# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2003


data_global
_publ_contact_author_email       Philip.Mountford@chem.ox.ac.uk

_publ_contact_author_name        'Dr P. Mountford'
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_audit_creation_date             07-09-03
_audit_creation_method           CRYSTALS
_publ_contact_letter             
;
These are the CIF format data (1 compound) for the paper

Discovery and evaluation of highly active imidotitanium ethylene
polymerisation catalysts using high throughput catalyst screening

P. Mountford et al

;
_publ_contact_author_address     
;
Dr P. Mountford
Inorganic Chemistry Laboratory
South Parks Road
Oxford
OX1 3QR
UK
;
_publ_contact_author_phone       '+44 1865 272679'
_publ_contact_author_fax         '+44 1865 272690'

_publ_section_title              
;
Discovery of highly active imidotitanium ethylene
polymerisation catalysts and their evaluation using high throughput
catalyst screening
;

loop_
_publ_author_name
'Philip Mountford'
'Nico Adams'
'Henricus J. Arts'
'Paul D. Bolton'
'Daniel Cowell'
'Andrew R. Cowley'
;
S.R.Dubberley
;
'Nic Friederichs'
'Craig Grant'
'Mirko Kranenburg'
'Martin Schr der'
'Andrew J. Sealey'
;
B.Wang
;
'Paul J. Wilson'

data_Compound_2b
_database_code_depnum_ccdc_archive 'CCDC 223647'
_chemical_name_common            '(Ti(Me3(9)aneN3)(N-t-Bu)Me2) . C6H6'
#  Local code ARC505

_chemical_name_systematic        
;
[Ti(Me3[9]aneN3)(N-t-Bu)Me2] . C6H6
;

#==============================================================
# Diffractometer details
#==============================================================
_diffrn_measurement_device_type  
;
Nonius KappaCCD
;
_diffrn_radiation_monochromator  graphite
_computing_data_collection       
;
KappaCCD software 'Collect' (Nonius, 2000)
;
_computing_data_reduction        
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
_computing_cell_refinement       
;
KappaCCD software 'DENZO' (Otwinowski & Minor, 1996)
;
#==============================================================
# General computing
#==============================================================
_computing_structure_refinement  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_publication_material  
;
CRYSTALS (Watkin et al, 2001)
;
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1992)'

_chemical_melting_point          ?
_refine_ls_matrix_type           full
_atom_sites_solution_primary     direct
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_special_details          
;
the large anisotropic thermal parameters of some of the C atoms of the
triazacyclononane and benzene rings suggest that these groups may be
disordered. Attempts to model this did not lead to any improvement in
the agreement with the X-ray data, and the disorder has consequently
been ignored.
;
#=============================================================
_cell_length_a                   16.6168(3)
_cell_angle_alpha                90
_cell_length_b                   9.0660(2)
_cell_angle_beta                 114.96
_cell_length_c                   17.3742(4)
_cell_angle_gamma                90
_cell_volume                     2373.0
_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0020 0.0020 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7997
0.0030 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0040 0.0030 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'Ti  ' 0.2480 0.4460 9.7595 7.8508 7.3558 0.5000 1.6991 35.6338 1.9021 116.1050
1.2807 International_Tables_Vol_IV_Table_2.2B
_chemical_formula_sum            ' C21 H42 N4 Ti1 '
_chemical_formula_moiety         ' C21 H42 N4 Ti1 '
_chemical_compound_source        
;
synthesis as described
;
_chemical_formula_weight         398.49
_cell_measurement_reflns_used    26439
_cell_measurement_theta_min      5
_cell_measurement_theta_max      28
_cell_measurement_temperature    150
_cell_formula_units_Z            4
_exptl_crystal_description       ' fragment '
_exptl_crystal_colour            ' pale yellow '
_exptl_crystal_size_min          0.25
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_max          0.35
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             873.053
_exptl_absorpt_coefficient_mu    0.372
_diffrn_measurement_method       \w
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.91
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_diffrn_standards_decay_%        0.00
_diffrn_ambient_temperature      150
_diffrn_reflns_number            26439
_reflns_number_total             5416
#5746 unique reflections including absences
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_measured_fraction_theta_max 0.995
_reflns_number_gt                3699
_diffrn_reflns_theta_min         5.13
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_reflns_limit_h_min              -21
_reflns_limit_h_max              19
_reflns_limit_k_min              0
_reflns_limit_k_max              11
_reflns_limit_l_min              0
_reflns_limit_l_max              22
_refine_diff_density_min         -0.48
_refine_diff_density_max         0.55
_reflns_threshold_expression     >3.00\s(I)
_refine_ls_number_reflns         3699
_refine_ls_number_parameters     259
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.0617
_refine_ls_goodness_of_fit_ref   1.0439
_refine_ls_shift/su_max          0.033127
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
Chebychev polynomial with 3 parameters (Carruthers & Watkin , 1979)
1.05    0.597    0.651
;
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073

