#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:05:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179230 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/50/4315005.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_4315005
loop_
_publ_author_name
'Kensha Marie Clark'
'Joseph W. Ziller'
'Alan F. Heyduk'
_publ_section_title
;
 Steric Control of Coordination Geometry in Titanium-Imido Complexes of
 N,N'-bis(arylimino)acenaphthylene Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2222
_journal_page_last               2231
_journal_paper_doi               10.1021/ic902101z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C36 H41 Cl6 N3 Ti'
_chemical_formula_weight         776.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 105.631(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7937(14)
_cell_length_b                   12.3268(16)
_cell_length_c                   15.0167(19)
_cell_measurement_temperature    158(2)
_cell_volume                     1924.1(4)
_computing_cell_refinement       'Bruker SMART/SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11717
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.41
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  0.9064
_exptl_absorpt_correction_T_min  0.8561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         7061
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0672P)²+2.2687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1299
_refine_ls_wR_factor_ref         0.1421
_reflns_number_gt                5845
_reflns_number_total             7061
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902101z_si_001_2.cif
_cod_data_source_block           afh98
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4315005
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.82056(7) 0.51120(6) 0.70492(5) 0.01900(18) Uani 1 1 d . . .
Cl1 Cl 0.84146(12) 0.67421(9) 0.63300(8) 0.0284(3) Uani 1 1 d . . .
Cl2 Cl 0.76297(13) 0.58595(10) 0.83104(8) 0.0333(3) Uani 1 1 d . . .
N1 N 0.9714(3) 0.4363(3) 0.6456(2) 0.0187(8) Uani 1 1 d . . .
N2 N 0.9216(3) 0.3834(3) 0.8065(2) 0.0184(8) Uani 1 1 d . . .
N3 N 0.6879(4) 0.4478(3) 0.6403(3) 0.0255(9) Uani 1 1 d . . .
C1 C 1.0276(4) 0.3518(4) 0.6883(3) 0.0196(9) Uani 1 1 d . . .
C2 C 1.1224(4) 0.2749(4) 0.6730(3) 0.0205(9) Uani 1 1 d . . .
C3 C 1.1782(4) 0.2523(4) 0.6026(3) 0.0215(9) Uani 1 1 d . . .
H3A H 1.1556 0.2932 0.5469 0.026 Uiso 1 1 calc R . .
C4 C 1.2686(5) 0.1685(4) 0.6141(3) 0.0284(10) Uani 1 1 d . . .
H4A H 1.3055 0.1528 0.5648 0.034 Uiso 1 1 calc R . .
C5 C 1.3062(4) 0.1080(4) 0.6934(3) 0.0261(10) Uani 1 1 d . . .
H5A H 1.3695 0.0531 0.6989 0.031 Uiso 1 1 calc R . .
C6 C 1.2501(4) 0.1276(4) 0.7679(3) 0.0240(10) Uani 1 1 d . . .
C7 C 1.2764(5) 0.0709(4) 0.8532(3) 0.0283(11) Uani 1 1 d . . .
H7A H 1.3386 0.0144 0.8657 0.034 Uiso 1 1 calc R . .
C8 C 1.2120(5) 0.0973(4) 0.9178(3) 0.0288(11) Uani 1 1 d . . .
H8A H 1.2316 0.0580 0.9743 0.035 Uiso 1 1 calc R . .
C9 C 1.1178(4) 0.1804(4) 0.9038(3) 0.0244(10) Uani 1 1 d . . .
H9A H 1.0751 0.1970 0.9498 0.029 Uiso 1 1 calc R . .
C10 C 1.0903(4) 0.2364(4) 0.8213(3) 0.0197(9) Uani 1 1 d . . .
C11 C 1.0042(4) 0.3252(4) 0.7802(3) 0.0188(9) Uani 1 1 d . . .
C12 C 1.1577(4) 0.2095(4) 0.7548(3) 0.0200(9) Uani 1 1 d . . .
