#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:57:24 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179712 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/14/7001424.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_7001424
loop_
_publ_author_name
'Weitershaus, Katharina'
'Ward, Benjamin D.'
'Kubiak, Raphael'
'Müller, Carsten'
'Wadepohl, Hubert'
'Doye, Sven'
'Gade, Lutz H.'
_publ_section_title
;
 Titanium hydroamination catalysts bearing a 2-aminopyrrolinato
 spectator ligand: monitoring the individual reaction steps
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              4586
_journal_page_last               4602
_journal_paper_doi               10.1039/b902038a
_journal_year                    2009
_chemical_formula_sum            'C44 H59 N3 Ti'
_chemical_formula_weight         677.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_block_code                ga_kw16
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.994(4)
_cell_angle_beta                 96.108(4)
_cell_angle_gamma                108.513(4)
_cell_formula_units_Z            2
_cell_length_a                   9.5091(19)
_cell_length_b                   12.983(3)
_cell_length_c                   17.624(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1938.0(7)
_computing_cell_refinement
;
SAINT (Bruker AXS, 1997-2008). Includes estimated systematic errors
from Monte Carlo simulations.
;
_computing_data_collection       'SMART (Bruker AXS, 1997-2003)'
_computing_data_reduction        'SAINT (Bruker AXS, 1997-2008)'
_computing_molecular_graphics    'PLATON (Spek, 1980-2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999-2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector (Bruker AXS Smart 1000)'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            45869
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         1.75
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements (Blessing 1995)
SADABS (Sheldrick & Bruker AXS, 2004-2008)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         11314
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0817P)²+0.3031P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1588
_reflns_number_gt                7894
_reflns_number_total             11314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902038a.txt
_cod_data_source_block           complex_11
_cod_original_cell_volume        1937.9(7)
_cod_database_code               7001424
#BEGIN Tags that were not found in dictionaries:
_audit_block_refno               625
#END Tags that were not found in dictionaries
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
C1A C 0.5351(2) 0.34720(19) 0.20248(13) 0.0253(4) Uani 0.653(11) 1 d P A 1
H1A1 H 0.6098 0.4214 0.2041 0.030 Uiso 0.653(11) 1 calc PR A 1
H1A2 H 0.5385 0.2852 0.1559 0.030 Uiso 0.653(11) 1 calc PR A 1
C2A C 0.5678(4) 0.3232(5) 0.2816(3) 0.0271(11) Uani 0.653(11) 1 d P A 1
H2A1 H 0.6283 0.2730 0.2765 0.033 Uiso 0.653(11) 1 calc PR A 1
H2A2 H 0.6241 0.3957 0.3266 0.033 Uiso 0.653(11) 1 calc PR A 1
C3A C 0.4132(2) 0.2637(2) 0.29589(14) 0.0279(5) Uani 0.653(11) 1 d P A 1
H3A1 H 0.4104 0.2874 0.3540 0.034 Uiso 0.653(11) 1 calc PR A 1
H3A2 H 0.3815 0.1790 0.2743 0.034 Uiso 0.653(11) 1 calc PR A 1
C1B C 0.5351(2) 0.34720(19) 0.20248(13) 0.0253(4) Uani 0.347(11) 1 d P A 2
H1B1 H 0.6117 0.4239 0.2341 0.030 Uiso 0.347(11) 1 calc PR A 2
H1B2 H 0.5565 0.3238 0.1479 0.030 Uiso 0.347(11) 1 calc PR A 2
C2B C 0.5410(8) 0.2614(9) 0.2435(6) 0.032(2) Uani 0.347(11) 1 d P A 2
H2B1 H 0.6422 0.2852 0.2784 0.039 Uiso 0.347(11) 1 calc PR A 2
H2B2 H 0.5161 0.1841 0.2038 0.039 Uiso 0.347(11) 1 calc PR A 2
C3B C 0.4132(2) 0.2637(2) 0.29589(14) 0.0279(5) Uani 0.347(11) 1 d P A 2
H3B1 H 0.3549 0.1860 0.2968 0.034 Uiso 0.347(11) 1 calc PR A 2
H3B2 H 0.4573 0.3168 0.3519 0.034 Uiso 0.347(11) 1 calc PR A 2
C4 C 0.3169(2) 0.30747(16) 0.24849(11) 0.0197(4) Uani 1 1 d . . .
C5 C 0.0890(2) 0.27139(17) 0.30231(12) 0.0197(4) Uani 1 1 d . . .
C6 C 0.0184(2) 0.33644(17) 0.34968(12) 0.0210(4) Uani 1 1 d . A .
H6 H 0.0382 0.4136 0.3515 0.025 Uiso 1 1 calc R . .
C7 C -0.0802(2) 0.28956(18) 0.39410(12) 0.0234(4) Uani 1 1 d . . .
C8 C -0.1083(2) 0.17599(19) 0.39115(13) 0.0278(5) Uani 1 1 d . A .
H8 H -0.1758 0.1436 0.4216 0.033 Uiso 1 1 calc R . .
C9 C -0.0399(3) 0.10989(19) 0.34480(15) 0.0309(5) Uani 1 1 d . . .
C10 C 0.0580(2) 0.15755(18) 0.29994(14) 0.0273(4) Uani 1 1 d . A .
H10 H 0.1044 0.1123 0.2673 0.033 Uiso 1 1 calc R . .
C11 C -0.1539(3) 0.3610(2) 0.44630(14) 0.0339(5) Uani 1 1 d . A .
H11A H -0.0993 0.3890 0.5027 0.051 Uiso 1 1 calc R . .
H11B H -0.2598 0.3138 0.4418 0.051 Uiso 1 1 calc R . .
