#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:55:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179769 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006526.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_7006526
loop_
_publ_author_name
'Tamm, Matthias'
'Randoll, Sören'
'Herdtweck, Eberhardt'
'Kleigrewe, Nina'
'Kehr, Gerald'
'Erker, Gerhard'
'Rieger, Bernhard'
_publ_section_title
;
 Imidazolin-2-iminato titanium complexes: synthesis, structure and use
 in ethylene polymerization catalysis.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              459
_journal_page_last               467
_journal_paper_doi               10.1039/b511752f
_journal_year                    2006
_chemical_formula_moiety         'C32 H41 Cl2 N3 Ti, C7 H8'
_chemical_formula_sum            'C39 H49 Cl2 N3 Ti'
_chemical_formula_weight         678.58
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.8894(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8096(1)
_cell_length_b                   18.5630(2)
_cell_length_c                   15.5127(2)
_cell_measurement_reflns_used    6973
_cell_measurement_temperature    173(1)
_cell_measurement_theta_max      25.33
_cell_measurement_theta_min      1.71
_cell_volume                     3688.24(7)
_computing_cell_refinement       'DENZO (Nonius, 2001b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2001a)'
_computing_data_reduction        'DENZO (Nonius, 2001b)'
_computing_molecular_graphics    'PLATON (Spek, 2001)'
_computing_publication_material  'PLATON (Spek, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173(1)
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Nonius κ-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_av_sigmaI/netI    0.0235
_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       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79233
_diffrn_reflns_theta_full        25.33
_diffrn_reflns_theta_max         25.33
_diffrn_reflns_theta_min         1.71
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.407
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.699
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'(applied during the scaling procedure; Nonius, 2001b)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          1.07
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.297
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         6736
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(Fo²)+(0.0309P)²+2.4823P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                5898
_reflns_number_total             6736
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b511752f.txt
_cod_data_source_block           SRAN4-1-173
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7006526
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Ti Ti Uani 0.26755(3) 0.19865(2) 0.18365(2) 1.000 0.0259(1) . .
Cl1 Cl Uani 0.17070(6) 0.17240(3) 0.30394(4) 1.000 0.0539(2) . .
Cl2 Cl Uani 0.43106(5) 0.16454(3) 0.23100(5) 1.000 0.0582(2) . .
N1 N Uani 0.27299(12) 0.29436(8) 0.18191(10) 1.000 0.0233(5) . .
N2 N Uani 0.20299(12) 0.41241(8) 0.14951(10) 1.000 0.0221(5) . .
N3 N Uani 0.36438(11) 0.40544(8) 0.19543(9) 1.000 0.0198(5) . .
C1 C Uani 0.27895(14) 0.36452(10) 0.17476(11) 1.000 0.0195(5) . .
C2 C Uani 0.24168(16) 0.48239(10) 0.15643(13) 1.000 0.0261(6) . .
C3 C Uani 0.34032(15) 0.47796(10) 0.18463(12) 1.000 0.0245(6) . .
C4 C Uani 0.10046(14) 0.39149(10) 0.11745(12) 1.000 0.0244(6) . .
C5 C Uani 0.02644(15) 0.36958(11) 0.17770(13) 1.000 0.0282(6) . .
C6 C Uani -0.06974(17) 0.34699(12) 0.14445(15) 1.000 0.0366(7) . .
C7 C Uani -0.09006(17) 0.34696(13) 0.05700(16) 1.000 0.0407(8) . .
C8 C Uani -0.01681(17) 0.37094(13) -0.00038(15) 1.000 0.0370(8) . .
C9 C Uani 0.08134(16) 0.39430(11) 0.02823(13) 1.000 0.0294(6) . .
C10 C Uani 0.04820(17) 0.37459(12) 0.27440(14) 1.000 0.0337(7) . .
C11 C Uani -0.0196(2) 0.32508(18) 0.32833(19) 1.000 0.0534(10) . .