C13 C 1.0159(4) 0.4740(4) 0.5669(3) 0.0184(9) Uani 1 1 d . . .
C14 C 0.9524(4) 0.4421(4) 0.4775(3) 0.0238(10) Uani 1 1 d . . .
C15 C 1.0014(5) 0.4789(5) 0.4059(3) 0.0317(12) Uani 1 1 d . . .
H15A H 0.9597 0.4584 0.3440 0.038 Uiso 1 1 calc R . .
C16 C 1.1106(5) 0.5452(4) 0.4231(3) 0.0305(12) Uani 1 1 d . . .
C17 C 1.1687(4) 0.5743(4) 0.5138(3) 0.0264(10) Uani 1 1 d . . .
H17A H 1.2427 0.6195 0.5262 0.032 Uiso 1 1 calc R . .
C18 C 1.1236(4) 0.5403(4) 0.5870(3) 0.0222(10) Uani 1 1 d . . .
C19 C 0.8400(5) 0.3664(5) 0.4586(3) 0.0353(13) Uani 1 1 d . . .
H19A H 0.8195 0.3492 0.5167 0.053 Uiso 1 1 calc R . .
H19B H 0.8615 0.2995 0.4308 0.053 Uiso 1 1 calc R . .
H19C H 0.7655 0.4010 0.4160 0.053 Uiso 1 1 calc R . .
C20 C 1.1606(6) 0.5839(7) 0.3441(4) 0.0529(18) Uani 1 1 d . . .
H20A H 1.2372 0.6288 0.3682 0.079 Uiso 1 1 calc R . .
H20B H 1.0941 0.6268 0.3012 0.079 Uiso 1 1 calc R . .
H20C H 1.1830 0.5212 0.3114 0.079 Uiso 1 1 calc R . .
C21 C 1.1904(5) 0.5728(5) 0.6852(3) 0.0335(12) Uani 1 1 d . . .
H21A H 1.2642 0.6193 0.6856 0.050 Uiso 1 1 calc R . .
H21B H 1.2203 0.5077 0.7222 0.050 Uiso 1 1 calc R . .
H21C H 1.1301 0.6125 0.7117 0.050 Uiso 1 1 calc R . .
C22 C 0.9081(4) 0.3628(4) 0.8975(3) 0.0212(9) Uani 1 1 d . . .
C23 C 0.8099(4) 0.2952(4) 0.9095(3) 0.0236(10) Uani 1 1 d . . .
C24 C 0.8013(5) 0.2778(4) 0.9992(3) 0.0272(11) Uani 1 1 d . . .
H24A H 0.7338 0.2336 1.0086 0.033 Uiso 1 1 calc R . .
C25 C 0.8885(5) 0.3230(4) 1.0753(3) 0.0303(12) Uani 1 1 d . . .
C26 C 0.9838(5) 0.3902(4) 1.0613(3) 0.0309(11) Uani 1 1 d . . .
H26A H 1.0433 0.4216 1.1133 0.037 Uiso 1 1 calc R . .
C27 C 0.9953(4) 0.4134(4) 0.9727(3) 0.0232(10) Uani 1 1 d . . .
C28 C 0.7181(5) 0.2425(5) 0.8276(3) 0.0314(11) Uani 1 1 d . . .
H28A H 0.6557 0.1987 0.8486 0.047 Uiso 1 1 calc R . .
H28B H 0.7662 0.1959 0.7958 0.047 Uiso 1 1 calc R . .
H28C H 0.6727 0.2987 0.7849 0.047 Uiso 1 1 calc R . .
C29 C 0.8760(7) 0.3007(6) 1.1720(4) 0.0504(16) Uani 1 1 d . . .
H29A H 0.9446 0.3387 1.2174 0.076 Uiso 1 1 calc R . .
H29B H 0.8831 0.2226 1.1842 0.076 Uiso 1 1 calc R . .
H29C H 0.7922 0.3266 1.1768 0.076 Uiso 1 1 calc R . .