H11C H -0.1503 0.4266 0.4283 0.051 Uiso 1 1 calc R . .
C12 C -0.0731(3) -0.0134(2) 0.3412(2) 0.0518(8) Uani 1 1 d . A .
H12A H -0.1020 -0.0230 0.3913 0.078 Uiso 1 1 calc R . .
H12B H 0.0177 -0.0325 0.3349 0.078 Uiso 1 1 calc R . .
H12C H -0.1565 -0.0646 0.2952 0.078 Uiso 1 1 calc R . .
C13 C 0.5403(2) 0.61884(15) 0.32033(11) 0.0158(3) Uani 1 1 d . A .
C14 C 0.5612(2) 0.61919(16) 0.40102(11) 0.0172(4) Uani 1 1 d . . .
C15 C 0.7078(2) 0.65480(18) 0.44541(12) 0.0222(4) Uani 1 1 d . . .
H15 H 0.7227 0.6555 0.4997 0.027 Uiso 1 1 calc R . .
C16 C 0.8325(2) 0.68925(19) 0.41194(13) 0.0253(4) Uani 1 1 d . . .
H16 H 0.9321 0.7141 0.4433 0.030 Uiso 1 1 calc R . .
C17 C 0.8118(2) 0.68737(18) 0.33254(12) 0.0224(4) Uani 1 1 d . . .
H17 H 0.8977 0.7105 0.3096 0.027 Uiso 1 1 calc R . .
C18 C 0.6668(2) 0.65207(16) 0.28582(11) 0.0173(4) Uani 1 1 d . . .
C19 C 0.6471(2) 0.65253(18) 0.20010(12) 0.0217(4) Uani 1 1 d . . .
H19A H 0.7469 0.6830 0.1876 0.033 Uiso 1 1 calc R . .
H19B H 0.5891 0.7010 0.1935 0.033 Uiso 1 1 calc R . .
H19C H 0.5923 0.5739 0.1633 0.033 Uiso 1 1 calc R . .
C20 C 0.4279(2) 0.57920(17) 0.43812(11) 0.0194(4) Uani 1 1 d . . .
H20A H 0.4635 0.5759 0.4913 0.029 Uiso 1 1 calc R . .
H20B H 0.3591 0.5026 0.4032 0.029 Uiso 1 1 calc R . .
H20C H 0.3741 0.6331 0.4440 0.029 Uiso 1 1 calc R . .
C21 C 0.1407(2) 0.54751(16) 0.27642(11) 0.0171(3) Uani 1 1 d . . .
H21 H 0.0449 0.5414 0.2898 0.021 Uiso 1 1 calc R A .
C22 C 0.2826(2) 0.62712(16) 0.29971(10) 0.0151(3) Uani 1 1 d . A .
C23 C 0.3235(2) 0.75317(16) 0.33740(11) 0.0165(3) Uani 1 1 d . . .
C24 C 0.2336(2) 0.79252(17) 0.38722(12) 0.0194(4) Uani 1 1 d . A .
H24 H 0.1498 0.7384 0.3972 0.023 Uiso 1 1 calc R . .
C25 C 0.2642(2) 0.90836(17) 0.42211(12) 0.0233(4) Uani 1 1 d . . .
H25 H 0.2015 0.9327 0.4559 0.028 Uiso 1 1 calc R A .
C26 C 0.3857(2) 0.99029(17) 0.40863(12) 0.0227(4) Uani 1 1 d . A .
C27 C 0.4761(2) 0.95139(17) 0.35975(13) 0.0241(4) Uani 1 1 d . . .
H27 H 0.5600 1.0057 0.3500 0.029 Uiso 1 1 calc R A .
C28 C 0.4463(2) 0.83471(17) 0.32489(12) 0.0203(4) Uani 1 1 d . A .
H28 H 0.5106 0.8104 0.2922 0.024 Uiso 1 1 calc R . .
C29 C 0.4185(3) 1.11691(17) 0.44785(14) 0.0295(5) Uani 1 1 d . . .
H29A H 0.3288 1.1344 0.4323 0.044 Uiso 1 1 calc R A .
H29B H 0.5043 1.1618 0.4299 0.044 Uiso 1 1 calc R . .
H29C H 0.4435 1.1367 0.5067 0.044 Uiso 1 1 calc R . .
C30 C 0.0908(2) 0.29898(16) 0.07271(11) 0.0194(4) Uani 1 1 d . . .
C31 C -0.0132(2) 0.34754(18) 0.10394(12) 0.0222(4) Uani 1 1 d . A .
C32 C 0.0384(3) 0.46488(19) 0.10855(12) 0.0257(4) Uani 1 1 d . . .
C33 C 0.1757(3) 0.48952(18) 0.08068(12) 0.0251(4) Uani 1 1 d . A .
C34 C 0.2076(2) 0.38678(18) 0.05781(11) 0.0214(4) Uani 1 1 d . A .
C35 C 0.0805(3) 0.17718(17) 0.05749(14) 0.0283(5) Uani 1 1 d . A .
H35A H 0.0213 0.1300 0.0028 0.042 Uiso 1 1 calc R . .
H35B H 0.0306 0.1474 0.0970 0.042 Uiso 1 1 calc R . .
H35C H 0.1828 0.1745 0.0627 0.042 Uiso 1 1 calc R . .
C36 C -0.1526(2) 0.2866(2) 0.12950(14) 0.0341(5) Uani 1 1 d . . .
H36A H -0.2411 0.2589 0.0852 0.051 Uiso 1 1 calc R A .
H36B H -0.1672 0.3398 0.1769 0.051 Uiso 1 1 calc R . .
H36C H -0.1408 0.2211 0.1432 0.051 Uiso 1 1 calc R . .
