# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L3
_database_code_depnum_ccdc_archive 'CCDC 1871463'
_audit_update_record             
;
2018-10-04 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     C18H21NO
_chemical_formula_sum            'C18 H21 N O'
_chemical_formula_weight         267.36

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.3597(2)
_cell_length_b                   10.2273(2)
_cell_length_c                   20.1564(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1517.17(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9921
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      35.57

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             576
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.072
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9490
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47789
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.021
_diffrn_reflns_theta_max         36.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7348
_reflns_number_gt                6508
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.781
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2608 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         7348
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1055
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.08039(14) 0.43735(13) 0.38243(5) 0.0343(2) Uani 1 1 d . . . . .
N1 N 0.33234(12) 0.24275(9) 0.39260(4) 0.01525(15) Uani 1 1 d . . . . .
C1 C 0.38835(15) 0.37934(10) 0.40195(5) 0.01780(18) Uani 1 1 d . . . . .
H1A H 0.452561 0.409862 0.361667 0.021 Uiso 1 1 calc R U . . .
H1B H 0.474328 0.384511 0.439631 0.021 Uiso 1 1 calc R U . . .
C2 C 0.22659(16) 0.46918(10) 0.41549(6) 0.01951(19) Uani 1 1 d . . . . .
H2A H 0.177508 0.449857 0.460158 0.023 Uiso 1 1 calc R U . . .
H2B H 0.268723 0.561113 0.415377 0.023 Uiso 1 1 calc R U . . .
C3 C 0.07704(16) 0.45375(11) 0.36501(6) 0.01970(19) Uani 1 1 d . . . . .
C4 C 0.12740(18) 0.45991(13) 0.29276(6) 0.0249(2) Uani 1 1 d . . . . .
H4A H 0.186651 0.378026 0.279732 0.037 Uiso 1 1 calc R U . . .
H4B H 0.210879 0.533129 0.285386 0.037 Uiso 1 1 calc R U . . .
H4C H 0.017467 0.472575 0.266087 0.037 Uiso 1 1 calc R U . . .
C5 C 0.27201(16) 0.18254(11) 0.45507(5) 0.01841(18) Uani 1 1 d . . . . .
H5A H 0.195774 0.245675 0.479793 0.022 Uiso 1 1 calc R U . . .
H5B H 0.379521 0.162102 0.482709 0.022 Uiso 1 1 calc R U . . .
C6 C 0.16480(14) 0.05888(10) 0.44335(5) 0.01593(17) Uani 1 1 d . . . . .
C7 C 0.20872(15) -0.05672(11) 0.47619(5) 0.01865(18) Uani 1 1 d . . . . .
H7 H 0.310166 -0.058682 0.505318 0.022 Uiso 1 1 calc R U . . .
C8 C 0.10568(18) -0.16953(11) 0.46683(6) 0.0221(2) Uani 1 1 d . . . . .
H8 H 0.137150 -0.247733 0.489525 0.027 Uiso 1 1 calc R U . . .
C9 C -0.04285(17) -0.16781(12) 0.42442(6) 0.0231(2) Uani 1 1 d . . . . .
H9 H -0.112920 -0.244770 0.417931 0.028 Uiso 1 1 calc R U . . .
C10 C -0.08890(16) -0.05254(13) 0.39131(6) 0.0227(2) Uani 1 1 d . . . . .
H10 H -0.190652 -0.050933 0.362319 0.027 Uiso 1 1 calc R U . . .
C11 C 0.01417(15) 0.05994(11) 0.40077(6) 0.01997(19) Uani 1 1 d . . . . .
H11 H -0.017769 0.138148 0.378174 0.024 Uiso 1 1 calc R U . . .
C12 C 0.48267(14) 0.16661(11) 0.36357(5) 0.01820(18) Uani 1 1 d . . . . .
H12A H 0.459238 0.072181 0.370162 0.022 Uiso 1 1 calc R U . . .
H12B H 0.597257 0.188796 0.386704 0.022 Uiso 1 1 calc R U . . .
C13 C 0.50339(14) 0.19423(10) 0.29039(5) 0.01618(17) Uani 1 1 d . . . . .
C14 C 0.38049(15) 0.13912(11) 0.24564(6) 0.01943(19) Uani 1 1 d . . . . .
H14 H 0.286373 0.083938 0.261654 0.023 Uiso 1 1 calc R U . . .
C15 C 0.39384(17) 0.16383(12) 0.17792(6) 0.0228(2) Uani 1 1 d . . . . .
H15 H 0.310705 0.124408 0.147917 0.027 Uiso 1 1 calc R U . . .
C16 C 0.52943(18) 0.24653(12) 0.15429(6) 0.0238(2) Uani 1 1 d . . . . .
H16 H 0.537191 0.265365 0.108221 0.029 Uiso 1 1 calc R U . . .
C17 C 0.65315(18) 0.30136(12) 0.19808(6) 0.0242(2) Uani 1 1 d . . . . .
H17 H 0.746443 0.357062 0.181888 0.029 Uiso 1 1 calc R U . . .
C18 C 0.64105(16) 0.27496(11) 0.26592(6) 0.0204(2) Uani 1 1 d . . . . .
H18 H 0.726965 0.312143 0.295611 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C3 1.2223(15) . ?
N1 C1 1.4686(14) . ?
N1 C5 1.4703(14) . ?
N1 C12 1.4741(14) . ?
C1 C2 1.5284(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.5072(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5040(16) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5092(15) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.3930(15) . ?
C6 C11 1.4021(15) . ?
C7 C8 1.3934(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.3879(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.3965(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3911(17) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.5095(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.3962(15) . ?
C13 C18 1.3969(15) . ?
C14 C15 1.3917(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3921(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.3867(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.3967(17) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?

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
C1 N1 C5 111.92(9) . . ?
C1 N1 C12 110.04(8) . . ?
C5 N1 C12 110.20(8) . . ?
N1 C1 C2 112.09(9) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 C1 112.66(9) . . ?
C3 C2 H2A 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
O1 C3 C4 121.17(11) . . ?
O1 C3 C2 120.84(11) . . ?
C4 C3 C2 117.99(10) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 112.02(9) . . ?
N1 C5 H5A 109.2 . . ?
C6 C5 H5A 109.2 . . ?
N1 C5 H5B 109.2 . . ?
C6 C5 H5B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C7 C6 C11 118.74(10) . . ?
C7 C6 C5 121.04(9) . . ?
C11 C6 C5 120.18(10) . . ?
C6 C7 C8 120.81(10) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C9 C8 C7 120.10(11) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 119.75(11) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 120.02(11) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C6 120.58(10) . . ?
C10 C11 H11 119.7 . . ?
C6 C11 H11 119.7 . . ?
N1 C12 C13 111.40(9) . . ?
N1 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C18 118.71(10) . . ?
C14 C13 C12 119.36(9) . . ?
C18 C13 C12 121.93(10) . . ?
C15 C14 C13 120.97(10) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.77(11) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C17 C16 C15 119.91(11) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 120.21(11) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C13 120.41(11) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?

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
C5 N1 C1 C2 -71.22(11) . . . . ?
C12 N1 C1 C2 165.89(9) . . . . ?
N1 C1 C2 C3 -51.17(12) . . . . ?
C1 C2 C3 O1 130.03(13) . . . . ?
C1 C2 C3 C4 -50.30(13) . . . . ?
C1 N1 C5 C6 163.34(9) . . . . ?
C12 N1 C5 C6 -73.86(11) . . . . ?
N1 C5 C6 C7 128.92(10) . . . . ?
N1 C5 C6 C11 -53.45(13) . . . . ?
C11 C6 C7 C8 0.24(16) . . . . ?
C5 C6 C7 C8 177.90(10) . . . . ?
C6 C7 C8 C9 -0.02(17) . . . . ?
C7 C8 C9 C10 -0.18(18) . . . . ?
C8 C9 C10 C11 0.15(18) . . . . ?
C9 C10 C11 C6 0.07(17) . . . . ?
C7 C6 C11 C10 -0.26(16) . . . . ?
C5 C6 C11 C10 -177.95(10) . . . . ?
C1 N1 C12 C13 -76.38(11) . . . . ?
C5 N1 C12 C13 159.73(9) . . . . ?
N1 C12 C13 C14 -76.07(12) . . . . ?
N1 C12 C13 C18 103.12(12) . . . . ?
C18 C13 C14 C15 -0.10(16) . . . . ?
C12 C13 C14 C15 179.12(10) . . . . ?
C13 C14 C15 C16 -1.17(17) . . . . ?
C14 C15 C16 C17 1.55(18) . . . . ?
C15 C16 C17 C18 -0.66(19) . . . . ?
C16 C17 C18 C13 -0.63(18) . . . . ?
C14 C13 C18 C17 0.99(16) . . . . ?
C12 C13 C18 C17 -178.20(10) . . . . ?

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.045

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2c
_database_code_depnum_ccdc_archive 'CCDC 1871469'
_audit_update_record             
;
2018-10-04 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     TiCl(C10H15)(C33H39NO)
_chemical_formula_sum            'C43 H54 Cl N O Ti'
_chemical_formula_weight         684.22

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0365(4)
_cell_length_b                   12.8104(5)
_cell_length_c                   14.1398(5)
_cell_angle_alpha                93.3822(13)
_cell_angle_beta                 92.2358(14)
_cell_angle_gamma                107.6715(13)
_cell_volume                     1726.07(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9032
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      40.14