C30 C 1.0970(5) 0.4891(5) 0.9579(4) 0.0361(12) Uani 1 1 d . . .
H30A H 1.0894 0.4953 0.8916 0.054 Uiso 1 1 calc R . .
H30B H 1.1823 0.4607 0.9897 0.054 Uiso 1 1 calc R . .
H30C H 1.0857 0.5608 0.9829 0.054 Uiso 1 1 calc R . .
C31 C 0.5564(4) 0.4213(4) 0.5883(3) 0.0276(11) Uani 1 1 d . . .
C32 C 0.4662(5) 0.4393(5) 0.6509(4) 0.0348(12) Uani 1 1 d . . .
H32A H 0.4913 0.3909 0.7045 0.052 Uiso 1 1 calc R . .
H32B H 0.3774 0.4237 0.6160 0.052 Uiso 1 1 calc R . .
H32C H 0.4726 0.5149 0.6720 0.052 Uiso 1 1 calc R . .
C33 C 0.5500(5) 0.3032(5) 0.5560(4) 0.0347(12) Uani 1 1 d . . .
H33A H 0.5757 0.2552 0.6099 0.052 Uiso 1 1 calc R . .
H33B H 0.6083 0.2928 0.5167 0.052 Uiso 1 1 calc R . .
H33C H 0.4618 0.2858 0.5206 0.052 Uiso 1 1 calc R . .
C34 C 0.5164(5) 0.4974(5) 0.5046(4) 0.0387(13) Uani 1 1 d . . .
H34A H 0.5732 0.4862 0.4644 0.058 Uiso 1 1 calc R . .
H34B H 0.5230 0.5729 0.5259 0.058 Uiso 1 1 calc R . .
H34C H 0.4274 0.4819 0.4700 0.058 Uiso 1 1 calc R . .
C35 C 0.4867(6) -0.0433(6) 0.0859(5) 0.0522(16) Uani 1 1 d . . .
H35A H 0.4547 -0.0340 0.1413 0.063 Uiso 1 1 calc R . .
H35B H 0.4113 -0.0570 0.0326 0.063 Uiso 1 1 calc R . .
Cl3 Cl 0.5850(2) -0.15476(19) 0.1019(2) 0.0887(8) Uani 1 1 d . . .
Cl4 Cl 0.55884(17) 0.07640(17) 0.06645(15) 0.0706(5) Uani 1 1 d . . .
C36 C 0.6168(8) -0.1746(7) 0.7736(10) 0.128(5) Uani 1 1 d . . .
H36A H 0.6487 -0.2216 0.8284 0.153 Uiso 1 1 calc R . .
H36B H 0.6720 -0.1873 0.7316 0.153 Uiso 1 1 calc R . .
Cl5 Cl 0.4621(2) -0.2120(2) 0.7181(2) 0.1106(10) Uani 1 1 d . . .
Cl6 Cl 0.6322(2) -0.04251(18) 0.8084(2) 0.0954(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ti1 N1 100.03(16) . . ?
N3 Ti1 N2 104.23(17) . . ?
N1 Ti1 N2 73.30(12) . . ?
N3 Ti1 Cl1 107.85(14) . . ?
N1 Ti1 Cl1 89.98(10) . . ?
N2 Ti1 Cl1 145.93(10) . . ?
N3 Ti1 Cl2 106.19(14) . . ?
N1 Ti1 Cl2 149.38(10) . . ?
N2 Ti1 Cl2 85.01(9) . . ?
Cl1 Ti1 Cl2 96.68(5) . . ?
C1 N1 C13 116.5(4) . . ?
C1 N1 Ti1 115.3(3) . . ?
C13 N1 Ti1 128.1(3) . . ?
C11 N2 C22 116.8(4) . . ?
C11 N2 Ti1 115.5(3) . . ?
C22 N2 Ti1 127.7(3) . . ?
C31 N3 Ti1 164.1(4) . . ?