C37 C -0.0452(3) 0.5463(2) 0.12894(15) 0.0414(6) Uani 1 1 d . A .
H37A H -0.0939 0.5516 0.0790 0.062 Uiso 1 1 calc R . .
H37B H 0.0266 0.6225 0.1628 0.062 Uiso 1 1 calc R . .
H37C H -0.1226 0.5177 0.1583 0.062 Uiso 1 1 calc R . .
C38 C 0.2652(3) 0.6044(2) 0.07477(15) 0.0385(6) Uani 1 1 d . . .
H38A H 0.3571 0.6010 0.0555 0.058 Uiso 1 1 calc R A .
H38B H 0.2935 0.6633 0.1281 0.058 Uiso 1 1 calc R . .
H38C H 0.2033 0.6237 0.0368 0.058 Uiso 1 1 calc R . .
C39 C 0.3372(3) 0.3707(2) 0.02099(13) 0.0297(5) Uani 1 1 d . . .
H39A H 0.3043 0.3403 -0.0380 0.045 Uiso 1 1 calc R A .
H39B H 0.3707 0.3164 0.0401 0.045 Uiso 1 1 calc R . .
H39C H 0.4215 0.4448 0.0368 0.045 Uiso 1 1 calc R . .
C71 C 0.1772(6) 0.8998(4) 0.1648(3) 0.1007(17) Uani 1 1 d D . .
H71A H 0.1788 0.8278 0.1717 0.151 Uiso 1 1 calc R . .
H71B H 0.0750 0.8879 0.1378 0.151 Uiso 1 1 calc R . .
H71C H 0.2053 0.9594 0.2178 0.151 Uiso 1 1 calc R . .
C72 C 0.2891(5) 0.9372(5) 0.1140(3) 0.121(2) Uani 1 1 d D . .
H72A H 0.2464 0.8877 0.0569 0.145 Uiso 1 1 calc R . .
H72B H 0.3033 1.0172 0.1169 0.145 Uiso 1 1 calc R . .
C73 C 0.4408(5) 0.9310(4) 0.1405(2) 0.0882(14) Uani 1 1 d D . .
H73A H 0.4843 0.9839 0.1966 0.106 Uiso 1 1 calc R . .
H73B H 0.4238 0.8521 0.1415 0.106 Uiso 1 1 calc R . .
C74 C 0.5556(5) 0.9589(6) 0.0915(3) 0.149(3) Uani 1 1 d D . .
H74A H 0.5708 1.0367 0.0887 0.179 Uiso 1 1 calc R . .
H74B H 0.5145 0.9040 0.0358 0.179 Uiso 1 1 calc R . .
C75 C 0.7081(5) 0.9557(3) 0.1216(3) 0.0840(13) Uani 1 1 d D . .
H75A H 0.7534 1.0131 0.1755 0.126 Uiso 1 1 calc R . .
H75B H 0.7749 0.9730 0.0845 0.126 Uiso 1 1 calc R . .
H75C H 0.6953 0.8791 0.1246 0.126 Uiso 1 1 calc R . .
N1 N 0.38217(18) 0.35106(14) 0.19692(10) 0.0195(3) Uani 1 1 d . A .
N2 N 0.18424(18) 0.32017(14) 0.25547(10) 0.0186(3) Uani 1 1 d . A .
N3 N 0.39327(17) 0.58146(13) 0.27295(9) 0.0161(3) Uani 1 1 d . . .
Ti Ti 0.22649(4) 0.44587(3) 0.198812(19) 0.01491(9) Uani 1 1 d . A .
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'
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
N1 C1A C2A 104.50(19) . . ?
N1 C1A H1A1 110.9 . . ?
C2A C1A H1A1 110.9 . . ?
N1 C1A H1A2 110.9 . . ?
C2A C1A H1A2 110.9 . . ?
H1A1 C1A H1A2 108.9 . . ?
C3A C2A C1A 104.8(2) . . ?
C3A C2A H2A1 110.8 . . ?
C1A C2A H2A1 110.8 . . ?
C3A C2A H2A2 110.8 . . ?
C1A C2A H2A2 110.8 . . ?
H2A1 C2A H2A2 108.9 . . ?
C2A C3A C4 100.45(19) . . ?
C2A C3A H3A1 111.7 . . ?
C4 C3A H3A1 111.7 . . ?
C2A C3A H3A2 111.7 . . ?
C4 C3A H3A2 111.7 . . ?
H3A1 C3A H3A2 109.5 . . ?
H2B1 C2B H2B2 109.2 . . ?
N1 C4 N2 114.13(17) . . ?
N1 C4 C3A 113.98(17) . . ?
N2 C4 C3A 131.49(18) . . ?
N1 C4 Ti 60.34(10) . . ?
N2 C4 Ti 55.68(9) . . ?
C3A C4 Ti 160.16(15) . . ?
C6 C5 C10 119.01(18) . . ?
C6 C5 N2 119.29(17) . . ?
C10 C5 N2 121.64(18) . . ?
C7 C6 C5 120.68(19) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 119.18(19) . . ?
C6 C7 C11 120.39(19) . . ?
C8 C7 C11 120.42(18) . . ?
C9 C8 C7 121.24(19) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 119.1(2) . . ?
C8 C9 C12 120.7(2) . . ?
C10 C9 C12 120.2(2) . . ?
C9 C10 C5 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C5 C10 H10 119.6 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 N3 119.41(16) . . ?
C18 C13 C14 119.90(16) . . ?
N3 C13 C14 120.65(16) . . ?
C15 C14 C13 119.00(17) . . ?
C15 C14 C20 120.03(17) . . ?
C13 C14 C20 120.96(16) . . ?
