#------------------------------------------------------------------------------
#$Date: 2020-12-04 04:11:37 +0200 (Fri, 04 Dec 2020) $
#$Revision: 259500 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/82/4518203.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_4518203
loop_
_publ_author_name
'See, Xin Yi'
'Wen, Xuelan'
'Wheeler, T. Alexander'
'Klein, Channing K.'
'Goodpaster, Jason D.'
'Reiner, Benjamin R.'
'Tonks, Ian A.'
_publ_section_title
;
 Iterative Supervised Principal Component Analysis Driven Ligand Design
 for Regioselective Ti-Catalyzed Pyrrole Synthesis
;
_journal_issue                   22
_journal_name_full               'ACS Catalysis'
_journal_page_first              13504
_journal_page_last               13517
_journal_paper_doi               10.1021/acscatal.0c03939
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C50 H62 Cl4 N6 Ti2'
_chemical_formula_sum            'C50 H62 Cl4 N6 Ti2'
_chemical_formula_weight         984.65
_chemical_name_common            Ti(NTol)Cl2bipy*
_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-2018/3
_cell_angle_alpha                116.587(2)
_cell_angle_beta                 93.947(3)
_cell_angle_gamma                112.994(3)
_cell_formula_units_Z            1
_cell_length_a                   9.8644(9)
_cell_length_b                   12.5071(11)
_cell_length_c                   12.5128(10)
_cell_measurement_reflns_used    9920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.1345
_cell_measurement_theta_min      2.345
_cell_volume                     1213.89(19)
_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_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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 0.996
_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  0.0651
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            30009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.440
_diffrn_reflns_theta_min         2.280
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_description       Cube
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.6974
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         5007
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0506
_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)+(0.0535P)²+1.8927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1390
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3671
_reflns_number_total             5007
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            7.cif
_cod_data_source_block           17309_x
_cod_depositor_comments
'Adding full bibliography for 4518200--4518203.cif.'
_cod_original_cell_volume        1213.89(18)
_cod_database_code               4518203
_shelx_shelxl_version_number     2018/3
_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   0.943
_shelx_estimated_absorpt_t_max   0.971
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 0.92325(7) 0.57433(6) 0.56935(5) 0.02148(16) Uani 1 1 d . . . . .
C1 C 1.0288(4) 0.4406(3) 0.6781(3) 0.0253(7) Uani 1 1 d . . . . .
N1 N 1.0050(3) 0.4656(3) 0.5810(2) 0.0218(6) Uani 1 1 d . . . . .
Cl1 Cl 1.12380(10) 0.79295(8) 0.70524(7) 0.0340(2) Uani 1 1 d . . . . .
Cl2 Cl 0.79992(11) 0.58743(10) 0.72571(8) 0.0359(2) Uani 1 1 d . . . . .
C2 C 1.1271(4) 0.5462(4) 0.7971(3) 0.0313(8) Uani 1 1 d . . . . .
H2 H 1.177572 0.636606 0.814140 0.038 Uiso 1 1 calc R U . . .
N2 N 0.8004(3) 0.6625(3) 0.4992(2) 0.0239(6) Uani 1 1 d . . . . .
N3 N 0.6931(3) 0.4101(3) 0.4424(2) 0.0251(6) Uani 1 1 d . . . . .
C3 C 1.1511(5) 0.5189(4) 0.8908(3) 0.0417(10) Uani 1 1 d . . . . .
H3 H 1.218940 0.591860 0.971326 0.050 Uiso 1 1 calc R U . . .
C7 C 1.1088(6) 0.3628(5) 0.9742(4) 0.0587(13) Uani 1 1 d . . . . .
H7A H 1.018806 0.282367 0.960913 0.088 Uiso 1 1 calc R U . . .
H7B H 1.127663 0.441671 1.054503 0.088 Uiso 1 1 calc R U . . .
H7C H 1.199281 0.348088 0.974857 0.088 Uiso 1 1 calc R U . . .
C6 C 0.9567(4) 0.3094(4) 0.6571(3) 0.0321(8) Uani 1 1 d . . . . .
H6 H 0.890580 0.235601 0.576402 0.039 Uiso 1 1 calc R U . . .
C5 C 0.9812(5) 0.2858(4) 0.7539(4) 0.0399(9) Uani 1 1 d . . . . .
H5 H 0.928311 0.196041 0.738221 0.048 Uiso 1 1 calc R U . . .