# Uequiv = arithmetic mean of Ui
# i.e. Ueqiv = (U1+U2+U3)/3

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
Ti1 0.24407(2) 0.26871(4) 0.18730(2) 0.0232 1.0000 Uani
N1 0.36197(14) 0.4215(3) 0.17746(16) 0.0426 1.0000 Uani
C1 0.3518(2) 0.4269(6) 0.0899(2) 0.0770 1.0000 Uani
C2 0.2837(3) 0.3391(6) 0.0301(3) 0.0781 1.0000 Uani
N2 0.20227(14) 0.3181(2) 0.04363(13) 0.0342 1.0000 Uani
C3 0.1452(3) 0.4473(4) 0.0180(2) 0.0719 1.0000 Uani
C4 0.1248(3) 0.5164(5) 0.0802(2) 0.0739 1.0000 Uani
N3 0.19448(15) 0.5126(2) 0.16794(14) 0.0344 1.0000 Uani
C5 0.2645(3) 0.6217(4) 0.1830(3) 0.0758 1.0000 Uani
C6 0.3517(2) 0.5688(4) 0.2087(4) 0.0826 1.0000 Uani
C7 0.45023(19) 0.3649(5) 0.2333(3) 0.0655 1.0000 Uani
C8 0.1549(2) 0.1881(4) -0.00575(19) 0.0522 1.0000 Uani
C9 0.1512(2) 0.5398(3) 0.2250(2) 0.0513 1.0000 Uani
C10 0.3141(2) 0.0654(4) 0.1781(2) 0.0444 1.0000 Uani
C11 0.3093(2) 0.2959(4) 0.32637(18) 0.0481 1.0000 Uani
N4 0.14648(12) 0.1896(2) 0.17811(12) 0.0240 1.0000 Uani
C12 0.07295(15) 0.1074(3) 0.17929(15) 0.0287 1.0000 Uani
C13 -0.01637(17) 0.1711(3) 0.1167(2) 0.0432 1.0000 Uani
C14 0.0765(2) 0.1137(4) 0.26895(19) 0.0500 1.0000 Uani
C15 0.08017(19) -0.0531(3) 0.1561(2) 0.0468 1.0000 Uani
C16 0.4036(2) 0.8613(5) 0.4209(2) 0.0621 1.0000 Uani
C17 0.3134(2) 0.8709(4) 0.38460(19) 0.0479 1.0000 Uani
C18 0.2633(3) 0.7798(4) 0.4092(2) 0.0589 1.0000 Uani
C19 0.3024(4) 0.6775(5) 0.4696(3) 0.0871 1.0000 Uani
C20 0.3948(5) 0.6628(5) 0.5080(3) 0.1086 1.0000 Uani
C21 0.4460(3) 0.7576(6) 0.4824(3) 0.0888 1.0000 Uani
H101 0.350(3) 0.068(4) 0.150(2) 0.063(11) 1.0000 Uiso
H102 0.336(3) 0.037(6) 0.229(3) 0.088(15) 1.0000 Uiso
H103 0.284(3) -0.010(6) 0.154(3) 0.085(15) 1.0000 Uiso
H111 0.340(3) 0.211(6) 0.350(3) 0.082(14) 1.0000 Uiso
H112 0.357(3) 0.370(5) 0.350(3) 0.082(13) 1.0000 Uiso
H113 0.274(5) 0.304(9) 0.352(5) 0.16(3) 1.0000 Uiso
H11 0.4092 0.3945 0.0897 0.0955 1.0000 Uiso
H12 0.3397 0.5317 0.0705 0.0955 1.0000 Uiso
H21 0.2657 0.3860 -0.0269 0.1039 1.0000 Uiso
H22 0.3092 0.2393 0.0300 0.1039 1.0000 Uiso
H31 0.1749 0.5222 -0.0034 0.0739 1.0000 Uiso
H32 0.0878 0.4165 -0.0293 0.0739 1.0000 Uiso
H41 0.1111 0.6222 0.0636 0.0824 1.0000 Uiso
H42 0.0709 0.4671 0.0801 0.0824 1.0000 Uiso
