#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:38:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179387 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/84/4328470.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_4328470
loop_
_publ_author_name
'Elisabeth Seikel'
'Benjamin Oelkers'
'Jörg Sundermeyer'
_publ_section_title
;
 Axial Functionalization of Sterically Hindered Titanium Phthalocyanines
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2709
_journal_page_last               2717
_journal_paper_doi               10.1021/ic202749v
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C64 H72 N8 O Ti, 3(C6 H6)'
_chemical_formula_sum            'C82 H90 N8 O Ti'
_chemical_formula_weight         1251.49
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2y'
_symmetry_space_group_name_H-M   'I 1 2/m 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                 111.031(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.2868(11)
_cell_length_b                   18.8506(11)
_cell_length_c                   14.4279(12)
_cell_measurement_reflns_used    3645
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      1.76
_cell_volume                     3373.0(5)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Giacovazzo et al, 2004)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_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  0.0997
_diffrn_reflns_av_sigmaI/netI    0.1407
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11419
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.9681
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       plate
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.1685
_refine_ls_R_factor_gt           0.0628
_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)+(0.0695P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1359
_refine_ls_wR_factor_ref         0.1689
_reflns_number_gt                1568
_reflns_number_total             3685
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202749v_si_004.cif
_cod_data_source_block           es-174
_cod_original_cell_volume        3373.0(4)
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               4328470
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
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 0.7222(2) 0.06198(18) 0.0818(2) 0.0343(7) Uani 1 1 d .
C2 C 0.5946(3) 0.14607(18) 0.0323(2) 0.0366(8) Uani 1 1 d .
C3 C 0.7782(3) 0.13046(18) 0.1010(2) 0.0389(8) Uani 1 1 d .
C4 C 0.8857(3) 0.1495(2) 0.1436(2) 0.0461(9) Uani 1 1 d .
H4 H 0.9395 0.1137 0.1656 0.055 Uiso 1 1 calc R
C5 C 0.9156(3) 0.2206(2) 0.1545(2) 0.0497(10) Uani 1 1 d .
C6 C 1.0357(3) 0.2390(2) 0.2056(3) 0.0601(12) Uani 1 1 d .
C7 C 1.0479(4) 0.3212(3) 0.2290(4) 0.102(2) Uani 1 1 d .
H7A H 1.0308 0.3303 0.2894 0.123 Uiso 1 1 calc R
H7B H 1.1241 0.3348 0.2441 0.123 Uiso 1 1 calc R
C8 C 0.9795(4) 0.3667(3) 0.1492(4) 0.0915(16) Uani 1 1 d .
H8A H 0.9972 0.3588 0.0890 0.110 Uiso 1 1 calc R
H8B H 0.9951 0.4170 0.1690 0.110 Uiso 1 1 calc R
C9 C 0.8616(3) 0.3528(2) 0.1250(3) 0.0565(11) Uani 1 1 d .
C10 C 0.8352(3) 0.2737(2) 0.1184(2) 0.0469(9) Uani 1 1 d .
C11 C 0.7260(3) 0.2538(2) 0.0772(2) 0.0452(9) Uani 1 1 d .
H11 H 0.6715 0.2891 0.0550 0.054 Uiso 1 1 calc R
C12 C 0.6982(3) 0.1825(2) 0.0689(2) 0.0410(8) Uani 1 1 d .
C13 C 1.0817(3) 0.2021(2) 0.3071(2) 0.0542(10) Uani 1 1 d .
H13A H 1.0345 0.2112 0.3446 0.081 Uiso 1 1 calc R
H13B H 1.1539 0.2206 0.3440 0.081 Uiso 1 1 calc R
H13C H 1.0859 0.1509 0.2974 0.081 Uiso 1 1 calc R
C14 C 1.0983(3) 0.2128(3) 0.1421(3) 0.099(2) Uani 1 1 d .
H14A H 1.0910 0.1612 0.1347 0.148 Uiso 1 1 calc R
H14B H 1.1746 0.2252 0.1743 0.148 Uiso 1 1 calc R
H14C H 1.0695 0.2353 0.0765 0.148 Uiso 1 1 calc R
C15 C 0.8182(4) 0.3878(2) 0.1991(3) 0.0718(13) Uani 1 1 d .
H15A H 0.8554 0.3680 0.2655 0.108 Uiso 1 1 calc R
H15B H 0.7407 0.3787 0.1787 0.108 Uiso 1 1 calc R
H15C H 0.8310 0.4391 0.2005 0.108 Uiso 1 1 calc R
C16 C 0.8048(4) 0.3889(2) 0.0228(3) 0.0755(14) Uani 1 1 d .