N1 C1 C2 134.8(4) . . ?
N1 C1 C11 117.5(4) . . ?
C2 C1 C11 107.6(4) . . ?
C3 C2 C12 118.3(4) . . ?
C3 C2 C1 136.3(4) . . ?
C12 C2 C1 105.5(4) . . ?
C2 C3 C4 119.2(4) . . ?
C5 C4 C3 122.8(4) . . ?
C4 C5 C6 120.0(4) . . ?
C12 C6 C7 116.5(4) . . ?
C12 C6 C5 116.7(4) . . ?
C7 C6 C5 126.8(4) . . ?
C8 C7 C6 120.2(4) . . ?
C7 C8 C9 123.0(4) . . ?
C10 C9 C8 117.8(4) . . ?
C9 C10 C12 119.1(4) . . ?
C9 C10 C11 135.5(4) . . ?
C12 C10 C11 105.4(4) . . ?
N2 C11 C10 134.7(4) . . ?
N2 C11 C1 117.5(4) . . ?
C10 C11 C1 107.8(4) . . ?
C6 C12 C10 123.4(4) . . ?
C6 C12 C2 122.9(4) . . ?
C10 C12 C2 113.7(4) . . ?
C18 C13 C14 122.9(4) . . ?
C18 C13 N1 116.7(4) . . ?
C14 C13 N1 120.4(4) . . ?
C13 C14 C15 117.5(4) . . ?
C13 C14 C19 121.5(4) . . ?
C15 C14 C19 120.8(4) . . ?
C14 C15 C16 121.5(4) . . ?
C17 C16 C15 117.9(4) . . ?
C17 C16 C20 122.0(5) . . ?
C15 C16 C20 120.1(5) . . ?
C18 C17 C16 122.8(5) . . ?
C17 C18 C13 117.4(4) . . ?
C17 C18 C21 121.2(4) . . ?
C13 C18 C21 121.4(4) . . ?
C23 C22 C27 121.8(4) . . ?
C23 C22 N2 120.2(4) . . ?
C27 C22 N2 117.9(4) . . ?
C24 C23 C22 117.9(4) . . ?
C24 C23 C28 121.6(4) . . ?
C22 C23 C28 120.5(4) . . ?
C25 C24 C23 121.9(5) . . ?
C26 C25 C24 118.9(4) . . ?
C26 C25 C29 121.1(5) . . ?
C24 C25 C29 120.0(5) . . ?
C25 C26 C27 122.0(5) . . ?
C26 C27 C22 117.5(4) . . ?
C26 C27 C30 121.6(4) . . ?
C22 C27 C30 121.0(4) . . ?
N3 C31 C33 109.7(4) . . ?
N3 C31 C34 108.6(4) . . ?
C33 C31 C34 110.1(4) . . ?
N3 C31 C32 108.9(4) . . ?
C33 C31 C32 110.4(4) . . ?
C34 C31 C32 109.1(4) . . ?
Cl3 C35 Cl4 114.7(3) . . ?
Cl6 C36 Cl5 114.0(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 N3 1.690(4) . ?
Ti1 N1 2.254(4) . ?
Ti1 N2 2.259(4) . ?
Ti1 Cl1 2.3208(14) . ?
Ti1 Cl2 2.3360(13) . ?
N1 C1 1.286(6) . ?
N1 C13 1.466(5) . ?
N2 C11 1.287(6) . ?
N2 C22 1.435(5) . ?
N3 C31 1.461(6) . ?
C1 C2 1.458(6) . ?
C1 C11 1.504(6) . ?
C2 C3 1.379(6) . ?
C2 C12 1.433(6) . ?
C3 C4 1.400(7) . ?
C4 C5 1.370(7) . ?
C5 C6 1.429(6) . ?
C6 C12 1.395(6) . ?
C6 C7 1.419(7) . ?
C7 C8 1.376(7) . ?
C8 C9 1.419(7) . ?
C9 C10 1.379(6) . ?