C12 C Uani 0.0362(3) 0.45225(16) 0.30438(18) 1.000 0.0510(10) . .
C13 C Uani 0.16336(18) 0.42037(13) -0.03463(14) 1.000 0.0358(7) . .
C14 C Uani 0.1178(2) 0.45302(17) -0.11738(18) 1.000 0.0516(9) . .
C15 C Uani 0.2414(2) 0.36162(17) -0.05438(19) 1.000 0.0544(10) . .
C16 C Uani 0.46253(14) 0.37539(10) 0.22523(12) 1.000 0.0213(5) . .
C17 C Uani 0.53974(15) 0.36205(11) 0.16447(13) 1.000 0.0273(6) . .
C18 C Uani 0.63322(17) 0.33290(12) 0.19529(16) 1.000 0.0372(7) . .
C19 C Uani 0.64783(18) 0.31738(13) 0.28150(16) 1.000 0.0421(8) . .
C20 C Uani 0.57004(18) 0.33093(13) 0.33919(15) 1.000 0.0382(8) . .
C21 C Uani 0.47499(15) 0.36058(11) 0.31281(12) 1.000 0.0266(6) . .
C22 C Uani 0.52463(18) 0.37742(13) 0.06906(14) 1.000 0.0374(8) . .
C23 C Uani 0.6018(3) 0.43433(19) 0.0384(2) 1.000 0.0584(11) . .
C24 C Uani 0.5331(3) 0.30826(19) 0.0163(2) 1.000 0.0609(11) . .
C25 C Uani 0.39160(17) 0.37691(12) 0.37856(13) 1.000 0.0333(7) . .
C26 C Uani 0.4311(2) 0.43311(15) 0.44297(17) 1.000 0.0440(9) . .
C27 C Uani 0.3579(3) 0.30883(17) 0.4254(2) 1.000 0.0566(10) . .
C28 C Uani 0.2667(2) 0.18398(14) 0.03378(15) 1.000 0.0440(8) . .
C29 C Uani 0.1638(2) 0.19453(14) 0.05874(15) 1.000 0.0428(8) . .
C30 C Uani 0.1360(2) 0.13369(16) 0.10723(17) 1.000 0.0516(9) . .
C31 C Uani 0.2216(2) 0.08735(14) 0.11136(17) 1.000 0.0511(9) . .
C32 C Uani 0.3014(2) 0.11830(14) 0.06606(17) 1.000 0.0494(9) . .
C33 C Uani 0.6253(3) 0.0750(3) 0.0577(3) 1.000 0.0818(14) . .
C34 C Uani 0.71517(19) 0.07978(15) 0.12176(16) 1.000 0.0474(9) . .
C35 C Uani 0.7689(2) 0.01898(15) 0.1470(2) 1.000 0.0555(10) . .
C36 C Uani 0.8520(2) 0.02357(18) 0.2044(2) 1.000 0.0616(11) . .
C37 C Uani 0.8834(2) 0.08883(19) 0.2360(2) 1.000 0.0609(11) . .
C38 C Uani 0.8303(3) 0.14897(18) 0.2115(2) 1.000 0.0749(14) . .
C39 C Uani 0.7469(3) 0.14397(17) 0.1553(2) 1.000 0.0664(11) . .
H10 H Uiso 0.1174(17) 0.3601(11) 0.2840(12) 1.000 0.025(5) . .
H18 H Uiso -0.0318(17) 0.3718(12) -0.0576(15) 1.000 0.034(6) . .
H21 H Uiso 0.1974(15) 0.5217(11) 0.1420(12) 1.000 0.022(5) . .
H22 H Uiso 0.4570(17) 0.3962(11) 0.0600(13) 1.000 0.030(6) . .
H31 H Uiso 0.3903(15) 0.5143(11) 0.1974(12) 1.000 0.023(5) . .