H51 0.2648 0.6902 0.2283 0.1005 1.0000 Uiso
H52 0.2486 0.6778 0.1290 0.1005 1.0000 Uiso
H61 0.3842 0.6411 0.1886 0.0939 1.0000 Uiso
H62 0.3800 0.5653 0.2721 0.0939 1.0000 Uiso
H71 0.4565 0.3618 0.2931 0.0744 1.0000 Uiso
H72 0.4968 0.4313 0.2300 0.0744 1.0000 Uiso
H73 0.4576 0.2633 0.2149 0.0744 1.0000 Uiso
H81 0.0995 0.1716 0.0024 0.0615 1.0000 Uiso
H82 0.1391 0.2051 -0.0673 0.0615 1.0000 Uiso
H83 0.1940 0.0993 0.0141 0.0615 1.0000 Uiso
H91 0.1967 0.5379 0.2853 0.0697 1.0000 Uiso
H92 0.1215 0.6384 0.2121 0.0697 1.0000 Uiso
H93 0.1058 0.4614 0.2165 0.0697 1.0000 Uiso
H131 -0.0659 0.1115 0.1191 0.0487 1.0000 Uiso
H132 -0.0216 0.2757 0.1323 0.0487 1.0000 Uiso
H133 -0.0198 0.1676 0.0578 0.0487 1.0000 Uiso
H141 0.0255 0.0568 0.2702 0.0626 1.0000 Uiso
H142 0.0727 0.2187 0.2847 0.0626 1.0000 Uiso
H143 0.1336 0.0697 0.3103 0.0626 1.0000 Uiso
H151 0.0292 -0.1107 0.1568 0.0546 1.0000 Uiso
H152 0.1372 -0.0960 0.1983 0.0546 1.0000 Uiso
H153 0.0789 -0.0575 0.0981 0.0546 1.0000 Uiso
H161 0.4393 0.9303 0.4027 0.0744 1.0000 Uiso
H171 0.2834 0.9459 0.3392 0.0590 1.0000 Uiso
H181 0.1971 0.7891 0.3822 0.0745 1.0000 Uiso
H191 0.2650 0.6111 0.4871 0.1070 1.0000 Uiso
H201 0.4238 0.5865 0.5528 0.1167 1.0000 Uiso
H211 0.5122 0.7496 0.5086 0.0941 1.0000 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ti1 0.01921(19) 0.0250(2) 0.0242(2) 0.00264(16) 0.00783(14) 0.00050(15)
N1 0.023(1) 0.0514(14) 0.0497(14) 0.0102(11) 0.012(1) -0.0050(9)
C1 0.0382(18) 0.138(4) 0.063(2) 0.031(2) 0.0289(17) -0.009(2)
C2 0.082(3) 0.116(3) 0.062(2) -0.023(2) 0.055(2) -0.040(3)
N2 0.0384(11) 0.0375(11) 0.028(1) 0.0009(8) 0.0159(9) -0.0044(9)
C3 0.082(3) 0.063(2) 0.0399(17) 0.0084(15) -0.0042(17) 0.0303(19)
C4 0.071(2) 0.077(3) 0.057(2) 0.0146(19) 0.0119(18) 0.048(2)
N3 0.0392(11) 0.024(1) 0.0433(12) 0.0012(8) 0.021(1) -0.0009(8)
C5 0.076(2) 0.0320(15) 0.143(4) -0.026(2) 0.070(3) -0.0249(15)
C6 0.0460(19) 0.049(2) 0.140(4) -0.015(2) 0.026(2) -0.0254(16)
C7 0.0240(14) 0.088(3) 0.074(2) 0.018(2) 0.0108(14) -0.0073(15)
C8 0.067(2) 0.0553(18) 0.0315(14) -0.0112(12) 0.0180(14) -0.0181(15)
C9 0.069(2) 0.0277(13) 0.078(2) -0.0066(13) 0.0507(18) 0.0016(12)
C10 0.0411(16) 0.0442(17) 0.059(2) 0.0139(14) 0.0313(15) 0.0157(13)