C10 C12 1.424(6) . ?
C10 C11 1.461(6) . ?
C13 C18 1.386(6) . ?
C13 C14 1.389(6) . ?
C14 C15 1.396(6) . ?
C14 C19 1.496(7) . ?
C15 C16 1.401(7) . ?
C16 C17 1.384(7) . ?
C16 C20 1.507(7) . ?
C17 C18 1.382(6) . ?
C18 C21 1.512(6) . ?
C22 C23 1.398(7) . ?
C22 C27 1.406(6) . ?
C23 C24 1.392(6) . ?
C23 C28 1.503(7) . ?
C24 C25 1.387(7) . ?
C25 C26 1.381(8) . ?
C25 C29 1.518(7) . ?
C26 C27 1.398(7) . ?
C27 C30 1.502(7) . ?
C31 C33 1.531(8) . ?
C31 C34 1.535(7) . ?
C31 C32 1.540(7) . ?
C35 Cl3 1.713(7) . ?
C35 Cl4 1.729(7) . ?
C36 Cl6 1.704(9) . ?
C36 Cl5 1.717(9) . ?
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
N3 Ti1 N1 C1 -93.3(3) . . . . ?
N2 Ti1 N1 C1 8.7(3) . . . . ?
Cl1 Ti1 N1 C1 158.6(3) . . . . ?
Cl2 Ti1 N1 C1 55.5(4) . . . . ?
N3 Ti1 N1 C13 89.0(4) . . . . ?
N2 Ti1 N1 C13 -169.0(4) . . . . ?
Cl1 Ti1 N1 C13 -19.1(3) . . . . ?
Cl2 Ti1 N1 C13 -122.3(3) . . . . ?
N3 Ti1 N2 C11 90.6(3) . . . . ?
N1 Ti1 N2 C11 -5.8(3) . . . . ?
Cl1 Ti1 N2 C11 -69.4(4) . . . . ?
Cl2 Ti1 N2 C11 -163.9(3) . . . . ?
N3 Ti1 N2 C22 -92.0(4) . . . . ?
N1 Ti1 N2 C22 171.6(4) . . . . ?
Cl1 Ti1 N2 C22 108.0(3) . . . . ?
Cl2 Ti1 N2 C22 13.5(3) . . . . ?
N1 Ti1 N3 C31 -148.8(12) . . . . ?
N2 Ti1 N3 C31 136.0(12) . . . . ?
Cl1 Ti1 N3 C31 -55.6(13) . . . . ?
Cl2 Ti1 N3 C31 47.2(13) . . . . ?
C13 N1 C1 C2 -6.2(7) . . . . ?
Ti1 N1 C1 C2 175.8(4) . . . . ?
C13 N1 C1 C11 167.5(4) . . . . ?
Ti1 N1 C1 C11 -10.5(5) . . . . ?
N1 C1 C2 C3 -10.0(10) . . . . ?
C11 C1 C2 C3 175.8(5) . . . . ?
N1 C1 C2 C12 171.4(5) . . . . ?
C11 C1 C2 C12 -2.7(5) . . . . ?
C12 C2 C3 C4 -1.3(6) . . . . ?
C1 C2 C3 C4 -179.7(5) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C4 C5 C6 C12 0.0(7) . . . . ?
C4 C5 C6 C7 178.5(5) . . . . ?
C12 C6 C7 C8 0.2(7) . . . . ?
C5 C6 C7 C8 -178.3(5) . . . . ?
C6 C7 C8 C9 0.1(8) . . . . ?
C7 C8 C9 C10 0.2(8) . . . . ?
C8 C9 C10 C12 -0.6(7) . . . . ?
C8 C9 C10 C11 -179.4(5) . . . . ?
C22 N2 C11 C10 1.9(7) . . . . ?
Ti1 N2 C11 C10 179.6(4) . . . . ?
C22 N2 C11 C1 -175.1(4) . . . . ?
Ti1 N2 C11 C1 2.6(5) . . . . ?
