#------------------------------------------------------------------------------
#$Date: 2020-02-21 01:46:26 +0200 (Fri, 21 Feb 2020) $
#$Revision: 248332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/42/4134211.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_4134211
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         'C29 H30 Cl2 N4 Ti'
_chemical_formula_sum            'C29 H30 Cl2 N4 Ti'
_chemical_formula_weight         553.37
_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
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 105.03(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.952(4)
_cell_length_b                   16.038(5)
_cell_length_c                   15.834(6)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.543
_cell_measurement_theta_min      2.308
_cell_volume                     2686.1(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 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.546
_diffrn_reflns_theta_min         2.306
_diffrn_source                   'Bruker Photon-II CMOS'
_exptl_absorpt_coefficient_mu    0.543
_exptl_absorpt_correction_T_max  0.7491
_exptl_absorpt_correction_T_min  0.6204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            'Dark amber'
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       Block
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         8174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0513
_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)+(0.0458P)²+4.6956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6321
_reflns_number_total             8174
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            19010_a.cif
_cod_data_source_block           19010_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        2686.3(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4134211
_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.
;
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 0.78830(4) 0.63109(2) 0.73253(3) 0.01710(10) Uani 1 1 d . . . . .
C1 C 0.6847(2) 0.77294(13) 0.80907(14) 0.0173(4) Uani 1 1 d . . . . .
Cl1 Cl 0.99887(5) 0.61479(4) 0.81996(4) 0.02471(13) Uani 1 1 d . . . . .
N1 N 0.76058(19) 0.73017(11) 0.77118(13) 0.0191(4) Uani 1 1 d . . . . .
Cl2 Cl 0.59248(5) 0.63462(4) 0.62130(4) 0.02337(12) Uani 1 1 d . . . . .
C2 C 0.5989(2) 0.72953(13) 0.84465(15) 0.0183(4) Uani 1 1 d . . . . .
N2 N 0.69109(18) 0.59364(11) 0.82710(12) 0.0180(4) Uani 1 1 d . . . . .
N3 N 0.87660(18) 0.66100(12) 0.62236(13) 0.0198(4) Uani 1 1 d . . . . .
C3 C 0.6096(2) 0.64047(13) 0.85609(14) 0.0179(4) Uani 1 1 d . . . . .
C4 C 0.6980(2) 0.86567(13) 0.80991(14) 0.0176(4) Uani 1 1 d . . . . .
N4 N 0.8043(2) 0.48686(12) 0.69184(13) 0.0223(4) Uani 1 1 d . . . . .
C5 C 0.7260(2) 0.90474(13) 0.73840(15) 0.0207(4) Uani 1 1 d . . . . .
H5 H 0.738061 0.871888 0.691283 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7366(2) 0.99106(14) 0.73510(16) 0.0228(5) Uani 1 1 d . . . . .
H6 H 0.755198 1.016250 0.685572 0.027 Uiso 1 1 calc R U . . .
C7 C 0.7203(2) 1.04118(13) 0.80326(16) 0.0220(4) Uani 1 1 d . . . . .
C11 C 0.4971(2) 0.77542(14) 0.87516(17) 0.0239(5) Uani 1 1 d . . . . .
H11A H 0.490258 0.832657 0.852744 0.036 Uiso 1 1 calc R U . . .
H11B H 0.519306 0.776505 0.939215 0.036 Uiso 1 1 calc R U . . .
H11C H 0.416059 0.746773 0.853236 0.036 Uiso 1 1 calc R U . . .
C10 C 0.7233(3) 1.13493(14) 0.79787(19) 0.0292(5) Uani 1 1 d . . . . .
H10A H 0.767818 1.151544 0.754236 0.044 Uiso 1 1 calc R U . . .
H10B H 0.767488 1.157762 0.855047 0.044 Uiso 1 1 calc R U . . .
H10C H 0.636659 1.156466 0.780837 0.044 Uiso 1 1 calc R U . . .
C9 C 0.6871(2) 0.91554(14) 0.88039(16) 0.0222(4) Uani 1 1 d . . . . .
H9 H 0.672405 0.890367 0.931169 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6977(2) 1.00165(14) 0.87606(16) 0.0246(5) Uani 1 1 d . . . . .