C16 C15 C14 121.16(18) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 119.78(19) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C16 C17 C18 120.94(18) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C17 C18 C13 119.20(17) . . ?
C17 C18 C19 120.02(17) . . ?
C13 C18 C19 120.77(16) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 Ti 86.40(12) . . ?
C22 C21 H21 136.8 . . ?
Ti C21 H21 136.8 . . ?
C21 C22 N3 112.84(16) . . ?
C21 C22 C23 125.76(17) . . ?
N3 C22 C23 120.70(15) . . ?
C28 C23 C24 117.86(17) . . ?
C28 C23 C22 123.29(17) . . ?
C24 C23 C22 118.85(16) . . ?
C25 C24 C23 121.24(18) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 121.05(19) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C27 C26 C25 117.81(18) . . ?
C27 C26 C29 121.79(19) . . ?
C25 C26 C29 120.39(19) . . ?
C28 C27 C26 121.36(18) . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C27 C28 C23 120.67(18) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C34 107.60(18) . . ?
C31 C30 C35 126.55(18) . . ?
C34 C30 C35 125.86(18) . . ?
C31 C30 Ti 73.29(11) . . ?
C34 C30 Ti 71.21(11) . . ?
C35 C30 Ti 121.26(13) . . ?
C30 C31 C32 108.45(18) . . ?
C30 C31 C36 125.9(2) . . ?
C32 C31 C36 125.6(2) . . ?
C30 C31 Ti 72.46(11) . . ?
C32 C31 Ti 71.93(11) . . ?
C36 C31 Ti 120.63(14) . . ?
C33 C32 C31 107.94(18) . . ?
C33 C32 C37 124.7(2) . . ?
C31 C32 C37 126.9(2) . . ?
C33 C32 Ti 71.08(11) . . ?
C31 C32 Ti 73.57(11) . . ?
C37 C32 Ti 126.76(14) . . ?
C32 C33 C34 107.81(18) . . ?
C32 C33 C38 124.5(2) . . ?
C34 C33 C38 127.7(2) . . ?
C32 C33 Ti 74.07(11) . . ?
C34 C33 Ti 72.94(11) . . ?
C38 C33 Ti 120.38(14) . . ?
C33 C34 C30 108.19(18) . . ?
C33 C34 C39 126.56(19) . . ?
C30 C34 C39 125.20(19) . . ?
C33 C34 Ti 71.89(11) . . ?
C30 C34 Ti 73.95(11) . . ?
C39 C34 Ti 122.00(14) . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C73 C72 C71 112.9(4) . . ?
C73 C72 H72A 109.0 . . ?
C71 C72 H72A 109.0 . . ?
C73 C72 H72B 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C74 C73 C72 117.2(4) . . ?
C74 C73 H73A 108.0 . . ?
C72 C73 H73A 108.0 . . ?
C74 C73 H73B 108.0 . . ?
C72 C73 H73B 108.0 . . ?
H73A C73 H73B 107.2 . . ?
C73 C74 C75 115.6(4) . . ?
C73 C74 H74A 108.4 . . ?
C75 C74 H74A 108.4 . . ?
C73 C74 H74B 108.4 . . ?
C75 C74 H74B 108.4 . . ?
H74A C74 H74B 107.4 . . ?
C74 C75 H75A 109.5 . . ?
C74 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C74 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C4 N1 C1A 109.51(16) . . ?
C4 N1 Ti 88.59(12) . . ?
C1A N1 Ti 151.13(14) . . ?
C4 N2 C5 123.51(16) . . ?
C4 N2 Ti 92.51(11) . . ?
C5 N2 Ti 142.70(13) . . ?
C13 N3 C22 122.11(15) . . ?
C13 N3 Ti 143.59(13) . . ?
C22 N3 Ti 88.05(10) . . ?
N3 Ti C21 70.34(7) . . ?
N3 Ti N2 106.54(7) . . ?
C21 Ti N2 94.24(7) . . ?
N3 Ti N1 87.50(7) . . ?
C21 Ti N1 142.00(7) . . ?
N2 Ti N1 62.15(6) . . ?
N3 Ti C33 106.17(7) . . ?
C21 Ti C33 101.08(8) . . ?
N2 Ti C33 146.95(7) . . ?
N1 Ti C33 114.87(7) . . ?
N3 Ti C34 122.30(7) . . ?
C21 Ti C34 134.41(7) . . ?
N2 Ti C34 118.29(7) . . ?
N1 Ti C34 83.46(7) . . ?
C33 Ti C34 35.17(7) . . ?
N3 Ti C32 120.99(7) . . ?
C21 Ti C32 77.83(7) . . ?
N2 Ti C32 124.51(7) . . ?
N1 Ti C32 139.73(7) . . ?
C33 Ti C32 34.85(8) . . ?
C34 Ti C32 57.83(7) . . ?
N3 Ti C30 156.64(7) . . ?
C21 Ti C30 126.71(7) . . ?
N2 Ti C30 89.23(7) . . ?
N1 Ti C30 84.81(7) . . ?
C33 Ti C30 58.16(7) . . ?
C34 Ti C30 34.84(7) . . ?
C32 Ti C30 57.52(7) . . ?
N3 Ti C31 154.67(7) . . ?
C21 Ti C31 92.47(7) . . ?
N2 Ti C31 92.78(7) . . ?
N1 Ti C31 116.46(7) . . ?
C33 Ti C31 57.74(7) . . ?
C34 Ti C31 57.42(7) . . ?
C32 Ti C31 34.50(7) . . ?
C30 Ti C31 34.25(7) . . ?
N3 Ti C4 93.19(7) . . ?
C21 Ti C4 117.40(7) . . ?
N2 Ti C4 31.81(6) . . ?
N1 Ti C4 31.07(6) . . ?
