#------------------------------------------------------------------------------
#$Date: 2016-03-21 14:48:29 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178724 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/35/4083565.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_4083565
loop_
_publ_author_name
'Kulkarni, Naveen V.'
'Elkin, Tatyana'
'Tumaniskii, Boris'
'Botoshansky, Mark'
'Shimon, Linda J. W.'
'Eisen, Moris S.'
_publ_section_title
;
 Asymmetric Bis(formamidinate) Group 4 Complexes: Synthesis, Structure and
 Their Reactivity in the Polymerization of α-Olefins.
;
_journal_issue                   12
_journal_name_full               Organometallics
_journal_page_first              3119
_journal_paper_doi               10.1021/om500345r
_journal_volume                  33
_journal_year                    2014
_chemical_formula_sum            'C45 H61 N6 Ti'
_chemical_formula_weight         733.90
_chemical_name_common            'Moris-321 (Naveen)'
_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           SHELXL-97
_cell_angle_alpha                98.39(3)
_cell_angle_beta                 109.40(3)
_cell_angle_gamma                92.74(2)
_cell_formula_units_Z            2
_cell_length_a                   11.509(2)
_cell_length_b                   11.845(2)
_cell_length_c                   17.247(4)
_cell_measurement_reflns_used    23321
_cell_measurement_temperature    250(1)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      1.88
_cell_volume                     2182.2(9)
_computing_cell_refinement       'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 2006)'
_computing_data_reduction        'DENZO HKL2000 (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Mercury  3.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      250(1)
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0880
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23321
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         1.88
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.118
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         6857
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1546P)²+0.5307P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2027
_refine_ls_wR_factor_ref         0.2236
_reflns_number_gt                4976
_reflns_number_total             6857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om500345r_si_002.cif
_cod_data_source_block           Moris-321
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4083562--4083570.cif.
;
_cod_original_cell_volume        2182.2(7)
_cod_database_code               4083565
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
Ti1 Ti 0.93464(5) 0.25894(5) 0.17166(3) 0.0431(2) Uani 1 1 d .
N1 N 0.8221(2) 0.3832(2) 0.21466(16) 0.0426(6) Uani 1 1 d .
N2 N 1.0027(2) 0.3476(2) 0.30131(16) 0.0433(6) Uani 1 1 d .
N3 N 0.7950(3) 0.1228(2) 0.19188(16) 0.0434(6) Uani 1 1 d .
N4 N 0.7904(3) 0.1700(2) 0.07001(16) 0.0459(7) Uani 1 1 d .
N5 N 1.0637(3) 0.1614(2) 0.18523(18) 0.0517(7) Uani 1 1 d .
N6 N 0.9900(3) 0.3624(3) 0.11406(19) 0.0570(8) Uani 1 1 d .
C1 C 0.9045(3) 0.4044(3) 0.2905(2) 0.0436(8) Uani 1 1 d .
H1 H 0.8939 0.4558 0.3333 0.052 Uiso 1 1 d R
C2 C 0.7143(3) 0.4400(3) 0.1907(2) 0.0434(8) Uani 1 1 d .
C3 C 0.6190(3) 0.3933(3) 0.1176(2) 0.0575(10) Uani 1 1 d .
H3 H 0.6273 0.3251 0.0864 0.069 Uiso 1 1 d R
C4 C 0.5114(4) 0.4461(3) 0.0908(3) 0.0665(11) Uani 1 1 d .
H4 H 0.4511 0.4158 0.0397 0.080 Uiso 1 1 d R
C5 C 0.4951(4) 0.5447(4) 0.1379(3) 0.0654(11) Uani 1 1 d .
H5 H 0.4210 0.5777 0.1214 0.078 Uiso 1 1 d R
C6 C 0.5883(4) 0.5910(4) 0.2086(3) 0.0706(12) Uani 1 1 d .