H61 H Uiso -0.1230(18) 0.3323(12) 0.1847(15) 1.000 0.038(6) . .
H71 H Uiso -0.154(2) 0.3303(13) 0.0345(15) 1.000 0.045(7) . .
H111 H Uiso 0.005(2) 0.3266(14) 0.3905(19) 1.000 0.061(8) . .
H112 H Uiso -0.016(2) 0.2765(17) 0.3087(18) 1.000 0.065(9) . .
H113 H Uiso -0.091(3) 0.3395(16) 0.3278(19) 1.000 0.071(9) . .
H121 H Uiso 0.050(2) 0.4550(14) 0.3675(19) 1.000 0.059(8) . .
H122 H Uiso -0.035(2) 0.4636(15) 0.2961(18) 1.000 0.063(9) . .
H123 H Uiso 0.081(2) 0.4865(16) 0.2744(19) 1.000 0.068(9) . .
H131 H Uiso 0.1983(18) 0.4600(13) -0.0088(15) 1.000 0.041(6) . .
H141 H Uiso 0.065(2) 0.4911(16) -0.1022(18) 1.000 0.070(9) . .
H142 H Uiso 0.089(2) 0.4079(18) -0.155(2) 1.000 0.086(10) . .
H143 H Uiso 0.174(2) 0.4745(14) -0.1503(17) 1.000 0.056(8) . .
H151 H Uiso 0.297(3) 0.3794(17) -0.099(2) 1.000 0.088(10) . .
H152 H Uiso 0.1876(17) 0.3300(11) -0.0957(14) 1.000 0.029(5) . .
H153 H Uiso 0.277(2) 0.3427(17) 0.004(2) 1.000 0.083(10) . .
H181 H Uiso 0.6858(18) 0.3244(12) 0.1574(15) 1.000 0.036(6) . .
H191 H Uiso 0.708(2) 0.2981(13) 0.2985(16) 1.000 0.048(7) . .
H201 H Uiso 0.5814(18) 0.3199(12) 0.3998(16) 1.000 0.042(6) . .
H231 H Uiso 0.590(2) 0.4429(16) -0.021(2) 1.000 0.070(9) . .
H232 H Uiso 0.669(3) 0.4157(17) 0.042(2) 1.000 0.077(10) . .
H233 H Uiso 0.593(2) 0.4779(18) 0.071(2) 1.000 0.073(10) . .
H241 H Uiso 0.516(2) 0.3167(16) -0.039(2) 1.000 0.074(10) . .
H242 H Uiso 0.485(2) 0.2697(17) 0.037(2) 1.000 0.074(9) . .
H243 H Uiso 0.606(2) 0.2906(15) 0.0206(17) 1.000 0.061(8) . .
H251 H Uiso 0.3313(18) 0.3970(12) 0.3483(14) 1.000 0.037(6) . .
H261 H Uiso 0.3756(19) 0.4449(12) 0.4813(15) 1.000 0.041(6) . .
H262 H Uiso 0.4543(19) 0.4757(15) 0.4148(16) 1.000 0.050(7) . .
H263 H Uiso 0.489(2) 0.4133(15) 0.4746(18) 1.000 0.062(8) . .
H271 H Uiso 0.304(2) 0.3188(15) 0.4649(19) 1.000 0.063(8) . .
H272 H Uiso 0.422(3) 0.2906(18) 0.464(2) 1.000 0.089(11) . .
H273 H Uiso 0.337(2) 0.2737(18) 0.392(2) 1.000 0.076(10) . .
H281 H Uiso 0.304(2) 0.2145(15) 0.0031(17) 1.000 0.056(8) . .
H291 H Uiso 0.121(2) 0.2333(14) 0.0473(16) 1.000 0.053(8) . .
H301 H Uiso 0.076(2) 0.1320(15) 0.1311(18) 1.000 0.063(9) . .
H311 H Uiso 0.223(2) 0.0449(17) 0.143(2) 1.000 0.077(10) . .