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.361
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8946
_exptl_absorpt_correction_T_max  0.9797
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   
;
 numerical absorption correction followed by correction based on
 symmetry-related measurements (multi-scan)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            143098
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.445
_diffrn_reflns_theta_max         40.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21711
_reflns_number_gt                18207
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21711
_refine_ls_number_parameters     430
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0841
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.67562(2) 0.36552(2) 0.18869(2) 0.00780(2) Uani 1 1 d . . . . .
Cl1 Cl 0.43873(2) 0.33589(2) 0.13151(2) 0.01248(3) Uani 1 1 d . . . . .
O1 O 0.65300(4) 0.22689(3) 0.22980(3) 0.00916(6) Uani 1 1 d . . . . .
N1 N 0.21792(5) 0.01805(4) 0.22750(4) 0.00976(7) Uani 1 1 d . . . . .
C1 C 0.72136(6) 0.28561(5) 0.04047(4) 0.01051(8) Uani 1 1 d . . . . .
C2 C 0.84475(6) 0.30940(5) 0.10073(4) 0.01084(8) Uani 1 1 d . . . . .
C3 C 0.89868(6) 0.42565(5) 0.11890(4) 0.01163(9) Uani 1 1 d . . . . .
C4 C 0.80964(6) 0.47395(5) 0.06720(4) 0.01136(9) Uani 1 1 d . . . . .
C5 C 0.70238(6) 0.38765(5) 0.01782(4) 0.01072(8) Uani 1 1 d . . . . .
C6 C 0.62672(7) 0.17435(5) 0.00422(5) 0.01498(10) Uani 1 1 d . . . . .
H6A H 0.655860 0.117536 0.034930 0.022 Uiso 1 1 calc R U . . .
H6B H 0.632434 0.164639 -0.064614 0.022 Uiso 1 1 calc R U . . .
H6C H 0.530028 0.168175 0.018654 0.022 Uiso 1 1 calc R U . . .
C7 C 0.91049(7) 0.22800(6) 0.13687(5) 0.01619(10) Uani 1 1 d . . . . .
H7A H 0.939535 0.247073 0.204261 0.024 Uiso 1 1 calc R U . . .
H7B H 0.992521 0.229321 0.101004 0.024 Uiso 1 1 calc R U . . .
H7C H 0.842478 0.154286 0.129003 0.024 Uiso 1 1 calc R U . . .
C8 C 1.03862(7) 0.48684(6) 0.16735(5) 0.01757(11) Uani 1 1 d . . . . .
H8A H 1.030497 0.549765 0.206969 0.026 Uiso 1 1 calc R U . . .
H8B H 1.106708 0.512938 0.119507 0.026 Uiso 1 1 calc R U . . .
H8C H 1.070078 0.437811 0.207216 0.026 Uiso 1 1 calc R U . . .
C9 C 0.83595(8) 0.59459(5) 0.05695(5) 0.01743(11) Uani 1 1 d . . . . .
H9A H 0.757490 0.605394 0.019610 0.021 Uiso 0.5 1 calc R U P . .
H9B H 0.922694 0.623835 0.024628 0.021 Uiso 0.5 1 calc R U P . .
H9C H 0.844815 0.633166 0.119931 0.021 Uiso 0.5 1 calc R U P . .
H9D H 0.925843 0.636203 0.089836 0.021 Uiso 0.5 1 calc R U P . .
H9E H 0.760639 0.617762 0.084818 0.021 Uiso 0.5 1 calc R U P . .
H9F H 0.838517 0.608431 -0.010485 0.021 Uiso 0.5 1 calc R U P . .
C10 C 0.59754(7) 0.39968(6) -0.05559(5) 0.01555(10) Uani 1 1 d . . . . .
H10A H 0.505819 0.346925 -0.046863 0.023 Uiso 1 1 calc R U . . .
H10B H 0.627272 0.385493 -0.118995 0.023 Uiso 1 1 calc R U . . .
H10C H 0.590896 0.474491 -0.048975 0.023 Uiso 1 1 calc R U . . .
C11 C 0.68031(6) 0.37596(4) 0.35857(4) 0.00902(8) Uani 1 1 d . . . . .
C12 C 0.57627(6) 0.42223(5) 0.32833(4) 0.01108(8) Uani 1 1 d . . . . .
H12 H 0.479255 0.394241 0.338534 0.013 Uiso 1 1 calc R U . . .
C13 C 0.64026(7) 0.51754(5) 0.28010(4) 0.01359(9) Uani 1 1 d . . . . .
H13 H 0.593606 0.563425 0.252031 0.016 Uiso 1 1 calc R U . . .
C14 C 0.78478(7) 0.53170(5) 0.28140(4) 0.01330(9) Uani 1 1 d . . . . .
H14 H 0.853598 0.590212 0.256179 0.016 Uiso 1 1 calc R U . . .
C15 C 0.80974(6) 0.44289(5) 0.32717(4) 0.01102(8) Uani 1 1 d . . . . .
H15 H 0.897845 0.430276 0.335439 0.013 Uiso 1 1 calc R U . . .
C16 C 0.65545(6) 0.26755(4) 0.40436(4) 0.00838(8) Uani 1 1 d . . . . .
C17 C 0.79265(6) 0.26715(5) 0.46097(4) 0.01068(8) Uani 1 1 d . . . . .
H17 H 0.867387 0.269403 0.415687 0.013 Uiso 1 1 calc R U . . .
C18 C 0.77310(7) 0.16682(5) 0.52091(5) 0.01352(9) Uani 1 1 d . . . . .
H18A H 0.745503 0.098556 0.478434 0.016 Uiso 1 1 calc R U . . .
H18B H 0.862921 0.172192 0.555457 0.016 Uiso 1 1 calc R U . . .
C19 C 0.66031(7) 0.16177(5) 0.59220(4) 0.01403(10) Uani 1 1 d . . . . .
H19 H 0.645139 0.094245 0.627661 0.017 Uiso 1 1 calc R U . . .
C20 C 0.52375(6) 0.15785(5) 0.53731(4) 0.01239(9) Uani 1 1 d . . . . .
H20A H 0.449612 0.153993 0.582359 0.015 Uiso 1 1 calc R U . . .
H20B H 0.492953 0.091042 0.493093 0.015 Uiso 1 1 calc R U . . .
C21 C 0.54476(6) 0.26046(5) 0.48093(4) 0.00971(8) Uani 1 1 d . . . . .
H21 H 0.453224 0.257897 0.448703 0.012 Uiso 1 1 calc R U . . .
C22 C 0.84272(6) 0.36890(5) 0.53352(4) 0.01299(9) Uani 1 1 d . . . . .
H22A H 0.931427 0.369725 0.567187 0.016 Uiso 1 1 calc R U . . .
H22B H 0.860823 0.436762 0.499518 0.016 Uiso 1 1 calc R U . . .
C23 C 0.70792(8) 0.26399(6) 0.66220(5) 0.01683(11) Uani 1 1 d . . . . .
H23A H 0.795910 0.266355 0.697694 0.020 Uiso 1 1 calc R U . . .
H23B H 0.635536 0.261590 0.708341 0.020 Uiso 1 1 calc R U . . .
C24 C 0.59318(7) 0.36181(5) 0.55304(4) 0.01248(9) Uani 1 1 d . . . . .
H24A H 0.606089 0.429460 0.519357 0.015 Uiso 1 1 calc R U . . .
H24B H 0.520431 0.358030 0.599156 0.015 Uiso 1 1 calc R U . . .
C25 C 0.73141(7) 0.36633(5) 0.60598(4) 0.01411(10) Uani 1 1 d . . . . .
H25 H 0.763533 0.433877 0.650535 0.017 Uiso 1 1 calc R U . . .
C26 C 0.60315(6) 0.17559(4) 0.31416(4) 0.00841(8) Uani 1 1 d . . . . .
C27 C 0.44205(6) 0.13730(5) 0.30386(4) 0.00947(8) Uani 1 1 d . . . . .
H27A H 0.406828 0.104306 0.363127 0.011 Uiso 1 1 calc R U . . .
H27B H 0.410914 0.203163 0.298814 0.011 Uiso 1 1 calc R U . . .
C28 C 0.37147(6) 0.05500(5) 0.22060(4) 0.01063(8) Uani 1 1 d . . . . .
H28A H 0.394686 0.089751 0.160167 0.013 Uiso 1 1 calc R U . . .
H28B H 0.407025 -0.009112 0.220812 0.013 Uiso 1 1 calc R U . . .
C29 C 0.65922(6) 0.07699(5) 0.31452(4) 0.01159(9) Uani 1 1 d . . . . .
H29A H 0.640098 0.037096 0.251711 0.017 Uiso 1 1 calc R U . . .
H29B H 0.612947 0.027972 0.362132 0.017 Uiso 1 1 calc R U . . .
H29C H 0.760503 0.102791 0.329958 0.017 Uiso 1 1 calc R U . . .
C30 C 0.15859(6) 0.11003(5) 0.22661(4) 0.01134(8) Uani 1 1 d . . . . .
H30A H 0.061559 0.082644 0.198010 0.014 Uiso 1 1 calc R U . . .
H30B H 0.214129 0.165822 0.186157 0.014 Uiso 1 1 calc R U . . .
C31 C 0.15705(6) 0.16383(5) 0.32462(4) 0.01130(9) Uani 1 1 d . . . . .
C32 C 0.18160(7) 0.27722(5) 0.33830(5) 0.01463(10) Uani 1 1 d . . . . .
H32 H 0.198301 0.320913 0.285423 0.018 Uiso 1 1 calc R U . . .
C33 C 0.18180(7) 0.32680(6) 0.42873(6) 0.01822(11) Uani 1 1 d . . . . .
H33 H 0.197969 0.403870 0.437030 0.022 Uiso 1 1 calc R U . . .
C34 C 0.15847(8) 0.26404(6) 0.50690(5) 0.01939(12) Uani 1 1 d . . . . .
H34 H 0.159736 0.298027 0.568626 0.023 Uiso 1 1 calc R U . . .
C35 C 0.13318(8) 0.15079(6) 0.49389(5) 0.01789(11) Uani 1 1 d . . . . .
H35 H 0.116673 0.107329 0.546916 0.021 Uiso 1 1 calc R U . . .
C36 C 0.13206(7) 0.10125(5) 0.40347(5) 0.01430(10) Uani 1 1 d . . . . .
H36 H 0.114095 0.023968 0.395233 0.017 Uiso 1 1 calc R U . . .
C37 C 0.15220(6) -0.06799(5) 0.15191(4) 0.01258(9) Uani 1 1 d . . . . .
H37A H 0.192164 -0.129380 0.156905 0.015 Uiso 1 1 calc R U . . .
H37B H 0.174185 -0.037882 0.089495 0.015 Uiso 1 1 calc R U . . .
C38 C -0.00500(6) -0.11135(5) 0.15712(4) 0.01182(9) Uani 1 1 d . . . . .
C39 C -0.06471(7) -0.14664(5) 0.24185(5) 0.01475(10) Uani 1 1 d . . . . .
H39 H -0.006050 -0.148605 0.295661 0.018 Uiso 1 1 calc R U . . .
C40 C -0.20951(7) -0.17896(6) 0.24800(5) 0.01836(11) Uani 1 1 d . . . . .
H40 H -0.249000 -0.201957 0.306123 0.022 Uiso 1 1 calc R U . . .
C41 C -0.29655(7) -0.17769(6) 0.16931(6) 0.02059(12) Uani 1 1 d . . . . .
H41 H -0.395148 -0.197939 0.174086 0.025 Uiso 1 1 calc R U . . .
C42 C -0.23871(8) -0.14669(6) 0.08376(6) 0.02068(13) Uani 1 1 d . . . . .
H42 H -0.297830 -0.148076 0.029263 0.025 Uiso 1 1 calc R U . . .
C43 C -0.09362(7) -0.11352(5) 0.07807(5) 0.01593(10) Uani 1 1 d . . . . .
H43 H -0.054570 -0.092093 0.019463 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.8522(4) . ?
Ti1 C15 2.3204(6) . ?
Ti1 C14 2.3651(6) . ?
Ti1 Cl1 2.39082(19) . ?
Ti1 C11 2.3958(6) . ?
Ti1 C2 2.3968(6) . ?
Ti1 C13 2.3974(6) . ?
Ti1 C1 2.3996(6) . ?
Ti1 C3 2.4071(6) . ?
Ti1 C12 2.4176(6) . ?
Ti1 C4 2.4529(6) . ?
Ti1 C5 2.4647(6) . ?
O1 C26 1.4298(7) . ?
N1 C37 1.4686(7) . ?
N1 C30 1.4732(8) . ?
N1 C28 1.4775(7) . ?
C1 C2 1.4180(8) . ?
C1 C5 1.4295(8) . ?
C1 C6 1.5001(8) . ?
C2 C3 1.4252(8) . ?
C2 C7 1.4960(9) . ?
C3 C4 1.4331(9) . ?
C3 C8 1.4998(9) . ?
C4 C5 1.4129(8) . ?
C4 C9 1.5036(9) . ?
C5 C10 1.4968(9) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9 H9D 0.9800 . ?
C9 H9E 0.9800 . ?
C9 H9F 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.4126(8) . ?
C11 C15 1.4260(8) . ?
C11 C16 1.5226(7) . ?
C12 C13 1.4228(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.4053(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.4225(9) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.5671(8) . ?
C16 C21 1.5680(8) . ?
C16 C26 1.6386(8) . ?
C17 C18 1.5483(8) . ?
C17 C22 1.5518(8) . ?
C17 H17 1.0000 . ?
C18 C19 1.5343(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.5339(9) . ?
C19 C20 1.5343(9) . ?
C19 H19 1.0000 . ?
C20 C21 1.5416(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C24 1.5439(8) . ?
C21 H21 1.0000 . ?
C22 C25 1.5395(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.5350(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5340(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C26 C29 1.5311(8) . ?
C26 C27 1.5388(8) . ?
C27 C28 1.5278(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.5136(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.3979(9) . ?
C31 C32 1.3978(8) . ?
C32 C33 1.3935(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.3904(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.3944(10) . ?
C34 H34 0.9500 . ?
C35 C36 1.3915(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.5116(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.3947(9) . ?
C38 C39 1.3979(9) . ?
C39 C40 1.3928(9) . ?
C39 H39 0.9500 . ?
C40 C41 1.3914(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.3892(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.3946(10) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?