C11 0.0485(17) 0.0525(19) 0.0299(13) 0.0015(12) 0.0034(12) -0.0139(14)
N4 0.0236(9) 0.0220(9) 0.0261(9) -0.0009(7) 0.0101(7) 0.0001(7)
C12 0.0230(11) 0.0302(12) 0.0324(12) 0.0017(9) 0.0111(9) -0.0032(8)
C13 0.0245(12) 0.0444(15) 0.0530(17) 0.0062(12) 0.0087(11) -0.001(1)
C14 0.0394(15) 0.074(2) 0.0427(16) 0.0051(14) 0.0238(13) -0.0117(14)
C15 0.0373(14) 0.0283(13) 0.071(2) -0.0014(13) 0.0189(14) -0.008(1)
C16 0.0464(18) 0.077(2) 0.063(2) 0.0034(18) 0.0227(16) -0.0041(17)
C17 0.0463(16) 0.0577(18) 0.0434(16) -0.0068(13) 0.0225(13) -0.0034(13)
C18 0.067(2) 0.060(2) 0.0596(19) -0.0248(17) 0.0360(17) -0.0238(17)
C19 0.135(5) 0.064(3) 0.068(3) -0.017(2) 0.049(3) -0.047(3)
C20 0.182(6) 0.061(3) 0.049(2) 0.0112(19) 0.016(3) 0.005(3)
C21 0.066(3) 0.092(3) 0.077(3) -0.002(3) -0.000(2) 0.016(2)
_refine_ls_extinction_method     None
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ti1 . N1 . 2.463(2) yes
Ti1 . N2 . 2.335(2) yes
Ti1 . N3 . 2.334(2) yes
Ti1 . C10 . 2.221(3) yes
Ti1 . C11 . 2.205(3) yes
Ti1 . N4 . 1.7180(18) yes
N1 . C1 . 1.459(4) yes
N1 . C6 . 1.478(5) yes
N1 . C7 . 1.468(4) yes
C1 . C2 . 1.415(6) yes
C1 . H11 . 1.000 no
C1 . H12 . 1.000 no
C2 . N2 . 1.480(4) yes
C2 . H21 . 1.000 no
C2 . H22 . 1.000 no
N2 . C3 . 1.454(4) yes
N2 . C8 . 1.475(4) yes
C3 . C4 . 1.408(6) yes
C3 . H31 . 1.000 no
C3 . H32 . 1.000 no
C4 . N3 . 1.475(4) yes
C4 . H41 . 1.000 no
C4 . H42 . 1.000 no
N3 . C5 . 1.464(4) yes
N3 . C9 . 1.471(4) yes
C5 . C6 . 1.409(6) yes
C5 . H51 . 1.000 no
C5 . H52 . 1.000 no
C6 . H61 . 1.000 no
C6 . H62 . 1.000 no
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C7 . H73 . 1.000 no
C8 . H81 . 1.000 no
C8 . H82 . 1.000 no
C8 . H83 . 1.000 no
C9 . H91 . 1.000 no
C9 . H92 . 1.000 no
C9 . H93 . 1.000 no
C10 . H101 . 0.91(4) no
C10 . H102 . 0.83(5) no
C10 . H103 . 0.85(5) no
C11 . H111 . 0.92(5) no
C11 . H112 . 0.99(5) no
C11 . H113 . 0.87(8) no
N4 . C12 . 1.438(3) yes
C12 . C13 . 1.535(3) yes
C12 . C14 . 1.535(4) yes
C12 . C15 . 1.528(4) yes
C13 . H131 . 1.000 no
C13 . H132 . 1.000 no
C13 . H133 . 1.000 no
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C14 . H143 . 1.000 no
C15 . H151 . 1.000 no