H8 H 0.689214 1.034533 0.924126 0.030 Uiso 1 1 calc R U . . .
C12 C 0.5281(2) 0.60072(14) 0.90935(15) 0.0217(4) Uani 1 1 d . . . . .
H12A H 0.517191 0.540793 0.894281 0.026 Uiso 1 1 calc R U . . .
H12B H 0.443450 0.627021 0.893334 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7042(2) 0.50770(13) 0.85546(14) 0.0191(4) Uani 1 1 d . . . . .
C13 C 0.5844(3) 0.60935(16) 1.00819(17) 0.0292(5) Uani 1 1 d . . . . .
H13A H 0.665688 0.580081 1.025171 0.044 Uiso 1 1 calc R U . . .
H13B H 0.526309 0.585002 1.039164 0.044 Uiso 1 1 calc R U . . .
H13C H 0.597354 0.668496 1.023444 0.044 Uiso 1 1 calc R U . . .
C15 C 0.6220(2) 0.44627(14) 0.81099(15) 0.0214(4) Uani 1 1 d . . . . .
H15 H 0.556404 0.460599 0.760923 0.026 Uiso 1 1 calc R U . . .
C16 C 0.6362(3) 0.36418(14) 0.83989(16) 0.0265(5) Uani 1 1 d . . . . .
H16 H 0.578882 0.322599 0.810585 0.032 Uiso 1 1 calc R U . . .
C17 C 0.7348(3) 0.34295(15) 0.91218(18) 0.0337(6) Uani 1 1 d . . . . .
H17 H 0.745076 0.286706 0.931551 0.040 Uiso 1 1 calc R U . . .
C18 C 0.8176(3) 0.40337(16) 0.95565(17) 0.0317(6) Uani 1 1 d . . . . .
H18 H 0.884384 0.388694 1.004903 0.038 Uiso 1 1 calc R U . . .
C19 C 0.8030(2) 0.48596(15) 0.92706(16) 0.0250(5) Uani 1 1 d . . . . .
H19 H 0.860402 0.527406 0.956459 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8421(2) 0.73353(14) 0.57945(16) 0.0233(5) Uani 1 1 d . . . . .
H20 H 0.787864 0.770055 0.600049 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8822(2) 0.75726(15) 0.50648(17) 0.0252(5) Uani 1 1 d . . . . .
H21 H 0.857183 0.809289 0.478688 0.030 Uiso 1 1 calc R U . . .
C22 C 0.9592(2) 0.70371(17) 0.47523(17) 0.0268(5) Uani 1 1 d . . . . .
H22 H 0.986056 0.717442 0.424532 0.032 Uiso 1 1 calc R U . . .
C23 C 0.9963(2) 0.62952(16) 0.51938(17) 0.0267(5) Uani 1 1 d . . . . .
H23 H 1.049917 0.591890 0.499627 0.032 Uiso 1 1 calc R U . . .
C25 C 0.7305(2) 0.45636(14) 0.61684(16) 0.0240(5) Uani 1 1 d . . . . .
H25 H 0.671293 0.492761 0.580235 0.029 Uiso 1 1 calc R U . . .
C26 C 0.7364(3) 0.37422(15) 0.59011(18) 0.0272(5) Uani 1 1 d . . . . .
H26 H 0.683093 0.355423 0.536180 0.033 Uiso 1 1 calc R U . . .
C27 C 0.8211(3) 0.32039(15) 0.6433(2) 0.0311(6) Uani 1 1 d . . . . .
H27 H 0.825586 0.263597 0.627323 0.037 Uiso 1 1 calc R U . . .
C28 C 0.8988(3) 0.35078(16) 0.7199(2) 0.0320(6) Uani 1 1 d . . . . .
H28 H 0.958695 0.315315 0.757236 0.038 Uiso 1 1 calc R U . . .
C29 C 0.8885(3) 0.43400(15) 0.74200(18) 0.0275(5) Uani 1 1 d . . . . .
H29 H 0.943126 0.454462 0.794674 0.033 Uiso 1 1 calc R U . . .
C24 C 0.9543(2) 0.61075(15) 0.59278(16) 0.0228(5) Uani 1 1 d . . . . .
