#------------------------------------------------------------------------------
#$Date: 2020-02-21 01:46:13 +0200 (Fri, 21 Feb 2020) $
#$Revision: 248331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134210.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_4134210
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         'C23H20N2Ti1Cl2 C3H3'
_chemical_formula_sum            'C26 H23 Cl2 N2 Ti'
_chemical_formula_weight         482.26
_chemical_name_common            19002
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                100.435(3)
_cell_angle_beta                 100.308(4)
_cell_angle_gamma                93.958(4)
_cell_formula_units_Z            2
_cell_length_a                   9.2324(8)
_cell_length_b                   9.9661(8)
_cell_length_c                   13.0708(11)
_cell_measurement_reflns_used    9077
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.506
_cell_measurement_theta_min      2.878
_cell_volume                     1157.27(17)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Photon-II CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            24638
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.573
_diffrn_reflns_theta_min         2.255
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_description       Block
_exptl_crystal_F_000             498
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   0.7461
_exptl_transmission_factor_min   0.4759
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0570
_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)+(0.0593P)²+1.5969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1679
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4902
_reflns_number_total             7083
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            19002_a.cif
_cod_data_source_block           19002_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        1157.26(17)
_cod_database_code               4134210
_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   0.861
_shelx_estimated_absorpt_t_max   0.985
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.94986(5) 0.50138(5) 0.59950(4) 0.01655(12) Uani 1 1 d . . . . .
Cl1 Cl 0.90015(8) 0.27761(7) 0.60821(6) 0.02394(16) Uani 1 1 d . . . . .
Cl2 Cl 0.76661(8) 0.57726(7) 0.68514(5) 0.02323(16) Uani 1 1 d . . . . .
N1 N 0.8744(2) 0.5400(2) 0.46706(17) 0.0176(4) Uani 1 1 d . . . . .
N2 N 0.8863(3) 0.3660(2) 0.28690(17) 0.0177(4) Uani 1 1 d . . . . .
C1 C 0.7595(3) 0.5878(3) 0.4077(2) 0.0170(5) Uani 1 1 d . . . . .
C2 C 0.7082(3) 0.5335(3) 0.3016(2) 0.0187(5) Uani 1 1 d . . . . .
C3 C 0.7553(3) 0.4062(3) 0.25299(19) 0.0169(5) Uani 1 1 d . . . . .
C4 C 0.6924(3) 0.7025(3) 0.4665(2) 0.0176(5) Uani 1 1 d . . . . .
C5 C 0.7835(3) 0.8195(3) 0.5228(2) 0.0206(5) Uani 1 1 d . . . . .
H5 H 0.885137 0.828638 0.518059 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7272(3) 0.9230(3) 0.5856(2) 0.0219(6) Uani 1 1 d . . . . .
H6 H 0.790042 1.003384 0.621838 0.026 Uiso 1 1 calc R U . . .
C7 C 0.5805(3) 0.9105(3) 0.5963(2) 0.0209(5) Uani 1 1 d . . . . .
C8 C 0.4892(3) 0.7935(3) 0.5388(2) 0.0234(6) Uani 1 1 d . . . . .
H8 H 0.387838 0.784056 0.544128 0.028 Uiso 1 1 calc R U . . .
C9 C 0.5439(3) 0.6908(3) 0.4740(2) 0.0209(5) Uani 1 1 d . . . . .
H9 H 0.479906 0.612621 0.434754 0.025 Uiso 1 1 calc R U . . .
C10 C 0.5202(4) 1.0201(3) 0.6675(2) 0.0289(6) Uani 1 1 d . . . . .
H10A H 0.592132 1.101989 0.689266 0.043 Uiso 1 1 calc R U . . .
H10B H 0.502224 0.986228 0.730391 0.043 Uiso 1 1 calc R U . . .
H10C H 0.427173 1.043506 0.629036 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5909(3) 0.5982(3) 0.2354(2) 0.0245(6) Uani 1 1 d . . . . .
