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#$Date: 2023-01-24 12:27:22 +0200 (Tue, 24 Jan 2023) $
#$Revision: 280557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/65/8106568.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_8106568
loop_
_publ_author_name
'Večeřa, Miloš'
'Gyepes, Róbert'
'Lamač, Martin'
_publ_section_title
;
 Crystal structure of
 chlorido{[3-(η5-cyclopenta-dienyl)-2,2,3-trimethyl-1-phenylbutylidene]
 azanido-\kN}[η2(N,O)-N,N-dimethylhydroxylaminato]titanium(IV),
 C20H27ClN2OTi
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              457
_journal_page_last               459
_journal_paper_doi               10.1515/ncrs-2016-0316
_journal_volume                  232
_journal_year                    2017
_chemical_formula_moiety         'C20 H27 Cl N2 O Ti'
_chemical_formula_sum            'C20 H27 Cl N2 O Ti'
_chemical_formula_weight         394.78
_chemical_name_systematic
;
chlorido{[3-(η⁵-cyclopentadienyl)-2,2,3-trimethyl-1-phenylbutylidene]\
azanido-κN}[η²(N,O)-N,N-dimethylhydroxylaminato]\
titanium(IV)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 97.9410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4006(2)
_cell_length_b                   10.8185(3)
_cell_length_c                   19.4821(5)
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      29.8279
_cell_measurement_theta_min      4.8532
_cell_volume                     1962.34(9)
_computing_cell_refinement       'SAINT [12]'
_computing_data_collection       'APEX2 [11]'
_computing_data_reduction        'SAINT [12]'
_computing_molecular_graphics    'PLATON [3]'
_computing_publication_material  'PLATON [3]'
_computing_structure_refinement  'SHELXL-2014/7 [2]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31967
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.111
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.582
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 [10]'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.759
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.159
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4511
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0270
_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)+(0.0326P)²+1.0657P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0731
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4047
_reflns_number_total             4511
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2016-0316_suppl.cif
_cod_data_source_block           mv10_3
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8106568
_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   0.666
_shelx_estimated_absorpt_t_max   0.913
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.39233(2) 0.72268(2) 0.05916(2) 0.01812(7) Uani 1 1 d . . . . .
Cl1 Cl 0.35931(4) 0.74202(3) -0.06246(2) 0.02734(9) Uani 1 1 d . . . . .
C1 C 0.24075(15) 0.63584(12) 0.13522(7) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.37101(16) 0.56768(12) 0.14078(8) 0.0267(3) Uani 1 1 d . . . . .
H2 H 0.4405 0.5630 0.1810 0.032 Uiso 1 1 calc R U . . .
C3 C 0.38117(19) 0.50806(13) 0.07722(9) 0.0340(3) Uani 1 1 d . . . . .
H3 H 0.4577 0.4567 0.0673 0.041 Uiso 1 1 calc R U . . .
C4 C 0.25819(19) 0.53828(14) 0.03154(8) 0.0350(4) Uani 1 1 d . . . . .
H4 H 0.2362 0.5103 -0.0149 0.042 Uiso 1 1 calc R U . . .
C5 C 0.17244(16) 0.61722(14) 0.06604(7) 0.0282(3) Uani 1 1 d . . . . .
H5 H 0.0835 0.6524 0.0464 0.034 Uiso 1 1 calc R U . . .
C6 C 0.17921(15) 0.70290(13) 0.19326(7) 0.0237(3) Uani 1 1 d . . . . .
C7 C 0.01808(16) 0.72491(16) 0.17098(9) 0.0347(3) Uani 1 1 d . . . . .
H7A H 0.0049 0.7862 0.1336 0.052 Uiso 1 1 calc R U . . .
H7B H -0.0255 0.7555 0.2106 0.052 Uiso 1 1 calc R U . . .
H7C H -0.0280 0.6471 0.1546 0.052 Uiso 1 1 calc R U . . .
