) ?
C21 N22 1.385(3) ?
C21 C29 1.443(4) ?
C23 N30 1.326(3) ?
C23 N22 1.385(3) ?
C23 C24 1.456(4) ?
C24 C25 1.385(4) ?
C24 C29 1.391(4) ?
C25 C26 1.392(4) ?
C25 H25 0.95 ?
C26 C27 1.393(4) ?
C26 H26 0.95 ?
C27 C28 1.380(4) ?
C27 H27 0.95 ?
C28 C29 1.390(4) ?
C28 H28 0.95 ?
C31 N30 1.320(3) ?
C31 N32 1.395(3) ?
C31 C39 1.456(4) ?
C33 N40 1.323(3) ?
C33 N32 1.395(3) ?
C33 C34 1.446(4) ?
C34 C39 1.395(4) ?
C34 C35 1.397(4) ?
C35 C36 1.382(4) ?
C35 H35 0.95 ?
C36 C37 1.389(4) ?
C36 H36 0.95 ?
C37 C38 1.385(4) ?
C37 H37 0.95 ?
C38 C39 1.393(4) ?
C38 H38 0.95 ?
C41 O41 1.217(3) y
C41 N42 1.389(3) y
C41 N49 1.393(3) y
C41 Ti1 2.553(3) ?
C43 C44 1.383(4) ?
C43 C48 1.385(4) ?
C43 N42 1.434(3) ?
C44 C45 1.388(4) ?
C44 H44 0.95 ?
C45 C46 1.382(4) ?
C45 H45 0.95 ?
C46 C47 1.376(4) ?
C46 H46 0.95 ?
C47 C48 1.388(4) ?
C47 H47 0.95 ?
C48 H48 0.95 ?
C50 C55 1.375(4) ?
C50 C51 1.385(4) ?
C50 N49 1.432(3) ?
C51 C52 1.390(4) ?
C51 H51 0.95 ?
C52 C53 1.370(4) ?
C52 H52 0.95 ?
C53 C54 1.363(4) ?
C53 H53 0.95 ?
C54 C55 1.392(4) ?
C54 H54 0.95 ?
C55 H55 0.95 ?
N1 Ti1 2.113(2) y
N12 Ti1 2.069(2) y
N22 Ti1 2.105(2) y
N32 Ti1 2.060(2) y
N42 Ti1 2.001(2) y
N49 Ti1 1.972(2) y
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
N40 C2 C3 C4 -7.9(5)
N1 C2 C3 C4 173.6(3)
N40 C2 C3 C8 176.5(2)
N1 C2 C3 C8 -2.0(3)
C8 C3 C4 C5 -1.5(4)
C2 C3 C4 C5 -176.6(3)
C3 C4 C5 C6 0.6(4)
C4 C5 C6 C7 0.5(5)
C5 C6 C7 C8 -0.7(4)
C6 C7 C8 C3 -0.2(4)
C6 C7 C8 C9 174.4(3)
C4 C3 C8 C7 1.3(4)
C2 C3 C8 C7 177.4(2)
C4 C3 C8 C9 -174.5(3)
C2 C3 C8 C9 1.7(3)
C7 C8 C9 N10 0.6(5)
C3 C8 C9 N10 175.8(2)
C7 C8 C9 N1 -176.0(3)
C3 C8 C9 N1 -0.9(3)
N20 C13 C14 C15 6.8(5)
N12 C13 C14 C15 -175.8(3)
N20 C13 C14 C19 -173.9(3)
N12 C13 C14 C19 3.6(3)
C19 C14 C15 C16 -0.8(4)
C13 C14 C15 C16 178.5(3)
C14 C15 C16 C17 1.7(5)
C15 C16 C17 C18 -1.1(5)
C16 C17 C18 C19 -0.5(4)
C17 C18 C19 C14 1.4(4)
C17 C18 C19 C11 -177.1(3)
C15 C14 C19 C18 -0.8(4)
C13 C14 C19 C18 179.7(3)
C15 C14 C19 C11 178.1(3)
C13 C14 C19 C11 -1.4(3)
N10 C11 C19 C18 -3.0(5)
N12 C11 C19 C18 177.5(3)
N10 C11 C19 C14 178.3(3)
N12 C11 C19 C14 -1.2(3)
N30 C23 C24 C25 1.7(5)
N22 C23 C24 C25 -177.0(3)
N30 C23 C24 C29 179.5(2)
N22 C23 C24 C29 0.8(3)
C29 C24 C25 C26 -0.5(4)
C23 C24 C25 C26 177.1(3)
C24 C25 C26 C27 0.3(4)
C25 C26 C27 C28 0.9(5)
C26 C27 C28 C29 -1.8(4)
C27 C28 C29 C24 1.6(4)
C27 C28 C29 C21 -175.7(3)
C25 C24 C29 C28 -0.5(4)