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
O1 Ti1 C15 89.67(2) . . ?
O1 Ti1 C14 124.46(2) . . ?
C15 Ti1 C14 35.33(2) . . ?
O1 Ti1 Cl1 97.643(15) . . ?
C15 Ti1 Cl1 135.755(16) . . ?
C14 Ti1 Cl1 116.499(18) . . ?
O1 Ti1 C11 70.928(19) . . ?
C15 Ti1 C11 35.153(19) . . ?
C14 Ti1 C11 58.11(2) . . ?
Cl1 Ti1 C11 107.457(14) . . ?
O1 Ti1 C2 78.58(2) . . ?
C15 Ti1 C2 100.23(2) . . ?
C14 Ti1 C2 110.45(2) . . ?
Cl1 Ti1 C2 124.004(15) . . ?
C11 Ti1 C2 122.76(2) . . ?
O1 Ti1 C13 125.77(2) . . ?
C15 Ti1 C13 57.93(2) . . ?
C14 Ti1 C13 34.32(2) . . ?
Cl1 Ti1 C13 83.442(17) . . ?
C11 Ti1 C13 57.57(2) . . ?
C2 Ti1 C13 143.11(2) . . ?
O1 Ti1 C1 84.07(2) . . ?
C15 Ti1 C1 134.53(2) . . ?
C14 Ti1 C1 134.41(2) . . ?
Cl1 Ti1 C1 89.702(15) . . ?
C11 Ti1 C1 151.06(2) . . ?
C2 Ti1 C1 34.39(2) . . ?
C13 Ti1 C1 149.97(2) . . ?
O1 Ti1 C3 108.02(2) . . ?
C15 Ti1 C3 82.74(2) . . ?
C14 Ti1 C3 78.98(2) . . ?
Cl1 Ti1 C3 134.164(15) . . ?
C11 Ti1 C3 116.50(2) . . ?
C2 Ti1 C3 34.51(2) . . ?
C13 Ti1 C3 109.04(2) . . ?
C1 Ti1 C3 57.16(2) . . ?
O1 Ti1 C12 92.323(19) . . ?
C15 Ti1 C12 57.42(2) . . ?
C14 Ti1 C12 57.08(2) . . ?
Cl1 Ti1 C12 78.639(15) . . ?
C11 Ti1 C12 34.13(2) . . ?
C2 Ti1 C12 156.26(2) . . ?
C13 Ti1 C12 34.37(2) . . ?
C1 Ti1 C12 167.26(2) . . ?
C3 Ti1 C12 135.35(2) . . ?
O1 Ti1 C4 135.19(2) . . ?
C15 Ti1 C4 102.39(2) . . ?
C14 Ti1 C4 80.47(2) . . ?
Cl1 Ti1 C4 102.489(15) . . ?
C11 Ti1 C4 136.43(2) . . ?
C2 Ti1 C4 56.94(2) . . ?
C13 Ti1 C4 96.23(2) . . ?
C1 Ti1 C4 56.73(2) . . ?
C3 Ti1 C4 34.28(2) . . ?
C12 Ti1 C4 130.59(2) . . ?
O1 Ti1 C5 117.316(19) . . ?
C15 Ti1 C5 135.37(2) . . ?
C14 Ti1 C5 111.81(2) . . ?
Cl1 Ti1 C5 78.386(15) . . ?
C11 Ti1 C5 169.700(19) . . ?
C2 Ti1 C5 56.50(2) . . ?
C13 Ti1 C5 115.95(2) . . ?
C1 Ti1 C5 34.15(2) . . ?
C3 Ti1 C5 56.25(2) . . ?
C12 Ti1 C5 144.48(2) . . ?
C4 Ti1 C5 33.392(19) . . ?
C26 O1 Ti1 133.66(4) . . ?
C37 N1 C30 111.92(5) . . ?
C37 N1 C28 109.90(5) . . ?
C30 N1 C28 112.09(5) . . ?
C2 C1 C5 107.88(5) . . ?
C2 C1 C6 127.22(5) . . ?
C5 C1 C6 124.90(5) . . ?
C2 C1 Ti1 72.70(3) . . ?
C5 C1 Ti1 75.42(3) . . ?
C6 C1 Ti1 118.63(4) . . ?
C1 C2 C3 107.96(5) . . ?
C1 C2 C7 126.51(6) . . ?
C3 C2 C7 125.49(5) . . ?
C1 C2 Ti1 72.91(3) . . ?
C3 C2 Ti1 73.14(3) . . ?
C7 C2 Ti1 121.23(4) . . ?
C2 C3 C4 108.01(5) . . ?
C2 C3 C8 125.43(6) . . ?
C4 C3 C8 125.53(6) . . ?
C2 C3 Ti1 72.35(3) . . ?
C4 C3 Ti1 74.61(3) . . ?
C8 C3 Ti1 127.94(4) . . ?
C5 C4 C3 107.64(5) . . ?
C5 C4 C9 125.79(6) . . ?
C3 C4 C9 126.12(6) . . ?
C5 C4 Ti1 73.76(3) . . ?
C3 C4 Ti1 71.11(3) . . ?
C9 C4 Ti1 126.66(4) . . ?
C4 C5 C1 108.44(5) . . ?
C4 C5 C10 126.26(5) . . ?
C1 C5 C10 124.85(5) . . ?
C4 C5 Ti1 72.85(3) . . ?
C1 C5 Ti1 70.43(3) . . ?
C10 C5 Ti1 128.53(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C9 H9D 109.5 . . ?
H9A C9 H9D 141.1 . . ?
H9B C9 H9D 56.3 . . ?
H9C C9 H9D 56.3 . . ?
C4 C9 H9E 109.5 . . ?
H9A C9 H9E 56.3 . . ?
H9B C9 H9E 141.1 . . ?
H9C C9 H9E 56.3 . . ?
H9D C9 H9E 109.5 . . ?
C4 C9 H9F 109.5 . . ?
H9A C9 H9F 56.3 . . ?
H9B C9 H9F 56.3 . . ?
H9C C9 H9F 141.1 . . ?
H9D C9 H9F 109.5 . . ?
H9E C9 H9F 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 106.73(5) . . ?
C12 C11 C16 126.20(5) . . ?
C15 C11 C16 126.64(5) . . ?
C12 C11 Ti1 73.78(3) . . ?
C15 C11 Ti1 69.53(3) . . ?
C16 C11 Ti1 116.04(3) . . ?
C11 C12 C13 108.98(5) . . ?
C11 C12 Ti1 72.09(3) . . ?
C13 C12 Ti1 72.04(3) . . ?
C11 C12 H12 125.5 . . ?
C13 C12 H12 125.5 . . ?
Ti1 C12 H12 122.0 . . ?
C14 C13 C12 107.82(5) . . ?
C14 C13 Ti1 71.58(3) . . ?
C12 C13 Ti1 73.59(3) . . ?
C14 C13 H13 126.1 . . ?
C12 C13 H13 126.1 . . ?
Ti1 C13 H13 120.5 . . ?
C13 C14 C15 107.87(5) . . ?
C13 C14 Ti1 74.10(4) . . ?
C15 C14 Ti1 70.62(3) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
Ti1 C14 H14 121.0 . . ?
C14 C15 C11 108.53(5) . . ?
C14 C15 Ti1 74.05(3) . . ?
C11 C15 Ti1 75.31(3) . . ?
C14 C15 H15 125.7 . . ?
C11 C15 H15 125.7 . . ?
Ti1 C15 H15 116.9 . . ?
C11 C16 C17 109.61(4) . . ?
C11 C16 C21 108.55(4) . . ?
C17 C16 C21 105.22(4) . . ?
C11 C16 C26 103.26(4) . . ?
C17 C16 C26 115.51(4) . . ?
C21 C16 C26 114.54(4) . . ?
C18 C17 C22 105.13(5) . . ?
C18 C17 C16 113.65(5) . . ?
C22 C17 C16 109.96(5) . . ?
C18 C17 H17 109.3 . . ?
C22 C17 H17 109.3 . . ?
C16 C17 H17 109.3 . . ?
C19 C18 C17 110.68(5) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C23 C19 C20 110.04(5) . . ?
C23 C19 C18 109.42(5) . . ?
C20 C19 C18 108.52(5) . . ?
C23 C19 H19 109.6 . . ?
C20 C19 H19 109.6 . . ?
C18 C19 H19 109.6 . . ?
C19 C20 C21 110.68(5) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C24 107.30(5) . . ?
C20 C21 C16 111.85(5) . . ?
C24 C21 C16 110.39(5) . . ?
C20 C21 H21 109.1 . . ?
C24 C21 H21 109.1 . . ?
C16 C21 H21 109.1 . . ?
C25 C22 C17 110.63(5) . . ?
C25 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C19 C23 C25 108.56(5) . . ?
C19 C23 H23A 110.0 . . ?
C25 C23 H23A 110.0 . . ?
C19 C23 H23B 110.0 . . ?
C25 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C25 C24 C21 110.44(5) . . ?
C25 C24 H24A 109.6 . . ?
C21 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C21 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C24 C25 C23 109.02(5) . . ?
C24 C25 C22 109.19(5) . . ?
C23 C25 C22 109.76(6) . . ?
C24 C25 H25 109.6 . . ?
C23 C25 H25 109.6 . . ?
C22 C25 H25 109.6 . . ?
O1 C26 C29 104.23(4) . . ?
O1 C26 C27 107.51(4) . . ?
C29 C26 C27 110.74(4) . . ?
O1 C26 C16 108.29(4) . . ?
C29 C26 C16 116.50(4) . . ?
C27 C26 C16 109.11(4) . . ?
C28 C27 C26 117.61(5) . . ?
C28 C27 H27A 107.9 . . ?
C26 C27 H27A 107.9 . . ?
C28 C27 H27B 107.9 . . ?
C26 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
N1 C28 C27 110.38(5) . . ?
N1 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
N1 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
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 . . ?
N1 C30 C31 112.98(5) . . ?
N1 C30 H30A 109.0 . . ?
C31 C30 H30A 109.0 . . ?
N1 C30 H30B 109.0 . . ?
C31 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C36 C31 C32 118.60(6) . . ?
C36 C31 C30 120.68(5) . . ?
C32 C31 C30 120.72(6) . . ?
C33 C32 C31 120.64(6) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C34 C33 C32 120.34(6) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.43(6) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.19(7) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C35 C36 C31 120.79(6) . . ?
C35 C36 H36 119.6 . . ?
C31 C36 H36 119.6 . . ?
N1 C37 C38 112.26(5) . . ?
N1 C37 H37A 109.2 . . ?
C38 C37 H37A 109.2 . . ?
N1 C37 H37B 109.2 . . ?
C38 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C43 C38 C39 118.59(6) . . ?
C43 C38 C37 120.51(6) . . ?
C39 C38 C37 120.86(5) . . ?
C40 C39 C38 120.53(6) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C41 C40 C39 120.24(7) . . ?
C41 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C42 C41 C40 119.74(6) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 119.83(7) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C38 C43 C42 120.99(7) . . ?
C38 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?

