#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315007.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_4315007
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_sum            'C37 H46 Cl4 N4 Ti'
_chemical_formula_weight         736.48
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                104.719(3)
_cell_angle_beta                 112.632(2)
_cell_angle_gamma                92.344(3)
_cell_formula_units_Z            2
_cell_length_a                   12.1324(17)
_cell_length_b                   13.1859(18)
_cell_length_c                   13.2874(19)
_cell_measurement_temperature    158(2)
_cell_volume                     1874.6(5)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            16242
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  0.9179
_exptl_absorpt_correction_T_min  0.8450
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular_cut
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6398
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0568P)²+6.1673P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                5396
_reflns_number_total             6398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902101z_si_001_4.cif
_cod_data_source_block           afh97
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'n/a' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4315007
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.42793(6) 0.76839(5) 0.34579(6) 0.02674(19) Uani 1 1 d . . .
Cl1 Cl 0.33604(8) 0.92968(7) 0.37506(8) 0.0308(2) Uani 1 1 d . A .
Cl2 Cl 0.45480(8) 0.58956(7) 0.28321(9) 0.0366(3) Uani 1 1 d . A .
N1 N 0.2355(2) 0.6916(2) 0.3262(2) 0.0189(6) Uiso 1 1 d . A .
N2 N 0.2926(2) 0.7403(2) 0.1613(2) 0.0195(6) Uiso 1 1 d . A .
N3 N 0.5553(4) 0.8229(4) 0.3297(4) 0.0173(10) Uiso 0.65 1 d P A 1
N4 N 0.4933(4) 0.8105(4) 0.5288(4) 0.0148(9) Uiso 0.65 1 d P A 1
H41 H 0.5308 0.8797 0.5534 0.018 Uiso 0.65 1 calc PR A 1
H42 H 0.4243 0.8136 0.5422 0.018 Uiso 0.65 1 calc PR A 1
N3B N 0.5523(7) 0.8720(8) 0.3446(7) 0.0200(19) Uiso 0.35 1 d P A 2
H31 H 0.5066 0.9098 0.2987 0.024 Uiso 0.35 1 calc PR A 2
H32 H 0.5827 0.9179 0.4173 0.024 Uiso 0.35 1 calc PR A 2
N4B N 0.4949(7) 0.7626(7) 0.4968(7) 0.0195(18) Uiso 0.35 1 d P A 2
C1 C 0.1524(3) 0.6732(3) 0.2254(3) 0.0179(7) Uani 1 1 d . . .
C2 C 0.0212(3) 0.6335(3) 0.1727(3) 0.0204(7) Uani 1 1 d . A .
C3 C -0.0608(3) 0.6017(3) 0.2107(3) 0.0248(8) Uani 1 1 d . . .
H3A H -0.0360 0.6009 0.2875 0.030 Uiso 1 1 calc R A .
C4 C -0.1836(3) 0.5702(3) 0.1324(3) 0.0300(9) Uani 1 1 d . A .
H4A H -0.2409 0.5483 0.1582 0.036 Uiso 1 1 calc R . .
C5 C -0.2228(3) 0.5702(3) 0.0209(3) 0.0287(8) Uani 1 1 d . . .
H5A H -0.3059 0.5485 -0.0287 0.034 Uiso 1 1 calc R A .
C6 C -0.1403(3) 0.6023(3) -0.0208(3) 0.0240(8) Uani 1 1 d . A .
C7 C -0.1666(3) 0.6065(3) -0.1332(3) 0.0276(8) Uani 1 1 d . . .
H7A H -0.2470 0.5848 -0.1899 0.033 Uiso 1 1 calc R A .
C8 C -0.0773(3) 0.6416(3) -0.1606(3) 0.0286(8) Uani 1 1 d . A .
H8A H -0.0977 0.6437 -0.2365 0.034 Uiso 1 1 calc R . .
C9 C 0.0445(3) 0.6749(3) -0.0804(3) 0.0243(8) Uani 1 1 d . . .
H9A H 0.1046 0.6995 -0.1017 0.029 Uiso 1 1 calc R A .
C10 C 0.0733(3) 0.6707(3) 0.0289(3) 0.0204(7) Uani 1 1 d . A .
C11 C 0.1848(3) 0.6985(3) 0.1350(3) 0.0181(7) Uani 1 1 d . A .
C12 C -0.0190(3) 0.6341(3) 0.0576(3) 0.0196(7) Uani 1 1 d . . .
C13 C 0.2019(3) 0.6724(3) 0.4132(3) 0.0199(7) Uani 1 1 d . . .