H6 H 0.5780 0.6580 0.2402 0.085 Uiso 1 1 d R
C7 C 0.6984(4) 0.5413(3) 0.2359(2) 0.0586(10) Uani 1 1 d .
H7 H 0.7615 0.5756 0.2846 0.070 Uiso 1 1 d R
C8 C 1.0995(3) 0.3688(3) 0.3805(2) 0.0459(8) Uani 1 1 d .
C9 C 1.0875(3) 0.3230(3) 0.4483(2) 0.0520(9) Uani 1 1 d .
C10 C 1.1857(4) 0.3466(4) 0.5239(2) 0.0677(11) Uani 1 1 d .
H10 H 1.1798 0.3160 0.5693 0.081 Uiso 1 1 d R
C11 C 1.2919(4) 0.4140(4) 0.5332(3) 0.0743(12) Uani 1 1 d .
H11 H 1.3549 0.4307 0.5849 0.089 Uiso 1 1 d R
C12 C 1.3030(4) 0.4566(4) 0.4658(3) 0.0704(12) Uani 1 1 d .
H12 H 1.3755 0.5015 0.4729 0.085 Uiso 1 1 d R
C13 C 1.2092(3) 0.4349(3) 0.3885(2) 0.0536(9) Uani 1 1 d .
C14 C 0.9735(4) 0.2475(3) 0.4418(2) 0.0611(10) Uani 1 1 d .
H14 H 0.9117 0.2456 0.3864 0.073 Uiso 1 1 d R
C15 C 0.9178(5) 0.2949(6) 0.5072(3) 0.1038(18) Uani 1 1 d .
H15A H 0.8461 0.2452 0.5016 0.125 Uiso 1 1 d R
H15B H 0.9779 0.2993 0.5619 0.125 Uiso 1 1 d R
H15C H 0.8944 0.3702 0.4990 0.125 Uiso 1 1 d R
C16 C 1.0059(5) 0.1259(4) 0.4510(3) 0.0954(18) Uani 1 1 d .
H16A H 0.9332 0.0787 0.4468 0.115 Uiso 1 1 d R
H16B H 1.0360 0.0958 0.4073 0.115 Uiso 1 1 d R
H16C H 1.0687 0.1263 0.5042 0.115 Uiso 1 1 d R
C17 C 1.2209(4) 0.4821(4) 0.3141(3) 0.0646(10) Uani 1 1 d .
H17 H 1.1752 0.4256 0.2644 0.077 Uiso 1 1 d R
C18 C 1.1628(5) 0.5935(5) 0.3051(4) 0.1007(18) Uani 1 1 d .
H18A H 1.1709 0.6185 0.2565 0.121 Uiso 1 1 d R
H18B H 1.0767 0.5811 0.2982 0.121 Uiso 1 1 d R
H18C H 1.2036 0.6512 0.3532 0.121 Uiso 1 1 d R
C19 C 1.3522(5) 0.4946(6) 0.3134(4) 0.1101(19) Uani 1 1 d .
H19A H 1.3870 0.4230 0.3193 0.132 Uiso 1 1 d R
H19B H 1.3538 0.5168 0.2624 0.132 Uiso 1 1 d R
H19C H 1.3997 0.5524 0.3597 0.132 Uiso 1 1 d R
C20 C 0.7412(3) 0.1055(3) 0.1120(2) 0.0456(8) Uani 1 1 d .
H20 H 0.6726 0.0518 0.0853 0.055 Uiso 1 1 d R
C21 C 0.7571(3) 0.0531(3) 0.24156(19) 0.0414(7) Uani 1 1 d .
C22 C 0.6746(3) 0.0924(3) 0.2810(2) 0.0473(8) Uani 1 1 d .
C23 C 0.6441(3) 0.0262(3) 0.3333(2) 0.0556(9) Uani 1 1 d .
