#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315006.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_4315006
loop_
_publ_author_name
'Kensha Marie Clark'
'Joseph W. Ziller'
'Alan F. Heyduk'
_publ_section_title
;
 Steric Control of Coordination Geometry in Titanium-Imido Complexes of
 N,N'-bis(arylimino)acenaphthylene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2222
_journal_page_last               2231
_journal_paper_doi               10.1021/ic902101z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C38 H37 Cl2 N3 Ti, 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H41 Cl6 N3 Ti'
_chemical_formula_weight         824.36
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.581(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.249(5)
_cell_length_b                   21.633(8)
_cell_length_c                   15.987(6)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.32
_cell_volume                     3966(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33004
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.88
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.8805
_exptl_absorpt_correction_T_min  0.8282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1704
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.821
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     459
_refine_ls_number_reflns         8846
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0533P)²+3.7176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                8254
_reflns_number_total             8846
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902101z_si_001_3.cif
_cod_data_source_block           heyduk13
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4315006
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.60956(3) 0.592137(19) 0.97011(3) 0.01873(9) Uani 1 1 d . . .
Cl1 Cl 0.45414(5) 0.65106(3) 0.87751(4) 0.02415(13) Uani 1 1 d . . .
Cl2 Cl 0.56807(5) 0.60420(3) 1.10030(4) 0.02569(13) Uani 1 1 d . . .
Cl3 Cl -0.18347(9) 0.72057(6) 0.57809(9) 0.0728(4) Uani 1 1 d . . .
Cl4 Cl 0.03774(8) 0.70796(4) 0.55260(7) 0.0540(2) Uani 1 1 d . . .
Cl5 Cl 0.29153(8) 0.64109(5) 0.57473(9) 0.0641(3) Uani 1 1 d . . .
Cl6 Cl 0.19736(8) 0.56707(4) 0.68816(6) 0.0506(2) Uani 1 1 d . . .
N1 N 0.70628(17) 0.62485(9) 0.88141(14) 0.0186(4) Uani 1 1 d . . .
N2 N 0.80110(18) 0.59039(9) 1.05435(14) 0.0196(4) Uani 1 1 d . . .
N3 N 0.57986(18) 0.51661(10) 0.93673(15) 0.0229(4) Uani 1 1 d . . .
C1 C 0.8175(2) 0.62146(11) 0.91619(16) 0.0173(4) Uani 1 1 d . . .
C2 C 0.9136(2) 0.63544(11) 0.88417(17) 0.0189(5) Uani 1 1 d . . .
C3 C 0.9212(2) 0.65880(11) 0.80550(18) 0.0220(5) Uani 1 1 d . . .
H3A H 0.8531 0.6705 0.7573 0.026 Uiso 1 1 calc R . .
C4 C 1.0330(2) 0.66481(12) 0.79900(19) 0.0260(5) Uani 1 1 d . . .
H4A H 1.0394 0.6804 0.7454 0.031 Uiso 1 1 calc R . .
C5 C 1.1341(2) 0.64841(12) 0.86933(18) 0.0242(5) Uani 1 1 d . . .
H5A H 1.2075 0.6522 0.8621 0.029 Uiso 1 1 calc R . .
C6 C 1.1292(2) 0.62622(11) 0.95129(18) 0.0221(5) Uani 1 1 d . . .
C7 C 1.2250(2) 0.60972(12) 1.02939(18) 0.0238(5) Uani 1 1 d . . .
H7A H 1.3023 0.6121 1.0292 0.029 Uiso 1 1 calc R . .
C8 C 1.2059(2) 0.59041(12) 1.10498(18) 0.0256(5) Uani 1 1 d . . .
H8A H 1.2712 0.5797 1.1561 0.031 Uiso 1 1 calc R . .
C9 C 1.0929(2) 0.58581(12) 1.11010(18) 0.0226(5) Uani 1 1 d . . .
H9A H 1.0824 0.5731 1.1637 0.027 Uiso 1 1 calc R . .
C10 C 0.9979(2) 0.60049(11) 1.03422(17) 0.0192(5) Uani 1 1 d . . .
C11 C 1.0177(2) 0.62041(11) 0.95618(17) 0.0190(5) Uani 1 1 d . . .
C12 C 0.8704(2) 0.60097(11) 1.01150(16) 0.0185(5) Uani 1 1 d . . .
C13 C 0.6584(2) 0.65014(11) 0.79216(17) 0.0188(5) Uani 1 1 d . . .
C14 C 0.6273(2) 0.61057(12) 0.71827(17) 0.0207(5) Uani 1 1 d . . .
C15 C 0.5860(2) 0.63734(13) 0.63343(18) 0.0248(5) Uani 1 1 d . . .
H15A H 0.5649 0.6114 0.5823 0.030 Uiso 1 1 calc R . .