C4 C 1.0790(5) 0.3880(4) 0.8704(3) 0.0409(9) Uani 1 1 d . . . . .
C8 C 0.8581(4) 0.7932(3) 0.5338(3) 0.0320(8) Uani 1 1 d . . . . .
H8 H 0.947966 0.857919 0.603513 0.038 Uiso 1 1 calc R U . . .
C9 C 0.7933(4) 0.8389(3) 0.4731(3) 0.0327(8) Uani 1 1 d . . . . .
H9 H 0.838376 0.932983 0.501884 0.039 Uiso 1 1 calc R U . . .
C10 C 0.6632(4) 0.7478(3) 0.3706(3) 0.0299(8) Uani 1 1 d . . . . .
C11 C 0.6025(4) 0.6121(3) 0.3363(3) 0.0283(7) Uani 1 1 d . . . . .
H11 H 0.511779 0.545671 0.267738 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6729(4) 0.5727(3) 0.4008(3) 0.0247(7) Uani 1 1 d . . . . .
C13 C 0.5912(5) 0.7917(4) 0.2961(4) 0.0429(10) Uani 1 1 d D . . . .
C14 C 0.5545(9) 0.6895(7) 0.1503(6) 0.0566(17) Uani 0.680(5) 1 d D . P A 1
H14A H 0.506683 0.715577 0.101508 0.085 Uiso 0.680(5) 1 calc R U P A 1
H14B H 0.483764 0.597027 0.128523 0.085 Uiso 0.680(5) 1 calc R U P A 1
H14C H 0.650547 0.693358 0.131592 0.085 Uiso 0.680(5) 1 calc R U P A 1
C15 C 0.6874(10) 0.9272(8) 0.3173(10) 0.073(3) Uani 0.680(5) 1 d D . P A 1
H15A H 0.788202 0.936405 0.306900 0.109 Uiso 0.680(5) 1 calc R U P A 1
H15B H 0.701354 0.995987 0.402453 0.109 Uiso 0.680(5) 1 calc R U P A 1
H15C H 0.637098 0.939846 0.256884 0.109 Uiso 0.680(5) 1 calc R U P A 1
C16 C 0.4306(7) 0.7694(8) 0.3093(7) 0.0556(16) Uani 0.680(5) 1 d D . P A 1
H16A H 0.379011 0.782040 0.249547 0.083 Uiso 0.680(5) 1 calc R U P A 1
H16B H 0.440421 0.834845 0.394614 0.083 Uiso 0.680(5) 1 calc R U P A 1
H16C H 0.369764 0.677035 0.292293 0.083 Uiso 0.680(5) 1 calc R U P A 1
C14' C 0.4509(16) 0.6893(14) 0.2006(12) 0.0566(17) Uani 0.320(5) 1 d D . P A 2
H14D H 0.408319 0.729723 0.165770 0.085 Uiso 0.320(5) 1 calc R U P A 2
H14E H 0.377416 0.645801 0.235464 0.085 Uiso 0.320(5) 1 calc R U P A 2
H14F H 0.469926 0.621320 0.134239 0.085 Uiso 0.320(5) 1 calc R U P A 2
C15' C 0.7238(18) 0.8773(19) 0.273(2) 0.073(3) Uani 0.320(5) 1 d D . P A 2
H15D H 0.763854 0.821131 0.216805 0.109 Uiso 0.320(5) 1 calc R U P A 2
H15E H 0.804726 0.947686 0.352860 0.109 Uiso 0.320(5) 1 calc R U P A 2
H15F H 0.690983 0.919980 0.235123 0.109 Uiso 0.320(5) 1 calc R U P A 2
C16' C 0.5495(17) 0.9003(15) 0.4039(13) 0.0556(16) Uani 0.320(5) 1 d D . P A 2
H16D H 0.490932 0.927921 0.364873 0.083 Uiso 0.320(5) 1 calc R U P A 2
H16E H 0.645098 0.980217 0.466104 0.083 Uiso 0.320(5) 1 calc R U P A 2
H16F H 0.487560 0.857396 0.445097 0.083 Uiso 0.320(5) 1 calc R U P A 2
C17 C 0.6133(4) 0.4298(3) 0.3669(3) 0.0237(7) Uani 1 1 d . . . . .
C18 C 0.4865(4) 0.3227(3) 0.2667(3) 0.0246(7) Uani 1 1 d . . . . .