C14 C 0.1566(3) 0.7511(3) 0.4713(3) 0.0249(8) Uani 1 1 d . A .
H14A H 0.1485 0.8167 0.4539 0.030 Uiso 1 1 calc R . .
C15 C 0.1234(3) 0.7325(3) 0.5552(3) 0.0284(8) Uani 1 1 d . . .
C16 C 0.1374(3) 0.6355(3) 0.5789(3) 0.0294(9) Uani 1 1 d . A .
H16A H 0.1142 0.6224 0.6356 0.035 Uiso 1 1 calc R . .
C17 C 0.1843(3) 0.5576(3) 0.5224(3) 0.0259(8) Uani 1 1 d . . .
C18 C 0.2172(3) 0.5772(3) 0.4390(3) 0.0233(8) Uani 1 1 d . A .
H18A H 0.2501 0.5253 0.3996 0.028 Uiso 1 1 calc R . .
C19 C 0.0727(4) 0.8152(4) 0.6188(4) 0.0399(10) Uani 1 1 d . A .
H19A H 0.0688 0.8777 0.5911 0.060 Uiso 1 1 calc R . .
H19B H 0.1250 0.8358 0.7005 0.060 Uiso 1 1 calc R . .
H19C H -0.0088 0.7861 0.6063 0.060 Uiso 1 1 calc R . .
C20 C 0.2018(4) 0.4546(3) 0.5527(4) 0.0390(10) Uani 1 1 d . A .
H20A H 0.1740 0.4547 0.6129 0.058 Uiso 1 1 calc R . .
H20B H 0.2877 0.4475 0.5798 0.058 Uiso 1 1 calc R . .
H20C H 0.1550 0.3949 0.4851 0.058 Uiso 1 1 calc R . .
C21 C 0.3197(3) 0.7686(3) 0.0751(3) 0.0219(7) Uani 1 1 d . . .
C22 C 0.3072(3) 0.8696(3) 0.0641(3) 0.0264(8) Uani 1 1 d . A .
H22A H 0.2830 0.9194 0.1141 0.032 Uiso 1 1 calc R . .
C23 C 0.3305(3) 0.8979(3) -0.0211(3) 0.0313(9) Uani 1 1 d . . .
C24 C 0.3665(3) 0.8232(4) -0.0919(3) 0.0340(9) Uani 1 1 d . A .
H24A H 0.3802 0.8414 -0.1513 0.041 Uiso 1 1 calc R . .
C25 C 0.3831(3) 0.7232(3) -0.0792(3) 0.0307(9) Uani 1 1 d . . .
C26 C 0.3591(3) 0.6960(3) 0.0062(3) 0.0259(8) Uani 1 1 d . A .
H26A H 0.3698 0.6279 0.0168 0.031 Uiso 1 1 calc R . .
C27 C 0.3179(4) 1.0081(4) -0.0334(4) 0.0451(11) Uani 1 1 d . A .
H27A H 0.2922 1.0490 0.0242 0.068 Uiso 1 1 calc R . .
H27B H 0.2574 1.0032 -0.1097 0.068 Uiso 1 1 calc R . .
H27C H 0.3958 1.0436 -0.0226 0.068 Uiso 1 1 calc R . .
C28 C 0.4300(4) 0.6462(4) -0.1522(4) 0.0429(11) Uani 1 1 d . A .
H28A H 0.4418 0.6778 -0.2073 0.064 Uiso 1 1 calc R . .
H28B H 0.3714 0.5807 -0.1931 0.064 Uiso 1 1 calc R . .
H28C H 0.5072 0.6300 -0.1037 0.064 Uiso 1 1 calc R . .
C29 C 0.6590(3) 0.8655(3) 0.3173(3) 0.0277(8) Uani 1 1 d . . .