C8 C 0.1943(2) 0.61380(15) 0.25581(8) 0.0363(4) Uani 1 1 d . . . . .
H8A H 0.1454 0.5358 0.2421 0.055 Uiso 1 1 calc R U . . .
H8B H 0.1507 0.6513 0.2937 0.055 Uiso 1 1 calc R U . . .
H8C H 0.2962 0.5977 0.2713 0.055 Uiso 1 1 calc R U . . .
C9 C 0.25705(14) 0.83111(12) 0.21449(6) 0.0211(3) Uani 1 1 d . . . . .
C10 C 0.18060(18) 0.90025(14) 0.26789(7) 0.0311(3) Uani 1 1 d . . . . .
H10A H 0.1700 0.8451 0.3068 0.047 Uiso 1 1 calc R U . . .
H10B H 0.0855 0.9271 0.2460 0.047 Uiso 1 1 calc R U . . .
H10C H 0.2376 0.9726 0.2849 0.047 Uiso 1 1 calc R U . . .
C11 C 0.41417(16) 0.81311(14) 0.24663(7) 0.0265(3) Uani 1 1 d . . . . .
H11A H 0.4606 0.8939 0.2545 0.040 Uiso 1 1 calc R U . . .
H11B H 0.4645 0.7644 0.2151 0.040 Uiso 1 1 calc R U . . .
H11C H 0.4176 0.7694 0.2909 0.040 Uiso 1 1 calc R U . . .
C12 C 0.25342(13) 0.90590(12) 0.14670(6) 0.0182(2) Uani 1 1 d . . . . .
N1 N 0.30410(12) 0.86165(10) 0.09510(5) 0.0197(2) Uani 1 1 d . . . . .
C13 C 0.18667(14) 1.03220(12) 0.13918(7) 0.0212(3) Uani 1 1 d . . . . .
C14 C 0.25301(19) 1.13288(14) 0.17428(8) 0.0341(3) Uani 1 1 d . . . . .
H14 H 0.3366 1.1210 0.2070 0.041 Uiso 1 1 calc R U . . .
C15 C 0.1977(2) 1.25080(15) 0.16178(11) 0.0484(5) Uani 1 1 d . . . . .
H15 H 0.2449 1.3196 0.1852 0.058 Uiso 1 1 calc R U . . .
C16 C 0.0753(2) 1.26878(17) 0.11587(11) 0.0529(6) Uani 1 1 d . . . . .
H16 H 0.0374 1.3497 0.1078 0.064 Uiso 1 1 calc R U . . .
C17 C 0.00728(19) 1.16927(19) 0.08144(10) 0.0462(5) Uani 1 1 d . . . . .
H17 H -0.0783 1.1816 0.0501 0.055 Uiso 1 1 calc R U . . .
C18 C 0.06328(16) 1.05091(15) 0.09240(8) 0.0305(3) Uani 1 1 d . . . . .
H18 H 0.0171 0.9828 0.0679 0.037 Uiso 1 1 calc R U . . .
O1 O 0.58651(11) 0.70922(9) 0.09743(5) 0.0277(2) Uani 1 1 d . . . . .
N2 N 0.58926(13) 0.82452(11) 0.06261(6) 0.0235(2) Uani 1 1 d . . . . .
C19 C 0.63339(17) 0.92363(15) 0.11208(8) 0.0342(3) Uani 1 1 d . . . . .
H19A H 0.5678 0.9267 0.1470 0.051 Uiso 1 1 calc R U . . .
H19B H 0.6307 1.0028 0.0875 0.051 Uiso 1 1 calc R U . . .
H19C H 0.7313 0.9078 0.1349 0.051 Uiso 1 1 calc R U . . .
C20 C 0.68516(17) 0.81764(17) 0.00943(8) 0.0360(4) Uani 1 1 d . . . . .
H20A H 0.7839 0.8040 0.0316 0.054 Uiso 1 1 calc R U . . .