H18 H 0.435295 0.339718 0.213803 0.030 Uiso 1 1 calc R U . . .
C19 C 0.4314(4) 0.1901(3) 0.2410(3) 0.0255(7) Uani 1 1 d . . . . .
C20 C 0.5079(4) 0.1759(4) 0.3272(3) 0.0322(8) Uani 1 1 d . . . . .
H20 H 0.471234 0.089586 0.319611 0.039 Uiso 1 1 calc R U . . .
C21 C 0.6362(4) 0.2855(3) 0.4233(3) 0.0311(8) Uani 1 1 d . . . . .
H21 H 0.687034 0.271487 0.479288 0.037 Uiso 1 1 calc R U . . .
C22 C 0.2971(4) 0.0696(3) 0.1263(3) 0.0296(8) Uani 1 1 d . . . . .
C23 C 0.2841(5) 0.1025(4) 0.0226(3) 0.0402(9) Uani 1 1 d . . . . .
H23A H 0.384145 0.133797 0.006841 0.060 Uiso 1 1 calc R U . . .
H23B H 0.253169 0.173784 0.049093 0.060 Uiso 1 1 calc R U . . .
H23C H 0.206729 0.020786 -0.054120 0.060 Uiso 1 1 calc R U . . .
C24 C 0.1476(4) 0.0408(4) 0.1606(4) 0.0402(9) Uani 1 1 d . . . . .
H24A H 0.061191 -0.034249 0.085981 0.060 Uiso 1 1 calc R U . . .
H24B H 0.133781 0.121961 0.193467 0.060 Uiso 1 1 calc R U . . .
H24C H 0.151319 0.016102 0.224398 0.060 Uiso 1 1 calc R U . . .
C25 C 0.3204(5) -0.0589(3) 0.0776(3) 0.0392(9) Uani 1 1 d . . . . .
H25A H 0.239027 -0.133223 -0.000610 0.059 Uiso 1 1 calc R U . . .
H25B H 0.315601 -0.085832 0.140273 0.059 Uiso 1 1 calc R U . . .
H25C H 0.421211 -0.038310 0.062441 0.059 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 82.38(11) . 2_766 ?
N1 Ti1 N3 97.62(11) . . ?
N1 Ti1 N3 86.96(10) 2_766 . ?
N1 Ti1 N2 164.49(10) . . ?
N1 Ti1 N2 85.93(10) 2_766 . ?
N3 Ti1 N2 71.52(10) . . ?
N1 Ti1 Cl1 102.44(8) . . ?
N1 Ti1 Cl1 98.46(8) 2_766 . ?
N3 Ti1 Cl1 159.73(8) . . ?
N2 Ti1 Cl1 89.31(7) . . ?
N1 Ti1 Cl2 96.91(8) . . ?
N1 Ti1 Cl2 170.38(8) 2_766 . ?
N3 Ti1 Cl2 83.62(8) . . ?
N2 Ti1 Cl2 92.92(7) . . ?
Cl1 Ti1 Cl2 91.07(4) . . ?
N1 Ti1 Ti1 42.44(8) . 2_766 ?
N1 Ti1 Ti1 39.95(7) 2_766 2_766 ?
N3 Ti1 Ti1 92.86(8) . 2_766 ?
N2 Ti1 Ti1 125.16(7) . 2_766 ?
Cl1 Ti1 Ti1 103.87(4) . 2_766 ?
Cl2 Ti1 Ti1 138.51(4) . 2_766 ?
C2 C1 C6 118.2(3) . . ?
C2 C1 N1 120.9(3) . . ?
C6 C1 N1 120.9(3) . . ?
C1 N1 Ti1 130.0(2) . . ?
C1 N1 Ti1 131.7(2) . 2_766 ?
Ti1 N1 Ti1 97.62(11) . 2_766 ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C8 N2 C12 117.5(3) . . ?
C8 N2 Ti1 125.2(2) . . ?
C12 N2 Ti1 116.4(2) . . ?
C21 N3 C17 117.3(3) . . ?
C21 N3 Ti1 123.1(2) . . ?
C17 N3 Ti1 119.0(2) . . ?
C2 C3 C4 122.1(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C7 122.2(4) . . ?
C3 C4 C7 120.4(4) . . ?
N2 C8 C9 123.2(3) . . ?
N2 C8 H8 118.4 . . ?