C30 C 0.6321(6) 0.9796(5) 0.2993(6) 0.0369(15) Uani 0.65 1 d P A 1
H30A H 0.6359 1.0281 0.3704 0.055 Uiso 0.65 1 calc PR A 1
H30B H 0.5513 0.9718 0.2387 0.055 Uiso 0.65 1 calc PR A 1
H30C H 0.6926 1.0085 0.2777 0.055 Uiso 0.65 1 calc PR A 1
C30B C 0.7331(11) 0.9703(9) 0.3488(10) 0.034(3) Uiso 0.35 1 d P A 2
H30D H 0.6894 1.0105 0.2971 0.051 Uiso 0.35 1 calc PR A 2
H30E H 0.8100 0.9597 0.3426 0.051 Uiso 0.35 1 calc PR A 2
H30F H 0.7489 1.0098 0.4274 0.051 Uiso 0.35 1 calc PR A 2
C31 C 0.7739(6) 0.8812(5) 0.4142(5) 0.0362(14) Uiso 0.65 1 d P A 1
H31A H 0.7923 0.8125 0.4265 0.054 Uiso 0.65 1 calc PR A 1
H31B H 0.7693 0.9278 0.4823 0.054 Uiso 0.65 1 calc PR A 1
H31C H 0.8378 0.9138 0.3991 0.054 Uiso 0.65 1 calc PR A 1
C31B C 0.7470(11) 0.8083(10) 0.4143(11) 0.039(3) Uiso 0.35 1 d P A 2
H31D H 0.7055 0.7376 0.4008 0.059 Uiso 0.35 1 calc PR A 2
H31E H 0.7623 0.8523 0.4913 0.059 Uiso 0.35 1 calc PR A 2
H31F H 0.8239 0.8019 0.4070 0.059 Uiso 0.35 1 calc PR A 2
C32 C 0.6519(4) 0.7959(4) 0.2049(4) 0.0451(11) Uiso 1 1 d . A .
H32A H 0.6495 0.7218 0.2058 0.068 Uiso 1 1 calc R . .
H32B H 0.7230 0.8179 0.1930 0.068 Uiso 1 1 calc R . .
H32C H 0.5785 0.8029 0.1429 0.068 Uiso 1 1 calc R . .
C33 C 0.5718(3) 0.7617(3) 0.6135(3) 0.0299(8) Uiso 1 1 d . . .
C34 C 0.6051(5) 0.8304(4) 0.7345(5) 0.0250(12) Uiso 0.65 1 d P A 1
H34A H 0.5330 0.8315 0.7510 0.038 Uiso 0.65 1 calc PR A 1
H34B H 0.6373 0.9029 0.7427 0.038 Uiso 0.65 1 calc PR A 1
H34C H 0.6665 0.8013 0.7879 0.038 Uiso 0.65 1 calc PR A 1
C35 C 0.6971(5) 0.7662(5) 0.5963(5) 0.0272(12) Uiso 0.65 1 d P A 1
H35A H 0.6823 0.7231 0.5191 0.041 Uiso 0.65 1 calc PR A 1
H35B H 0.7570 0.7384 0.6522 0.041 Uiso 0.65 1 calc PR A 1
H35C H 0.7276 0.8399 0.6070 0.041 Uiso 0.65 1 calc PR A 1
C34B C 0.4860(11) 0.8195(9) 0.6813(10) 0.036(3) Uiso 0.35 1 d P A 2
H34D H 0.4016 0.7851 0.6383 0.053 Uiso 0.35 1 calc PR A 2
H34E H 0.4912 0.8951 0.6863 0.053 Uiso 0.35 1 calc PR A 2
H34F H 0.5159 0.8115 0.7582 0.053 Uiso 0.35 1 calc PR A 2
C35B C 0.6836(10) 0.8038(9) 0.6651(10) 0.030(2) Uiso 0.35 1 d P A 2
H35D H 0.6914 0.8781 0.6650 0.045 Uiso 0.35 1 calc PR A 2
H35E H 0.7297 0.7650 0.6257 0.045 Uiso 0.35 1 calc PR A 2
H35F H 0.7152 0.8006 0.7439 0.045 Uiso 0.35 1 calc PR A 2
C36 C 0.5309(4) 0.6474(3) 0.5991(4) 0.0370(9) Uiso 1 1 d . A .
H36A H 0.4541 0.6412 0.6070 0.056 Uiso 1 1 calc R . .
H36B H 0.5920 0.6230 0.6576 0.056 Uiso 1 1 calc R . .
H36C H 0.5200 0.6036 0.5233 0.056 Uiso 1 1 calc R . .
C37 C -0.0552(5) 1.0438(4) -0.1647(4) 0.0532(13) Uani 1 1 d . . .
H37A H -0.1428 1.0357 -0.2123 0.064 Uiso 1 1 calc R . .
H37B H -0.0380 1.0959 -0.0902 0.064 Uiso 1 1 calc R . .
Cl3 Cl -0.01998(12) 0.92072(10) -0.14265(11) 0.0533(3) Uani 1 1 d . . .
Cl4 Cl 0.02494(13) 1.09359(12) -0.23037(15) 0.0679(4) Uani 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'
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 N4B 102.8(3) . . ?