H24 H 0.981783 0.560313 0.623263 0.027 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 N2 81.24(8) . . ?
N1 Ti1 N3 102.97(8) . . ?
N2 Ti1 N3 173.68(7) . . ?
N1 Ti1 Cl1 97.23(7) . . ?
N2 Ti1 Cl1 98.37(6) . . ?
N3 Ti1 Cl1 85.87(6) . . ?
N1 Ti1 Cl2 91.84(7) . . ?
N2 Ti1 Cl2 90.47(6) . . ?
N3 Ti1 Cl2 84.72(6) . . ?
Cl1 Ti1 Cl2 168.18(3) . . ?
N1 Ti1 N4 171.18(8) . . ?
N2 Ti1 N4 90.10(7) . . ?
N3 Ti1 N4 85.53(7) . . ?
Cl1 Ti1 N4 85.61(5) . . ?
Cl2 Ti1 N4 86.55(5) . . ?
N1 C1 C2 119.13(19) . . ?
N1 C1 C4 116.39(19) . . ?
C2 C1 C4 124.48(19) . . ?
C1 N1 Ti1 143.65(16) . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 C11 120.84(19) . . ?
C3 C2 C11 118.9(2) . . ?
C3 N2 C14 116.82(19) . . ?
C3 N2 Ti1 125.57(15) . . ?
C14 N2 Ti1 117.28(14) . . ?
C24 N3 C20 117.5(2) . . ?
C24 N3 Ti1 125.49(16) . . ?
C20 N3 Ti1 116.88(15) . . ?
N2 C3 C2 123.7(2) . . ?
N2 C3 C12 119.76(19) . . ?
C2 C3 C12 116.47(19) . . ?
C5 C4 C9 118.1(2) . . ?
C5 C4 C1 118.76(19) . . ?
C9 C4 C1 123.1(2) . . ?
C25 N4 C29 117.0(2) . . ?
C25 N4 Ti1 120.98(16) . . ?
C29 N4 Ti1 121.99(17) . . ?
C6 C5 C4 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.1(2) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C6 117.7(2) . . ?
C8 C7 C10 120.8(2) . . ?
C6 C7 C10 121.5(2) . . ?
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 . . ?
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 . . ?
C8 C9 C4 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C9 C8 C7 121.9(2) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C3 C12 C13 113.0(2) . . ?
C3 C12 H12A 109.0 . . ?
C13 C12 H12A 109.0 . . ?
C3 C12 H12B 109.0 . . ?
C13 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C19 C14 C15 119.8(2) . . ?
C19 C14 N2 119.0(2) . . ?
C15 C14 N2 121.1(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 119.9(2) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.1(2) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
N3 C20 C21 123.1(2) . . ?
N3 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 118.7(2) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 H21 120.6 . . ?
C21 C22 C23 118.6(2) . . ?
C21 C22 H22 120.7 . . ?
C23 C22 H22 120.7 . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N4 C25 C26 123.3(2) . . ?
N4 C25 H25 118.3 . . ?
C26 C25 H25 118.3 . . ?
C27 C26 C25 118.9(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C28 C27 C26 118.6(2) . . ?
C28 C27 H27 120.7 . . ?
C26 C27 H27 120.7 . . ?
C27 C28 C29 119.3(3) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
N4 C29 C28 122.8(3) . . ?
N4 C29 H29 118.6 . . ?
C28 C29 H29 118.6 . . ?
N3 C24 C23 122.6(2) . . ?
N3 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
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 1.7573(19) . ?
Ti1 N2 2.136(2) . ?
Ti1 N3 2.255(2) . ?
Ti1 Cl1 2.3765(11) . ?
Ti1 Cl2 2.3971(11) . ?
Ti1 N4 2.420(2) . ?
C1 N1 1.334(3) . ?
C1 C2 1.399(3) . ?
C1 C4 1.494(3) . ?
C2 C3 1.441(3) . ?
C2 C11 1.516(3) . ?
N2 C3 1.335(3) . ?
N2 C14 1.445(3) . ?
N3 C24 1.342(3) . ?
N3 C20 1.351(3) . ?
C3 C12 1.518(3) . ?
C4 C5 1.396(3) . ?