C15 . H152 . 1.000 no
C15 . H153 . 1.000 no
C16 . C17 . 1.363(5) yes
C16 . C21 . 1.373(6) yes
C16 . H161 . 1.000 no
C17 . C18 . 1.363(5) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.345(7) yes
C18 . H181 . 1.000 no
C19 . C20 . 1.398(8) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.408(8) yes
C20 . H201 . 1.000 no
C21 . H211 . 1.000 no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Ti1 . N2 . 72.81(8) yes
N1 . Ti1 . N3 . 72.55(8) yes
N2 . Ti1 . N3 . 74.71(8) yes
N1 . Ti1 . C10 . 90.31(11) yes
N2 . Ti1 . C10 . 90.63(11) yes
N3 . Ti1 . C10 . 160.0(1) yes
N1 . Ti1 . C11 . 88.60(11) yes
N2 . Ti1 . C11 . 159.5(1) yes
N3 . Ti1 . C11 . 91.85(11) yes
C10 . Ti1 . C11 . 98.13(15) yes
N1 . Ti1 . N4 . 167.30(8) yes
N2 . Ti1 . N4 . 97.90(8) yes
N3 . Ti1 . N4 . 96.91(8) yes
C10 . Ti1 . N4 . 98.59(11) yes
C11 . Ti1 . N4 . 99.02(11) yes
Ti1 . N1 . C1 . 110.2(2) yes
Ti1 . N1 . C6 . 105.35(19) yes
C1 . N1 . C6 . 111.8(3) yes
Ti1 . N1 . C7 . 111.09(19) yes
C1 . N1 . C7 . 110.2(3) yes
C6 . N1 . C7 . 108.1(3) yes
N1 . C1 . C2 . 116.9(3) yes
N1 . C1 . H11 . 107.6 no
C2 . C1 . H11 . 107.6 no
N1 . C1 . H12 . 107.6 no
C2 . C1 . H12 . 107.6 no
H11 . C1 . H12 . 109.5 no
C1 . C2 . N2 . 117.2(3) yes
C1 . C2 . H21 . 107.5 no
N2 . C2 . H21 . 107.5 no
C1 . C2 . H22 . 107.5 no
N2 . C2 . H22 . 107.5 no
H21 . C2 . H22 . 109.5 no
Ti1 . N2 . C2 . 108.4(2) yes
Ti1 . N2 . C3 . 110.08(19) yes
C2 . N2 . C3 . 111.7(3) yes
Ti1 . N2 . C8 . 108.26(17) yes
C2 . N2 . C8 . 108.0(3) yes
C3 . N2 . C8 . 110.3(3) yes
N2 . C3 . C4 . 117.4(3) yes
N2 . C3 . H31 . 107.5 no
C4 . C3 . H31 . 107.5 no
N2 . C3 . H32 . 107.5 no
C4 . C3 . H32 . 107.4 no
H31 . C3 . H32 . 109.5 no
C3 . C4 . N3 . 116.4(3) yes
C3 . C4 . H41 . 107.7 no
N3 . C4 . H41 . 107.7 no
C3 . C4 . H42 . 107.7 no
N3 . C4 . H42 . 107.7 no
H41 . C4 . H42 . 109.5 no
Ti1 . N3 . C4 . 104.26(19) yes
Ti1 . N3 . C5 . 114.1(2) yes
C4 . N3 . C5 . 112.8(3) yes
Ti1 . N3 . C9 . 107.75(16) yes
C4 . N3 . C9 . 107.4(3) yes
C5 . N3 . C9 . 110.1(2) yes
N3 . C5 . C6 . 117.4(3) yes
N3 . C5 . H51 . 107.4 no
C6 . C5 . H51 . 107.4 no
N3 . C5 . H52 . 107.5 no
C6 . C5 . H52 . 107.5 no
H51 . C5 . H52 . 109.5 no
N1 . C6 . C5 . 117.0(3) yes
N1 . C6 . H61 . 107.6 no