C33 Ti C4 141.00(7) . . ?
C34 Ti C4 105.99(7) . . ?
C32 Ti C4 145.81(7) . . ?
C30 Ti C4 91.52(7) . . ?
C31 Ti C4 111.52(7) . . ?
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
C1A N1 1.465(2) . ?
C1A C2A 1.533(4) . ?
C1A H1A1 0.9900 . ?
C1A H1A2 0.9900 . ?
C2A C3A 1.512(4) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
C3A C4 1.513(3) . ?
C3A H3A1 0.9900 . ?
C3A H3A2 0.9900 . ?
C2B H2B1 0.9900 . ?
C2B H2B2 0.9900 . ?
C4 N1 1.308(2) . ?
C4 N2 1.337(2) . ?
C4 Ti 2.534(2) . ?
C5 C6 1.397(3) . ?
C5 C10 1.400(3) . ?
C5 N2 1.409(2) . ?
C6 C7 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(3) . ?
C7 C11 1.509(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 C12 1.511(3) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.405(2) . ?
C13 N3 1.409(2) . ?
C13 C14 1.413(3) . ?
C14 C15 1.389(3) . ?
C14 C20 1.500(3) . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.504(3) . ?
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 C22 1.350(3) . ?
C21 Ti 2.0506(19) . ?
C21 H21 0.9500 . ?
C22 N3 1.424(2) . ?
C22 C23 1.487(3) . ?
C23 C28 1.390(3) . ?
C23 C24 1.398(3) . ?
C24 C25 1.378(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.389(3) . ?
C26 C29 1.510(3) . ?
C27 C28 1.389(3) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.413(3) . ?
C30 C34 1.423(3) . ?
C30 C35 1.498(3) . ?
C30 Ti 2.3943(19) . ?
C31 C32 1.420(3) . ?
C31 C36 1.499(3) . ?
C31 Ti 2.405(2) . ?
C32 C33 1.416(3) . ?
C32 C37 1.504(3) . ?
C32 Ti 2.384(2) . ?
C33 C34 1.421(3) . ?
C33 C38 1.502(3) . ?
C33 Ti 2.345(2) . ?
C34 C39 1.498(3) . ?
C34 Ti 2.359(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
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 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C71 C72 1.511(4) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.503(4) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.480(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.508(4) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
N1 Ti 2.2029(16) . ?
N2 Ti 2.0950(16) . ?
N3 Ti 1.9595(16) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1A C2A C3A 24.7(4) . . . . ?
C1A C2A C3A C4 -24.3(3) . . . . ?
C2A C3A C4 N1 17.1(3) . . . . ?
C2A C3A C4 N2 -155.1(3) . . . . ?
C2A C3A C4 Ti -51.6(5) . . . . ?
C10 C5 C6 C7 0.4(3) . . . . ?
N2 C5 C6 C7 177.63(18) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C5 C6 C7 C11 178.91(19) . . . . ?
C6 C7 C8 C9 -0.1(3) . . . . ?
C11 C7 C8 C9 -178.9(2) . . . . ?
C7 C8 C9 C10 -0.4(3) . . . . ?
C7 C8 C9 C12 -179.1(2) . . . . ?
C8 C9 C10 C5 0.9(3) . . . . ?
C12 C9 C10 C5 179.6(2) . . . . ?
C6 C5 C10 C9 -0.9(3) . . . . ?
N2 C5 C10 C9 -178.1(2) . . . . ?
C18 C13 C14 C15 1.2(3) . . . . ?
N3 C13 C14 C15 178.93(17) . . . . ?
C18 C13 C14 C20 -177.30(17) . . . . ?
N3 C13 C14 C20 0.4(3) . . . . ?
C13 C14 C15 C16 -0.2(3) . . . . ?
C20 C14 C15 C16 178.33(19) . . . . ?
C14 C15 C16 C17 -0.7(3) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C16 C17 C18 C13 0.5(3) . . . . ?
C16 C17 C18 C19 179.01(19) . . . . ?
N3 C13 C18 C17 -179.08(17) . . . . ?
C14 C13 C18 C17 -1.4(3) . . . . ?
N3 C13 C18 C19 2.4(3) . . . . ?
C14 C13 C18 C19 -179.89(17) . . . . ?
Ti C21 C22 N3 -13.83(14) . . . . ?
Ti C21 C22 C23 156.59(16) . . . . ?
C21 C22 C23 C28 -146.9(2) . . . . ?
N3 C22 C23 C28 22.8(3) . . . . ?
C21 C22 C23 C24 32.3(3) . . . . ?
N3 C22 C23 C24 -157.94(16) . . . . ?
C28 C23 C24 C25 0.8(3) . . . . ?
C22 C23 C24 C25 -178.45(18) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C24 C25 C26 C29 -179.53(19) . . . . ?
C25 C26 C27 C28 0.4(3) . . . . ?
C29 C26 C27 C28 179.05(19) . . . . ?
C26 C27 C28 C23 0.7(3) . . . . ?
C24 C23 C28 C27 -1.3(3) . . . . ?
C22 C23 C28 C27 177.96(18) . . . . ?
C34 C30 C31 C32 0.0(2) . . . . ?
C35 C30 C31 C32 -179.77(19) . . . . ?
Ti C30 C31 C32 63.36(14) . . . . ?
C34 C30 C31 C36 -178.91(19) . . . . ?
C35 C30 C31 C36 1.3(3) . . . . ?
Ti C30 C31 C36 -115.5(2) . . . . ?
C34 C30 C31 Ti -63.38(13) . . . . ?
C35 C30 C31 Ti 116.9(2) . . . . ?
C30 C31 C32 C33 -0.5(2) . . . . ?