H20B H 0.6801 0.8953 -0.0167 0.054 Uiso 1 1 calc R U . . .
H20C H 0.6555 0.7490 -0.0222 0.054 Uiso 1 1 calc R U . . .
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'
Cl Cl 0.1484 0.1585 '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 0.0060 '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
O1 Ti1 N1 111.42(5) . .
O1 Ti1 N2 40.67(4) . .
N1 Ti1 N2 90.05(5) . .
O1 Ti1 C2 81.06(5) . .
N1 Ti1 C2 103.56(5) . .
N2 Ti1 C2 120.08(5) . .
O1 Ti1 C3 85.71(5) . .
N1 Ti1 C3 134.12(5) . .
N2 Ti1 C3 123.90(5) . .
C2 Ti1 C3 35.01(5) . .
O1 Ti1 Cl1 113.05(3) . .
N1 Ti1 Cl1 107.29(3) . .
N2 Ti1 Cl1 88.80(3) . .
C2 Ti1 Cl1 137.37(4) . .
C3 Ti1 Cl1 103.62(4) . .
O1 Ti1 C5 138.05(5) . .
N1 Ti1 C5 86.09(5) . .
N2 Ti1 C5 174.56(5) . .
C2 Ti1 C5 57.42(5) . .
C3 Ti1 C5 57.44(6) . .
Cl1 Ti1 C5 95.99(4) . .
O1 Ti1 C4 118.66(5) . .
N1 Ti1 C4 120.16(5) . .
N2 Ti1 C4 149.78(5) . .
C2 Ti1 C4 57.35(5) . .
C3 Ti1 C4 34.31(6) . .
Cl1 Ti1 C4 81.66(4) . .
C5 Ti1 C4 34.38(5) . .
O1 Ti1 C1 110.72(5) . .
N1 Ti1 C1 75.75(5) . .
N2 Ti1 C1 140.26(5) . .
C2 Ti1 C1 34.98(5) . .
C3 Ti1 C1 58.38(5) . .
Cl1 Ti1 C1 130.73(4) . .
C5 Ti1 C1 34.79(5) . .
C4 Ti1 C1 57.82(5) . .
C2 C1 C5 105.65(12) . .
C2 C1 C6 127.05(12) . .
C5 C1 C6 126.99(13) . .
C2 C1 Ti1 70.68(8) . .
C5 C1 Ti1 72.42(8) . .
C6 C1 Ti1 126.45(9) . .
C3 C2 C1 109.43(13) . .
C3 C2 Ti1 73.05(8) . .
C1 C2 Ti1 74.34(7) . .
C3 C2 H2 125.3 . .
C1 C2 H2 125.3 . .
Ti1 C2 H2 119.1 . .
C4 C3 C2 107.56(14) . .
C4 C3 Ti1 73.97(9) . .
C2 C3 Ti1 71.94(8) . .
C4 C3 H3 126.2 . .
C2 C3 H3 126.2 . .
Ti1 C3 H3 119.7 . .
C3 C4 C5 108.42(14) . .
C3 C4 Ti1 71.72(9) . .
C5 C4 Ti1 72.79(8) . .
C3 C4 H4 125.8 . .
C5 C4 H4 125.8 . .
Ti1 C4 H4 121.4 . .
C4 C5 C1 108.94(14) . .
C4 C5 Ti1 72.84(9) . .
C1 C5 Ti1 72.79(8) . .
C4 C5 H5 125.5 . .
C1 C5 H5 125.5 . .
Ti1 C5 H5 120.6 . .
C1 C6 C7 108.97(12) . .
C1 C6 C8 106.60(11) . .
C7 C6 C8 107.40(12) . .
C1 C6 C9 113.50(11) . .
C7 C6 C9 109.73(11) . .
C8 C6 C9 110.44(12) . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 C9 C10 107.40(11) . .
C11 C9 C12 108.75(11) . .
C10 C9 C12 111.49(11) . .