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
C15 Ti1 O1 C26 54.35(5) . . . . ?
C14 Ti1 O1 C26 47.78(6) . . . . ?
Cl1 Ti1 O1 C26 -81.87(5) . . . . ?
C11 Ti1 O1 C26 24.03(5) . . . . ?
C2 Ti1 O1 C26 154.86(5) . . . . ?
C13 Ti1 O1 C26 5.53(6) . . . . ?
C1 Ti1 O1 C26 -170.77(5) . . . . ?
C3 Ti1 O1 C26 136.61(5) . . . . ?
C12 Ti1 O1 C26 -3.02(5) . . . . ?
C4 Ti1 O1 C26 161.73(4) . . . . ?
C5 Ti1 O1 C26 -162.70(5) . . . . ?
C5 C1 C2 C3 2.58(6) . . . . ?
C6 C1 C2 C3 -178.43(6) . . . . ?
Ti1 C1 C2 C3 -65.25(4) . . . . ?
C5 C1 C2 C7 -175.61(6) . . . . ?
C6 C1 C2 C7 3.38(10) . . . . ?
Ti1 C1 C2 C7 116.57(6) . . . . ?
C5 C1 C2 Ti1 67.82(4) . . . . ?
C6 C1 C2 Ti1 -113.18(6) . . . . ?
C1 C2 C3 C4 -1.56(7) . . . . ?
C7 C2 C3 C4 176.65(6) . . . . ?
Ti1 C2 C3 C4 -66.65(4) . . . . ?
C1 C2 C3 C8 -170.47(6) . . . . ?
C7 C2 C3 C8 7.74(10) . . . . ?
Ti1 C2 C3 C8 124.44(6) . . . . ?
C1 C2 C3 Ti1 65.10(4) . . . . ?
C7 C2 C3 Ti1 -116.69(6) . . . . ?
C2 C3 C4 C5 -0.08(7) . . . . ?
C8 C3 C4 C5 168.82(6) . . . . ?
Ti1 C3 C4 C5 -65.23(4) . . . . ?
C2 C3 C4 C9 -172.74(6) . . . . ?
C8 C3 C4 C9 -3.84(10) . . . . ?
Ti1 C3 C4 C9 122.11(6) . . . . ?
C2 C3 C4 Ti1 65.15(4) . . . . ?
C8 C3 C4 Ti1 -125.95(6) . . . . ?
C3 C4 C5 C1 1.67(7) . . . . ?
C9 C4 C5 C1 174.36(6) . . . . ?
Ti1 C4 C5 C1 -61.81(4) . . . . ?
C3 C4 C5 C10 -170.93(6) . . . . ?
C9 C4 C5 C10 1.77(10) . . . . ?
Ti1 C4 C5 C10 125.59(6) . . . . ?
C3 C4 C5 Ti1 63.48(4) . . . . ?
C9 C4 C5 Ti1 -123.83(6) . . . . ?
C2 C1 C5 C4 -2.64(7) . . . . ?
C6 C1 C5 C4 178.33(5) . . . . ?
Ti1 C1 C5 C4 63.35(4) . . . . ?
C2 C1 C5 C10 170.09(6) . . . . ?
C6 C1 C5 C10 -8.94(9) . . . . ?
Ti1 C1 C5 C10 -123.92(6) . . . . ?
C2 C1 C5 Ti1 -66.00(4) . . . . ?
C6 C1 C5 Ti1 114.98(6) . . . . ?
C15 C11 C12 C13 -0.89(7) . . . . ?
C16 C11 C12 C13 -173.72(5) . . . . ?
Ti1 C11 C12 C13 -63.01(4) . . . . ?
C15 C11 C12 Ti1 62.12(4) . . . . ?
C16 C11 C12 Ti1 -110.71(5) . . . . ?
C11 C12 C13 C14 -0.82(7) . . . . ?
Ti1 C12 C13 C14 -63.86(4) . . . . ?
C11 C12 C13 Ti1 63.04(4) . . . . ?
C12 C13 C14 C15 2.21(7) . . . . ?
Ti1 C13 C14 C15 -62.98(4) . . . . ?
C12 C13 C14 Ti1 65.18(4) . . . . ?
C13 C14 C15 C11 -2.78(7) . . . . ?
Ti1 C14 C15 C11 -68.04(4) . . . . ?
C13 C14 C15 Ti1 65.26(4) . . . . ?
C12 C11 C15 C14 2.25(6) . . . . ?
C16 C11 C15 C14 175.04(5) . . . . ?
Ti1 C11 C15 C14 67.20(4) . . . . ?
C12 C11 C15 Ti1 -64.95(4) . . . . ?
C16 C11 C15 Ti1 107.84(5) . . . . ?
C12 C11 C16 C17 -158.57(5) . . . . ?
C15 C11 C16 C17 29.99(7) . . . . ?
Ti1 C11 C16 C17 113.01(4) . . . . ?
C12 C11 C16 C21 -44.14(7) . . . . ?
C15 C11 C16 C21 144.42(5) . . . . ?
Ti1 C11 C16 C21 -132.56(4) . . . . ?
C12 C11 C16 C26 77.81(6) . . . . ?
C15 C11 C16 C26 -93.63(6) . . . . ?
Ti1 C11 C16 C26 -10.61(5) . . . . ?
C11 C16 C17 C18 172.52(5) . . . . ?
C21 C16 C17 C18 55.97(6) . . . . ?
C26 C16 C17 C18 -71.39(6) . . . . ?
C11 C16 C17 C22 54.99(6) . . . . ?
C21 C16 C17 C22 -61.56(6) . . . . ?
C26 C16 C17 C22 171.08(4) . . . . ?
C22 C17 C18 C19 61.98(6) . . . . ?
C16 C17 C18 C19 -58.32(7) . . . . ?
C17 C18 C19 C23 -63.01(6) . . . . ?
C17 C18 C19 C20 57.08(6) . . . . ?
C23 C19 C20 C21 60.10(7) . . . . ?
C18 C19 C20 C21 -59.60(6) . . . . ?
C19 C20 C21 C24 -58.92(6) . . . . ?
C19 C20 C21 C16 62.28(6) . . . . ?
C11 C16 C21 C20 -174.67(4) . . . . ?
C17 C16 C21 C20 -57.40(6) . . . . ?
C26 C16 C21 C20 70.55(6) . . . . ?
C11 C16 C21 C24 -55.27(6) . . . . ?
C17 C16 C21 C24 62.00(6) . . . . ?
C26 C16 C21 C24 -170.05(4) . . . . ?
C18 C17 C22 C25 -61.26(6) . . . . ?
C16 C17 C22 C25 61.45(6) . . . . ?
C20 C19 C23 C25 -59.77(7) . . . . ?
C18 C19 C23 C25 59.38(7) . . . . ?
C20 C21 C24 C25 60.27(6) . . . . ?
C16 C21 C24 C25 -61.85(6) . . . . ?
C21 C24 C25 C23 -62.26(6) . . . . ?
C21 C24 C25 C22 57.65(6) . . . . ?
C19 C23 C25 C24 60.61(7) . . . . ?
C19 C23 C25 C22 -58.94(7) . . . . ?
C17 C22 C25 C24 -57.61(6) . . . . ?
C17 C22 C25 C23 61.83(6) . . . . ?
Ti1 O1 C26 C29 -161.39(4) . . . . ?
Ti1 O1 C26 C27 81.02(6) . . . . ?
Ti1 O1 C26 C16 -36.74(6) . . . . ?
C11 C16 C26 O1 22.96(5) . . . . ?
C17 C16 C26 O1 -96.68(5) . . . . ?
C21 C16 C26 O1 140.79(5) . . . . ?
C11 C16 C26 C29 139.96(5) . . . . ?
C17 C16 C26 C29 20.32(7) . . . . ?
C21 C16 C26 C29 -102.21(5) . . . . ?
C11 C16 C26 C27 -93.78(5) . . . . ?
C17 C16 C26 C27 146.59(5) . . . . ?
C21 C16 C26 C27 24.06(6) . . . . ?
O1 C26 C27 C28 59.95(6) . . . . ?
C29 C26 C27 C28 -53.32(7) . . . . ?
C16 C26 C27 C28 177.18(5) . . . . ?
C37 N1 C28 C27 -175.11(5) . . . . ?
C30 N1 C28 C27 59.77(6) . . . . ?
C26 C27 C28 N1 173.74(5) . . . . ?
C37 N1 C30 C31 147.72(5) . . . . ?
C28 N1 C30 C31 -88.27(6) . . . . ?
N1 C30 C31 C36 -35.53(8) . . . . ?
N1 C30 C31 C32 143.99(6) . . . . ?
C36 C31 C32 C33 0.31(9) . . . . ?
C30 C31 C32 C33 -179.23(6) . . . . ?
C31 C32 C33 C34 0.44(10) . . . . ?
C32 C33 C34 C35 -0.76(11) . . . . ?
C33 C34 C35 C36 0.32(11) . . . . ?
C34 C35 C36 C31 0.44(11) . . . . ?
C32 C31 C36 C35 -0.75(9) . . . . ?
C30 C31 C36 C35 178.79(6) . . . . ?
C30 N1 C37 C38 -56.39(7) . . . . ?
C28 N1 C37 C38 178.39(5) . . . . ?
N1 C37 C38 C43 126.65(6) . . . . ?
N1 C37 C38 C39 -51.23(8) . . . . ?
C43 C38 C39 C40 -2.60(10) . . . . ?
C37 C38 C39 C40 175.31(6) . . . . ?
C38 C39 C40 C41 0.77(11) . . . . ?
C39 C40 C41 C42 1.63(11) . . . . ?
C40 C41 C42 C43 -2.15(12) . . . . ?
C39 C38 C43 C42 2.08(10) . . . . ?
C37 C38 C43 C42 -175.84(6) . . . . ?
C41 C42 C43 C38 0.28(11) . . . . ?

_refine_diff_density_max         0.663
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.063

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3a
_database_code_depnum_ccdc_archive 'CCDC 1871466'
_audit_update_record             
;
2018-10-04 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Ti(CH3)(C10H15)(C23H35NO)
_chemical_formula_sum            'C34 H53 N O Ti'
_chemical_formula_weight         539.67

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.5804(3)
_cell_length_b                   13.5510(4)
_cell_length_c                   18.5297(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2907.79(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9985
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      36.22