H16A H 0.8314 0.4376 0.0249 0.113 Uiso 1 1 calc R
H16B H 0.7268 0.3897 0.0076 0.113 Uiso 1 1 calc R
H16C H 0.8204 0.3622 -0.0288 0.113 Uiso 1 1 calc R
C100 C 0.6783(4) 0.5000 0.8058(4) 0.0577(15) Uani 1 2 d S
H100 H 0.6799 0.5000 0.8722 0.069 Uiso 1 2 calc SR
C101 C 0.7716(5) 0.5000 0.7889(6) 0.079(2) Uani 1 2 d S
H101 H 0.8380 0.5000 0.8436 0.095 Uiso 1 2 calc SR
C102 C 0.7725(6) 0.5000 0.6955(7) 0.092(2) Uani 1 2 d S
H102 H 0.8387 0.5000 0.6843 0.111 Uiso 1 2 calc SR
C103 C 0.6750(7) 0.5000 0.6166(6) 0.114(3) Uani 1 2 d S
H103 H 0.6733 0.5000 0.5502 0.137 Uiso 1 2 calc SR
C104 C 0.5804(6) 0.5000 0.6354(5) 0.120(4) Uani 1 2 d S
H104 H 0.5133 0.5000 0.5815 0.144 Uiso 1 2 calc SR
C105 C 0.5820(4) 0.5000 0.7293(4) 0.0610(16) Uani 1 2 d S
H105 H 0.5165 0.5000 0.7417 0.073 Uiso 1 2 calc SR
C200 C 0.4600(4) 0.4638(3) -0.0868(4) 0.0934(18) Uani 1 1 d .
H200 H 0.4318 0.4387 -0.1478 0.112 Uiso 1 1 calc R
C201 C 0.5000 0.4276(5) 0.0000 0.098(2) Uani 1 2 d S
H201 H 0.5000 0.3772 0.0000 0.117 Uiso 1 2 calc SR
N1 N 0.61293(19) 0.07394(13) 0.04031(18) 0.0341(6) Uani 1 1 d .
N2 N 0.5000 0.1799(2) 0.0000 0.0383(9) Uani 1 2 d S
N3 N 0.7732(3) 0.0000 0.1027(3) 0.0376(9) Uani 1 2 d S
O1 O 0.4944(5) 0.0000 0.1575(4) 0.0422(16) Uani 0.50 2 d SP
Ti1 Ti 0.49819(13) 0.0000 0.04511(12) 0.0345(4) Uani 0.50 2 d SP
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
N3 C1 N1 128.0(3) . .
N3 C1 C3 123.3(3) . .
N1 C1 C3 108.8(3) . .
N2 C2 N1 128.0(3) . .
N2 C2 C12 123.4(3) . .
N1 C2 C12 108.6(3) . .
C4 C3 C12 120.4(3) . .
C4 C3 C1 133.2(3) . .
C12 C3 C1 106.4(3) . .
C3 C4 C5 120.5(4) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C4 C5 C10 119.5(3) . .
C4 C5 C6 118.5(4) . .
C10 C5 C6 122.1(3) . .
C14 C6 C13 108.1(3) . .
C14 C6 C5 109.5(3) . .
C13 C6 C5 110.2(3) . .
C14 C6 C7 114.2(4) . .
C13 C6 C7 105.4(3) . .
C5 C6 C7 109.4(4) . .
C8 C7 C6 114.8(4) . .
C8 C7 H7A 108.6 . .
C6 C7 H7A 108.6 . .
C8 C7 H7B 108.6 . .
C6 C7 H7B 108.6 . .
H7A C7 H7B 107.5 . .
C7 C8 C9 112.5(4) . .
C7 C8 H8A 109.1 . .
C9 C8 H8A 109.1 . .
C7 C8 H8B 109.1 . .
C9 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
C8 C9 C10 112.5(4) . .
C8 C9 C15 112.6(4) . .
C10 C9 C15 109.1(3) . .
C8 C9 C16 104.8(3) . .
C10 C9 C16 110.3(3) . .
C15 C9 C16 107.3(3) . .
C11 C10 C5 119.5(3) . .
C11 C10 C9 117.8(4) . .
C5 C10 C9 122.7(3) . .
C12 C11 C10 119.8(3) . .
C12 C11 H11 120.1 . .
C10 C11 H11 120.1 . .
C11 C12 C3 120.3(3) . .