H11A H 0.601497 0.578119 0.161028 0.037 Uiso 1 1 calc R U . . .
H11B H 0.603003 0.697769 0.261164 0.037 Uiso 1 1 calc R U . . .
H11C H 0.492479 0.560598 0.241198 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6464(3) 0.3172(3) 0.1641(2) 0.0200(5) Uani 1 1 d . . . . .
C13 C 0.6793(4) 0.2835(3) 0.0632(2) 0.0261(6) Uani 1 1 d . . . . .
H13 H 0.773870 0.312736 0.051090 0.031 Uiso 1 1 calc R U . . .
C14 C 0.5731(4) 0.2066(3) -0.0199(2) 0.0367(8) Uani 1 1 d . . . . .
H14 H 0.594482 0.184752 -0.089089 0.044 Uiso 1 1 calc R U . . .
C15 C 0.4368(4) 0.1623(3) -0.0015(3) 0.0412(9) Uani 1 1 d . . . . .
H15 H 0.364694 0.109486 -0.058160 0.049 Uiso 1 1 calc R U . . .
C16 C 0.4048(4) 0.1944(3) 0.0986(3) 0.0370(8) Uani 1 1 d . . . . .
H16 H 0.311342 0.162317 0.110887 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5083(3) 0.2730(3) 0.1814(2) 0.0267(6) Uani 1 1 d . . . . .
H17 H 0.484884 0.296764 0.249805 0.032 Uiso 1 1 calc R U . . .
C18 C 0.9085(3) 0.2229(3) 0.2551(2) 0.0192(5) Uani 1 1 d . . . . .
C19 C 0.9873(3) 0.1817(3) 0.1754(2) 0.0244(6) Uani 1 1 d . . . . .
H19 H 1.024320 0.246295 0.138576 0.029 Uiso 1 1 calc R U . . .
C20 C 1.0108(4) 0.0442(3) 0.1508(2) 0.0299(7) Uani 1 1 d . . . . .
H20 H 1.063628 0.014341 0.096200 0.036 Uiso 1 1 calc R U . . .
C21 C 0.9580(4) -0.0495(3) 0.2050(3) 0.0339(7) Uani 1 1 d . . . . .
H21 H 0.974992 -0.143100 0.187736 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8808(4) -0.0075(3) 0.2841(3) 0.0299(7) Uani 1 1 d . . . . .
H22 H 0.844630 -0.072058 0.321216 0.036 Uiso 1 1 calc R U . . .
C23 C 0.8557(3) 0.1299(3) 0.3095(2) 0.0244(6) Uani 1 1 d . . . . .
H23 H 0.802675 0.159301 0.364025 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8636(5) 0.5187(4) 0.9445(3) 0.0464(10) Uani 1 1 d . . . . .
H24 H 0.769989 0.531583 0.905770 0.056 Uiso 1 1 calc R U . . .
C25 C 0.9504(5) 0.4260(4) 0.8988(3) 0.0451(10) Uani 1 1 d . . . . .
H25 H 0.915374 0.374700 0.828966 0.054 Uiso 1 1 calc R U . . .
C26 C 1.0861(5) 0.4078(4) 0.9537(3) 0.0443(9) Uani 1 1 d . . . . .
H26 H 1.145363 0.344773 0.921706 0.053 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'
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 N1 82.65(10) . 2_766 ?
N1 Ti1 N2 122.75(9) . 2_766 ?
N1 Ti1 N2 81.35(9) 2_766 2_766 ?
N1 Ti1 Cl1 113.15(7) . . ?
N1 Ti1 Cl1 91.68(7) 2_766 . ?
N2 Ti1 Cl1 121.90(7) 2_766 . ?
N1 Ti1 Cl2 98.25(7) . . ?
N1 Ti1 Cl2 172.23(7) 2_766 . ?
N2 Ti1 Cl2 91.76(6) 2_766 . ?