_exptl_crystal_description       block
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.321
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8987
_exptl_absorpt_correction_T_max  0.9676
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   
;
 numerical absorption correction followed by correction based on
 symmetry-related measurements (multi-scan)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            150848
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.862
_diffrn_reflns_theta_max         36.311
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             14105
_reflns_number_gt                13243
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.3500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5761 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.007(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         14105
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0664
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.51915(2) 0.54504(2) 0.52496(2) 0.00853(3) Uani 1 1 d . . . . .
O1 O 0.60676(6) 0.43238(5) 0.50628(4) 0.01038(12) Uani 1 1 d . . . . .
N1 N 0.93773(8) 0.49117(7) 0.42347(5) 0.01407(15) Uani 1 1 d . . . . .
C1 C 0.58694(9) 0.52132(8) 0.64728(5) 0.01389(17) Uani 1 1 d . . . . .
C2 C 0.48763(10) 0.46197(7) 0.63755(5) 0.01376(16) Uani 1 1 d . . . . .
C3 C 0.39141(9) 0.52513(8) 0.62748(5) 0.01290(16) Uani 1 1 d . . . . .
C4 C 0.43173(9) 0.62449(8) 0.62988(5) 0.01175(15) Uani 1 1 d . . . . .
C5 C 0.55239(9) 0.62193(8) 0.64313(5) 0.01293(16) Uani 1 1 d . . . . .
C6 C 0.70601(11) 0.48404(11) 0.66256(7) 0.0244(2) Uani 1 1 d . . . . .
H6A H 0.724711 0.430541 0.628939 0.037 Uiso 1 1 calc R U . . .
H6B H 0.709673 0.459245 0.712186 0.037 Uiso 1 1 calc R U . . .
H6C H 0.761669 0.537890 0.656552 0.037 Uiso 1 1 calc R U . . .
C7 C 0.48459(14) 0.35138(8) 0.64117(7) 0.0249(2) Uani 1 1 d . . . . .
H7A H 0.420828 0.326702 0.611452 0.037 Uiso 1 1 calc R U . . .
H7B H 0.473233 0.330546 0.691318 0.037 Uiso 1 1 calc R U . . .
H7C H 0.557735 0.324670 0.623115 0.037 Uiso 1 1 calc R U . . .
C8 C 0.26756(10) 0.49202(10) 0.62744(7) 0.0212(2) Uani 1 1 d . . . . .
H8A H 0.218410 0.545573 0.609553 0.032 Uiso 1 1 calc R U . . .
H8B H 0.244324 0.474652 0.676686 0.032 Uiso 1 1 calc R U . . .
H8C H 0.259172 0.434248 0.596064 0.032 Uiso 1 1 calc R U . . .
C9 C 0.36176(11) 0.71772(9) 0.62653(6) 0.0185(2) Uani 1 1 d . . . . .
H9A H 0.395250 0.762325 0.590551 0.028 Uiso 1 1 calc R U . . .
H9B H 0.362261 0.749830 0.673921 0.028 Uiso 1 1 calc R U . . .
H9C H 0.282117 0.701814 0.612951 0.028 Uiso 1 1 calc R U . . .
C10 C 0.62405(11) 0.71054(10) 0.66149(7) 0.0226(2) Uani 1 1 d . . . . .
H10A H 0.704962 0.697591 0.649222 0.034 Uiso 1 1 calc R U . . .
H10B H 0.617667 0.724348 0.713251 0.034 Uiso 1 1 calc R U . . .
H10C H 0.596384 0.767619 0.634000 0.034 Uiso 1 1 calc R U . . .
C11 C 0.45748(8) 0.47586(7) 0.41314(5) 0.00947(15) Uani 1 1 d . . . . .
C12 C 0.49299(9) 0.57271(7) 0.39653(5) 0.01276(16) Uani 1 1 d . . . . .
H12 H 0.555609 0.589799 0.365859 0.015 Uiso 1 1 calc R U . . .
C13 C 0.42025(10) 0.64051(8) 0.43294(6) 0.01630(19) Uani 1 1 d . . . . .
H13 H 0.425868 0.710402 0.431049 0.020 Uiso 1 1 calc R U . . .
C14 C 0.33854(9) 0.58628(8) 0.47223(6) 0.01554(17) Uani 1 1 d . . . . .
H14 H 0.277862 0.612865 0.500739 0.019 Uiso 1 1 calc R U . . .
C15 C 0.36268(8) 0.48440(8) 0.46180(5) 0.01222(16) Uani 1 1 d . . . . .
H15 H 0.322435 0.431057 0.483579 0.015 Uiso 1 1 calc R U . . .
C16 C 0.51927(8) 0.38193(6) 0.38969(5) 0.00886(13) Uani 1 1 d . . . . .
C17 C 0.43422(8) 0.29231(7) 0.39559(5) 0.01078(15) Uani 1 1 d . . . . .
H17 H 0.414580 0.280886 0.447476 0.013 Uiso 1 1 calc R U . . .
C18 C 0.48137(10) 0.19530(7) 0.36243(6) 0.01464(16) Uani 1 1 d . . . . .
H18A H 0.551414 0.174373 0.388965 0.018 Uiso 1 1 calc R U . . .
H18B H 0.422709 0.142571 0.367244 0.018 Uiso 1 1 calc R U . . .
C19 C 0.51090(10) 0.21012(8) 0.28250(6) 0.01546(17) Uani 1 1 d . . . . .
H19 H 0.545202 0.148143 0.262536 0.019 Uiso 1 1 calc R U . . .
C20 C 0.59865(9) 0.29441(8) 0.27655(6) 0.01489(17) Uani 1 1 d . . . . .
H20A H 0.619812 0.304315 0.225297 0.018 Uiso 1 1 calc R U . . .
H20B H 0.669574 0.276787 0.303455 0.018 Uiso 1 1 calc R U . . .
C21 C 0.54795(8) 0.39078(7) 0.30731(5) 0.01097(15) Uani 1 1 d . . . . .
H21 H 0.604923 0.445358 0.300125 0.013 Uiso 1 1 calc R U . . .
C22 C 0.32182(9) 0.31446(8) 0.35281(6) 0.01247(16) Uani 1 1 d . . . . .
H22A H 0.267436 0.258550 0.358083 0.015 Uiso 1 1 calc R U . . .
H22B H 0.284386 0.374232 0.372720 0.015 Uiso 1 1 calc R U . . .
C23 C 0.40128(10) 0.23651(8) 0.24026(6) 0.01616(18) Uani 1 1 d . . . . .
H23A H 0.420405 0.247392 0.188795 0.019 Uiso 1 1 calc R U . . .
H23B H 0.344953 0.181711 0.243331 0.019 Uiso 1 1 calc R U . . .
C24 C 0.43700(9) 0.41464(8) 0.26465(5) 0.01281(16) Uani 1 1 d . . . . .
H24A H 0.402957 0.476841 0.282891 0.015 Uiso 1 1 calc R U . . .
H24B H 0.456143 0.423905 0.213025 0.015 Uiso 1 1 calc R U . . .
C25 C 0.34907(9) 0.33052(8) 0.27260(6) 0.01308(16) Uani 1 1 d . . . . .
H25 H 0.276579 0.347871 0.246157 0.016 Uiso 1 1 calc R U . . .
C26 C 0.63207(8) 0.37781(7) 0.44233(5) 0.00941(14) Uani 1 1 d . . . . .
C27 C 0.73833(8) 0.42609(8) 0.40622(5) 0.01180(15) Uani 1 1 d . . . . .
H27A H 0.757954 0.388376 0.362142 0.014 Uiso 1 1 calc R U . . .
H27B H 0.717574 0.493923 0.391207 0.014 Uiso 1 1 calc R U . . .
C28 C 0.84507(9) 0.43094(8) 0.45472(6) 0.01409(17) Uani 1 1 d . . . . .
H28A H 0.822834 0.458912 0.502086 0.017 Uiso 1 1 calc R U . . .
H28B H 0.874254 0.363215 0.463004 0.017 Uiso 1 1 calc R U . . .
C29 C 0.66508(9) 0.27452(7) 0.46982(6) 0.01329(16) Uani 1 1 d . . . . .
H29A H 0.722374 0.280649 0.508486 0.020 Uiso 1 1 calc R U . . .
H29B H 0.697768 0.235880 0.430059 0.020 Uiso 1 1 calc R U . . .
H29C H 0.596124 0.241213 0.488442 0.020 Uiso 1 1 calc R U . . .
C30 C 0.99338(10) 0.43818(9) 0.36328(6) 0.0189(2) Uani 1 1 d . . . . .
H30A H 0.932714 0.411035 0.331291 0.023 Uiso 1 1 calc R U . . .
H30B H 1.037915 0.381943 0.382976 0.023 Uiso 1 1 calc R U . . .
C31 C 1.07381(11) 0.50273(10) 0.31876(7) 0.0230(2) Uani 1 1 d . . . . .
H31A H 1.098485 0.466578 0.275632 0.035 Uiso 1 1 calc R U . . .
H31B H 1.141633 0.520228 0.347691 0.035 Uiso 1 1 calc R U . . .
H31C H 1.033144 0.562984 0.304283 0.035 Uiso 1 1 calc R U . . .
C32 C 1.02488(9) 0.51598(8) 0.47800(6) 0.01707(17) Uani 1 1 d . . . . .
H32A H 1.090533 0.549327 0.453993 0.020 Uiso 1 1 calc R U . . .
H32B H 1.054339 0.454180 0.499740 0.020 Uiso 1 1 calc R U . . .
C33 C 0.97943(11) 0.58223(9) 0.53764(6) 0.02000(19) Uani 1 1 d . . . . .
H33A H 0.929987 0.633465 0.516707 0.030 Uiso 1 1 calc R U . . .
H33B H 1.044445 0.613234 0.562786 0.030 Uiso 1 1 calc R U . . .
H33C H 0.934527 0.542758 0.571939 0.030 Uiso 1 1 calc R U . . .
C34 C 0.65267(10) 0.65516(8) 0.50373(6) 0.01698(18) Uani 1 1 d . . . . .
H34A H 0.716526 0.646195 0.537809 0.025 Uiso 1 1 calc R U . . .
H34B H 0.620065 0.721422 0.509556 0.025 Uiso 1 1 calc R U . . .
H34C H 0.681308 0.647271 0.454298 0.025 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.8654(7) . ?
Ti1 C34 2.1846(11) . ?
Ti1 C15 2.3083(10) . ?
Ti1 C14 2.3752(10) . ?
Ti1 C11 2.3837(9) . ?
Ti1 C2 2.3984(9) . ?
Ti1 C1 2.4200(10) . ?
Ti1 C3 2.4227(10) . ?
Ti1 C13 2.4276(11) . ?
Ti1 C12 2.4282(10) . ?
Ti1 C4 2.4420(10) . ?
Ti1 C5 2.4553(10) . ?
O1 C26 1.4272(11) . ?
N1 C32 1.4672(14) . ?
N1 C28 1.4673(13) . ?
N1 C30 1.4747(14) . ?
C1 C2 1.4149(15) . ?
C1 C5 1.4230(15) . ?
C1 C6 1.4956(16) . ?
C2 C3 1.4174(15) . ?
C2 C7 1.5005(15) . ?
C3 C4 1.4258(15) . ?
C3 C8 1.5027(15) . ?
C4 C5 1.4192(15) . ?
C4 C9 1.5021(15) . ?
C5 C10 1.4987(16) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.4093(13) . ?
C11 C15 1.4254(13) . ?
C11 C16 1.5234(13) . ?
C12 C13 1.4174(15) . ?
C12 H12 0.9500 . ?
C13 C14 1.4019(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.4218(15) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.5668(13) . ?
C16 C17 1.5675(13) . ?
C16 C26 1.6312(13) . ?
C17 C18 1.5504(14) . ?
C17 C22 1.5534(14) . ?
C17 H17 1.0000 . ?
C18 C19 1.5333(15) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5327(16) . ?
C19 C23 1.5336(16) . ?
C19 H19 1.0000 . ?
C20 C21 1.5411(15) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C24 1.5428(14) . ?
C21 H21 1.0000 . ?
C22 C25 1.5350(15) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.5322(15) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5356(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C26 C29 1.5377(14) . ?
C26 C27 1.5459(13) . ?
C27 C28 1.5297(14) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.5209(17) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.5180(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
O1 Ti1 C34 98.09(4) . . ?
O1 Ti1 C15 92.38(3) . . ?
C34 Ti1 C15 135.03(4) . . ?
O1 Ti1 C14 126.52(3) . . ?
C34 Ti1 C14 112.86(4) . . ?
C15 Ti1 C14 35.31(4) . . ?
O1 Ti1 C11 71.32(3) . . ?
C34 Ti1 C11 108.91(4) . . ?
C15 Ti1 C11 35.33(3) . . ?
C14 Ti1 C11 58.07(3) . . ?
O1 Ti1 C2 81.96(3) . . ?
C34 Ti1 C2 125.80(4) . . ?
C15 Ti1 C2 98.89(4) . . ?
C14 Ti1 C2 109.53(4) . . ?
C11 Ti1 C2 121.73(3) . . ?
O1 Ti1 C1 83.61(3) . . ?
C34 Ti1 C1 91.71(4) . . ?
C15 Ti1 C1 133.02(4) . . ?
C14 Ti1 C1 134.60(4) . . ?
C11 Ti1 C1 149.21(4) . . ?
C2 Ti1 C1 34.15(4) . . ?
O1 Ti1 C3 112.73(3) . . ?
C34 Ti1 C3 130.50(4) . . ?
C15 Ti1 C3 83.02(3) . . ?
C14 Ti1 C3 79.11(4) . . ?
C11 Ti1 C3 117.05(3) . . ?
C2 Ti1 C3 34.19(4) . . ?
C1 Ti1 C3 56.56(4) . . ?
O1 Ti1 C13 124.22(3) . . ?
C34 Ti1 C13 80.99(4) . . ?
C15 Ti1 C13 57.53(4) . . ?
C14 Ti1 C13 33.92(4) . . ?
C11 Ti1 C13 57.16(3) . . ?
C2 Ti1 C13 142.12(4) . . ?