N3 Ti1 N3B 18.2(2) . . ?
N4B Ti1 N3B 102.4(4) . . ?
N3 Ti1 N4 101.21(18) . . ?
N4B Ti1 N4 17.5(3) . . ?
N3B Ti1 N4 95.5(3) . . ?
N3 Ti1 N2 96.43(16) . . ?
N4B Ti1 N2 160.4(3) . . ?
N3B Ti1 N2 97.1(3) . . ?
N4 Ti1 N2 157.67(14) . . ?
N3 Ti1 Cl2 94.43(17) . . ?
N4B Ti1 Cl2 89.4(3) . . ?
N3B Ti1 Cl2 112.6(3) . . ?
N4 Ti1 Cl2 106.84(13) . . ?
N2 Ti1 Cl2 85.15(8) . . ?
N3 Ti1 N1 168.16(16) . . ?
N4B Ti1 N1 89.0(3) . . ?
N3B Ti1 N1 159.2(3) . . ?
N4 Ti1 N1 90.36(13) . . ?
N2 Ti1 N1 71.73(10) . . ?
Cl2 Ti1 N1 84.48(7) . . ?
N3 Ti1 Cl1 98.64(17) . . ?
N4B Ti1 Cl1 98.7(3) . . ?
N3B Ti1 Cl1 80.8(3) . . ?
N4 Ti1 Cl1 81.79(13) . . ?
N2 Ti1 Cl1 82.12(7) . . ?
Cl2 Ti1 Cl1 162.66(4) . . ?
N1 Ti1 Cl1 80.39(7) . . ?
C1 N1 C13 118.0(3) . . ?
C1 N1 Ti1 113.3(2) . . ?
C13 N1 Ti1 128.4(2) . . ?
C11 N2 C21 118.4(3) . . ?
C11 N2 Ti1 116.8(2) . . ?
C21 N2 Ti1 124.8(2) . . ?
C29 N3 Ti1 179.1(4) . . ?
C33 N4 Ti1 132.2(3) . . ?
C29 N3B Ti1 136.0(6) . . ?
C33 N4B Ti1 168.0(6) . . ?
N1 C1 C2 134.1(3) . . ?
N1 C1 C11 118.6(3) . . ?
C2 C1 C11 107.2(3) . . ?
C3 C2 C12 119.3(3) . . ?
C3 C2 C1 135.1(3) . . ?
C12 C2 C1 105.6(3) . . ?
C2 C3 C4 118.3(3) . . ?
C5 C4 C3 122.5(3) . . ?
C4 C5 C6 120.4(3) . . ?
C12 C6 C5 116.6(3) . . ?
C12 C6 C7 116.2(3) . . ?
C5 C6 C7 127.1(3) . . ?
C8 C7 C6 120.5(3) . . ?
C7 C8 C9 122.8(3) . . ?
C10 C9 C8 118.2(3) . . ?
C9 C10 C12 119.3(3) . . ?
C9 C10 C11 135.1(3) . . ?
C12 C10 C11 105.6(3) . . ?
N2 C11 C10 133.2(3) . . ?
N2 C11 C1 119.4(3) . . ?
C10 C11 C1 107.3(3) . . ?
C6 C12 C2 122.8(3) . . ?
C6 C12 C10 123.0(3) . . ?
C2 C12 C10 114.3(3) . . ?
C18 C13 C14 121.3(3) . . ?
C18 C13 N1 119.5(3) . . ?
C14 C13 N1 119.1(3) . . ?
C13 C14 C15 119.3(3) . . ?
C16 C15 C14 118.7(3) . . ?
C16 C15 C19 120.5(4) . . ?
C14 C15 C19 120.7(4) . . ?
C17 C16 C15 122.1(3) . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 C20 120.7(3) . . ?
C18 C17 C20 120.7(4) . . ?
C13 C18 C17 120.0(3) . . ?
C26 C21 C22 121.4(3) . . ?
C26 C21 N2 119.9(3) . . ?
C22 C21 N2 118.7(3) . . ?
C21 C22 C23 119.5(4) . . ?
C24 C23 C22 118.5(4) . . ?
C24 C23 C27 121.6(4) . . ?
C22 C23 C27 119.9(4) . . ?
C25 C24 C23 122.5(4) . . ?
C24 C25 C26 118.4(4) . . ?
C24 C25 C28 121.4(4) . . ?
C26 C25 C28 120.2(4) . . ?
C21 C26 C25 119.7(4) . . ?
N3 C29 C31 115.6(4) . . ?
N3 C29 N3B 25.1(3) . . ?
