#------------------------------------------------------------------------------
#$Date: 2020-02-21 01:47:11 +0200 (Fri, 21 Feb 2020) $
#$Revision: 248335 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134214.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_4134214
loop_
_publ_author_name
'Pearce, Adam J.'
'Harkins, Robin P.'
'Reiner, Benjamin R.'
'Wotal, Alexander C.'
'Dunscomb, Rachel J.'
'Tonks, Ian A.'
_publ_section_title
;
 Multicomponent Pyrazole Synthesis from Alkynes, Nitriles, and Ti Imidos
 via Oxidatively Induced N-N Bond Coupling.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b13173
_journal_year                    2020
_chemical_formula_moiety         'C25 H27 Cl2 N3 Ti'
_chemical_formula_sum            'C25 H27 Cl2 N3 Ti'
_chemical_formula_weight         488.29
_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   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 106.174(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.1050(10)
_cell_length_b                   9.7060(5)
_cell_length_c                   15.0812(8)
_cell_measurement_reflns_used    9921
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.125
_cell_measurement_theta_min      2.435
_cell_volume                     2404.7(2)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'APEX3, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'Shelxle-(Rev. 825) (Huebschle, C. B. 2011)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            40761
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.177
_diffrn_reflns_theta_min         2.437
_diffrn_source                   'Bruker Photon-II CMOS'
_exptl_absorpt_coefficient_mu    0.595
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_description       block
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.780
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         9169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0422P)²+1.4075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.1118
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6446
_reflns_number_total             9169
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            18182_a.cif
_cod_data_source_block           18182_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134214
_shelx_shelxl_version_number     2016/6
_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   0.6770
_shelx_estimated_absorpt_t_max   0.7465
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 0.83122(2) 0.25084(3) 0.81131(2) 0.01480(6) Uani 1 1 d . . . . .
Cl1 Cl 0.76771(3) 0.05954(4) 0.73296(3) 0.02107(9) Uani 1 1 d . . . . .
Cl2 Cl 0.89818(3) 0.27953(5) 0.96575(3) 0.02312(9) Uani 1 1 d . . . . .
N1 N 0.82315(9) 0.39576(14) 0.74140(9) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.72348(9) 0.33286(13) 0.83463(9) 0.0158(2) Uani 1 1 d . . . . .
N3 N 0.94950(9) 0.16474(15) 0.80030(10) 0.0189(3) Uani 1 1 d . . . . .
C1 C 0.77967(10) 0.50900(15) 0.70973(11) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.71192(10) 0.54103(16) 0.73971(11) 0.0168(3) Uani 1 1 d . . . . .
C3 C 0.68769(10) 0.45235(16) 0.80366(11) 0.0159(3) Uani 1 1 d . . . . .
C4 C 0.80570(10) 0.59334(16) 0.64018(11) 0.0161(3) Uani 1 1 d . . . . .
C5 C 0.81491(11) 0.52958(17) 0.56065(11) 0.0193(3) Uani 1 1 d . . . . .
H5 H 0.806153 0.433210 0.552359 0.023 Uiso 1 1 calc R U . . .
C6 C 0.83678(11) 0.60639(17) 0.49370(12) 0.0216(3) Uani 1 1 d . . . . .
H6 H 0.840605 0.562261 0.438839 0.026 Uiso 1 1 calc R U . . .
C7 C 0.85325(10) 0.74681(17) 0.50523(11) 0.0189(3) Uani 1 1 d . . . . .
C8 C 0.84551(11) 0.80898(17) 0.58533(12) 0.0215(3) Uani 1 1 d . . . . .
H8 H 0.856824 0.904535 0.594781 0.026 Uiso 1 1 calc R U . . .
C9 C 0.82153(11) 0.73417(16) 0.65203(12) 0.0201(3) Uani 1 1 d . . . . .
H9 H 0.815924 0.779185 0.705852 0.024 Uiso 1 1 calc R U . . .