C36 C31 C32 C33 178.39(19) . . . . ?
Ti C31 C32 C33 63.21(14) . . . . ?
C30 C31 C32 C37 172.32(19) . . . . ?
C36 C31 C32 C37 -8.8(3) . . . . ?
Ti C31 C32 C37 -124.0(2) . . . . ?
C30 C31 C32 Ti -63.70(14) . . . . ?
C36 C31 C32 Ti 115.2(2) . . . . ?
C31 C32 C33 C34 0.8(2) . . . . ?
C37 C32 C33 C34 -172.19(19) . . . . ?
Ti C32 C33 C34 65.66(13) . . . . ?
C31 C32 C33 C38 178.93(19) . . . . ?
C37 C32 C33 C38 5.9(3) . . . . ?
Ti C32 C33 C38 -116.2(2) . . . . ?
C31 C32 C33 Ti -64.84(14) . . . . ?
C37 C32 C33 Ti 122.2(2) . . . . ?
C32 C33 C34 C30 -0.8(2) . . . . ?
C38 C33 C34 C30 -178.9(2) . . . . ?
Ti C33 C34 C30 65.57(13) . . . . ?
C32 C33 C34 C39 176.74(19) . . . . ?
C38 C33 C34 C39 -1.3(3) . . . . ?
Ti C33 C34 C39 -116.9(2) . . . . ?
C32 C33 C34 Ti -66.41(14) . . . . ?
C38 C33 C34 Ti 115.6(2) . . . . ?
C31 C30 C34 C33 0.5(2) . . . . ?
C35 C30 C34 C33 -179.72(18) . . . . ?
Ti C30 C34 C33 -64.22(13) . . . . ?
C31 C30 C34 C39 -177.08(18) . . . . ?
C35 C30 C34 C39 2.7(3) . . . . ?
Ti C30 C34 C39 118.16(19) . . . . ?
C31 C30 C34 Ti 64.75(13) . . . . ?
C35 C30 C34 Ti -115.50(19) . . . . ?
C71 C72 C73 C74 176.3(5) . . . . ?
C72 C73 C74 C75 177.9(5) . . . . ?
N2 C4 N1 C1A 171.98(17) . . . . ?
C3A C4 N1 C1A -1.7(2) . . . . ?
Ti C4 N1 C1A 157.01(17) . . . . ?
N2 C4 N1 Ti 14.97(17) . . . . ?
C3A C4 N1 Ti -158.66(16) . . . . ?
C2A C1A N1 C4 -14.6(3) . . . . ?
C2A C1A N1 Ti 111.5(3) . . . . ?
N1 C4 N2 C5 174.48(17) . . . . ?
C3A C4 N2 C5 -13.3(3) . . . . ?
Ti C4 N2 C5 -169.8(2) . . . . ?
N1 C4 N2 Ti -15.77(18) . . . . ?
C3A C4 N2 Ti 156.5(2) . . . . ?
C6 C5 N2 C4 138.2(2) . . . . ?
C10 C5 N2 C4 -44.6(3) . . . . ?
C6 C5 N2 Ti -24.8(3) . . . . ?
C10 C5 N2 Ti 152.41(18) . . . . ?
C18 C13 N3 C22 -129.64(18) . . . . ?
C14 C13 N3 C22 52.7(2) . . . . ?
C18 C13 N3 Ti 88.8(2) . . . . ?
C14 C13 N3 Ti -88.9(2) . . . . ?
C21 C22 N3 C13 -143.87(17) . . . . ?
C23 C22 N3 C13 45.2(2) . . . . ?
C21 C22 N3 Ti 14.46(15) . . . . ?
C23 C22 N3 Ti -156.50(14) . . . . ?
C13 N3 Ti C21 138.9(2) . . . . ?
C22 N3 Ti C21 -9.26(10) . . . . ?
C13 N3 Ti N2 50.3(2) . . . . ?
C22 N3 Ti N2 -97.87(10) . . . . ?
C13 N3 Ti N1 -9.6(2) . . . . ?
C22 N3 Ti N1 -157.81(10) . . . . ?
C13 N3 Ti C33 -124.8(2) . . . . ?
C22 N3 Ti C33 86.99(11) . . . . ?
C13 N3 Ti C34 -90.3(2) . . . . ?
C22 N3 Ti C34 121.54(10) . . . . ?
C13 N3 Ti C32 -159.45(19) . . . . ?
C22 N3 Ti C32 52.34(12) . . . . ?
C13 N3 Ti C30 -80.4(3) . . . . ?
C22 N3 Ti C30 131.42(16) . . . . ?
C13 N3 Ti C31 -171.43(18) . . . . ?
C22 N3 Ti C31 40.36(19) . . . . ?
C13 N3 Ti C4 20.9(2) . . . . ?
C22 N3 Ti C4 -127.26(10) . . . . ?
C22 C21 Ti N3 9.79(10) . . . . ?
C22 C21 Ti N2 115.85(11) . . . . ?
C22 C21 Ti N1 67.61(16) . . . . ?
C22 C21 Ti C33 -93.59(12) . . . . ?
C22 C21 Ti C34 -106.60(13) . . . . ?
C22 C21 Ti C32 -119.73(12) . . . . ?
C22 C21 Ti C30 -151.95(11) . . . . ?
C22 C21 Ti C31 -151.18(12) . . . . ?
C22 C21 Ti C4 92.98(12) . . . . ?
C4 N2 Ti N3 -68.38(12) . . . . ?
C5 N2 Ti N3 97.5(2) . . . . ?
C4 N2 Ti C21 -139.12(12) . . . . ?
C5 N2 Ti C21 26.7(2) . . . . ?
C4 N2 Ti N1 9.59(11) . . . . ?