H321 H Uiso 0.368(2) 0.0984(16) 0.0588(18) 1.000 0.068(9) . .
H331 H Uiso 0.613(4) 0.030(3) 0.039(4) 1.000 0.18(3) . .
H332 H Uiso 0.639(4) 0.108(3) 0.010(3) 1.000 0.16(2) . .
H333 H Uiso 0.574(4) 0.105(3) 0.080(3) 1.000 0.15(2) . .
H351 H Uiso 0.748(2) -0.0277(17) 0.1240(19) 1.000 0.071(9) . .
H361 H Uiso 0.886(2) -0.0163(17) 0.2212(19) 1.000 0.075(10) . .
H371 H Uiso 0.939(2) 0.0922(16) 0.276(2) 1.000 0.074(10) . .
H381 H Uiso 0.851(3) 0.192(2) 0.231(2) 1.000 0.108(13) . .
H391 H Uiso 0.712(3) 0.1821(19) 0.140(2) 1.000 0.086(11) . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ti Ti 0.2776 0.4457 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Ti Cl2 100.49(3) . . . yes
Cl1 Ti N1 104.17(5) . . . yes
Cl1 Ti C28 141.62(7) . . . yes
Cl1 Ti C29 110.97(7) . . . yes
Cl1 Ti C30 84.85(7) . . . yes
Cl1 Ti C31 93.70(6) . . . yes
Cl1 Ti C32 126.06(7) . . . yes
Cl2 Ti N1 104.15(5) . . . yes
Cl2 Ti C28 106.00(7) . . . yes
Cl2 Ti C29 139.54(7) . . . yes
Cl2 Ti C30 131.00(7) . . . yes
Cl2 Ti C31 97.29(6) . . . yes
Cl2 Ti C32 84.10(7) . . . yes
N1 Ti C28 95.78(8) . . . yes
N1 Ti C29 92.41(8) . . . yes
N1 Ti C30 121.84(9) . . . yes
N1 Ti C31 148.82(8) . . . yes
N1 Ti C32 126.98(8) . . . yes
C28 Ti C29 34.68(9) . . . yes
C28 Ti C30 56.81(9) . . . yes
C28 Ti C31 56.14(9) . . . yes
C28 Ti C32 34.02(9) . . . yes
C29 Ti C30 34.73(9) . . . yes
C29 Ti C31 57.03(9) . . . yes
C29 Ti C32 57.05(9) . . . yes
C30 Ti C31 33.81(9) . . . yes
C30 Ti C32 55.96(9) . . . yes
C31 Ti C32 33.15(9) . . . yes
Ti N1 C1 175.84(14) . . . yes
C1 N2 C2 109.42(15) . . . yes
C1 N2 C4 124.02(15) . . . yes
C2 N2 C4 126.51(16) . . . yes
C1 N3 C3 109.56(15) . . . yes
C1 N3 C16 123.39(15) . . . yes
C3 N3 C16 127.04(15) . . . yes
N1 C1 N2 128.85(17) . . . yes
N1 C1 N3 125.50(16) . . . yes
N2 C1 N3 105.60(15) . . . yes
N2 C2 C3 107.57(16) . . . yes
N3 C3 C2 107.84(16) . . . yes
N2 C4 C5 117.86(16) . . . yes
N2 C4 C9 118.15(16) . . . yes
C5 C4 C9 123.99(17) . . . no
C4 C5 C6 116.36(19) . . . no
C4 C5 C10 121.54(17) . . . no
C6 C5 C10 122.00(18) . . . no
C5 C6 C7 121.2(2) . . . no
C6 C7 C8 121.1(2) . . . no
C7 C8 C9 120.9(2) . . . no
C4 C9 C8 116.41(19) . . . no
C4 C9 C13 122.13(18) . . . no
C8 C9 C13 121.46(19) . . . no
C5 C10 C11 113.98(19) . . . no
C5 C10 C12 109.90(19) . . . no
C11 C10 C12 110.0(2) . . . no
C9 C13 C14 113.94(19) . . . no