C9 C8 H8 118.4 . . ?
C10 C9 C8 120.2(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 116.2(3) . . ?
C9 C10 C13 122.4(3) . . ?
C11 C10 C13 121.4(3) . . ?
C12 C11 C10 120.9(3) . . ?
C12 C11 H11 119.6 . . ?
C10 C11 H11 119.6 . . ?
N2 C12 C11 122.0(3) . . ?
N2 C12 C17 115.3(3) . . ?
C11 C12 C17 122.7(3) . . ?
C14' C13 C15' 122.4(11) . . ?
C15 C13 C16 112.4(5) . . ?
C14' C13 C10 115.9(6) . . ?
C15 C13 C10 116.2(4) . . ?
C15' C13 C10 103.5(7) . . ?
C16 C13 C10 110.7(4) . . ?
C15 C13 C14 105.3(6) . . ?
C16 C13 C14 102.5(5) . . ?
C10 C13 C14 108.6(3) . . ?
C14' C13 C16' 106.5(9) . . ?
C15' C13 C16' 104.2(10) . . ?
C10 C13 C16' 101.9(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C13 C14' H14D 109.5 . . ?
C13 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C13 C15' H15D 109.5 . . ?
C13 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C13 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C13 C16' H16D 109.5 . . ?
C13 C16' H16E 109.5 . . ?
H16D C16' H16E 109.5 . . ?
C13 C16' H16F 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
N3 C17 C18 121.3(3) . . ?
N3 C17 C12 114.8(3) . . ?
C18 C17 C12 123.9(3) . . ?
C17 C18 C19 121.7(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 115.1(3) . . ?
C20 C19 C22 122.6(3) . . ?
C18 C19 C22 122.3(3) . . ?
C21 C20 C19 120.5(3) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
N3 C21 C20 123.6(3) . . ?
N3 C21 H21 118.2 . . ?
C20 C21 H21 118.2 . . ?
C24 C22 C19 109.7(3) . . ?
C24 C22 C23 107.8(3) . . ?
C19 C22 C23 110.1(3) . . ?
C24 C22 C25 109.1(3) . . ?
C19 C22 C25 110.1(3) . . ?
C23 C22 C25 110.0(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 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 1.881(3) . ?
Ti1 N1 1.977(3) 2_766 ?
Ti1 N3 2.199(3) . ?
Ti1 N2 2.285(3) . ?
Ti1 Cl1 2.3304(10) . ?
Ti1 Cl2 2.3518(10) . ?
Ti1 Ti1 2.9042(11) 2_766 ?
C1 C2 1.393(4) . ?
C1 C6 1.395(5) . ?
C1 N1 1.409(4) . ?
C2 C3 1.389(5) . ?
C2 H2 0.9500 . ?
N2 C8 1.337(4) . ?
N2 C12 1.343(4) . ?
N3 C21 1.329(4) . ?
N3 C17 1.353(4) . ?
C3 C4 1.395(6) . ?
C3 H3 0.9500 . ?
C7 C4 1.502(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C6 C5 1.395(5) . ?
C6 H6 0.9500 . ?
C5 C4 1.366(5) . ?
C5 H5 0.9500 . ?
C8 C9 1.385(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(5) . ?
C10 C13 1.531(5) . ?
C11 C12 1.387(4) . ?
C11 H11 0.9500 . ?
C12 C17 1.478(4) . ?
C13 C14' 1.414(12) . ?
C13 C15 1.466(7) . ?
C13 C15' 1.473(15) . ?
C13 C16 1.531(7) . ?
C13 C14 1.597(7) . ?
C13 C16' 1.645(12) . ?
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 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17 C18 1.379(4) . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(4) . ?
C19 C22 1.526(4) . ?
C20 C21 1.374(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 C24 1.516(5) . ?
C22 C23 1.538(5) . ?
C22 C25 1.562(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
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
C2 C1 N1 Ti1 -61.1(4) . . . . ?
C6 C1 N1 Ti1 120.1(3) . . . . ?
C2 C1 N1 Ti1 106.9(3) . . . 2_766 ?
C6 C1 N1 Ti1 -72.0(4) . . . 2_766 ?
N1 Ti1 N1 C1 171.0(3) 2_766 . . . ?
N3 Ti1 N1 C1 -103.2(3) . . . . ?
N2 Ti1 N1 C1 -147.6(4) . . . . ?