C1 Ti1 C13 151.85(4) . . ?
C3 Ti1 C13 108.78(4) . . ?
O1 Ti1 C12 90.71(3) . . ?
C34 Ti1 C12 78.83(4) . . ?
C15 Ti1 C12 57.32(4) . . ?
C14 Ti1 C12 56.68(4) . . ?
C11 Ti1 C12 34.05(3) . . ?
C2 Ti1 C12 154.96(4) . . ?
C1 Ti1 C12 168.21(4) . . ?
C3 Ti1 C12 135.19(4) . . ?
C13 Ti1 C12 33.94(4) . . ?
O1 Ti1 C4 137.22(3) . . ?
C34 Ti1 C4 97.79(4) . . ?
C15 Ti1 C4 103.60(4) . . ?
C14 Ti1 C4 81.88(4) . . ?
C11 Ti1 C4 137.83(3) . . ?
C2 Ti1 C4 56.73(3) . . ?
C1 Ti1 C4 56.46(3) . . ?
C3 Ti1 C4 34.08(3) . . ?
C13 Ti1 C4 97.39(4) . . ?
C12 Ti1 C4 131.33(3) . . ?
O1 Ti1 C5 115.31(3) . . ?
C34 Ti1 C5 76.10(4) . . ?
C15 Ti1 C5 136.58(4) . . ?
C14 Ti1 C5 113.90(4) . . ?
C11 Ti1 C5 171.52(3) . . ?
C2 Ti1 C5 56.45(4) . . ?
C1 Ti1 C5 33.93(4) . . ?
C3 Ti1 C5 56.20(4) . . ?
C13 Ti1 C5 118.31(4) . . ?
C12 Ti1 C5 145.90(3) . . ?
C4 Ti1 C5 33.69(3) . . ?
C26 O1 Ti1 133.61(6) . . ?
C32 N1 C28 111.02(8) . . ?
C32 N1 C30 109.38(8) . . ?
C28 N1 C30 110.32(9) . . ?
C2 C1 C5 108.01(9) . . ?
C2 C1 C6 125.56(11) . . ?
C5 C1 C6 126.38(11) . . ?
C2 C1 Ti1 72.09(5) . . ?
C5 C1 Ti1 74.39(6) . . ?
C6 C1 Ti1 121.41(8) . . ?
C1 C2 C3 108.21(9) . . ?
C1 C2 C7 125.52(11) . . ?
C3 C2 C7 126.19(11) . . ?
C1 C2 Ti1 73.76(6) . . ?
C3 C2 Ti1 73.84(6) . . ?
C7 C2 Ti1 120.75(7) . . ?
C2 C3 C4 107.98(9) . . ?
C2 C3 C8 124.76(10) . . ?
C4 C3 C8 126.48(10) . . ?
C2 C3 Ti1 71.97(6) . . ?
C4 C3 Ti1 73.70(6) . . ?
C8 C3 Ti1 128.00(7) . . ?
C5 C4 C3 107.75(9) . . ?
C5 C4 C9 123.97(10) . . ?
C3 C4 C9 128.04(10) . . ?
C5 C4 Ti1 73.67(6) . . ?
C3 C4 Ti1 72.22(6) . . ?
C9 C4 Ti1 124.17(7) . . ?
C4 C5 C1 108.03(9) . . ?
C4 C5 C10 124.40(10) . . ?
C1 C5 C10 126.85(10) . . ?
C4 C5 Ti1 72.64(6) . . ?
C1 C5 Ti1 71.68(6) . . ?
C10 C5 Ti1 128.99(8) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 106.70(8) . . ?
C12 C11 C16 125.36(8) . . ?
C15 C11 C16 127.59(8) . . ?
C12 C11 Ti1 74.71(5) . . ?
C15 C11 Ti1 69.45(5) . . ?
C16 C11 Ti1 115.84(6) . . ?
C11 C12 C13 109.04(9) . . ?
C11 C12 Ti1 71.25(5) . . ?
C13 C12 Ti1 73.01(6) . . ?
C11 C12 H12 125.5 . . ?
C13 C12 H12 125.5 . . ?
Ti1 C12 H12 121.9 . . ?
C14 C13 C12 107.97(9) . . ?
C14 C13 Ti1 70.99(6) . . ?
C12 C13 Ti1 73.05(6) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Ti1 C13 H13 121.7 . . ?
C13 C14 C15 107.80(9) . . ?
C13 C14 Ti1 75.09(6) . . ?
C15 C14 Ti1 69.78(6) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
Ti1 C14 H14 120.8 . . ?
C14 C15 C11 108.44(9) . . ?
C14 C15 Ti1 74.92(6) . . ?
C11 C15 Ti1 75.23(5) . . ?
C14 C15 H15 125.8 . . ?
C11 C15 H15 125.8 . . ?
Ti1 C15 H15 116.1 . . ?
C11 C16 C21 108.27(7) . . ?
C11 C16 C17 109.41(8) . . ?
C21 C16 C17 105.09(7) . . ?
C11 C16 C26 103.54(7) . . ?
C21 C16 C26 114.55(8) . . ?
C17 C16 C26 115.78(7) . . ?
C18 C17 C22 104.87(8) . . ?
C18 C17 C16 114.08(8) . . ?
C22 C17 C16 109.95(8) . . ?
C18 C17 H17 109.3 . . ?
C22 C17 H17 109.3 . . ?
C16 C17 H17 109.3 . . ?
C19 C18 C17 110.51(8) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 108.35(8) . . ?
C20 C19 C23 109.78(9) . . ?
C18 C19 C23 109.81(9) . . ?
C20 C19 H19 109.6 . . ?
C18 C19 H19 109.6 . . ?
C23 C19 H19 109.6 . . ?
C19 C20 C21 110.63(8) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C24 107.78(8) . . ?
C20 C21 C16 112.10(8) . . ?
C24 C21 C16 109.80(8) . . ?
C20 C21 H21 109.0 . . ?
C24 C21 H21 109.0 . . ?
C16 C21 H21 109.0 . . ?
C25 C22 C17 110.44(8) . . ?
C25 C22 H22A 109.6 . . ?
C17 C22 H22A 109.6 . . ?
C25 C22 H22B 109.6 . . ?
C17 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C25 C23 C19 108.72(8) . . ?
C25 C23 H23A 109.9 . . ?
C19 C23 H23A 109.9 . . ?
C25 C23 H23B 109.9 . . ?
C19 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C21 110.34(8) . . ?
C25 C24 H24A 109.6 . . ?
C21 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C21 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C23 C25 C22 110.00(9) . . ?
C23 C25 C24 108.54(8) . . ?
C22 C25 C24 109.54(8) . . ?
C23 C25 H25 109.6 . . ?
C22 C25 H25 109.6 . . ?
C24 C25 H25 109.6 . . ?
O1 C26 C29 104.34(8) . . ?
O1 C26 C27 107.67(8) . . ?
C29 C26 C27 109.31(8) . . ?
O1 C26 C16 108.32(7) . . ?
C29 C26 C16 115.36(8) . . ?
C27 C26 C16 111.35(7) . . ?
C28 C27 C26 114.02(8) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N1 C28 C27 112.52(8) . . ?
N1 C28 H28A 109.1 . . ?
C27 C28 H28A 109.1 . . ?
N1 C28 H28B 109.1 . . ?
C27 C28 H28B 109.1 . . ?
H28A C28 H28B 107.8 . . ?
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 . . ?
N1 C30 C31 113.44(10) . . ?
N1 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N1 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 C33 113.48(9) . . ?
N1 C32 H32A 108.9 . . ?
C33 C32 H32A 108.9 . . ?
N1 C32 H32B 108.9 . . ?
C33 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Ti1 C34 H34A 109.5 . . ?
Ti1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Ti1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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
C34 Ti1 O1 C26 -86.96(9) . . . . ?
C15 Ti1 O1 C26 49.18(9) . . . . ?
C14 Ti1 O1 C26 39.44(10) . . . . ?
C11 Ti1 O1 C26 20.35(8) . . . . ?
C2 Ti1 O1 C26 147.82(9) . . . . ?
C1 Ti1 O1 C26 -177.78(9) . . . . ?
C3 Ti1 O1 C26 132.62(8) . . . . ?
C13 Ti1 O1 C26 -2.39(10) . . . . ?
C12 Ti1 O1 C26 -8.14(9) . . . . ?
C4 Ti1 O1 C26 162.23(7) . . . . ?
C5 Ti1 O1 C26 -165.35(8) . . . . ?
C5 C1 C2 C3 -0.09(11) . . . . ?
C6 C1 C2 C3 177.39(10) . . . . ?
Ti1 C1 C2 C3 -66.36(7) . . . . ?
C5 C1 C2 C7 -177.22(10) . . . . ?
C6 C1 C2 C7 0.26(17) . . . . ?
Ti1 C1 C2 C7 116.51(10) . . . . ?
C5 C1 C2 Ti1 66.27(7) . . . . ?
C6 C1 C2 Ti1 -116.25(11) . . . . ?
C1 C2 C3 C4 0.89(11) . . . . ?
C7 C2 C3 C4 177.99(10) . . . . ?
Ti1 C2 C3 C4 -65.42(7) . . . . ?
C1 C2 C3 C8 -169.48(10) . . . . ?
C7 C2 C3 C8 7.62(17) . . . . ?
Ti1 C2 C3 C8 124.21(10) . . . . ?
C1 C2 C3 Ti1 66.31(7) . . . . ?
C7 C2 C3 Ti1 -116.59(10) . . . . ?
C2 C3 C4 C5 -1.35(11) . . . . ?
C8 C3 C4 C5 168.81(10) . . . . ?
Ti1 C3 C4 C5 -65.63(7) . . . . ?
C2 C3 C4 C9 -175.86(10) . . . . ?
C8 C3 C4 C9 -5.69(17) . . . . ?
Ti1 C3 C4 C9 119.86(11) . . . . ?
C2 C3 C4 Ti1 64.28(7) . . . . ?
C8 C3 C4 Ti1 -125.56(11) . . . . ?
C3 C4 C5 C1 1.29(11) . . . . ?
C9 C4 C5 C1 176.08(10) . . . . ?
Ti1 C4 C5 C1 -63.37(7) . . . . ?
C3 C4 C5 C10 -169.54(10) . . . . ?
C9 C4 C5 C10 5.25(16) . . . . ?
Ti1 C4 C5 C10 125.80(11) . . . . ?
C3 C4 C5 Ti1 64.67(7) . . . . ?
C9 C4 C5 Ti1 -120.55(10) . . . . ?
C2 C1 C5 C4 -0.75(11) . . . . ?
C6 C1 C5 C4 -178.20(10) . . . . ?
Ti1 C1 C5 C4 64.00(7) . . . . ?
C2 C1 C5 C10 169.79(10) . . . . ?
C6 C1 C5 C10 -7.66(18) . . . . ?
Ti1 C1 C5 C10 -125.46(11) . . . . ?
C2 C1 C5 Ti1 -64.75(7) . . . . ?
C6 C1 C5 Ti1 117.80(11) . . . . ?
C15 C11 C12 C13 -1.17(11) . . . . ?
C16 C11 C12 C13 -174.76(9) . . . . ?
Ti1 C11 C12 C13 -63.66(7) . . . . ?
C15 C11 C12 Ti1 62.49(6) . . . . ?
C16 C11 C12 Ti1 -111.10(9) . . . . ?
C11 C12 C13 C14 -0.28(12) . . . . ?
Ti1 C12 C13 C14 -62.82(7) . . . . ?
C11 C12 C13 Ti1 62.54(7) . . . . ?
C12 C13 C14 C15 1.63(12) . . . . ?
Ti1 C13 C14 C15 -62.53(7) . . . . ?
C12 C13 C14 Ti1 64.16(7) . . . . ?
C13 C14 C15 C11 -2.37(12) . . . . ?
Ti1 C14 C15 C11 -68.39(7) . . . . ?
C13 C14 C15 Ti1 66.02(8) . . . . ?
C12 C11 C15 C14 2.17(11) . . . . ?
C16 C11 C15 C14 175.57(9) . . . . ?
Ti1 C11 C15 C14 68.19(7) . . . . ?
C12 C11 C15 Ti1 -66.01(7) . . . . ?
C16 C11 C15 Ti1 107.38(9) . . . . ?
C12 C11 C16 C21 -47.08(12) . . . . ?
C15 C11 C16 C21 140.68(9) . . . . ?
Ti1 C11 C16 C21 -136.18(6) . . . . ?
C12 C11 C16 C17 -161.11(9) . . . . ?
C15 C11 C16 C17 26.66(13) . . . . ?
Ti1 C11 C16 C17 109.80(7) . . . . ?
C12 C11 C16 C26 74.89(10) . . . . ?
C15 C11 C16 C26 -97.34(10) . . . . ?
Ti1 C11 C16 C26 -14.20(8) . . . . ?
C11 C16 C17 C18 171.33(8) . . . . ?
C21 C16 C17 C18 55.27(10) . . . . ?
C26 C16 C17 C18 -72.19(10) . . . . ?
C11 C16 C17 C22 53.86(10) . . . . ?
C21 C16 C17 C22 -62.20(9) . . . . ?
C26 C16 C17 C22 170.34(8) . . . . ?
C22 C17 C18 C19 62.26(10) . . . . ?
C16 C17 C18 C19 -58.10(11) . . . . ?
C17 C18 C19 C20 57.31(11) . . . . ?
C17 C18 C19 C23 -62.59(11) . . . . ?
C18 C19 C20 C21 -60.15(11) . . . . ?
C23 C19 C20 C21 59.77(11) . . . . ?
C19 C20 C21 C24 -58.42(11) . . . . ?
C19 C20 C21 C16 62.52(11) . . . . ?
C11 C16 C21 C20 -173.67(8) . . . . ?
C17 C16 C21 C20 -56.83(10) . . . . ?
C26 C16 C21 C20 71.37(10) . . . . ?
C11 C16 C21 C24 -53.91(10) . . . . ?
C17 C16 C21 C24 62.93(9) . . . . ?
C26 C16 C21 C24 -168.86(8) . . . . ?
C18 C17 C22 C25 -61.97(10) . . . . ?
C16 C17 C22 C25 61.09(10) . . . . ?
C20 C19 C23 C25 -60.53(11) . . . . ?
C18 C19 C23 C25 58.49(11) . . . . ?
C20 C21 C24 C25 59.95(10) . . . . ?
C16 C21 C24 C25 -62.42(10) . . . . ?
C19 C23 C25 C22 -58.37(11) . . . . ?
C19 C23 C25 C24 61.46(11) . . . . ?
C17 C22 C25 C23 62.16(10) . . . . ?
C17 C22 C25 C24 -57.06(11) . . . . ?
C21 C24 C25 C23 -62.31(10) . . . . ?
C21 C24 C25 C22 57.80(11) . . . . ?
Ti1 O1 C26 C29 -157.45(7) . . . . ?
Ti1 O1 C26 C27 86.47(9) . . . . ?
Ti1 O1 C26 C16 -34.06(11) . . . . ?
C11 C16 C26 O1 24.51(9) . . . . ?
C21 C16 C26 O1 142.19(8) . . . . ?
C17 C16 C26 O1 -95.22(9) . . . . ?
C11 C16 C26 C29 140.97(8) . . . . ?
C21 C16 C26 C29 -101.35(9) . . . . ?
C17 C16 C26 C29 21.24(11) . . . . ?
C11 C16 C26 C27 -93.70(9) . . . . ?
C21 C16 C26 C27 23.98(11) . . . . ?
C17 C16 C26 C27 146.57(8) . . . . ?
O1 C26 C27 C28 57.49(11) . . . . ?
C29 C26 C27 C28 -55.28(11) . . . . ?
C16 C26 C27 C28 176.09(8) . . . . ?
C32 N1 C28 C27 165.01(9) . . . . ?
C30 N1 C28 C27 -73.56(11) . . . . ?
C26 C27 C28 N1 -170.61(8) . . . . ?
C32 N1 C30 C31 -68.90(12) . . . . ?
C28 N1 C30 C31 168.71(10) . . . . ?
C28 N1 C32 C33 -65.51(12) . . . . ?
C30 N1 C32 C33 172.51(10) . . . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.048