C9 C13 C15 111.4(2) . . . no
C14 C13 C15 111.1(2) . . . no
N3 C16 C17 118.27(16) . . . yes
N3 C16 C21 118.31(16) . . . yes
C17 C16 C21 123.42(17) . . . no
C16 C17 C18 116.80(19) . . . no
C16 C17 C22 122.91(18) . . . no
C18 C17 C22 120.29(19) . . . no
C17 C18 C19 121.2(2) . . . no
C18 C19 C20 120.4(2) . . . no
C19 C20 C21 121.4(2) . . . no
C16 C21 C20 116.83(18) . . . no
C16 C21 C25 122.99(17) . . . no
C20 C21 C25 120.17(18) . . . no
C17 C22 C23 111.1(2) . . . no
C17 C22 C24 110.8(2) . . . no
C23 C22 C24 111.3(2) . . . no
C21 C25 C26 110.29(18) . . . no
C21 C25 C27 111.2(2) . . . no
C26 C25 C27 110.4(2) . . . no
Ti C28 C29 72.39(14) . . . yes
Ti C28 C32 75.37(15) . . . yes
C29 C28 C32 108.8(2) . . . no
Ti C29 C28 72.92(14) . . . yes
Ti C29 C30 74.20(15) . . . yes
C28 C29 C30 106.5(2) . . . no
Ti C30 C29 71.06(15) . . . yes
Ti C30 C31 74.86(15) . . . yes
C29 C30 C31 108.3(2) . . . no
Ti C31 C30 71.33(16) . . . yes
Ti C31 C32 72.70(15) . . . yes
C30 C31 C32 108.0(2) . . . no
Ti C32 C28 70.61(14) . . . yes
Ti C32 C31 74.15(16) . . . yes
C28 C32 C31 108.3(2) . . . no
N2 C2 H21 119.2(12) . . . no
C3 C2 H21 133.2(12) . . . no
N3 C3 H31 121.0(12) . . . no
C2 C3 H31 131.1(12) . . . no
C5 C6 H61 118.2(14) . . . no
C7 C6 H61 120.6(14) . . . no
C6 C7 H71 121.2(15) . . . no
C8 C7 H71 117.8(15) . . . no
C7 C8 H18 120.2(14) . . . no
C9 C8 H18 118.8(14) . . . no
C5 C10 H10 107.3(12) . . . no
C11 C10 H10 106.6(12) . . . no
C12 C10 H10 108.9(13) . . . no
C10 C11 H111 109.6(15) . . . no
C10 C11 H112 111.4(17) . . . no
C10 C11 H113 112.4(18) . . . no
H111 C11 H112 108(2) . . . no
H111 C11 H113 107(2) . . . no
H112 C11 H113 108(2) . . . no
C10 C12 H121 109.4(15) . . . no
C10 C12 H122 105.8(17) . . . no
C10 C12 H123 114.0(17) . . . no
H121 C12 H122 106(2) . . . no
H121 C12 H123 110(2) . . . no
H122 C12 H123 111(2) . . . no
C9 C13 H131 107.6(14) . . . no
C14 C13 H131 102.7(14) . . . no
C15 C13 H131 109.6(14) . . . no
C13 C14 H141 109.3(16) . . . no
C13 C14 H142 105.6(17) . . . no
C13 C14 H143 109.1(15) . . . no
H141 C14 H142 116(2) . . . no
H141 C14 H143 110(2) . . . no
H142 C14 H143 106(2) . . . no
C13 C15 H151 111.2(18) . . . no
C13 C15 H152 95.3(11) . . . no
C13 C15 H153 109.9(16) . . . no
H151 C15 H152 102(2) . . . no
H151 C15 H153 112(2) . . . no
H152 C15 H153 125(2) . . . no
C17 C18 H181 119.0(15) . . . no
C19 C18 H181 119.8(15) . . . no