C11 C12 C2 132.4(3) . .
C3 C12 C2 107.3(3) . .
C6 C13 H13A 109.5 . .
C6 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C6 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C6 C14 H14A 109.5 . .
C6 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C6 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C9 C15 H15A 109.5 . .
C9 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C9 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C9 C16 H16A 109.5 . .
C9 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C9 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C101 C100 C105 120.8(6) . .
C101 C100 H100 119.6 . .
C105 C100 H100 119.6 . .
C100 C101 C102 121.3(6) . .
C100 C101 H101 119.4 . .
C102 C101 H101 119.4 . .
C101 C102 C103 118.6(7) . .
C101 C102 H102 120.7 . .
C103 C102 H102 120.7 . .
C104 C103 C102 119.2(7) . .
C104 C103 H103 120.4 . .
C102 C103 H103 120.4 . .
C105 C104 C103 120.8(7) . .
C105 C104 H104 119.6 . .
C103 C104 H104 119.6 . .
C104 C105 C100 119.2(6) . .
C104 C105 H105 120.4 . .
C100 C105 H105 120.4 . .
C201 C200 C200 120.2(4) . 6_565
C201 C200 H200 119.9 . .
C200 C200 H200 119.9 6_565 .
C200 C201 C200 119.6(8) 2_655 .
C200 C201 H201 120.2 2_655 .
C200 C201 H201 120.2 . .
C1 N1 C2 109.0(3) . .
C1 N1 Ti1 124.1(2) . 5_655
C2 N1 Ti1 123.0(2) . 5_655
C1 N1 Ti1 123.1(2) . .
C2 N1 Ti1 123.6(2) . .
C2 N2 C2 123.0(4) . 2_655
C1 N3 C1 122.9(4) . 6
Ti1 Ti1 O1 179.7(3) 5_655 .
Ti1 Ti1 N1 71.66(12) 5_655 5_655
O1 Ti1 N1 108.56(17) . 5_655
Ti1 Ti1 N1 71.66(12) 5_655 2_655
O1 Ti1 N1 108.56(17) . 2_655
N1 Ti1 N1 84.04(15) 5_655 2_655
Ti1 Ti1 N1 71.42(12) 5_655 6
O1 Ti1 N1 108.36(18) . 6
N1 Ti1 N1 84.52(13) 5_655 6
N1 Ti1 N1 143.08(9) 2_655 6
Ti1 Ti1 N1 71.42(12) 5_655 .
O1 Ti1 N1 108.36(18) . .
N1 Ti1 N1 143.08(9) 5_655 .
N1 Ti1 N1 84.52(13) 2_655 .
N1 Ti1 N1 83.90(15) 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.330(4) .
C1 N1 1.376(4) .
C1 C3 1.466(5) .
C2 N2 1.335(4) .
C2 N1 1.379(4) .
C2 C12 1.456(4) .
C3 C4 1.385(4) .
C3 C12 1.397(5) .
C4 C5 1.390(5) .
C4 H4 0.9500 .
C5 C10 1.421(5) .
C5 C6 1.538(5) .
C6 C14 1.523(6) .
C6 C13 1.535(5) .
C6 C7 1.583(7) .
C7 C8 1.462(7) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.500(6) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.526(5) .
C9 C15 1.534(6) .
C9 C16 1.553(5) .
C10 C11 1.407(5) .
C11 C12 1.389(5) .
C11 H11 0.9500 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C100 C101 1.347(8) .
C100 C105 1.357(7) .
C100 H100 0.9500 .
C101 C102 1.351(10) .
C101 H101 0.9500 .
C102 C103 1.384(10) .
C102 H102 0.9500 .
C103 C104 1.377(9) .
C103 H103 0.9500 .
C104 C105 1.347(8) .
C104 H104 0.9500 .
C105 H105 0.9500 .
C200 C201 1.357(7) .
C200 C200 1.364(12) 6_565
C200 H200 0.9500 .
C201 C200 1.357(7) 2_655
C201 H201 0.9500 .
N1 Ti1 2.082(3) 5_655
N1 Ti1 2.085(3) .
N2 C2 1.335(4) 2_655
N3 C1 1.330(4) 6
O1 Ti1 1.641(6) .
Ti1 Ti1 1.320(3) 5_655
Ti1 N1 2.082(3) 5_655
Ti1 N1 2.082(3) 2_655
Ti1 N1 2.085(3) 6
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 C1 C3 C4 -2.2(5) . .
N1 C1 C3 C4 177.8(3) . .