H23 H 0.5912 0.0525 0.3610 0.067 Uiso 1 1 d R
C24 C 0.6925(4) -0.0764(3) 0.3457(2) 0.0573(10) Uani 1 1 d .
H24 H 0.6713 -0.1201 0.3806 0.069 Uiso 1 1 d R
C25 C 0.7708(3) -0.1142(3) 0.3059(2) 0.0556(9) Uani 1 1 d .
H25 H 0.8025 -0.1840 0.3142 0.067 Uiso 1 1 d R
C26 C 0.8055(3) -0.0520(3) 0.2529(2) 0.0518(9) Uani 1 1 d .
C27 C 0.6130(4) 0.2005(3) 0.2629(3) 0.0613(10) Uani 1 1 d .
H27 H 0.6632 0.2449 0.2395 0.074 Uiso 1 1 d R
C28 C 0.4860(4) 0.1708(5) 0.1966(3) 0.0915(15) Uani 1 1 d .
H28A H 0.4484 0.2399 0.1850 0.110 Uiso 1 1 d R
H28B H 0.4931 0.1294 0.1465 0.110 Uiso 1 1 d R
H28C H 0.4356 0.1241 0.2167 0.110 Uiso 1 1 d R
C29 C 0.6064(6) 0.2783(5) 0.3391(3) 0.1004(17) Uani 1 1 d .
H29A H 0.5675 0.3454 0.3234 0.121 Uiso 1 1 d R
H29B H 0.5588 0.2367 0.3641 0.121 Uiso 1 1 d R
H29C H 0.6885 0.3008 0.3784 0.121 Uiso 1 1 d R
C30 C 0.8917(5) -0.0971(4) 0.2103(3) 0.0792(14) Uani 1 1 d .
H30 H 0.9305 -0.0315 0.1959 0.095 Uiso 1 1 d R
C31 C 0.9952(6) -0.1546(5) 0.2663(4) 0.118(2) Uani 1 1 d .
H31A H 1.0417 -0.1031 0.3168 0.141 Uiso 1 1 d R
H31B H 0.9594 -0.2207 0.2796 0.141 Uiso 1 1 d R
H31C H 1.0492 -0.1782 0.2362 0.141 Uiso 1 1 d R
C32 C 0.8194(8) -0.1794(5) 0.1287(4) 0.131(3) Uani 1 1 d .
H32A H 0.8738 -0.2067 0.0999 0.157 Uiso 1 1 d R
H32B H 0.7786 -0.2433 0.1412 0.157 Uiso 1 1 d R
H32C H 0.7586 -0.1384 0.0940 0.157 Uiso 1 1 d R
C33 C 0.7316(3) 0.1692(3) -0.01569(19) 0.0462(8) Uani 1 1 d .
C34 C 0.8019(4) 0.1970(3) -0.0628(2) 0.0585(10) Uani 1 1 d .
H34 H 0.8870 0.2156 -0.0376 0.070 Uiso 1 1 d R
C35 C 0.7457(4) 0.1971(4) -0.1474(2) 0.0691(11) Uani 1 1 d .
H35 H 0.7938 0.2162 -0.1784 0.083 Uiso 1 1 d R
C36 C 0.6214(4) 0.1703(4) -0.1857(2) 0.0674(11) Uani 1 1 d .
H36 H 0.5850 0.1695 -0.2427 0.081 Uiso 1 1 d R
C37 C 0.5500(4) 0.1443(4) -0.1402(2) 0.0663(11) Uani 1 1 d .
H37 H 0.4651 0.1258 -0.1665 0.080 Uiso 1 1 d R
C38 C 0.6032(4) 0.1441(3) -0.0559(2) 0.0547(9) Uani 1 1 d .
H38 H 0.5533 0.1280 -0.0253 0.066 Uiso 1 1 d R
C39 C 1.1587(4) 0.1407(4) 0.2596(3) 0.0736(12) Uani 1 1 d .