C4 C9 1.403(3) . ?
N4 C25 1.344(3) . ?
N4 C29 1.349(3) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.394(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.393(4) . ?
C7 C10 1.507(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9 C8 1.389(3) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C12 C13 1.532(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C19 1.393(3) . ?
C14 C15 1.396(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.389(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.396(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.387(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.382(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.378(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C24 H24 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
C2 C1 N1 Ti1 11.6(4) . . . . ?
C4 C1 N1 Ti1 -168.2(2) . . . . ?
N2 Ti1 N1 C1 -25.2(3) . . . . ?
N3 Ti1 N1 C1 150.0(3) . . . . ?
Cl1 Ti1 N1 C1 -122.6(3) . . . . ?
Cl2 Ti1 N1 C1 65.0(3) . . . . ?
N1 C1 C2 C3 12.4(3) . . . . ?
C4 C1 C2 C3 -167.8(2) . . . . ?
N1 C1 C2 C11 -170.2(2) . . . . ?
C4 C1 C2 C11 9.6(3) . . . . ?
C14 N2 C3 C2 170.6(2) . . . . ?
Ti1 N2 C3 C2 -16.2(3) . . . . ?
C14 N2 C3 C12 -5.3(3) . . . . ?
Ti1 N2 C3 C12 167.89(16) . . . . ?
C1 C2 C3 N2 -6.5(3) . . . . ?
C11 C2 C3 N2 176.1(2) . . . . ?
C1 C2 C3 C12 169.6(2) . . . . ?
C11 C2 C3 C12 -7.9(3) . . . . ?
N1 C1 C4 C5 35.2(3) . . . . ?
C2 C1 C4 C5 -144.6(2) . . . . ?
N1 C1 C4 C9 -143.0(2) . . . . ?
C2 C1 C4 C9 37.1(3) . . . . ?
C9 C4 C5 C6 -3.1(4) . . . . ?
C1 C4 C5 C6 178.5(2) . . . . ?
C4 C5 C6 C7 0.4(4) . . . . ?
C5 C6 C7 C8 2.3(4) . . . . ?
C5 C6 C7 C10 -176.1(2) . . . . ?
C5 C4 C9 C8 3.2(4) . . . . ?
C1 C4 C9 C8 -178.5(2) . . . . ?
C4 C9 C8 C7 -0.6(4) . . . . ?
C6 C7 C8 C9 -2.2(4) . . . . ?
C10 C7 C8 C9 176.2(2) . . . . ?
N2 C3 C12 C13 95.8(3) . . . . ?
C2 C3 C12 C13 -80.4(3) . . . . ?
C3 N2 C14 C19 -96.5(3) . . . . ?
Ti1 N2 C14 C19 89.7(2) . . . . ?
C3 N2 C14 C15 85.2(3) . . . . ?
Ti1 N2 C14 C15 -88.6(2) . . . . ?
C19 C14 C15 C16 2.2(4) . . . . ?
N2 C14 C15 C16 -179.6(2) . . . . ?
C14 C15 C16 C17 -1.7(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C15 C14 C19 C18 -1.7(4) . . . . ?
N2 C14 C19 C18 -180.0(2) . . . . ?
C17 C18 C19 C14 0.7(4) . . . . ?
C24 N3 C20 C21 0.7(4) . . . . ?
Ti1 N3 C20 C21 -175.46(19) . . . . ?
N3 C20 C21 C22 1.2(4) . . . . ?
C20 C21 C22 C23 -1.9(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C29 N4 C25 C26 0.7(4) . . . . ?
Ti1 N4 C25 C26 179.60(18) . . . . ?
N4 C25 C26 C27 0.8(4) . . . . ?
C25 C26 C27 C28 -1.6(4) . . . . ?
C26 C27 C28 C29 0.9(4) . . . . ?
C25 N4 C29 C28 -1.4(4) . . . . ?
Ti1 N4 C29 C28 179.7(2) . . . . ?
C27 C28 C29 N4 0.6(4) . . . . ?
C20 N3 C24 C23 -2.0(4) . . . . ?
Ti1 N3 C24 C23 173.83(18) . . . . ?
C22 C23 C24 N3 1.3(4) . . . . ?