C18 C19 H191 118.5(16) . . . no
C20 C19 H191 121.1(16) . . . no
C19 C20 H201 119.6(14) . . . no
C21 C20 H201 119.0(14) . . . no
C17 C22 H22 108.6(12) . . . no
C23 C22 H22 107.2(13) . . . no
C24 C22 H22 107.7(13) . . . no
C22 C23 H231 109.0(17) . . . no
C22 C23 H232 109(2) . . . no
C22 C23 H233 109.6(17) . . . no
H231 C23 H232 105(3) . . . no
H231 C23 H233 111(3) . . . no
H232 C23 H233 113(3) . . . no
C22 C24 H241 110.4(19) . . . no
C22 C24 H242 112.3(18) . . . no
C22 C24 H243 108.5(16) . . . no
H241 C24 H242 107(2) . . . no
H241 C24 H243 110(2) . . . no
H242 C24 H243 109(2) . . . no
C21 C25 H251 108.3(13) . . . no
C26 C25 H251 107.9(13) . . . no
C27 C25 H251 108.6(13) . . . no
C25 C26 H261 108.7(14) . . . no
C25 C26 H262 111.7(15) . . . no
C25 C26 H263 108.6(17) . . . no
H261 C26 H262 110(2) . . . no
H261 C26 H263 110(2) . . . no
H262 C26 H263 108(2) . . . no
C25 C27 H271 111.1(17) . . . no
C25 C27 H272 108.1(19) . . . no
C25 C27 H273 115(2) . . . no
H271 C27 H272 105(2) . . . no
H271 C27 H273 108(2) . . . no
H272 C27 H273 109(3) . . . no
Ti C28 H281 117.7(18) . . . no
C29 C28 H281 125.5(17) . . . no
C32 C28 H281 125.7(17) . . . no
Ti C29 H291 117.7(16) . . . no
C28 C29 H291 128.3(16) . . . no
C30 C29 H291 125.2(16) . . . no
Ti C30 H301 115.9(19) . . . no
C29 C30 H301 119.7(19) . . . no
C31 C30 H301 131.8(19) . . . no
Ti C31 H311 118.5(19) . . . no
C30 C31 H311 123.8(16) . . . no
C32 C31 H311 128.1(16) . . . no
Ti C32 H321 120.7(17) . . . no
C28 C32 H321 126.1(18) . . . no
C31 C32 H321 125.6(18) . . . no
C33 C34 C35 120.8(3) . . . no
C33 C34 C39 121.5(3) . . . no
C35 C34 C39 117.7(3) . . . no
C34 C35 C36 120.7(3) . . . no
C35 C36 C37 120.4(3) . . . no
C36 C37 C38 119.0(3) . . . no
C37 C38 C39 120.3(3) . . . no
C34 C39 C38 121.9(3) . . . no
C34 C33 H331 113(4) . . . no
C34 C33 H332 108(3) . . . no
C34 C33 H333 105(3) . . . no
H331 C33 H332 112(5) . . . no
H331 C33 H333 124(5) . . . no
H332 C33 H333 92(4) . . . no
C34 C35 H351 119.5(17) . . . no
C36 C35 H351 119.8(17) . . . no
C35 C36 H361 120.2(19) . . . no
C37 C36 H361 119.3(19) . . . no
C36 C37 H371 120.8(18) . . . no
C38 C37 H371 120.1(18) . . . no
C37 C38 H381 120(2) . . . no
C39 C38 H381 120(2) . . . no
C34 C39 H391 117(2) . . . no
C38 C39 H391 121(2) . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti Cl1 2.3088(7) . . yes
Ti Cl2 2.2977(8) . . yes