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2a
_database_code_depnum_ccdc_archive 'CCDC 1871464'
_audit_update_record             
;
2018-10-04 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     TiCl(C10H15)(C23H35NO)
_chemical_formula_sum            'C33 H50 Cl N O Ti'
_chemical_formula_weight         560.09

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.5799(3)
_cell_length_b                   13.4100(3)
_cell_length_c                   18.5438(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2879.60(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9093
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      36.34

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             1208
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.417
_shelx_estimated_absorpt_T_min   0.835
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8490
_exptl_absorpt_correction_T_max  0.8892
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   
;
 numerical absorption correction followed by correction based on
 symmetry-related measurements (multi-scan)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            141913
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         36.319
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             13980
_reflns_number_gt                13476
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.828
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5937 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         13980
_refine_ls_number_parameters     342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0733
_refine_ls_wR_factor_gt          0.0725
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.48313(2) 0.44971(2) 0.47525(2) 0.00940(4) Uani 1 1 d . . . . .
Cl1 Cl 0.33839(3) 0.32918(2) 0.50092(2) 0.01822(5) Uani 1 1 d . . . . .
O1 O 0.39845(7) 0.56611(6) 0.49261(4) 0.01212(13) Uani 1 1 d . . . . .
N1 N 0.06523(9) 0.50634(8) 0.57601(6) 0.01557(17) Uani 1 1 d . . . . .
C1 C 0.41499(10) 0.47920(9) 0.35368(6) 0.01485(18) Uani 1 1 d . . . . .
C2 C 0.51623(12) 0.53666(8) 0.36442(6) 0.01553(18) Uani 1 1 d . . . . .
C3 C 0.61062(10) 0.47015(9) 0.37309(6) 0.01397(18) Uani 1 1 d . . . . .
C4 C 0.56686(10) 0.37068(8) 0.36936(6) 0.01264(16) Uani 1 1 d . . . . .
C5 C 0.44673(10) 0.37692(9) 0.35560(6) 0.01348(17) Uani 1 1 d . . . . .
C6 C 0.29712(13) 0.51979(14) 0.33917(8) 0.0274(3) Uani 1 1 d . . . . .
H6A H 0.282892 0.577286 0.370558 0.041 Uiso 1 1 calc R U . . .
H6B H 0.239328 0.468098 0.348809 0.041 Uiso 1 1 calc R U . . .
H6C H 0.291822 0.540621 0.288621 0.041 Uiso 1 1 calc R U . . .
C7 C 0.52357(17) 0.64831(10) 0.36171(8) 0.0276(3) Uani 1 1 d . . . . .
H7A H 0.587397 0.671008 0.392289 0.041 Uiso 1 1 calc R U . . .
H7B H 0.450985 0.677091 0.379173 0.041 Uiso 1 1 calc R U . . .
H7C H 0.537138 0.669742 0.311903 0.041 Uiso 1 1 calc R U . . .
C8 C 0.73545(12) 0.50071(12) 0.37220(8) 0.0233(3) Uani 1 1 d . . . . .
H8A H 0.783732 0.443714 0.385812 0.035 Uiso 1 1 calc R U . . .
H8B H 0.747502 0.555247 0.406562 0.035 Uiso 1 1 calc R U . . .
H8C H 0.756541 0.523089 0.323646 0.035 Uiso 1 1 calc R U . . .
C9 C 0.63368(12) 0.27480(10) 0.37132(7) 0.0194(2) Uani 1 1 d . . . . .
H9A H 0.595451 0.227770 0.403969 0.029 Uiso 1 1 calc R U . . .
H9B H 0.712255 0.287877 0.388533 0.029 Uiso 1 1 calc R U . . .
H9C H 0.636980 0.246173 0.322740 0.029 Uiso 1 1 calc R U . . .
C10 C 0.37034(13) 0.29018(11) 0.33798(8) 0.0229(2) Uani 1 1 d . . . . .
H10A H 0.291488 0.304287 0.354239 0.034 Uiso 1 1 calc R U . . .
H10B H 0.399194 0.230376 0.362439 0.034 Uiso 1 1 calc R U . . .
H10C H 0.370344 0.279100 0.285747 0.034 Uiso 1 1 calc R U . . .
C11 C 0.54621(9) 0.52248(8) 0.58547(5) 0.01001(15) Uani 1 1 d . . . . .
C12 C 0.51343(11) 0.42419(8) 0.60237(6) 0.01404(17) Uani 1 1 d . . . . .
H12 H 0.451708 0.405714 0.633360 0.017 Uiso 1 1 calc R U . . .
C13 C 0.58782(12) 0.35711(9) 0.56549(7) 0.0173(2) Uani 1 1 d . . . . .
H13 H 0.584479 0.286390 0.567597 0.021 Uiso 1 1 calc R U . . .
C14 C 0.66693(10) 0.41352(9) 0.52547(7) 0.01640(18) Uani 1 1 d . . . . .
H14 H 0.727975 0.387899 0.496693 0.020 Uiso 1 1 calc R U . . .
C15 C 0.63959(9) 0.51613(8) 0.53560(6) 0.01259(17) Uani 1 1 d . . . . .
H15 H 0.677087 0.570855 0.513018 0.015 Uiso 1 1 calc R U . . .
C16 C 0.48306(9) 0.61634(7) 0.60972(5) 0.01002(14) Uani 1 1 d . . . . .
C17 C 0.56737(9) 0.70769(8) 0.60436(6) 0.01218(16) Uani 1 1 d . . . . .
H17 H 0.587009 0.719888 0.552597 0.015 Uiso 1 1 calc R U . . .
C18 C 0.51913(12) 0.80503(8) 0.63795(7) 0.01646(18) Uani 1 1 d . . . . .
H18A H 0.577357 0.858760 0.633631 0.020 Uiso 1 1 calc R U . . .
H18B H 0.449072 0.826031 0.611392 0.020 Uiso 1 1 calc R U . . .
C19 C 0.48920(11) 0.78879(9) 0.71779(7) 0.01730(19) Uani 1 1 d . . . . .
H19 H 0.453974 0.850847 0.738047 0.021 Uiso 1 1 calc R U . . .
C20 C 0.40247(11) 0.70256(10) 0.72305(6) 0.01657(19) Uani 1 1 d . . . . .
H20A H 0.331519 0.719909 0.696038 0.020 Uiso 1 1 calc R U . . .
H20B H 0.381036 0.691890 0.774154 0.020 Uiso 1 1 calc R U . . .
C21 C 0.45463(9) 0.60585(8) 0.69202(6) 0.01228(16) Uani 1 1 d . . . . .
H21 H 0.398475 0.549998 0.698880 0.015 Uiso 1 1 calc R U . . .
C22 C 0.67992(10) 0.68562(9) 0.64709(6) 0.01388(17) Uani 1 1 d . . . . .
H22A H 0.717866 0.625572 0.627023 0.017 Uiso 1 1 calc R U . . .
H22B H 0.733888 0.742469 0.642139 0.017 Uiso 1 1 calc R U . . .
C23 C 0.59898(11) 0.76275(10) 0.75997(7) 0.0177(2) Uani 1 1 d . . . . .
H23A H 0.654684 0.818622 0.757210 0.021 Uiso 1 1 calc R U . . .
H23B H 0.579882 0.751087 0.811319 0.021 Uiso 1 1 calc R U . . .
C24 C 0.56569(10) 0.58284(9) 0.73459(6) 0.01396(17) Uani 1 1 d . . . . .
H24A H 0.546537 0.572807 0.786112 0.017 Uiso 1 1 calc R U . . .
H24B H 0.600794 0.520542 0.716146 0.017 Uiso 1 1 calc R U . . .
C25 C 0.65217(10) 0.66865(9) 0.72722(6) 0.01467(18) Uani 1 1 d . . . . .
H25 H 0.724733 0.651509 0.753696 0.018 Uiso 1 1 calc R U . . .
C26 C 0.37104(9) 0.62016(8) 0.55701(6) 0.01113(16) Uani 1 1 d . . . . .
C27 C 0.26552(9) 0.56913(9) 0.59215(6) 0.01333(17) Uani 1 1 d . . . . .
H27A H 0.286979 0.500102 0.605532 0.016 Uiso 1 1 calc R U . . .
H27B H 0.245797 0.605153 0.637090 0.016 Uiso 1 1 calc R U . . .
C28 C 0.15832(10) 0.56562(9) 0.54370(6) 0.01588(19) Uani 1 1 d . . . . .
H28A H 0.130372 0.634388 0.535187 0.019 Uiso 1 1 calc R U . . .
H28B H 0.179535 0.536475 0.496473 0.019 Uiso 1 1 calc R U . . .
C29 C 0.33695(10) 0.72424(8) 0.52977(7) 0.01503(17) Uani 1 1 d . . . . .
H29A H 0.280656 0.717688 0.490595 0.023 Uiso 1 1 calc R U . . .
H29B H 0.405753 0.758925 0.511947 0.023 Uiso 1 1 calc R U . . .
H29C H 0.302693 0.762505 0.569386 0.023 Uiso 1 1 calc R U . . .
C30 C 0.00957(11) 0.56178(10) 0.63501(7) 0.0202(2) Uani 1 1 d . . . . .
H30A H -0.035209 0.617744 0.614267 0.024 Uiso 1 1 calc R U . . .
H30B H 0.070166 0.590539 0.666402 0.024 Uiso 1 1 calc R U . . .
C31 C -0.07063(13) 0.49797(12) 0.68080(8) 0.0248(3) Uani 1 1 d . . . . .
H31A H -0.095475 0.536055 0.723154 0.037 Uiso 1 1 calc R U . . .
H31B H -0.029685 0.437799 0.696486 0.037 Uiso 1 1 calc R U . . .
H31C H -0.138367 0.478960 0.652263 0.037 Uiso 1 1 calc R U . . .
C32 C -0.02177(11) 0.47850(10) 0.52217(7) 0.0195(2) Uani 1 1 d . . . . .
H32A H -0.056568 0.540027 0.502216 0.023 Uiso 1 1 calc R U . . .
H32B H -0.083911 0.440428 0.546379 0.023 Uiso 1 1 calc R U . . .
C33 C 0.02546(13) 0.41653(11) 0.46049(8) 0.0239(2) Uani 1 1 d . . . . .
H33A H 0.087733 0.373603 0.478291 0.036 Uiso 1 1 calc R U . . .
H33B H 0.055613 0.460798 0.422889 0.036 Uiso 1 1 calc R U . . .
H33C H -0.036428 0.375138 0.440411 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.8713(8) . ?
Ti1 C15 2.3082(11) . ?
Ti1 C14 2.3733(11) . ?
Ti1 Cl1 2.3766(3) . ?
Ti1 C11 2.3797(10) . ?
Ti1 C2 2.3938(11) . ?
Ti1 C12 2.4077(11) . ?
Ti1 C13 2.4107(12) . ?
Ti1 C3 2.4174(11) . ?
Ti1 C1 2.4211(11) . ?
Ti1 C4 2.4330(11) . ?
Ti1 C5 2.4605(11) . ?
O1 C26 1.4326(13) . ?
N1 C32 1.4667(16) . ?
N1 C28 1.4673(15) . ?
N1 C30 1.4715(16) . ?
C1 C2 1.4170(18) . ?
C1 C5 1.4204(17) . ?
C1 C6 1.4938(18) . ?
C2 C3 1.4199(17) . ?
C2 C7 1.5004(17) . ?
C3 C4 1.4287(16) . ?
C3 C8 1.5026(17) . ?
C4 C5 1.4168(16) . ?
C4 C9 1.5010(16) . ?
C5 C10 1.4974(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.4070(15) . ?
C11 C15 1.4254(15) . ?
C11 C16 1.5235(15) . ?
C12 C13 1.4209(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.4008(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.4243(16) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.5675(15) . ?
C16 C17 1.5697(15) . ?
C16 C26 1.6250(15) . ?
C17 C18 1.5504(16) . ?
C17 C22 1.5537(16) . ?
C17 H17 1.0000 . ?
C18 C19 1.5360(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C23 1.5330(18) . ?
C19 C20 1.5347(18) . ?