C10 C 0.87782(12) 0.8287(2) 0.43230(13) 0.0261(4) Uani 1 1 d . . . . .
H10A H 0.856608 0.783805 0.372191 0.039 Uiso 1 1 calc R U . . .
H10B H 0.937329 0.833495 0.447754 0.039 Uiso 1 1 calc R U . . .
H10C H 0.855484 0.922111 0.429592 0.039 Uiso 1 1 calc R U . . .
C11 C 0.65938(11) 0.66548(18) 0.70194(12) 0.0226(3) Uani 1 1 d . . . . .
H11A H 0.667566 0.692217 0.642498 0.034 Uiso 1 1 calc R U . . .
H11B H 0.674676 0.742234 0.745562 0.034 Uiso 1 1 calc R U . . .
H11C H 0.601985 0.642304 0.693369 0.034 Uiso 1 1 calc R U . . .
C12 C 0.61706(10) 0.49953(16) 0.83649(11) 0.0178(3) Uani 1 1 d . . . . .
C13 C 0.54195(11) 0.43443(18) 0.80795(12) 0.0220(3) Uani 1 1 d . . . . .
H13 H 0.533999 0.359977 0.765473 0.026 Uiso 1 1 calc R U . . .
C14 C 0.47836(12) 0.4785(2) 0.84172(14) 0.0296(4) Uani 1 1 d . . . . .
H14 H 0.427027 0.433744 0.822388 0.035 Uiso 1 1 calc R U . . .
C15 C 0.48937(13) 0.5869(2) 0.90308(15) 0.0329(5) Uani 1 1 d . . . . .
H15 H 0.445843 0.615867 0.926368 0.039 Uiso 1 1 calc R U . . .
C16 C 0.56369(13) 0.6534(2) 0.93077(14) 0.0297(4) Uani 1 1 d . . . . .
H16 H 0.570949 0.728486 0.972692 0.036 Uiso 1 1 calc R U . . .
C17 C 0.62783(12) 0.61086(18) 0.89754(12) 0.0229(3) Uani 1 1 d . . . . .
H17 H 0.678721 0.657183 0.916204 0.027 Uiso 1 1 calc R U . . .
C18 C 0.68824(10) 0.25437(16) 0.89594(11) 0.0162(3) Uani 1 1 d . . . . .
C19 C 0.64030(11) 0.14070(17) 0.86062(12) 0.0205(3) Uani 1 1 d . . . . .
H19 H 0.632174 0.114456 0.798016 0.025 Uiso 1 1 calc R U . . .
C20 C 0.60418(12) 0.06534(19) 0.91721(13) 0.0242(4) Uani 1 1 d . . . . .
H20 H 0.570994 -0.011927 0.892985 0.029 Uiso 1 1 calc R U . . .
C21 C 0.61649(11) 0.10269(19) 1.00872(12) 0.0236(3) Uani 1 1 d . . . . .
H21 H 0.591244 0.051936 1.047055 0.028 Uiso 1 1 calc R U . . .
C22 C 0.66578(11) 0.21442(18) 1.04414(12) 0.0210(3) Uani 1 1 d . . . . .
H22 H 0.675063 0.238812 1.107235 0.025 Uiso 1 1 calc R U . . .
C23 C 0.70178(10) 0.29114(17) 0.98826(11) 0.0183(3) Uani 1 1 d . . . . .
H23 H 0.735290 0.367901 1.012813 0.022 Uiso 1 1 calc R U . . .
C24 C 0.95717(12) 0.16684(19) 0.70476(13) 0.0254(4) Uani 1 1 d . . . . .
H24A H 0.916024 0.106006 0.665662 0.038 Uiso 1 1 calc R U . . .
H24B H 1.011567 0.134872 0.704977 0.038 Uiso 1 1 calc R U . . .
H24C H 0.948981 0.261011 0.680508 0.038 Uiso 1 1 calc R U . . .
C25 C 0.97075(12) 0.02684(19) 0.84168(14) 0.0274(4) Uani 1 1 d . . . . .