H39A H 1.1507 0.1874 0.3076 0.088 Uiso 1 1 d R
H39B H 1.1492 0.0612 0.2642 0.088 Uiso 1 1 d R
H39C H 1.2390 0.1594 0.2567 0.088 Uiso 1 1 d R
C40 C 1.0740(4) 0.0913(4) 0.1114(3) 0.0743(12) Uani 1 1 d .
H40A H 1.0114 0.1066 0.0623 0.089 Uiso 1 1 d R
H40B H 1.1544 0.1099 0.1085 0.089 Uiso 1 1 d R
H40C H 1.0638 0.0116 0.1150 0.089 Uiso 1 1 d R
C41 C 0.9120(4) 0.4476(4) 0.0741(3) 0.0758(12) Uani 1 1 d .
H41A H 0.8356 0.4439 0.0853 0.091 Uiso 1 1 d R
H41B H 0.9548 0.5231 0.0958 0.091 Uiso 1 1 d R
H41C H 0.8947 0.4308 0.0150 0.091 Uiso 1 1 d R
C42 C 1.1071(4) 0.3699(4) 0.0976(3) 0.0755(12) Uani 1 1 d .
H42A H 1.1575 0.3139 0.1231 0.091 Uiso 1 1 d R
H42B H 1.0908 0.3553 0.0385 0.091 Uiso 1 1 d R
H42C H 1.1498 0.4452 0.1208 0.091 Uiso 1 1 d R
C43 C 0.5666(13) -0.1081(10) 0.5173(8) 0.232(5) Uiso 1 1 d D
H43 H 0.6156 -0.1670 0.5325 0.278 Uiso 1 1 calc R
C44 C 0.5989(9) 0.0083(9) 0.5435(6) 0.171(3) Uiso 1 1 d D
H44 H 0.6807 0.0191 0.5793 0.205 Uiso 1 1 calc R
C45 C 0.4442(13) -0.1182(11) 0.4631(8) 0.237(5) Uiso 1 1 d D
H45 H 0.3972 -0.1873 0.4351 0.284 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
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'
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'
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
N6 Ti1 N5 98.35(14) .
N6 Ti1 N4 97.20(12) .
N5 Ti1 N4 103.84(13) .
N6 Ti1 N2 103.59(12) .
N5 Ti1 N2 95.25(12) .
N4 Ti1 N2 149.33(11) .
N6 Ti1 N1 93.15(12) .
N5 Ti1 N1 155.27(12) .
N4 Ti1 N1 96.29(11) .
N2 Ti1 N1 60.64(10) .
N6 Ti1 N3 156.20(12) .
N5 Ti1 N3 94.46(11) .
N4 Ti1 N3 60.11(10) .
N2 Ti1 N3 95.07(10) .
N1 Ti1 N3 83.15(10) .
N6 Ti1 C1 99.83(12) .
N5 Ti1 C1 125.38(12) .
N4 Ti1 C1 124.09(11) .
N2 Ti1 C1 30.33(10) .
N1 Ti1 C1 30.31(9) .
N3 Ti1 C1 88.81(10) .
N6 Ti1 C20 127.64(12) .
N5 Ti1 C20 100.09(12) .
N4 Ti1 C20 30.71(10) .
N2 Ti1 C20 122.76(11) .
N1 Ti1 C20 89.88(10) .
N3 Ti1 C20 29.40(9) .
C1 Ti1 C20 108.05(11) .
C1 N1 C2 122.9(3) .
C1 N1 Ti1 91.6(2) .
C2 N1 Ti1 145.4(2) .
C1 N2 C8 119.1(3) .
C1 N2 Ti1 92.6(2) .
C8 N2 Ti1 148.2(2) .
C20 N3 C21 120.6(3) .
C20 N3 Ti1 86.3(2) .
C21 N3 Ti1 152.5(2) .
C20 N4 C33 121.3(3) .
C20 N4 Ti1 97.6(2) .