Cl1 Ti1 Cl2 95.03(3) . . ?
N1 Ti1 Ti1 43.17(7) . 2_766 ?
N1 Ti1 Ti1 39.48(6) 2_766 2_766 ?
N2 Ti1 Ti1 104.06(7) 2_766 2_766 ?
Cl1 Ti1 Ti1 105.80(3) . 2_766 ?
Cl2 Ti1 Ti1 140.85(3) . 2_766 ?
C1 N1 Ti1 145.40(19) . . ?
C1 N1 Ti1 117.11(17) . 2_766 ?
Ti1 N1 Ti1 97.35(10) . 2_766 ?
C3 N2 C18 118.5(2) . . ?
C3 N2 Ti1 121.23(17) . 2_766 ?
C18 N2 Ti1 119.79(17) . 2_766 ?
N1 C1 C2 122.6(2) . . ?
N1 C1 C4 115.0(2) . . ?
C2 C1 C4 122.4(2) . . ?
C1 C2 C3 120.5(2) . . ?
C1 C2 C11 121.1(2) . . ?
C3 C2 C11 118.2(2) . . ?
N2 C3 C2 122.5(2) . . ?
N2 C3 C12 120.7(2) . . ?
C2 C3 C12 116.7(2) . . ?
C9 C4 C5 119.0(2) . . ?
C9 C4 C1 121.7(2) . . ?
C5 C4 C1 119.1(2) . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 118.3(2) . . ?
C6 C7 C10 121.1(3) . . ?
C8 C7 C10 120.6(3) . . ?
C9 C8 C7 121.2(3) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C4 C9 C8 120.0(2) . . ?
C4 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
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 . . ?
C17 C12 C13 119.8(3) . . ?
C17 C12 C3 119.5(2) . . ?
C13 C12 C3 120.7(3) . . ?
C14 C13 C12 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C12 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C23 C18 C19 120.9(3) . . ?
C23 C18 N2 118.1(2) . . ?
C19 C18 N2 120.9(3) . . ?
C20 C19 C18 118.7(3) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C23 119.9(3) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C18 C23 C22 119.6(3) . . ?
C18 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C26 C24 C25 119.7(4) 2_767 . ?
C26 C24 H24 120.1 2_767 . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.5(3) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C24 119.7(4) . 2_767 ?
C25 C26 H26 120.1 . . ?
C24 C26 H26 120.1 2_767 . ?
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 1.865(2) . ?
Ti1 N1 2.007(2) 2_766 ?
Ti1 N2 2.109(2) 2_766 ?
Ti1 Cl1 2.2730(8) . ?
Ti1 Cl2 2.2880(8) . ?
Ti1 Ti1 2.9091(9) 2_766 ?
N1 C1 1.365(3) . ?
N2 C3 1.326(3) . ?
N2 C18 1.451(3) . ?
C1 C2 1.378(3) . ?
C1 C4 1.494(3) . ?
C2 C3 1.444(3) . ?
C2 C11 1.517(4) . ?
C3 C12 1.494(4) . ?
C4 C9 1.390(4) . ?
C4 C5 1.393(4) . ?
C5 C6 1.389(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(4) . ?
C7 C10 1.507(4) . ?
C8 C9 1.390(4) . ?
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 C17 1.390(4) . ?
C12 C13 1.395(4) . ?
C13 C14 1.393(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.380(4) . ?
C18 C19 1.393(4) . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.383(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.378(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C26 1.379(5) 2_767 ?
C24 C25 1.388(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.368(6) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
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
N1 Ti1 N1 C1 -175.2(4) 2_766 . . . ?
N2 Ti1 N1 C1 -100.5(3) 2_766 . . . ?
Cl1 Ti1 N1 C1 96.1(3) . . . . ?
Cl2 Ti1 N1 C1 -3.0(3) . . . . ?
Ti1 Ti1 N1 C1 -175.2(4) 2_766 . . . ?