C9 C10 C11 N2 -0.4(9) . . . . ?
C12 C10 C11 N2 -179.2(5) . . . . ?
C9 C10 C11 C1 176.8(5) . . . . ?
C12 C10 C11 C1 -2.0(5) . . . . ?
N1 C1 C11 N2 5.4(6) . . . . ?
C2 C1 C11 N2 -179.2(4) . . . . ?
N1 C1 C11 C10 -172.3(4) . . . . ?
C2 C1 C11 C10 3.0(5) . . . . ?
C7 C6 C12 C10 -0.7(7) . . . . ?
C5 C6 C12 C10 178.0(4) . . . . ?
C7 C6 C12 C2 179.0(4) . . . . ?
C5 C6 C12 C2 -2.4(7) . . . . ?
C9 C10 C12 C6 0.9(7) . . . . ?
C11 C10 C12 C6 -180.0(4) . . . . ?
C9 C10 C12 C2 -178.8(4) . . . . ?
C11 C10 C12 C2 0.3(5) . . . . ?
C3 C2 C12 C6 3.0(7) . . . . ?
C1 C2 C12 C6 -178.1(4) . . . . ?
C3 C2 C12 C10 -177.3(4) . . . . ?
C1 C2 C12 C10 1.6(5) . . . . ?
C1 N1 C13 C18 -83.8(5) . . . . ?
Ti1 N1 C13 C18 93.9(4) . . . . ?
C1 N1 C13 C14 95.3(5) . . . . ?
Ti1 N1 C13 C14 -87.0(5) . . . . ?
C18 C13 C14 C15 0.4(7) . . . . ?
N1 C13 C14 C15 -178.6(4) . . . . ?
C18 C13 C14 C19 177.2(5) . . . . ?
N1 C13 C14 C19 -1.8(7) . . . . ?
C13 C14 C15 C16 0.1(7) . . . . ?
C19 C14 C15 C16 -176.6(5) . . . . ?
C14 C15 C16 C17 -0.4(7) . . . . ?
C14 C15 C16 C20 -179.7(5) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C20 C16 C17 C18 179.5(5) . . . . ?
C16 C17 C18 C13 0.3(7) . . . . ?
C16 C17 C18 C21 179.4(5) . . . . ?
C14 C13 C18 C17 -0.6(7) . . . . ?
N1 C13 C18 C17 178.4(4) . . . . ?
C14 C13 C18 C21 -179.7(4) . . . . ?
N1 C13 C18 C21 -0.7(6) . . . . ?
C11 N2 C22 C23 -96.9(5) . . . . ?
Ti1 N2 C22 C23 85.8(5) . . . . ?
C11 N2 C22 C27 83.7(5) . . . . ?
Ti1 N2 C22 C27 -93.6(4) . . . . ?
C27 C22 C23 C24 -0.8(7) . . . . ?
N2 C22 C23 C24 179.9(4) . . . . ?
C27 C22 C23 C28 179.9(5) . . . . ?
N2 C22 C23 C28 0.6(7) . . . . ?
C22 C23 C24 C25 -1.7(7) . . . . ?
C28 C23 C24 C25 177.7(5) . . . . ?
C23 C24 C25 C26 2.2(7) . . . . ?
C23 C24 C25 C29 -179.3(5) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C29 C25 C26 C27 -178.7(5) . . . . ?
C25 C26 C27 C22 -2.0(7) . . . . ?
C25 C26 C27 C30 178.2(5) . . . . ?
C23 C22 C27 C26 2.5(7) . . . . ?
N2 C22 C27 C26 -178.1(4) . . . . ?
C23 C22 C27 C30 -177.6(5) . . . . ?
N2 C22 C27 C30 1.7(7) . . . . ?
Ti1 N3 C31 C33 -175.0(11) . . . . ?
Ti1 N3 C31 C34 64.6(13) . . . . ?
Ti1 N3 C31 C32 -54.1(14) . . . . ?