C16 C 0.5750(2) 0.70163(13) 0.62166(18) 0.0261(5) Uani 1 1 d . . .
C17 C 0.6073(2) 0.73854(12) 0.69695(19) 0.0256(5) Uani 1 1 d . . .
H17A H 0.6009 0.7821 0.6894 0.031 Uiso 1 1 calc R . .
C18 C 0.6487(2) 0.71476(11) 0.78343(17) 0.0205(5) Uani 1 1 d . . .
C19 C 0.6380(2) 0.54141(12) 0.72926(19) 0.0273(5) Uani 1 1 d . . .
H19A H 0.6106 0.5217 0.6703 0.041 Uiso 1 1 calc R . .
H19B H 0.5907 0.5272 0.7638 0.041 Uiso 1 1 calc R . .
H19C H 0.7198 0.5304 0.7609 0.041 Uiso 1 1 calc R . .
C20 C 0.5240(3) 0.72833(16) 0.5283(2) 0.0360(7) Uani 1 1 d . . .
H20A H 0.5783 0.7587 0.5194 0.054 Uiso 1 1 calc R . .
H20B H 0.4495 0.7485 0.5208 0.054 Uiso 1 1 calc R . .
H20C H 0.5113 0.6950 0.4843 0.054 Uiso 1 1 calc R . .
C21 C 0.6826(2) 0.75636(12) 0.86347(18) 0.0252(5) Uani 1 1 d . . .
H21A H 0.6580 0.7988 0.8444 0.038 Uiso 1 1 calc R . .
H21B H 0.7674 0.7552 0.8937 0.038 Uiso 1 1 calc R . .
H21C H 0.6445 0.7423 0.9047 0.038 Uiso 1 1 calc R . .
C22 C 0.8558(2) 0.57926(11) 1.14947(17) 0.0199(5) Uani 1 1 d . . .
C23 C 0.8777(2) 0.63081(11) 1.20683(17) 0.0217(5) Uani 1 1 d . . .
C24 C 0.9366(2) 0.62013(12) 1.29796(18) 0.0242(5) Uani 1 1 d . . .
H24A H 0.9519 0.6541 1.3381 0.029 Uiso 1 1 calc R . .
C25 C 0.9738(2) 0.56141(12) 1.33204(17) 0.0238(5) Uani 1 1 d . . .
C26 C 0.9492(2) 0.51137(12) 1.27204(18) 0.0238(5) Uani 1 1 d . . .
H26A H 0.9741 0.4711 1.2943 0.029 Uiso 1 1 calc R . .
C27 C 0.8893(2) 0.51940(12) 1.18087(18) 0.0223(5) Uani 1 1 d . . .
C28 C 0.8378(2) 0.69499(12) 1.17292(19) 0.0277(5) Uani 1 1 d . . .
H28A H 0.8653 0.7245 1.2224 0.042 Uiso 1 1 calc R . .
H28B H 0.7524 0.6960 1.1476 0.042 Uiso 1 1 calc R . .
H28C H 0.8697 0.7061 1.1267 0.042 Uiso 1 1 calc R . .
C29 C 1.0342(3) 0.55137(14) 1.43059(19) 0.0319(6) Uani 1 1 d . . .
H29A H 1.0924 0.5839 1.4549 0.048 Uiso 1 1 calc R . .
H29B H 1.0729 0.5110 1.4407 0.048 Uiso 1 1 calc R . .
H29C H 0.9768 0.5527 1.4605 0.048 Uiso 1 1 calc R . .
C30 C 0.8628(2) 0.46500(12) 1.11740(18) 0.0277(6) Uani 1 1 d . . .
H30A H 0.8720 0.4265 1.1514 0.042 Uiso 1 1 calc R . .
H30B H 0.9167 0.4651 1.0844 0.042 Uiso 1 1 calc R . .
H30C H 0.7825 0.4682 1.0753 0.042 Uiso 1 1 calc R . .
C31 C 0.5270(2) 0.46133(12) 0.89937(17) 0.0230(5) Uani 1 1 d . . .
C32 C 0.4093(2) 0.45108(12) 0.89092(19) 0.0267(5) Uani 1 1 d . . .
C33 C 0.3542(2) 0.39744(13) 0.8487(2) 0.0299(6) Uani 1 1 d . . .
H33A H 0.2753 0.3903 0.8427 0.036 Uiso 1 1 calc R . .
C34 C 0.4123(3) 0.35377(13) 0.8149(2) 0.0341(6) Uani 1 1 d . . .
H34A H 0.3726 0.3181 0.7846 0.041 Uiso 1 1 calc R . .
C35 C 0.5281(3) 0.36336(13) 0.82632(19) 0.0303(6) Uani 1 1 d . . .