C11 C9 C6 112.11(11) . .
C10 C9 C6 110.96(11) . .
C12 C9 C6 106.17(10) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
N1 C12 C13 117.70(11) . .
N1 C12 C9 121.00(11) . .
C13 C12 C9 121.28(11) . .
C12 N1 Ti1 145.62(9) . .
C18 C13 C14 119.16(13) . .
C18 C13 C12 119.79(13) . .
C14 C13 C12 120.84(13) . .
C15 C14 C13 120.24(17) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C16 C15 C14 120.41(18) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 119.88(15) . .
C15 C16 H16 120.1 . .
C17 C16 H16 120.1 . .
C16 C17 C18 120.30(17) . .
C16 C17 H17 119.9 . .
C18 C17 H17 119.9 . .
C13 C18 C17 120.00(16) . .
C13 C18 H18 120.0 . .
C17 C18 H18 120.0 . .
N2 O1 Ti1 79.84(7) . .
O1 N2 C19 110.54(11) . .
O1 N2 C20 110.25(11) . .
C19 N2 C20 110.89(12) . .
O1 N2 Ti1 59.49(6) . .
C19 N2 Ti1 124.16(9) . .
C20 N2 Ti1 124.30(10) . .
N2 C19 H19A 109.5 . .
N2 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
N2 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
N2 C20 H20A 109.5 . .
N2 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
N2 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 O1 1.8796(10) .
Ti1 N1 1.8971(11) .
Ti1 N2 2.1473(12) .
Ti1 C2 2.3384(13) .
Ti1 C3 2.3528(14) .
Ti1 Cl1 2.3562(4) .
Ti1 C5 2.3810(14) .
Ti1 C4 2.3816(15) .
Ti1 C1 2.3859(13) .
C1 C2 1.421(2) .
C1 C5 1.4250(19) .
C1 C6 1.5233(19) .
C2 C3 1.411(2) .
C2 H2 0.9500 .
C3 C4 1.397(2) .
C3 H3 0.9500 .
C4 C5 1.407(2) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.535(2) .
C6 C8 1.5449(19) .
C6 C9 1.5958(19) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C11 1.5350(19) .
C9 C10 1.5378(18) .
C9 C12 1.5451(17) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 N1 1.2646(16) .
C12 C13 1.5023(17) .
C13 C18 1.387(2) .
C13 C14 1.387(2) .
C14 C15 1.386(2) .
C14 H14 0.9500 .
C15 C16 1.370(3) .
C15 H15 0.9500 .
C16 C17 1.378(3) .
C16 H16 0.9500 .
C17 C18 1.390(2) .
C17 H17 0.9500 .
C18 H18 0.9500 .
O1 N2 1.4218(15) .
N2 C19 1.4629(18) .
N2 C20 1.4661(18) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C5 C1 C2 C3 -0.67(15) . . . .
C6 C1 C2 C3 173.21(13) . . . .
Ti1 C1 C2 C3 -65.17(10) . . . .
C5 C1 C2 Ti1 64.50(9) . . . .
C6 C1 C2 Ti1 -121.62(13) . . . .
C1 C2 C3 C4 0.06(16) . . . .
Ti1 C2 C3 C4 -65.93(10) . . . .
C1 C2 C3 Ti1 66.00(10) . . . .
C2 C3 C4 C5 0.59(17) . . . .
Ti1 C3 C4 C5 -63.99(11) . . . .
C2 C3 C4 Ti1 64.58(10) . . . .
C3 C4 C5 C1 -1.03(17) . . . .
Ti1 C4 C5 C1 -64.32(10) . . . .
C3 C4 C5 Ti1 63.30(11) . . . .
C2 C1 C5 C4 1.04(16) . . . .
C6 C1 C5 C4 -172.85(13) . . . .
Ti1 C1 C5 C4 64.35(10) . . . .
C2 C1 C5 Ti1 -63.31(9) . . . .