C23 C24 C29 C28 -178.6(2)
C25 C24 C29 C21 177.5(3)
C23 C24 C29 C21 -0.6(3)
N20 C21 C29 C28 -1.8(5)
N22 C21 C29 C28 177.9(3)
N20 C21 C29 C24 -179.4(2)
N22 C21 C29 C24 0.2(3)
N40 C33 C34 C39 -176.3(3)
N32 C33 C34 C39 1.5(3)
N40 C33 C34 C35 -0.2(5)
N32 C33 C34 C35 177.5(3)
C39 C34 C35 C36 2.2(4)
C33 C34 C35 C36 -173.4(3)
C34 C35 C36 C37 -2.9(5)
C35 C36 C37 C38 1.3(5)
C36 C37 C38 C39 1.2(4)
C37 C38 C39 C34 -1.9(4)
C37 C38 C39 C31 173.4(3)
C35 C34 C39 C38 0.2(4)
C33 C34 C39 C38 176.8(3)
C35 C34 C39 C31 -176.1(3)
C33 C34 C39 C31 0.5(3)
N30 C31 C39 C38 -1.0(5)
N32 C31 C39 C38 -178.1(3)
N30 C31 C39 C34 174.8(3)
N32 C31 C39 C34 -2.3(3)
C48 C43 C44 C45 3.0(4)
N42 C43 C44 C45 -173.5(2)
C43 C44 C45 C46 -1.9(4)
C44 C45 C46 C47 -0.5(4)
C45 C46 C47 C48 1.8(5)
C44 C43 C48 C47 -1.7(4)
N42 C43 C48 C47 174.8(3)
C46 C47 C48 C43 -0.7(5)
C55 C50 C51 C52 2.7(4)
N49 C50 C51 C52 -174.1(2)
C50 C51 C52 C53 -1.6(4)
C51 C52 C53 C54 -0.6(4)
C52 C53 C54 C55 1.7(4)
C51 C50 C55 C54 -1.7(4)
N49 C50 C55 C54 175.2(2)
C53 C54 C55 C50 -0.6(4)
N10 C9 N1 C2 -176.8(2)
C8 C9 N1 C2 -0.4(3)
N10 C9 N1 Ti1 -24.8(4)
C8 C9 N1 Ti1 151.65(18)
N40 C2 N1 C9 -177.0(2)
C3 C2 N1 C9 1.4(3)
N40 C2 N1 Ti1 30.5(3)
C3 C2 N1 Ti1 -151.09(17)
N1 C9 N10 C11 0.3(4)
C8 C9 N10 C11 -175.7(3)
N12 C11 N10 C9 0.3(4)
C19 C11 N10 C9 -179.1(2)
N10 C11 N12 C13 -176.1(3)
C19 C11 N12 C13 3.4(3)
N10 C11 N12 Ti1 24.6(4)
C19 C11 N12 Ti1 -155.90(18)
N20 C13 N12 C11 173.0(3)
C14 C13 N12 C11 -4.3(3)
N20 C13 N12 Ti1 -27.3(4)
C14 C13 N12 Ti1 155.39(18)
N12 C13 N20 C21 -1.8(4)
C14 C13 N20 C21 175.2(3)
N22 C21 N20 C13 4.1(4)
C29 C21 N20 C13 -176.3(3)
N20 C21 N22 C23 179.9(3)
C29 C21 N22 C23 0.3(3)
N20 C21 N22 Ti1 22.3(4)
C29 C21 N22 Ti1 -157.37(17)
N30 C23 N22 C21 -179.3(2)
C24 C23 N22 C21 -0.7(3)
N30 C23 N22 Ti1 -21.9(4)
C24 C23 N22 Ti1 156.75(17)
N32 C31 N30 C23 4.8(4)
C39 C31 N30 C23 -171.7(2)
N22 C23 N30 C31 -2.4(4)
C24 C23 N30 C31 179.1(3)
N40 C33 N32 C31 174.8(3)
C34 C33 N32 C31 -2.9(3)
N40 C33 N32 Ti1 -17.1(4)
C34 C33 N32 Ti1 165.30(17)
N30 C31 N32 C33 -173.7(3)
C39 C31 N32 C33 3.2(3)
N30 C31 N32 Ti1 18.1(4)
C39 C31 N32 Ti1 -164.98(17)
N32 C33 N40 C2 -7.2(4)
C34 C33 N40 C2 170.2(3)
N1 C2 N40 C33 -0.7(4)
C3 C2 N40 C33 -178.9(3)
O41 C41 N42 C43 6.9(5)
N49 C41 N42 C43 -172.7(2)
Ti1 C41 N42 C43 -167.9(3)
O41 C41 N42 Ti1 174.8(3)
N49 C41 N42 Ti1 -4.8(2)
C44 C43 N42 C41 -123.4(3)
C48 C43 N42 C41 60.1(4)
C44 C43 N42 Ti1 76.0(4)