C5 . C6 . H61 . 107.6 no
N1 . C6 . H62 . 107.6 no
C5 . C6 . H62 . 107.6 no
H61 . C6 . H62 . 109.5 no
N1 . C7 . H71 . 109.5 no
N1 . C7 . H72 . 109.5 no
H71 . C7 . H72 . 109.5 no
N1 . C7 . H73 . 109.5 no
H71 . C7 . H73 . 109.5 no
H72 . C7 . H73 . 109.5 no
N2 . C8 . H81 . 109.5 no
N2 . C8 . H82 . 109.5 no
H81 . C8 . H82 . 109.5 no
N2 . C8 . H83 . 109.5 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
N3 . C9 . H91 . 109.5 no
N3 . C9 . H92 . 109.5 no
H91 . C9 . H92 . 109.5 no
N3 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
Ti1 . C10 . H101 . 119.8(25) no
Ti1 . C10 . H102 . 101.1(34) no
H101 . C10 . H102 . 117.7(40) no
Ti1 . C10 . H103 . 119.2(32) no
H101 . C10 . H103 . 98.1(38) no
H102 . C10 . H103 . 100.1(45) no
Ti1 . C11 . H111 . 108.8(29) no
Ti1 . C11 . H112 . 117.7(26) no
H111 . C11 . H112 . 100.4(37) no
Ti1 . C11 . H113 . 116.4(49) no
H111 . C11 . H113 . 102.2(56) no
H112 . C11 . H113 . 109.0(56) no
Ti1 . N4 . C12 . 171.52(16) yes
N4 . C12 . C13 . 111.6(2) yes
N4 . C12 . C14 . 109.0(2) yes
C13 . C12 . C14 . 108.5(2) yes
N4 . C12 . C15 . 109.1(2) yes
C13 . C12 . C15 . 109.3(2) yes
C14 . C12 . C15 . 109.2(2) yes
C12 . C13 . H131 . 109.5 no
C12 . C13 . H132 . 109.5 no
H131 . C13 . H132 . 109.5 no
C12 . C13 . H133 . 109.5 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
C12 . C14 . H141 . 109.5 no
C12 . C14 . H142 . 109.5 no
H141 . C14 . H142 . 109.5 no
C12 . C14 . H143 . 109.5 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
C12 . C15 . H151 . 109.5 no
C12 . C15 . H152 . 109.5 no
H151 . C15 . H152 . 109.5 no
C12 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.5 no
H152 . C15 . H153 . 109.5 no
C17 . C16 . C21 . 120.4(4) yes
C17 . C16 . H161 . 119.8 no
C21 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 120.9(3) yes
C16 . C17 . H171 . 119.5 no
C18 . C17 . H171 . 119.5 no
C17 . C18 . C19 . 120.3(4) yes
C17 . C18 . H181 . 119.8 no
C19 . C18 . H181 . 119.8 no
C18 . C19 . C20 . 120.7(4) yes
C18 . C19 . H191 . 119.6 no
C20 . C19 . H191 . 119.6 no
C19 . C20 . C21 . 118.6(4) yes
C19 . C20 . H201 . 120.7 no
C21 . C20 . H201 . 120.7 no
C16 . C21 . C20 . 119.0(4) yes
C16 . C21 . H211 . 120.5 no
C20 . C21 . H211 . 120.5 no