H35A H 0.5683 0.3333 0.8049 0.036 Uiso 1 1 calc R . .
C36 C 0.5877(2) 0.41636(12) 0.86871(18) 0.0256(5) Uani 1 1 d . . .
C37 C 0.3448(3) 0.49708(14) 0.9269(2) 0.0352(7) Uani 1 1 d . . .
H37A H 0.2661 0.4816 0.9171 0.053 Uiso 1 1 calc R . .
H37B H 0.3397 0.5366 0.8959 0.053 Uiso 1 1 calc R . .
H37C H 0.3866 0.5029 0.9910 0.053 Uiso 1 1 calc R . .
C38 C 0.7148(2) 0.42374(13) 0.8810(2) 0.0312(6) Uani 1 1 d . . .
H38A H 0.7259 0.4155 0.8242 0.047 Uiso 1 1 calc R . .
H38B H 0.7613 0.3944 0.9263 0.047 Uiso 1 1 calc R . .
H38C H 0.7398 0.4660 0.9004 0.047 Uiso 1 1 calc R . .
C39 C -0.0905(4) 0.75158(18) 0.5305(4) 0.0626(12) Uani 1 1 d . . .
H39A H -0.0694 0.7941 0.5535 0.075 Uiso 1 1 calc R . .
H39B H -0.1312 0.7543 0.4650 0.075 Uiso 1 1 calc R . .
C40 C 0.3196(3) 0.5832(2) 0.6576(3) 0.0560(11) Uani 1 1 d . . .
H40A H 0.3439 0.5449 0.6352 0.067 Uiso 1 1 calc R . .
H40B H 0.3851 0.5967 0.7113 0.067 Uiso 1 1 calc R . .
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'
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
N3 Ti1 N1 101.75(9) . . ?
N3 Ti1 N2 103.39(9) . . ?
N1 Ti1 N2 73.45(8) . . ?
N3 Ti1 Cl2 107.21(8) . . ?
N1 Ti1 Cl2 148.82(6) . . ?
N2 Ti1 Cl2 88.64(6) . . ?
N3 Ti1 Cl1 106.60(8) . . ?
N1 Ti1 Cl1 85.50(6) . . ?
N2 Ti1 Cl1 146.24(6) . . ?
Cl2 Ti1 Cl1 96.90(3) . . ?
C1 N1 C13 116.8(2) . . ?
C1 N1 Ti1 115.01(17) . . ?
C13 N1 Ti1 128.16(14) . . ?
C12 N2 C22 116.1(2) . . ?
C12 N2 Ti1 114.95(17) . . ?
C22 N2 Ti1 128.93(15) . . ?
C31 N3 Ti1 165.27(19) . . ?
N1 C1 C2 134.2(2) . . ?
N1 C1 C12 118.2(2) . . ?
C2 C1 C12 107.6(2) . . ?
C3 C2 C11 119.3(2) . . ?
C3 C2 C1 135.0(2) . . ?
C11 C2 C1 105.7(2) . . ?
C2 C3 C4 118.3(2) . . ?
C2 C3 H3A 120.8 . . ?
C4 C3 H3A 120.8 . . ?
C5 C4 C3 121.7(3) . . ?
C5 C4 H4A 119.2 . . ?
C3 C4 H4A 119.2 . . ?
C4 C5 C6 121.2(2) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C11 C6 C5 116.1(2) . . ?
C11 C6 C7 116.5(2) . . ?
C5 C6 C7 127.3(2) . . ?
C8 C7 C6 120.3(2) . . ?
C8 C7 H7A 119.8 . . ?
C6 C7 H7A 119.8 . . ?
C7 C8 C9 122.9(2) . . ?
C7 C8 H8A 118.5 . . ?
C9 C8 H8A 118.5 . . ?
C10 C9 C8 117.9(2) . . ?
C10 C9 H9A 121.1 . . ?
C8 C9 H9A 121.1 . . ?
C9 C10 C11 119.1(2) . . ?
C9 C10 C12 134.9(2) . . ?
C11 C10 C12 106.0(2) . . ?
C6 C11 C10 123.2(2) . . ?
C6 C11 C2 123.3(2) . . ?
C10 C11 C2 113.5(2) . . ?
N2 C12 C10 135.1(2) . . ?
N2 C12 C1 117.7(2) . . ?
C10 C12 C1 107.1(2) . . ?
C14 C13 C18 122.4(2) . . ?
C14 C13 N1 119.8(2) . . ?
C18 C13 N1 117.7(2) . . ?
C15 C14 C13 117.7(2) . . ?
C15 C14 C19 120.8(2) . . ?
C13 C14 C19 121.5(2) . . ?
C14 C15 C16 121.7(2) . . ?
C14 C15 H15A 119.1 . . ?
C16 C15 H15A 119.1 . . ?