C33 N4 Ti1 140.6(2) .
C39 N5 C40 110.3(3) .
C39 N5 Ti1 130.8(3) .
C40 N5 Ti1 118.9(3) .
C42 N6 C41 109.2(3) .
C42 N6 Ti1 128.6(3) .
C41 N6 Ti1 122.2(3) .
N1 C1 N2 115.1(3) .
N1 C1 Ti1 58.07(18) .
N2 C1 Ti1 57.02(18) .
N1 C1 H1 122.3 .
N2 C1 H1 122.6 .
Ti1 C1 H1 179.5 .
C7 C2 C3 117.8(3) .
C7 C2 N1 123.6(3) .
C3 C2 N1 118.6(3) .
C4 C3 C2 120.9(4) .
C4 C3 H3 119.7 .
C2 C3 H3 119.4 .
C5 C4 C3 120.6(4) .
C5 C4 H4 120.1 .
C3 C4 H4 119.2 .
C6 C5 C4 118.5(4) .
C6 C5 H5 120.9 .
C4 C5 H5 120.6 .
C5 C6 C7 122.0(4) .
C5 C6 H6 118.8 .
C7 C6 H6 119.2 .
C2 C7 C6 120.0(4) .
C2 C7 H7 119.8 .
C6 C7 H7 120.2 .
C9 C8 C13 120.7(3) .
C9 C8 N2 121.1(3) .
C13 C8 N2 118.2(3) .
C10 C9 C8 118.3(3) .
C10 C9 C14 119.1(3) .
C8 C9 C14 122.6(3) .
C11 C10 C9 121.6(4) .
C11 C10 H10 118.9 .
C9 C10 H10 119.5 .
C12 C11 C10 119.4(4) .
C12 C11 H11 120.7 .
C10 C11 H11 119.9 .
C11 C12 C13 121.8(4) .
C11 C12 H12 118.4 .
C13 C12 H12 119.8 .
C12 C13 C8 118.2(4) .
C12 C13 C17 121.9(4) .
C8 C13 C17 119.8(3) .
C9 C14 C16 110.0(4) .
C9 C14 C15 111.4(4) .
C16 C14 C15 110.3(4) .
C9 C14 H14 108.1 .
C16 C14 H14 108.7 .
C15 C14 H14 108.3 .
C14 C15 H15A 109.5 .
C14 C15 H15B 109.6 .
H15A C15 H15B 109.5 .
C14 C15 H15C 109.4 .
H15A C15 H15C 109.5 .
H15B C15 H15C 109.5 .
C14 C16 H16A 109.4 .
C14 C16 H16B 109.1 .
H16A C16 H16B 109.5 .
C14 C16 H16C 109.9 .
H16A C16 H16C 109.5 .
H16B C16 H16C 109.5 .
C18 C17 C13 111.5(4) .
C18 C17 C19 111.0(4) .
C13 C17 C19 114.1(4) .
C18 C17 H17 107.8 .
C13 C17 H17 106.9 .
C19 C17 H17 105.1 .
C17 C18 H18A 108.1 .
C17 C18 H18B 109.6 .
H18A C18 H18B 109.5 .
C17 C18 H18C 110.8 .
H18A C18 H18C 109.5 .
H18B C18 H18C 109.5 .
C17 C19 H19A 109.4 .
C17 C19 H19B 111.0 .
H19A C19 H19B 109.5 .
C17 C19 H19C 108.0 .
H19A C19 H19C 109.5 .
H19B C19 H19C 109.5 .
N3 C20 N4 115.9(3) .
N3 C20 Ti1 64.28(18) .
N4 C20 Ti1 51.68(16) .
N3 C20 H20 121.8 .
N4 C20 H20 122.3 .
Ti1 C20 H20 173.9 .
C22 C21 C26 120.6(3) .
C22 C21 N3 119.4(3) .
C26 C21 N3 120.0(3) .