N3 C1 C3 C12 179.6(3) . .
N1 C1 C3 C12 -0.3(3) . .
C12 C3 C4 C5 -0.4(5) . .
C1 C3 C4 C5 -178.3(3) . .
C3 C4 C5 C10 -2.1(5) . .
C3 C4 C5 C6 177.8(3) . .
C4 C5 C6 C14 65.6(4) . .
C10 C5 C6 C14 -114.5(4) . .
C4 C5 C6 C13 -53.3(5) . .
C10 C5 C6 C13 126.7(4) . .
C4 C5 C6 C7 -168.6(3) . .
C10 C5 C6 C7 11.3(5) . .
C14 C6 C7 C8 80.5(5) . .
C13 C6 C7 C8 -161.1(4) . .
C5 C6 C7 C8 -42.7(6) . .
C6 C7 C8 C9 61.6(6) . .
C7 C8 C9 C10 -44.8(6) . .
C7 C8 C9 C15 79.1(5) . .
C7 C8 C9 C16 -164.6(4) . .
C4 C5 C10 C11 3.4(5) . .
C6 C5 C10 C11 -176.5(3) . .
C4 C5 C10 C9 -178.4(3) . .
C6 C5 C10 C9 1.7(5) . .
C8 C9 C10 C11 -167.6(3) . .
C15 C9 C10 C11 66.6(4) . .
C16 C9 C10 C11 -51.0(5) . .
C8 C9 C10 C5 14.2(5) . .
C15 C9 C10 C5 -111.6(4) . .
C16 C9 C10 C5 130.7(4) . .
C5 C10 C11 C12 -2.2(5) . .
C9 C10 C11 C12 179.5(3) . .
C10 C11 C12 C3 -0.2(5) . .
C10 C11 C12 C2 178.5(3) . .
C4 C3 C12 C11 1.6(5) . .
C1 C3 C12 C11 -180.0(3) . .
C4 C3 C12 C2 -177.4(3) . .
C1 C3 C12 C2 1.0(3) . .
N2 C2 C12 C11 -2.1(5) . .
N1 C2 C12 C11 179.7(3) . .
N2 C2 C12 C3 176.8(3) . .
N1 C2 C12 C3 -1.4(4) . .
C105 C100 C101 C102 0.000(3) . .
C100 C101 C102 C103 0.000(4) . .
C101 C102 C103 C104 0.000(3) . .
C102 C103 C104 C105 0.000(3) . .
C103 C104 C105 C100 0.000(2) . .
C101 C100 C105 C104 0.000(3) . .
C200 C200 C201 C200 0.000(1) 6_565 2_655
N3 C1 N1 C2 179.5(3) . .
C3 C1 N1 C2 -0.6(3) . .
N3 C1 N1 Ti1 -22.3(5) . 5_655
C3 C1 N1 Ti1 157.6(2) . 5_655
N3 C1 N1 Ti1 22.3(5) . .
C3 C1 N1 Ti1 -157.7(2) . .
N2 C2 N1 C1 -176.8(3) . .
C12 C2 N1 C1 1.2(4) . .
N2 C2 N1 Ti1 24.7(4) . 5_655
C12 C2 N1 Ti1 -157.3(2) . 5_655
N2 C2 N1 Ti1 -19.8(5) . .
C12 C2 N1 Ti1 158.2(2) . .
N1 C2 N2 C2 -1.4(3) . 2_655
C12 C2 N2 C2 -179.1(3) . 2_655
N1 C1 N3 C1 2.5(7) . 6
C3 C1 N3 C1 -177.5(2) . 6
C1 N1 Ti1 Ti1 -104.4(3) . 5_655
C2 N1 Ti1 Ti1 101.8(3) . 5_655
C1 N1 Ti1 O1 75.4(3) . .
C2 N1 Ti1 O1 -78.5(3) . .
Ti1 N1 Ti1 O1 179.8(2) 5_655 .
C1 N1 Ti1 N1 -104.4(3) . 5_655
C2 N1 Ti1 N1 101.8(3) . 5_655
Ti1 N1 Ti1 N1 0.0 5_655 5_655
C1 N1 Ti1 N1 -176.8(3) . 2_655
C2 N1 Ti1 N1 29.3(2) . 2_655
Ti1 N1 Ti1 N1 -72.47(13) 5_655 2_655
C1 N1 Ti1 N1 -32.0(3) . 6
C2 N1 Ti1 N1 174.2(2) . 6
Ti1 N1 Ti1 N1 72.41(11) 5_655 6