C17 C16 C15 118.1(2) . . ?
C17 C16 C20 122.0(3) . . ?
C15 C16 C20 119.8(3) . . ?
C16 C17 C18 123.0(2) . . ?
C16 C17 H17A 118.5 . . ?
C18 C17 H17A 118.5 . . ?
C17 C18 C13 117.0(2) . . ?
C17 C18 C21 121.4(2) . . ?
C13 C18 C21 121.6(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 122.4(2) . . ?
C27 C22 N2 120.0(2) . . ?
C23 C22 N2 117.6(2) . . ?
C24 C23 C22 117.2(2) . . ?
C24 C23 C28 120.7(2) . . ?
C22 C23 C28 122.1(2) . . ?
C25 C24 C23 122.4(2) . . ?
C25 C24 H24A 118.8 . . ?
C23 C24 H24A 118.8 . . ?
C24 C25 C26 118.2(2) . . ?
C24 C25 C29 121.0(2) . . ?
C26 C25 C29 120.8(2) . . ?
C27 C26 C25 121.7(2) . . ?
C27 C26 H26A 119.2 . . ?
C25 C26 H26A 119.2 . . ?
C26 C27 C22 118.1(2) . . ?
C26 C27 C30 121.0(2) . . ?
C22 C27 C30 120.9(2) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N3 C31 C36 121.3(2) . . ?
N3 C31 C32 118.7(2) . . ?
C36 C31 C32 120.1(2) . . ?
C33 C32 C31 118.7(3) . . ?
C33 C32 C37 120.4(2) . . ?
C31 C32 C37 120.9(2) . . ?
C32 C33 C34 121.6(3) . . ?
C32 C33 H33A 119.2 . . ?
C34 C33 H33A 119.2 . . ?
C35 C34 C33 119.0(3) . . ?
C35 C34 H34A 120.5 . . ?
C33 C34 H34A 120.5 . . ?
C34 C35 C36 121.6(3) . . ?
C34 C35 H35A 119.2 . . ?
C36 C35 H35A 119.2 . . ?
C35 C36 C31 118.9(3) . . ?
C35 C36 C38 119.2(3) . . ?
C31 C36 C38 121.8(2) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Cl3 C39 Cl4 112.8(2) . . ?
Cl3 C39 H39A 109.0 . . ?
Cl4 C39 H39A 109.0 . . ?
Cl3 C39 H39B 109.0 . . ?
Cl4 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
Cl6 C40 Cl5 112.8(2) . . ?
Cl6 C40 H40A 109.0 . . ?
Cl5 C40 H40A 109.0 . . ?
Cl6 C40 H40B 109.0 . . ?
Cl5 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
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 N3 1.718(2) . ?
Ti1 N1 2.257(2) . ?
Ti1 N2 2.258(2) . ?
Ti1 Cl2 2.3241(10) . ?
Ti1 Cl1 2.3366(9) . ?
Cl3 C39 1.713(4) . ?
Cl4 C39 1.758(4) . ?
Cl5 C40 1.767(5) . ?
Cl6 C40 1.765(4) . ?
N1 C1 1.280(3) . ?
N1 C13 1.446(3) . ?
N2 C12 1.285(3) . ?
N2 C22 1.450(3) . ?
N3 C31 1.391(3) . ?
C1 C2 1.471(3) . ?
C1 C12 1.498(3) . ?
C2 C3 1.388(4) . ?
C2 C11 1.423(3) . ?
C3 C4 1.416(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.416(4) . ?
C5 H5A 0.9500 . ?
C6 C11 1.401(3) . ?
C6 C7 1.425(4) . ?
C7 C8 1.374(4) . ?
C7 H7A 0.9500 . ?
C8 C9 1.418(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.390(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.419(4) . ?
C10 C12 1.474(3) . ?
C13 C14 1.399(4) . ?
C13 C18 1.406(3) . ?
C14 C15 1.396(4) . ?
C14 C19 1.507(4) . ?
C15 C16 1.404(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.381(4) . ?
C16 C20 1.515(4) . ?
C17 C18 1.393(4) . ?
C17 H17A 0.9500 . ?
C18 C21 1.499(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.397(3) . ?
C22 C23 1.408(4) . ?
C23 C24 1.399(4) . ?
C23 C28 1.508(4) . ?
C24 C25 1.394(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.407(4) . ?
C25 C29 1.503(4) . ?
C26 C27 1.393(4) . ?
C26 H26A 0.9500 . ?
C27 C30 1.513(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C36 1.412(4) . ?
C31 C32 1.417(4) . ?
C32 C33 1.392(4) . ?
C32 C37 1.505(4) . ?
C33 C34 1.400(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.381(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.399(4) . ?
C35 H35A 0.9500 . ?
C36 C38 1.509(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