C5 N2 Ti N1 175.4(2) . . . . ?
C4 N2 Ti C33 103.05(16) . . . . ?
C5 N2 Ti C33 -91.1(2) . . . . ?
C4 N2 Ti C34 74.08(13) . . . . ?
C5 N2 Ti C34 -120.1(2) . . . . ?
C4 N2 Ti C32 142.75(12) . . . . ?
C5 N2 Ti C32 -51.4(2) . . . . ?
C4 N2 Ti C30 94.13(12) . . . . ?
C5 N2 Ti C30 -100.0(2) . . . . ?
C4 N2 Ti C31 128.20(12) . . . . ?
C5 N2 Ti C31 -66.0(2) . . . . ?
C5 N2 Ti C4 165.8(3) . . . . ?
C4 N1 Ti N3 100.41(12) . . . . ?
C1A N1 Ti N3 -29.9(3) . . . . ?
C4 N1 Ti C21 47.48(17) . . . . ?
C1A N1 Ti C21 -82.8(3) . . . . ?
C4 N1 Ti N2 -9.80(11) . . . . ?
C1A N1 Ti N2 -140.1(3) . . . . ?
C4 N1 Ti C33 -152.92(12) . . . . ?
C1A N1 Ti C33 76.8(3) . . . . ?
C4 N1 Ti C34 -136.67(12) . . . . ?
C1A N1 Ti C34 93.0(3) . . . . ?
C4 N1 Ti C32 -121.37(14) . . . . ?
C1A N1 Ti C32 108.3(3) . . . . ?
C4 N1 Ti C30 -101.67(12) . . . . ?
C1A N1 Ti C30 128.0(3) . . . . ?
C4 N1 Ti C31 -88.16(13) . . . . ?
C1A N1 Ti C31 141.5(3) . . . . ?
C1A N1 Ti C4 -130.3(3) . . . . ?
C32 C33 Ti N3 -121.46(12) . . . . ?
C34 C33 Ti N3 123.68(12) . . . . ?
C38 C33 Ti N3 -0.5(2) . . . . ?
C32 C33 Ti C21 -48.92(13) . . . . ?
C34 C33 Ti C21 -163.78(12) . . . . ?
C38 C33 Ti C21 72.1(2) . . . . ?
C32 C33 Ti N2 67.10(18) . . . . ?
C34 C33 Ti N2 -47.76(19) . . . . ?
C38 C33 Ti N2 -171.91(16) . . . . ?
C32 C33 Ti N1 143.71(12) . . . . ?
C34 C33 Ti N1 28.85(14) . . . . ?
C38 C33 Ti N1 -95.30(19) . . . . ?
C32 C33 Ti C34 114.86(18) . . . . ?
C38 C33 Ti C34 -124.2(2) . . . . ?
C34 C33 Ti C32 -114.86(18) . . . . ?
C38 C33 Ti C32 121.0(2) . . . . ?
C32 C33 Ti C30 77.61(13) . . . . ?
C34 C33 Ti C30 -37.24(11) . . . . ?
C38 C33 Ti C30 -161.4(2) . . . . ?
C32 C33 Ti C31 36.96(12) . . . . ?
C34 C33 Ti C31 -77.89(13) . . . . ?
C38 C33 Ti C31 158.0(2) . . . . ?
C32 C33 Ti C4 121.79(14) . . . . ?
C34 C33 Ti C4 6.93(18) . . . . ?
C38 C33 Ti C4 -117.23(19) . . . . ?
C33 C34 Ti N3 -71.01(14) . . . . ?
C30 C34 Ti N3 173.16(11) . . . . ?
C39 C34 Ti N3 51.31(19) . . . . ?
C33 C34 Ti C21 22.56(17) . . . . ?
C30 C34 Ti C21 -93.27(14) . . . . ?
C39 C34 Ti C21 144.89(16) . . . . ?
C33 C34 Ti N2 152.71(12) . . . . ?
C30 C34 Ti N2 36.87(14) . . . . ?
C39 C34 Ti N2 -84.97(18) . . . . ?
C33 C34 Ti N1 -153.86(13) . . . . ?
C30 C34 Ti N1 90.31(12) . . . . ?
C39 C34 Ti N1 -31.53(17) . . . . ?
C30 C34 Ti C33 -115.83(18) . . . . ?
C39 C34 Ti C33 122.3(2) . . . . ?
C33 C34 Ti C32 37.77(12) . . . . ?
C30 C34 Ti C32 -78.06(13) . . . . ?
C39 C34 Ti C32 160.1(2) . . . . ?
C33 C34 Ti C30 115.83(17) . . . . ?
C39 C34 Ti C30 -121.8(2) . . . . ?
C33 C34 Ti C31 78.88(13) . . . . ?
C30 C34 Ti C31 -36.95(11) . . . . ?
C39 C34 Ti C31 -158.8(2) . . . . ?
C33 C34 Ti C4 -175.47(12) . . . . ?
C30 C34 Ti C4 68.70(12) . . . . ?
C39 C34 Ti C4 -53.15(18) . . . . ?
C33 C32 Ti N3 72.88(14) . . . . ?
C31 C32 Ti N3 -170.98(11) . . . . ?
C37 C32 Ti N3 -46.8(2) . . . . ?
C33 C32 Ti C21 130.82(13) . . . . ?
C31 C32 Ti C21 -113.05(13) . . . . ?
C37 C32 Ti C21 11.1(2) . . . . ?
C33 C32 Ti N2 -142.43(12) . . . . ?
C31 C32 Ti N2 -26.29(15) . . . . ?
C37 C32 Ti N2 97.9(2) . . . . ?
C33 C32 Ti N1 -56.18(17) . . . . ?
C31 C32 Ti N1 59.96(17) . . . . ?