C23 C22 C21 118.6(3) .
C23 C22 C27 120.4(3) .
C21 C22 C27 120.8(3) .
C24 C23 C22 121.2(4) .
C24 C23 H23 119.4 .
C22 C23 H23 119.4 .
C25 C24 C23 119.4(3) .
C25 C24 H24 120.1 .
C23 C24 H24 120.5 .
C24 C25 C26 122.3(3) .
C24 C25 H25 119.0 .
C26 C25 H25 118.7 .
C25 C26 C21 117.8(3) .
C25 C26 C30 120.4(3) .
C21 C26 C30 121.8(3) .
C28 C27 C22 110.4(3) .
C28 C27 C29 111.0(4) .
C22 C27 C29 114.6(4) .
C28 C27 H27 106.9 .
C22 C27 H27 107.1 .
C29 C27 H27 106.5 .
C27 C28 H28A 109.7 .
C27 C28 H28B 109.8 .
H28A C28 H28B 109.5 .
C27 C28 H28C 108.9 .
H28A C28 H28C 109.5 .
H28B C28 H28C 109.5 .
C27 C29 H29A 110.3 .
C27 C29 H29B 108.5 .
H29A C29 H29B 109.5 .
C27 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C26 C30 C31 112.6(4) .
C26 C30 C32 110.4(4) .
C31 C30 C32 110.9(5) .
C26 C30 H30 107.5 .
C31 C30 H30 107.3 .
C32 C30 H30 107.9 .
C30 C31 H31A 111.3 .
C30 C31 H31B 108.8 .
H31A C31 H31B 109.5 .
C30 C31 H31C 108.3 .
H31A C31 H31C 109.5 .
H31B C31 H31C 109.5 .
C30 C32 H32A 111.0 .
C30 C32 H32B 109.3 .
H32A C32 H32B 109.5 .
C30 C32 H32C 108.1 .
H32A C32 H32C 109.5 .
H32B C32 H32C 109.5 .
C34 C33 C38 118.0(3) .
C34 C33 N4 119.1(3) .
C38 C33 N4 122.9(3) .
C33 C34 C35 120.0(4) .
C33 C34 H34 119.9 .
C35 C34 H34 120.1 .
C36 C35 C34 121.2(4) .
C36 C35 H35 119.5 .
C34 C35 H35 119.3 .
C35 C36 C37 119.7(4) .
C35 C36 H36 120.4 .
C37 C36 H36 120.0 .
C36 C37 C38 120.4(4) .
C36 C37 H37 119.5 .
C38 C37 H37 120.1 .
C37 C38 C33 120.7(4) .
C37 C38 H38 119.5 .
C33 C38 H38 119.8 .
N5 C39 H39A 109.3 .
N5 C39 H39B 109.3 .
H39A C39 H39B 109.5 .
N5 C39 H39C 109.8 .
H39A C39 H39C 109.5 .
H39B C39 H39C 109.5 .
N5 C40 H40A 109.7 .
N5 C40 H40B 109.0 .
H40A C40 H40B 109.5 .
N5 C40 H40C 109.7 .
H40A C40 H40C 109.5 .
H40B C40 H40C 109.5 .
N6 C41 H41A 109.7 .
N6 C41 H41B 109.7 .
H41A C41 H41B 109.5 .
N6 C41 H41C 109.1 .
H41A C41 H41C 109.5 .
H41B C41 H41C 109.5 .
N6 C42 H42A 109.2 .
N6 C42 H42B 109.8 .
H42A C42 H42B 109.5 .
N6 C42 H42C 109.4 .
H42A C42 H42C 109.5 .
H42B C42 H42C 109.5 .
C44 C43 C45 104.8(12) .
C44 C43 H43 127.6 .
C45 C43 H43 127.6 .
C45 C44 C43 144.5(10) 2_656
C45 C44 H44 107.8 2_656
C43 C44 H44 107.8 .