H25A H 0.930320 -0.040450 0.808704 0.041 Uiso 1 1 calc R U . . .
H25B H 0.971289 0.029319 0.906809 0.041 Uiso 1 1 calc R U . . .
H25C H 1.024709 0.000250 0.836945 0.041 Uiso 1 1 calc R U . . .
H1 H 0.9862(15) 0.224(2) 0.8329(17) 0.033(6) Uiso 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ti1 N2 82.61(6) . . ?
N1 Ti1 N3 100.24(6) . . ?
N2 Ti1 N3 174.93(5) . . ?
N1 Ti1 Cl1 113.21(5) . . ?
N2 Ti1 Cl1 94.59(4) . . ?
N3 Ti1 Cl1 88.16(4) . . ?
N1 Ti1 Cl2 116.57(5) . . ?
N2 Ti1 Cl2 89.84(4) . . ?
N3 Ti1 Cl2 85.13(4) . . ?
Cl1 Ti1 Cl2 130.18(2) . . ?
C1 N1 Ti1 145.33(12) . . ?
C3 N2 C18 116.60(13) . . ?
C3 N2 Ti1 127.04(11) . . ?
C18 N2 Ti1 116.22(10) . . ?
C25 N3 C24 110.16(14) . . ?
C25 N3 Ti1 115.32(11) . . ?
C24 N3 Ti1 113.18(11) . . ?
C25 N3 H1 107.2(15) . . ?
C24 N3 H1 106.8(16) . . ?
Ti1 N3 H1 103.5(15) . . ?
N1 C1 C2 119.86(14) . . ?
N1 C1 C4 117.14(14) . . ?
C2 C1 C4 122.97(14) . . ?
C1 C2 C3 120.42(14) . . ?
C1 C2 C11 121.01(14) . . ?
C3 C2 C11 118.48(14) . . ?
N2 C3 C2 124.46(15) . . ?
N2 C3 C12 118.90(14) . . ?
C2 C3 C12 116.64(14) . . ?
C9 C4 C5 118.67(15) . . ?
C9 C4 C1 122.17(14) . . ?
C5 C4 C1 119.16(14) . . ?
C6 C5 C4 120.29(15) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 121.41(15) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 117.94(15) . . ?
C8 C7 C10 121.22(15) . . ?
C6 C7 C10 120.83(16) . . ?
C7 C8 C9 121.36(15) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 H8 119.3 . . ?
C8 C9 C4 120.29(15) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 119.79(16) . . ?
C13 C12 C3 121.33(15) . . ?
C17 C12 C3 118.88(15) . . ?
C12 C13 C14 119.80(17) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 120.41(19) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.07(18) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C15 C16 C17 120.28(19) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 119.64(18) . . ?
C16 C17 H17 120.2 . . ?
C12 C17 H17 120.2 . . ?
C19 C18 C23 120.18(15) . . ?
C19 C18 N2 118.55(14) . . ?
C23 C18 N2 121.27(14) . . ?
C18 C19 C20 119.83(16) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C21 C20 C19 120.19(17) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.74(16) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C21 C22 C23 120.66(16) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C18 119.36(16) . . ?
C22 C23 H23 120.3 . . ?
C18 C23 H23 120.3 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 H25A 109.5 . . ?
N3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N1 1.7402(13) . ?
Ti1 N2 2.1249(14) . ?
Ti1 N3 2.2375(15) . ?
Ti1 Cl1 2.3041(5) . ?
Ti1 Cl2 2.3082(5) . ?
N1 C1 1.338(2) . ?
N2 C3 1.334(2) . ?
N2 C18 1.452(2) . ?
N3 C25 1.479(2) . ?
N3 C24 1.483(2) . ?
N3 H1 0.89(2) . ?
C1 C2 1.391(2) . ?
C1 C4 1.493(2) . ?
C2 C3 1.437(2) . ?
C2 C11 1.519(2) . ?