C48 C43 N42 Ti1 -100.5(3)
O41 C41 N49 C50 8.1(4)
N42 C41 N49 C50 -172.2(2)
Ti1 C41 N49 C50 -177.1(3)
O41 C41 N49 Ti1 -174.7(3)
N42 C41 N49 Ti1 4.9(2)
C55 C50 N49 C41 84.1(3)
C51 C50 N49 C41 -99.1(3)
C55 C50 N49 Ti1 -91.4(3)
C51 C50 N49 Ti1 85.5(3)
C41 N49 Ti1 N42 -3.66(15)
C50 N49 Ti1 N42 172.4(3)
C41 N49 Ti1 N32 -106.65(16)
C50 N49 Ti1 N32 69.4(3)
C41 N49 Ti1 N12 96.63(16)
C50 N49 Ti1 N12 -87.3(3)
C41 N49 Ti1 N22 -1.4(3)
C50 N49 Ti1 N22 174.7(2)
C41 N49 Ti1 N1 175.29(17)
C50 N49 Ti1 N1 -8.6(3)
C50 N49 Ti1 C41 176.1(4)
C41 N42 Ti1 N49 3.67(15)
C43 N42 Ti1 N49 167.0(3)
C41 N42 Ti1 N32 105.96(16)
C43 N42 Ti1 N32 -90.7(3)
C41 N42 Ti1 N12 -96.37(16)
C43 N42 Ti1 N12 67.0(3)
C41 N42 Ti1 N22 -175.10(17)
C43 N42 Ti1 N22 -11.7(3)
C41 N42 Ti1 N1 1.8(3)
C43 N42 Ti1 N1 165.2(2)
C43 N42 Ti1 C41 163.4(4)
C33 N32 Ti1 N49 -46.2(2)
C31 N32 Ti1 N49 119.7(2)
C33 N32 Ti1 N42 -115.8(2)
C31 N32 Ti1 N42 50.1(2)
C33 N32 Ti1 N12 98.2(2)
C31 N32 Ti1 N12 -95.9(2)
C33 N32 Ti1 N22 165.8(2)
C31 N32 Ti1 N22 -28.3(2)
C33 N32 Ti1 N1 31.4(2)
C31 N32 Ti1 N1 -162.7(2)
C33 N32 Ti1 C41 -80.9(2)
C31 N32 Ti1 C41 85.0(2)
C11 N12 Ti1 N49 45.1(2)
C13 N12 Ti1 N49 -110.8(2)
C11 N12 Ti1 N42 113.2(2)
C13 N12 Ti1 N42 -42.6(2)
C11 N12 Ti1 N32 -100.0(2)
C13 N12 Ti1 N32 104.1(2)
C11 N12 Ti1 N22 -167.9(2)
C13 N12 Ti1 N22 36.3(2)
C11 N12 Ti1 N1 -33.2(2)
C13 N12 Ti1 N1 171.0(2)
C11 N12 Ti1 C41 79.2(2)
C13 N12 Ti1 C41 -76.7(2)
C21 N22 Ti1 N49 70.9(3)
C23 N22 Ti1 N49 -82.7(3)
C21 N22 Ti1 N42 73.0(2)
C23 N22 Ti1 N42 -80.7(2)
C21 N22 Ti1 N32 -176.4(2)
C23 N22 Ti1 N32 30.0(2)
C21 N22 Ti1 N12 -34.2(2)
C23 N22 Ti1 N12 172.2(2)
C21 N22 Ti1 N1 -104.8(2)
C23 N22 Ti1 N1 101.6(2)
C21 N22 Ti1 C41 70.0(2)
C23 N22 Ti1 C41 -83.6(2)
C9 N1 Ti1 N49 -74.0(2)
C2 N1 Ti1 N49 73.63(19)
C9 N1 Ti1 N42 -72.3(3)
C2 N1 Ti1 N42 75.3(2)
C9 N1 Ti1 N32 175.5(2)
C2 N1 Ti1 N32 -36.80(19)
C9 N1 Ti1 N12 33.0(2)
C2 N1 Ti1 N12 -179.3(2)
C9 N1 Ti1 N22 103.6(2)
C2 N1 Ti1 N22 -108.8(2)
C9 N1 Ti1 C41 -71.3(2)
C2 N1 Ti1 C41 76.4(2)
O41 C41 Ti1 N49 78(3)
N42 C41 Ti1 N49 -173.8(3)
O41 C41 Ti1 N42 -108(3)
N49 C41 Ti1 N42 173.8(3)
O41 C41 Ti1 N32 164(3)
N42 C41 Ti1 N32 -87.35(17)
N49 C41 Ti1 N32 86.49(17)
O41 C41 Ti1 N12 -15(3)
N42 C41 Ti1 N12 93.24(17)
N49 C41 Ti1 N12 -92.93(16)
O41 C41 Ti1 N22 -103(3)
N42 C41 Ti1 N22 5.32(18)
N49 C41 Ti1 N22 179.15(15)
O41 C41 Ti1 N1 73(3)
N42 C41 Ti1 N1 -178.91(15)
N49 C41 Ti1 N1 -5.08(18)