C6 C1 C5 Ti1 122.80(13) . . . .
C2 C1 C6 C7 -160.71(13) . . . .
C5 C1 C6 C7 11.91(19) . . . .
Ti1 C1 C6 C7 106.87(12) . . . .
C2 C1 C6 C8 -45.09(18) . . . .
C5 C1 C6 C8 127.53(15) . . . .
Ti1 C1 C6 C8 -137.52(11) . . . .
C2 C1 C6 C9 76.70(16) . . . .
C5 C1 C6 C9 -110.68(15) . . . .
Ti1 C1 C6 C9 -15.72(16) . . . .
C1 C6 C9 C11 -65.64(14) . . . .
C7 C6 C9 C11 172.19(11) . . . .
C8 C6 C9 C11 53.99(14) . . . .
C1 C6 C9 C10 174.28(11) . . . .
C7 C6 C9 C10 52.11(14) . . . .
C8 C6 C9 C10 -66.09(15) . . . .
C1 C6 C9 C12 52.98(14) . . . .
C7 C6 C9 C12 -69.19(13) . . . .
C8 C6 C9 C12 172.61(11) . . . .
C11 C9 C12 N1 65.52(16) . . . .
C10 C9 C12 N1 -176.24(13) . . . .
C6 C9 C12 N1 -55.29(15) . . . .
C11 C9 C12 C13 -115.92(13) . . . .
C10 C9 C12 C13 2.31(17) . . . .
C6 C9 C12 C13 123.27(12) . . . .
C13 C12 N1 Ti1 -176.80(12) . . . .
C9 C12 N1 Ti1 1.8(2) . . . .
O1 Ti1 N1 C12 -75.07(18) . . . .
N2 Ti1 N1 C12 -110.54(18) . . . .
C2 Ti1 N1 C12 10.51(19) . . . .
C3 Ti1 N1 C12 30.5(2) . . . .
Cl1 Ti1 N1 C12 160.70(17) . . . .
C5 Ti1 N1 C12 65.63(18) . . . .
C4 Ti1 N1 C12 70.40(19) . . . .
C1 Ti1 N1 C12 31.94(17) . . . .
N1 C12 C13 C18 64.95(17) . . . .
C9 C12 C13 C18 -113.65(14) . . . .
N1 C12 C13 C14 -109.80(15) . . . .
C9 C12 C13 C14 71.59(17) . . . .
C18 C13 C14 C15 -1.0(2) . . . .
C12 C13 C14 C15 173.75(14) . . . .
C13 C14 C15 C16 1.5(3) . . . .
C14 C15 C16 C17 -0.5(3) . . . .
C15 C16 C17 C18 -0.8(2) . . . .
C14 C13 C18 C17 -0.3(2) . . . .
C12 C13 C18 C17 -175.15(13) . . . .
C16 C17 C18 C13 1.2(2) . . . .
N1 Ti1 O1 N2 -62.93(7) . . . .
C2 Ti1 O1 N2 -164.07(7) . . . .
C3 Ti1 O1 N2 160.98(7) . . . .
Cl1 Ti1 O1 N2 57.99(7) . . . .
C5 Ti1 O1 N2 -171.99(7) . . . .
C4 Ti1 O1 N2 151.03(7) . . . .
C1 Ti1 O1 N2 -145.20(6) . . . .
Ti1 O1 N2 C19 118.37(10) . . . .
Ti1 O1 N2 C20 -118.67(10) . . . .
loop_
_publcif_info_datablock.id
_publcif_info_datablock.publ_exptl
_publcif_info_datablock.publ_geom
_publcif_info_datablock.structure
{2021ddd4-f8db-4d7b-af99-56a8f08c0dd0} y y y
loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max
loop_
_publcif_info_tables.block_id
_publcif_info_tables.reference_item
{2021ddd4-f8db-4d7b-af99-56a8f08c0dd0} '_publcif_info_datablock.publ_exptl'