C3 C12 1.499(2) . ?
C4 C9 1.395(2) . ?
C4 C5 1.397(2) . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(2) . ?
C7 C10 1.509(2) . ?
C8 C9 1.392(2) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
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 C13 1.388(2) . ?
C12 C17 1.398(2) . ?
C13 C14 1.391(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.390(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.389(2) . ?
C18 C23 1.393(2) . ?
C19 C20 1.392(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
_geom_torsion_publ_flag
N2 Ti1 N1 C1 0.2(2) . . . . ?
N3 Ti1 N1 C1 -175.5(2) . . . . ?
Cl1 Ti1 N1 C1 92.1(2) . . . . ?
Cl2 Ti1 N1 C1 -85.9(2) . . . . ?
Ti1 N1 C1 C2 2.2(3) . . . . ?
Ti1 N1 C1 C4 -175.83(15) . . . . ?
N1 C1 C2 C3 -0.8(2) . . . . ?
C4 C1 C2 C3 177.11(14) . . . . ?
N1 C1 C2 C11 -177.40(15) . . . . ?
C4 C1 C2 C11 0.5(2) . . . . ?
C18 N2 C3 C2 -177.39(15) . . . . ?
Ti1 N2 C3 C2 7.0(2) . . . . ?
C18 N2 C3 C12 2.4(2) . . . . ?
Ti1 N2 C3 C12 -173.16(11) . . . . ?
C1 C2 C3 N2 -3.8(2) . . . . ?
C11 C2 C3 N2 172.92(15) . . . . ?
C1 C2 C3 C12 176.39(15) . . . . ?
C11 C2 C3 C12 -6.9(2) . . . . ?
N1 C1 C4 C9 -126.42(18) . . . . ?
C2 C1 C4 C9 55.7(2) . . . . ?
N1 C1 C4 C5 53.3(2) . . . . ?
C2 C1 C4 C5 -124.61(18) . . . . ?
C9 C4 C5 C6 -2.1(3) . . . . ?
C1 C4 C5 C6 178.16(16) . . . . ?
C4 C5 C6 C7 2.6(3) . . . . ?
C5 C6 C7 C8 -1.3(3) . . . . ?
C5 C6 C7 C10 179.36(17) . . . . ?
C6 C7 C8 C9 -0.4(3) . . . . ?
C10 C7 C8 C9 178.91(17) . . . . ?
C7 C8 C9 C4 0.9(3) . . . . ?
C5 C4 C9 C8 0.4(3) . . . . ?
C1 C4 C9 C8 -179.87(16) . . . . ?
N2 C3 C12 C13 -71.0(2) . . . . ?
C2 C3 C12 C13 108.83(18) . . . . ?
N2 C3 C12 C17 108.60(18) . . . . ?
C2 C3 C12 C17 -71.6(2) . . . . ?
C17 C12 C13 C14 -1.3(2) . . . . ?
C3 C12 C13 C14 178.27(16) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C17 -0.5(3) . . . . ?
C15 C16 C17 C12 -0.6(3) . . . . ?
C13 C12 C17 C16 1.5(3) . . . . ?
C3 C12 C17 C16 -178.14(16) . . . . ?
C3 N2 C18 C19 103.10(18) . . . . ?
Ti1 N2 C18 C19 -80.84(16) . . . . ?
C3 N2 C18 C23 -76.9(2) . . . . ?
Ti1 N2 C18 C23 99.14(15) . . . . ?
C23 C18 C19 C20 1.5(3) . . . . ?
N2 C18 C19 C20 -178.53(15) . . . . ?
C18 C19 C20 C21 -0.5(3) . . . . ?
C19 C20 C21 C22 -0.8(3) . . . . ?
C20 C21 C22 C23 1.3(3) . . . . ?
C21 C22 C23 C18 -0.3(2) . . . . ?
C19 C18 C23 C22 -1.1(2) . . . . ?
N2 C18 C23 C22 178.97(15) . . . . ?