C44 C45 C43 110.7(12) 2_656
C44 C45 H45 124.6 2_656
C43 C45 H45 124.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ti1 N6 1.896(3) .
Ti1 N5 1.899(3) .
Ti1 N4 2.074(3) .
Ti1 N2 2.188(3) .
Ti1 N1 2.213(3) .
Ti1 N3 2.365(3) .
Ti1 C1 2.606(4) .
Ti1 C20 2.620(4) .
N1 C1 1.316(4) .
N1 C2 1.408(4) .
N2 C1 1.317(4) .
N2 C8 1.425(4) .
N3 C20 1.289(4) .
N3 C21 1.424(4) .
N4 C20 1.350(4) .
N4 C33 1.405(4) .
N5 C39 1.446(5) .
N5 C40 1.458(5) .
N6 C42 1.468(5) .
N6 C41 1.476(5) .
C1 H1 0.9300 .
C2 C7 1.388(5) .
C2 C3 1.385(5) .
C3 C4 1.384(5) .
C3 H3 0.9300 .
C4 C5 1.380(6) .
C4 H4 0.9301 .
C5 C6 1.348(6) .
C5 H5 0.9300 .
C6 C7 1.390(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.402(5) .
C8 C13 1.408(5) .
C9 C10 1.394(5) .
C9 C14 1.514(5) .
C10 C11 1.377(6) .
C10 H10 0.9300 .
C11 C12 1.373(6) .
C11 H11 0.9299 .
C12 C13 1.389(5) .
C12 H12 0.9300 .
C13 C17 1.514(6) .
C14 C16 1.522(6) .
C14 C15 1.526(7) .
C14 H14 0.9800 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9601 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
C17 C18 1.513(6) .
C17 C19 1.515(6) .
C17 H17 0.9800 .
C18 H18A 0.9601 .
C18 H18B 0.9600 .
C18 H18C 0.9600 .
C19 H19A 0.9601 .
C19 H19B 0.9601 .
C19 H19C 0.9600 .
C20 H20 0.9299 .
C21 C22 1.400(5) .
C21 C26 1.401(5) .
C22 C23 1.394(5) .
C22 C27 1.515(5) .
C23 C24 1.377(5) .
C23 H23 0.9301 .
C24 C25 1.358(6) .
C24 H24 0.9301 .
C25 C26 1.397(5) .
C25 H25 0.9300 .
C26 C30 1.493(6) .
C27 C28 1.513(6) .
C27 C29 1.517(7) .
C27 H27 0.9800 .
C28 H28A 0.9598 .
C28 H28B 0.9600 .
C28 H28C 0.9601 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.523(6) .
C30 C32 1.539(8) .
C30 H30 0.9800 .
C31 H31A 0.9601 .
C31 H31B 0.9600 .
C31 H31C 0.9599 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 C34 1.383(5) .
C33 C38 1.403(5) .
C34 C35 1.386(5) .
C34 H34 0.9300 .
C35 C36 1.361(6) .
C35 H35 0.9301 .
C36 C37 1.364(6) .
C36 H36 0.9300 .
C37 C38 1.378(5) .
C37 H37 0.9300 .
C38 H38 0.9302 .
C39 H39A 0.9601 .
C39 H39B 0.9600 .
C39 H39C 0.9600 .
C40 H40A 0.9600 .
C40 H40B 0.9600 .
C40 H40C 0.9599 .
C41 H41A 0.9601 .
C41 H41B 0.9600 .
C41 H41C 0.9600 .
C42 H42A 0.9601 .
C42 H42B 0.9599 .
C42 H42C 0.9600 .
C43 C44 1.379(8) .
C43 C45 1.397(8) .
C43 H43 0.9300 .
C44 C45 1.421(8) 2_656
C44 H44 0.9300 .
C45 C44 1.421(8) 2_656
C45 H45 0.9300 .