C31 C29 N3B 115.3(5) . . ?
N3 C29 C30B 138.4(6) . . ?
C31 C29 C30B 66.8(5) . . ?
N3B C29 C30B 113.7(7) . . ?
N3 C29 C32 105.0(3) . . ?
C31 C29 C32 115.9(4) . . ?
N3B C29 C32 121.8(5) . . ?
C30B C29 C32 110.4(6) . . ?
N3 C29 C30 104.9(4) . . ?
C31 C29 C30 108.1(4) . . ?
N3B C29 C30 81.8(5) . . ?
C30B C29 C30 44.4(5) . . ?
C32 C29 C30 106.3(4) . . ?
N3 C29 C31B 88.7(5) . . ?
C31 C29 C31B 36.2(5) . . ?
N3B C29 C31B 101.2(6) . . ?
C30B C29 C31B 103.0(7) . . ?
C32 C29 C31B 104.0(5) . . ?
C30 C29 C31B 141.9(6) . . ?
C35B C33 N4B 123.0(7) . . ?
C35B C33 N4 116.2(6) . . ?
N4B C33 N4 26.3(3) . . ?
C35B C33 C36 122.0(6) . . ?
N4B C33 C36 97.1(5) . . ?
N4 C33 C36 117.0(4) . . ?
C35B C33 C34 66.9(6) . . ?
N4B C33 C34 137.8(5) . . ?
N4 C33 C34 111.6(4) . . ?
C36 C33 C34 111.4(4) . . ?
C35B C33 C35 38.0(5) . . ?
N4B C33 C35 95.1(4) . . ?
N4 C33 C35 103.6(3) . . ?
C36 C33 C35 107.1(3) . . ?
C34 C33 C35 104.9(4) . . ?
C35B C33 C34B 112.7(7) . . ?
N4B C33 C34B 98.9(6) . . ?
N4 C33 C34B 79.1(5) . . ?
C36 C33 C34B 98.4(5) . . ?
C34 C33 C34B 48.1(5) . . ?
C35 C33 C34B 149.1(5) . . ?
Cl4 C37 Cl3 113.6(3) . . ?
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 1.787(4) . ?
Ti1 N4B 1.876(8) . ?
Ti1 N3B 2.001(9) . ?
Ti1 N4 2.156(4) . ?
Ti1 N2 2.288(3) . ?
Ti1 Cl2 2.3734(11) . ?
Ti1 N1 2.398(3) . ?
Ti1 Cl1 2.4545(11) . ?
N1 C1 1.282(4) . ?
N1 C13 1.438(4) . ?
N2 C11 1.277(4) . ?
N2 C21 1.432(4) . ?
N3 C29 1.441(6) . ?
N4 C33 1.476(6) . ?
N3B C29 1.473(9) . ?
N4B C33 1.473(9) . ?
C1 C2 1.478(5) . ?
C1 C11 1.505(5) . ?
C2 C3 1.371(5) . ?
C2 C12 1.417(5) . ?
C3 C4 1.418(5) . ?
C4 C5 1.370(6) . ?
C5 C6 1.413(5) . ?
C6 C12 1.405(5) . ?
C6 C7 1.419(5) . ?
C7 C8 1.367(5) . ?
C8 C9 1.417(5) . ?
C9 C10 1.374(5) . ?
C10 C12 1.418(5) . ?
C10 C11 1.477(5) . ?
C13 C18 1.384(5) . ?
C13 C14 1.393(5) . ?
C14 C15 1.394(5) . ?
C15 C16 1.394(6) . ?
C15 C19 1.507(5) . ?
C16 C17 1.389(6) . ?
C17 C18 1.390(5) . ?
C17 C20 1.513(5) . ?
C21 C26 1.383(5) . ?
C21 C22 1.385(5) . ?
C22 C23 1.398(5) . ?
C23 C24 1.388(6) . ?
C23 C27 1.510(6) . ?
C24 C25 1.385(6) . ?
C25 C26 1.399(5) . ?
C25 C28 1.505(6) . ?
C29 C31 1.450(7) . ?
C29 C30B 1.486(12) . ?
C29 C32 1.509(6) . ?
C29 C30 1.610(7) . ?
C29 C31B 1.695(13) . ?
C33 C35B 1.284(12) . ?
C33 C36 1.509(6) . ?
C33 C34 1.516(7) . ?
C33 C35 1.623(7) . ?
C33 C34B 1.707(12) . ?
C37 Cl4 1.741(5) . ?
C37 Cl3 1.762(5) . ?