Cl1 Ti1 N1 C1 73.9(3) . . . . ?
Cl2 Ti1 N1 C1 -18.7(3) . . . . ?
Ti1 Ti1 N1 C1 171.0(3) 2_766 . . . ?
N1 Ti1 N1 Ti1 0.000(1) 2_766 . . 2_766 ?
N3 Ti1 N1 Ti1 85.88(11) . . . 2_766 ?
N2 Ti1 N1 Ti1 41.4(4) . . . 2_766 ?
Cl1 Ti1 N1 Ti1 -97.04(9) . . . 2_766 ?
Cl2 Ti1 N1 Ti1 170.33(8) . . . 2_766 ?
C6 C1 C2 C3 0.1(5) . . . . ?
N1 C1 C2 C3 -178.8(3) . . . . ?
C1 C2 C3 C4 -0.3(6) . . . . ?
C2 C1 C6 C5 1.1(5) . . . . ?
N1 C1 C6 C5 179.9(3) . . . . ?
C1 C6 C5 C4 -2.1(6) . . . . ?
C6 C5 C4 C3 1.8(6) . . . . ?
C6 C5 C4 C7 -178.5(4) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C2 C3 C4 C7 179.7(4) . . . . ?
C12 N2 C8 C9 -0.3(5) . . . . ?
Ti1 N2 C8 C9 167.9(3) . . . . ?
N2 C8 C9 C10 -0.5(6) . . . . ?
C8 C9 C10 C11 1.4(5) . . . . ?
C8 C9 C10 C13 -177.1(3) . . . . ?
C9 C10 C11 C12 -1.5(5) . . . . ?
C13 C10 C11 C12 177.0(3) . . . . ?
C8 N2 C12 C11 0.2(5) . . . . ?
Ti1 N2 C12 C11 -169.0(3) . . . . ?
C8 N2 C12 C17 -179.6(3) . . . . ?
Ti1 N2 C12 C17 11.2(4) . . . . ?
C10 C11 C12 N2 0.8(5) . . . . ?
C10 C11 C12 C17 -179.5(3) . . . . ?
C9 C10 C13 C14' -174.7(8) . . . . ?
C11 C10 C13 C14' 6.9(9) . . . . ?
C9 C10 C13 C15 15.3(7) . . . . ?
C11 C10 C13 C15 -163.0(6) . . . . ?
C9 C10 C13 C15' 48.4(11) . . . . ?
C11 C10 C13 C15' -130.0(10) . . . . ?
C9 C10 C13 C16 -114.4(5) . . . . ?
C11 C10 C13 C16 67.2(5) . . . . ?
C9 C10 C13 C14 133.8(4) . . . . ?
C11 C10 C13 C14 -44.6(5) . . . . ?
C9 C10 C13 C16' -59.5(7) . . . . ?
C11 C10 C13 C16' 122.1(6) . . . . ?
C21 N3 C17 C18 -6.1(5) . . . . ?
Ti1 N3 C17 C18 165.0(2) . . . . ?
C21 N3 C17 C12 173.9(3) . . . . ?
Ti1 N3 C17 C12 -15.0(4) . . . . ?
N2 C12 C17 N3 2.0(4) . . . . ?
C11 C12 C17 N3 -177.9(3) . . . . ?
N2 C12 C17 C18 -178.1(3) . . . . ?
C11 C12 C17 C18 2.1(5) . . . . ?
N3 C17 C18 C19 2.2(5) . . . . ?
C12 C17 C18 C19 -177.8(3) . . . . ?
C17 C18 C19 C20 3.5(5) . . . . ?
C17 C18 C19 C22 -176.4(3) . . . . ?
C18 C19 C20 C21 -5.3(5) . . . . ?
C22 C19 C20 C21 174.6(3) . . . . ?
C17 N3 C21 C20 4.3(5) . . . . ?
Ti1 N3 C21 C20 -166.4(3) . . . . ?
C19 C20 C21 N3 1.5(6) . . . . ?
C20 C19 C22 C24 86.8(4) . . . . ?
C18 C19 C22 C24 -93.3(4) . . . . ?
C20 C19 C22 C23 -154.8(3) . . . . ?
C18 C19 C22 C23 25.1(4) . . . . ?
C20 C19 C22 C25 -33.3(4) . . . . ?
C18 C19 C22 C25 146.6(3) . . . . ?