Ti N1 1.7783(15) . . yes
Ti C28 2.341(2) . . yes
Ti C29 2.334(2) . . yes
Ti C30 2.374(3) . . yes
Ti C31 2.419(3) . . yes
Ti C32 2.401(3) . . yes
N1 C1 1.309(2) . . yes
N2 C1 1.371(2) . . yes
N2 C2 1.394(2) . . yes
N2 C4 1.450(2) . . yes
N3 C1 1.366(2) . . yes
N3 C3 1.391(2) . . yes
N3 C16 1.445(2) . . yes
C2 C3 1.333(3) . . no
C4 C5 1.402(3) . . no
C4 C9 1.403(3) . . no
C5 C6 1.393(3) . . no
C5 C10 1.524(3) . . no
C6 C7 1.377(3) . . no
C7 C8 1.377(3) . . no
C8 C9 1.396(3) . . no
C9 C13 1.523(3) . . no
C10 C11 1.524(4) . . no
C10 C12 1.523(4) . . no
C13 C14 1.527(4) . . no
C13 C15 1.514(4) . . no
C16 C17 1.399(3) . . no
C16 C21 1.393(3) . . no
C17 C18 1.392(3) . . no
C17 C22 1.517(3) . . no
C18 C19 1.378(3) . . no
C19 C20 1.373(3) . . no
C20 C21 1.392(3) . . no
C21 C25 1.519(3) . . no
C22 C23 1.528(4) . . no
C22 C24 1.527(4) . . no
C25 C26 1.525(3) . . no
C25 C27 1.524(4) . . no
C28 C29 1.393(4) . . no
C28 C32 1.388(4) . . no
C29 C30 1.406(4) . . no
C30 C31 1.394(4) . . no
C31 C32 1.375(4) . . no
C2 H21 0.95(2) . . no
C3 H31 0.95(2) . . no
C6 H61 0.97(2) . . no
C7 H71 0.94(2) . . no
C8 H18 0.91(2) . . no
C10 H10 0.94(2) . . no
C11 H111 1.01(3) . . no
C11 H112 0.95(3) . . no
C11 H113 0.95(4) . . no
C12 H121 0.99(3) . . no
C12 H122 0.94(3) . . no
C12 H123 0.98(3) . . no
C13 H131 0.95(2) . . no
C14 H141 1.01(3) . . no
C14 H142 1.08(3) . . no
C14 H143 0.97(3) . . no
C15 H151 1.05(4) . . no
C15 H152 1.10(2) . . no
C15 H153 1.07(3) . . no
C18 H181 0.91(2) . . no
C19 H191 0.89(3) . . no
C20 H201 0.97(2) . . no
C22 H22 0.94(2) . . no
C23 H231 0.94(3) . . no
C23 H232 0.93(4) . . no
C23 H233 0.96(3) . . no
C24 H241 0.90(3) . . no
C24 H242 1.00(3) . . no
C24 H243 0.99(3) . . no
C25 H251 0.97(2) . . no
C26 H261 0.96(2) . . no
C26 H262 0.95(3) . . no
C26 H263 0.96(3) . . no
C27 H271 0.95(3) . . no
C27 H272 1.06(4) . . no
C27 H273 0.87(3) . . no
C28 H281 0.88(3) . . no
C29 H291 0.92(3) . . no
C30 H301 0.86(3) . . no
C31 H311 0.93(3) . . no
C32 H321 0.94(3) . . no
C33 C34 1.512(5) . . no
C34 C35 1.376(4) . . no
C34 C39 1.360(4) . . no
C35 C36 1.380(4) . . no
C36 C37 1.365(5) . . no
C37 C38 1.358(5) . . no
C38 C39 1.372(5) . . no
C33 H331 0.90(6) . . no
C33 H332 0.98(5) . . no
C33 H333 0.93(5) . . no
C35 H351 0.97(3) . . no
C36 H361 0.90(3) . . no
C37 H371 0.94(3) . . no
C38 H381 0.89(4) . . no
C39 H391 0.87(4) . . no