C37 C32 Ti N1 -175.90(18) . . . . ?
C31 C32 Ti C33 116.14(17) . . . . ?
C37 C32 Ti C33 -119.7(3) . . . . ?
C33 C32 Ti C34 -38.13(12) . . . . ?
C31 C32 Ti C34 78.00(13) . . . . ?
C37 C32 Ti C34 -157.9(2) . . . . ?
C33 C32 Ti C30 -79.63(13) . . . . ?
C31 C32 Ti C30 36.51(11) . . . . ?
C37 C32 Ti C30 160.7(2) . . . . ?
C33 C32 Ti C31 -116.14(17) . . . . ?
C37 C32 Ti C31 124.1(3) . . . . ?
C33 C32 Ti C4 -107.83(16) . . . . ?
C31 C32 Ti C4 8.31(19) . . . . ?
C37 C32 Ti C4 132.5(2) . . . . ?
C31 C30 Ti N3 -130.53(17) . . . . ?
C34 C30 Ti N3 -14.7(2) . . . . ?
C35 C30 Ti N3 106.4(2) . . . . ?
C31 C30 Ti C21 1.37(15) . . . . ?
C34 C30 Ti C21 117.19(13) . . . . ?
C35 C30 Ti C21 -121.66(16) . . . . ?
C31 C30 Ti N2 96.08(12) . . . . ?
C34 C30 Ti N2 -148.10(12) . . . . ?
C35 C30 Ti N2 -26.95(16) . . . . ?
C31 C30 Ti N1 158.18(12) . . . . ?
C34 C30 Ti N1 -86.00(12) . . . . ?
C35 C30 Ti N1 35.15(16) . . . . ?
C31 C30 Ti C33 -78.21(13) . . . . ?
C34 C30 Ti C33 37.61(12) . . . . ?
C35 C30 Ti C33 158.76(19) . . . . ?
C31 C30 Ti C34 -115.82(17) . . . . ?
C35 C30 Ti C34 121.1(2) . . . . ?
C31 C30 Ti C32 -36.79(12) . . . . ?
C34 C30 Ti C32 79.03(13) . . . . ?
C35 C30 Ti C32 -159.82(19) . . . . ?
C34 C30 Ti C31 115.82(17) . . . . ?
C35 C30 Ti C31 -123.0(2) . . . . ?
C31 C30 Ti C4 127.81(12) . . . . ?
C34 C30 Ti C4 -116.37(12) . . . . ?
C35 C30 Ti C4 4.78(16) . . . . ?
C30 C31 Ti N3 135.21(16) . . . . ?
C32 C31 Ti N3 18.3(2) . . . . ?
C36 C31 Ti N3 -102.9(2) . . . . ?
C30 C31 Ti C21 -178.90(12) . . . . ?
C32 C31 Ti C21 64.20(13) . . . . ?
C36 C31 Ti C21 -57.01(18) . . . . ?
C30 C31 Ti N2 -84.54(12) . . . . ?
C32 C31 Ti N2 158.57(12) . . . . ?
C36 C31 Ti N2 37.36(18) . . . . ?
C30 C31 Ti N1 -24.42(13) . . . . ?
C32 C31 Ti N1 -141.32(12) . . . . ?
C36 C31 Ti N1 97.47(17) . . . . ?
C30 C31 Ti C33 79.55(13) . . . . ?
C32 C31 Ti C33 -37.34(12) . . . . ?
C36 C31 Ti C33 -158.6(2) . . . . ?
C30 C31 Ti C34 37.61(11) . . . . ?
C32 C31 Ti C34 -79.29(13) . . . . ?
C36 C31 Ti C34 159.5(2) . . . . ?
C30 C31 Ti C32 116.89(17) . . . . ?
C36 C31 Ti C32 -121.2(2) . . . . ?
C32 C31 Ti C30 -116.89(17) . . . . ?
C36 C31 Ti C30 121.9(2) . . . . ?
C30 C31 Ti C4 -58.10(13) . . . . ?
C32 C31 Ti C4 -174.99(12) . . . . ?
C36 C31 Ti C4 63.80(18) . . . . ?
N1 C4 Ti N3 -79.78(12) . . . . ?
N2 C4 Ti N3 116.81(12) . . . . ?
C3A C4 Ti N3 -1.3(4) . . . . ?
N1 C4 Ti C21 -149.26(12) . . . . ?
N2 C4 Ti C21 47.32(14) . . . . ?
C3A C4 Ti C21 -70.8(4) . . . . ?
N1 C4 Ti N2 163.42(19) . . . . ?
C3A C4 Ti N2 -118.1(5) . . . . ?
N2 C4 Ti N1 -163.42(19) . . . . ?
C3A C4 Ti N1 78.4(4) . . . . ?
N1 C4 Ti C33 41.02(17) . . . . ?
N2 C4 Ti C33 -122.40(14) . . . . ?
C3A C4 Ti C33 119.5(4) . . . . ?
N1 C4 Ti C34 45.16(13) . . . . ?
N2 C4 Ti C34 -118.25(12) . . . . ?
C3A C4 Ti C34 123.6(4) . . . . ?
N1 C4 Ti C32 100.83(16) . . . . ?
N2 C4 Ti C32 -62.58(17) . . . . ?
C3A C4 Ti C32 179.3(4) . . . . ?
N1 C4 Ti C30 77.33(12) . . . . ?
N2 C4 Ti C30 -86.09(12) . . . . ?
C3A C4 Ti C30 155.8(4) . . . . ?
N1 C4 Ti C31 105.88(12) . . . . ?
N2 C4 Ti C31 -57.54(13) . . . . ?
C3A C4 Ti C31 -175.7(4) . . . . ?