N1 Ti1 N1 Ti1 0.000(1) 2_766 . . 2_766 ?
N2 Ti1 N1 Ti1 74.73(12) 2_766 . . 2_766 ?
Cl1 Ti1 N1 Ti1 -88.68(8) . . . 2_766 ?
Cl2 Ti1 N1 Ti1 172.21(7) . . . 2_766 ?
Ti1 N1 C1 C2 -142.7(3) . . . . ?
Ti1 N1 C1 C2 42.6(3) 2_766 . . . ?
Ti1 N1 C1 C4 36.7(4) . . . . ?
Ti1 N1 C1 C4 -137.95(19) 2_766 . . . ?
N1 C1 C2 C3 11.9(4) . . . . ?
C4 C1 C2 C3 -167.5(2) . . . . ?
N1 C1 C2 C11 -173.7(3) . . . . ?
C4 C1 C2 C11 6.9(4) . . . . ?
C18 N2 C3 C2 162.7(2) . . . . ?
Ti1 N2 C3 C2 -9.3(3) 2_766 . . . ?
C18 N2 C3 C12 -14.8(4) . . . . ?
Ti1 N2 C3 C12 173.28(19) 2_766 . . . ?
C1 C2 C3 N2 -29.4(4) . . . . ?
C11 C2 C3 N2 156.0(3) . . . . ?
C1 C2 C3 C12 148.1(3) . . . . ?
C11 C2 C3 C12 -26.4(4) . . . . ?
N1 C1 C4 C9 -120.4(3) . . . . ?
C2 C1 C4 C9 59.0(4) . . . . ?
N1 C1 C4 C5 54.0(3) . . . . ?
C2 C1 C4 C5 -126.6(3) . . . . ?
C9 C4 C5 C6 0.2(4) . . . . ?
C1 C4 C5 C6 -174.4(2) . . . . ?
C4 C5 C6 C7 1.9(4) . . . . ?
C5 C6 C7 C8 -2.5(4) . . . . ?
C5 C6 C7 C10 177.8(3) . . . . ?
C6 C7 C8 C9 1.1(4) . . . . ?
C10 C7 C8 C9 -179.1(3) . . . . ?
C5 C4 C9 C8 -1.5(4) . . . . ?
C1 C4 C9 C8 173.0(3) . . . . ?
C7 C8 C9 C4 0.8(4) . . . . ?
N2 C3 C12 C17 120.3(3) . . . . ?
C2 C3 C12 C17 -57.3(3) . . . . ?
N2 C3 C12 C13 -62.7(4) . . . . ?
C2 C3 C12 C13 119.7(3) . . . . ?
C17 C12 C13 C14 0.5(4) . . . . ?
C3 C12 C13 C14 -176.5(3) . . . . ?
C12 C13 C14 C15 -1.1(5) . . . . ?
C13 C14 C15 C16 0.4(5) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C15 C16 C17 C12 -1.6(5) . . . . ?
C13 C12 C17 C16 0.8(4) . . . . ?
C3 C12 C17 C16 177.8(3) . . . . ?
C3 N2 C18 C23 -80.3(3) . . . . ?
Ti1 N2 C18 C23 91.7(3) 2_766 . . . ?
C3 N2 C18 C19 102.8(3) . . . . ?
Ti1 N2 C18 C19 -85.1(3) 2_766 . . . ?
C23 C18 C19 C20 0.6(4) . . . . ?
N2 C18 C19 C20 177.4(3) . . . . ?
C18 C19 C20 C21 -0.6(5) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C23 0.0(5) . . . . ?
C19 C18 C23 C22 -0.4(4) . . . . ?
N2 C18 C23 C22 -177.2(3) . . . . ?
C21 C22 C23 C18 0.1(5) . . . . ?
C26 C24 C25 C26 -0.6(6) 2_767 . . . ?
C24 C25 C26 C24 0.6(6) . . . 2_767 ?