C19 H19 1.0000 . ?
C20 C21 1.5421(16) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C24 1.5403(16) . ?
C21 H21 1.0000 . ?
C22 C25 1.5373(16) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.5298(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5315(17) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C26 C29 1.5359(15) . ?
C26 C27 1.5446(15) . ?
C27 C28 1.5331(16) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.522(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.5158(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
O1 Ti1 C15 90.35(4) . . ?
O1 Ti1 C14 124.96(4) . . ?
C15 Ti1 C14 35.39(4) . . ?
O1 Ti1 Cl1 99.40(3) . . ?
C15 Ti1 Cl1 135.97(3) . . ?
C14 Ti1 Cl1 114.51(3) . . ?
O1 Ti1 C11 70.80(4) . . ?
C15 Ti1 C11 35.36(4) . . ?
C14 Ti1 C11 58.10(4) . . ?
Cl1 Ti1 C11 108.87(3) . . ?
O1 Ti1 C2 79.94(4) . . ?
C15 Ti1 C2 95.89(4) . . ?
C14 Ti1 C2 107.03(5) . . ?
Cl1 Ti1 C2 128.03(3) . . ?
C11 Ti1 C2 119.24(4) . . ?
O1 Ti1 C12 91.52(4) . . ?
C15 Ti1 C12 57.71(4) . . ?
C14 Ti1 C12 57.05(4) . . ?
Cl1 Ti1 C12 79.05(3) . . ?
C11 Ti1 C12 34.18(4) . . ?
C2 Ti1 C12 152.43(4) . . ?
O1 Ti1 C13 125.02(4) . . ?
C15 Ti1 C13 57.83(4) . . ?
C14 Ti1 C13 34.04(5) . . ?
Cl1 Ti1 C13 82.26(3) . . ?
C11 Ti1 C13 57.37(4) . . ?
C2 Ti1 C13 140.02(5) . . ?
C12 Ti1 C13 34.30(4) . . ?
O1 Ti1 C3 111.11(4) . . ?
C15 Ti1 C3 81.77(4) . . ?
C14 Ti1 C3 77.47(4) . . ?
Cl1 Ti1 C3 131.66(3) . . ?
C11 Ti1 C3 116.05(4) . . ?
C2 Ti1 C3 34.32(4) . . ?
C12 Ti1 C3 133.98(4) . . ?
C13 Ti1 C3 107.17(4) . . ?
O1 Ti1 C1 81.55(4) . . ?
C15 Ti1 C1 130.11(4) . . ?
C14 Ti1 C1 133.71(4) . . ?
Cl1 Ti1 C1 93.88(3) . . ?
C11 Ti1 C1 146.39(4) . . ?
C2 Ti1 C1 34.22(4) . . ?
C12 Ti1 C1 169.23(4) . . ?
C13 Ti1 C1 153.43(4) . . ?
C3 Ti1 C1 56.69(4) . . ?
O1 Ti1 C4 135.32(4) . . ?
C15 Ti1 C4 104.28(4) . . ?
C14 Ti1 C4 82.54(4) . . ?
Cl1 Ti1 C4 98.42(3) . . ?
C11 Ti1 C4 138.55(4) . . ?
C2 Ti1 C4 57.00(4) . . ?
C12 Ti1 C4 132.09(4) . . ?
C13 Ti1 C4 97.79(4) . . ?
C3 Ti1 C4 34.26(4) . . ?
C1 Ti1 C4 56.60(4) . . ?
O1 Ti1 C5 113.34(4) . . ?
C15 Ti1 C5 136.45(4) . . ?
C14 Ti1 C5 115.24(4) . . ?
Cl1 Ti1 C5 77.87(3) . . ?
C11 Ti1 C5 171.81(4) . . ?
C2 Ti1 C5 56.39(4) . . ?
C12 Ti1 C5 148.38(4) . . ?
C13 Ti1 C5 120.52(4) . . ?
C3 Ti1 C5 56.14(4) . . ?
C1 Ti1 C5 33.82(4) . . ?
C4 Ti1 C5 33.65(4) . . ?
C26 O1 Ti1 132.96(7) . . ?
C32 N1 C28 111.38(10) . . ?
C32 N1 C30 109.50(10) . . ?
C28 N1 C30 110.59(10) . . ?
C2 C1 C5 107.91(10) . . ?
C2 C1 C6 125.67(12) . . ?
C5 C1 C6 126.36(12) . . ?
C2 C1 Ti1 71.83(6) . . ?
C5 C1 Ti1 74.61(6) . . ?
C6 C1 Ti1 121.67(9) . . ?
C1 C2 C3 108.14(10) . . ?
C1 C2 C7 125.79(13) . . ?
C3 C2 C7 125.94(13) . . ?
C1 C2 Ti1 73.94(6) . . ?
C3 C2 Ti1 73.75(6) . . ?
C7 C2 Ti1 121.59(8) . . ?
C2 C3 C4 107.93(10) . . ?
C2 C3 C8 124.62(12) . . ?
C4 C3 C8 126.54(11) . . ?
C2 C3 Ti1 71.93(6) . . ?
C4 C3 Ti1 73.47(6) . . ?
C8 C3 Ti1 128.83(8) . . ?
C5 C4 C3 107.57(10) . . ?
C5 C4 C9 124.14(11) . . ?
C3 C4 C9 128.00(11) . . ?
C5 C4 Ti1 74.24(6) . . ?
C3 C4 Ti1 72.27(6) . . ?
C9 C4 Ti1 123.98(8) . . ?
C4 C5 C1 108.40(10) . . ?
C4 C5 C10 124.99(11) . . ?
C1 C5 C10 126.28(11) . . ?
C4 C5 Ti1 72.11(6) . . ?
C1 C5 Ti1 71.57(6) . . ?
C10 C5 Ti1 127.31(9) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 107.05(10) . . ?
C12 C11 C16 125.35(10) . . ?
C15 C11 C16 127.23(9) . . ?
C12 C11 Ti1 74.00(6) . . ?
C15 C11 Ti1 69.58(6) . . ?
C16 C11 Ti1 116.42(7) . . ?
C11 C12 C13 108.80(10) . . ?
C11 C12 Ti1 71.82(6) . . ?
C13 C12 Ti1 72.96(7) . . ?
C11 C12 H12 125.6 . . ?
C13 C12 H12 125.6 . . ?
Ti1 C12 H12 121.3 . . ?
C14 C13 C12 108.04(10) . . ?
C14 C13 Ti1 71.52(7) . . ?
C12 C13 Ti1 72.73(6) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Ti1 C13 H13 121.5 . . ?
C13 C14 C15 107.84(10) . . ?
C13 C14 Ti1 74.44(7) . . ?
C15 C14 Ti1 69.81(6) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
Ti1 C14 H14 121.4 . . ?
C14 C15 C11 108.18(10) . . ?
C14 C15 Ti1 74.80(6) . . ?
C11 C15 Ti1 75.06(6) . . ?
C14 C15 H15 125.9 . . ?
C11 C15 H15 125.9 . . ?
Ti1 C15 H15 116.3 . . ?
C11 C16 C21 108.31(8) . . ?
C11 C16 C17 109.12(9) . . ?
C21 C16 C17 105.21(8) . . ?
C11 C16 C26 103.39(8) . . ?
C21 C16 C26 114.88(8) . . ?
C17 C16 C26 115.71(8) . . ?
C18 C17 C22 104.93(9) . . ?
C18 C17 C16 114.05(9) . . ?
C22 C17 C16 109.93(9) . . ?
C18 C17 H17 109.3 . . ?
C22 C17 H17 109.3 . . ?
C16 C17 H17 109.3 . . ?
C19 C18 C17 110.43(9) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C23 C19 C20 109.79(10) . . ?
C23 C19 C18 109.69(10) . . ?
C20 C19 C18 108.41(9) . . ?
C23 C19 H19 109.6 . . ?
C20 C19 H19 109.6 . . ?
C18 C19 H19 109.6 . . ?
C19 C20 C21 110.71(9) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C24 C21 C20 107.71(9) . . ?
C24 C21 C16 109.98(9) . . ?
C20 C21 C16 111.72(9) . . ?
C24 C21 H21 109.1 . . ?
C20 C21 H21 109.1 . . ?
C16 C21 H21 109.1 . . ?
C25 C22 C17 110.23(9) . . ?
C25 C22 H22A 109.6 . . ?
C17 C22 H22A 109.6 . . ?
C25 C22 H22B 109.6 . . ?
C17 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C25 C23 C19 108.62(9) . . ?
C25 C23 H23A 110.0 . . ?
C19 C23 H23A 110.0 . . ?
C25 C23 H23B 110.0 . . ?
C19 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C21 110.47(9) . . ?
C25 C24 H24A 109.6 . . ?
C21 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C21 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C23 C25 C24 108.73(10) . . ?
C23 C25 C22 110.22(10) . . ?
C24 C25 C22 109.53(9) . . ?
C23 C25 H25 109.4 . . ?
C24 C25 H25 109.4 . . ?
C22 C25 H25 109.4 . . ?
O1 C26 C29 104.03(9) . . ?
O1 C26 C27 107.63(9) . . ?
C29 C26 C27 109.76(9) . . ?
O1 C26 C16 107.98(8) . . ?
C29 C26 C16 115.57(9) . . ?
C27 C26 C16 111.33(8) . . ?
C28 C27 C26 114.01(9) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N1 C28 C27 111.85(9) . . ?
N1 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
N1 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
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 . . ?
N1 C30 C31 113.47(11) . . ?
N1 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
N1 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N1 C32 C33 113.91(11) . . ?
N1 C32 H32A 108.8 . . ?
C33 C32 H32A 108.8 . . ?
N1 C32 H32B 108.8 . . ?
C33 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
C15 Ti1 O1 C26 -54.05(9) . . . . ?
C14 Ti1 O1 C26 -46.15(11) . . . . ?
Cl1 Ti1 O1 C26 82.81(9) . . . . ?
C11 Ti1 O1 C26 -24.02(9) . . . . ?
C2 Ti1 O1 C26 -149.97(10) . . . . ?
C12 Ti1 O1 C26 3.65(9) . . . . ?
C13 Ti1 O1 C26 -4.29(11) . . . . ?
C3 Ti1 O1 C26 -135.36(9) . . . . ?
C1 Ti1 O1 C26 175.37(10) . . . . ?
C4 Ti1 O1 C26 -164.96(8) . . . . ?
C5 Ti1 O1 C26 163.57(9) . . . . ?
C5 C1 C2 C3 -0.07(13) . . . . ?
C6 C1 C2 C3 -177.23(12) . . . . ?
Ti1 C1 C2 C3 66.37(8) . . . . ?
C5 C1 C2 C7 175.87(11) . . . . ?
C6 C1 C2 C7 -1.3(2) . . . . ?
Ti1 C1 C2 C7 -117.68(12) . . . . ?
C5 C1 C2 Ti1 -66.45(8) . . . . ?
C6 C1 C2 Ti1 116.40(12) . . . . ?
C1 C2 C3 C4 -1.35(13) . . . . ?
C7 C2 C3 C4 -177.29(11) . . . . ?
Ti1 C2 C3 C4 65.15(8) . . . . ?
C1 C2 C3 C8 168.31(11) . . . . ?
C7 C2 C3 C8 -7.63(19) . . . . ?
Ti1 C2 C3 C8 -125.19(12) . . . . ?
C1 C2 C3 Ti1 -66.50(8) . . . . ?
C7 C2 C3 Ti1 117.56(12) . . . . ?
C2 C3 C4 C5 2.26(12) . . . . ?
C8 C3 C4 C5 -167.15(12) . . . . ?
Ti1 C3 C4 C5 66.40(8) . . . . ?
C2 C3 C4 C9 176.19(11) . . . . ?
C8 C3 C4 C9 6.8(2) . . . . ?
Ti1 C3 C4 C9 -119.67(12) . . . . ?
C2 C3 C4 Ti1 -64.14(8) . . . . ?
C8 C3 C4 Ti1 126.45(12) . . . . ?
C3 C4 C5 C1 -2.31(12) . . . . ?
C9 C4 C5 C1 -176.54(11) . . . . ?
Ti1 C4 C5 C1 62.78(8) . . . . ?
C3 C4 C5 C10 171.44(11) . . . . ?
C9 C4 C5 C10 -2.78(18) . . . . ?
Ti1 C4 C5 C10 -123.47(12) . . . . ?
C3 C4 C5 Ti1 -65.09(8) . . . . ?
C9 C4 C5 Ti1 120.69(11) . . . . ?
C2 C1 C5 C4 1.49(13) . . . . ?
C6 C1 C5 C4 178.61(12) . . . . ?
Ti1 C1 C5 C4 -63.12(8) . . . . ?
C2 C1 C5 C10 -172.17(11) . . . . ?
C6 C1 C5 C10 5.0(2) . . . . ?
Ti1 C1 C5 C10 123.22(12) . . . . ?
C2 C1 C5 Ti1 64.61(8) . . . . ?
C6 C1 C5 Ti1 -118.26(13) . . . . ?
C15 C11 C12 C13 1.93(13) . . . . ?
C16 C11 C12 C13 175.41(10) . . . . ?
Ti1 C11 C12 C13 64.05(8) . . . . ?
C15 C11 C12 Ti1 -62.12(7) . . . . ?
C16 C11 C12 Ti1 111.35(10) . . . . ?
C11 C12 C13 C14 -0.08(13) . . . . ?
Ti1 C12 C13 C14 63.24(8) . . . . ?
C11 C12 C13 Ti1 -63.32(8) . . . . ?
C12 C13 C14 C15 -1.81(13) . . . . ?
Ti1 C13 C14 C15 62.22(8) . . . . ?
C12 C13 C14 Ti1 -64.03(8) . . . . ?
C13 C14 C15 C11 3.01(13) . . . . ?
Ti1 C14 C15 C11 68.26(7) . . . . ?
C13 C14 C15 Ti1 -65.25(8) . . . . ?
C12 C11 C15 C14 -3.04(12) . . . . ?
C16 C11 C15 C14 -176.35(10) . . . . ?
Ti1 C11 C15 C14 -68.09(8) . . . . ?
C12 C11 C15 Ti1 65.05(8) . . . . ?
C16 C11 C15 Ti1 -108.26(10) . . . . ?
C12 C11 C16 C21 45.85(14) . . . . ?
C15 C11 C16 C21 -141.99(10) . . . . ?
Ti1 C11 C16 C21 134.42(7) . . . . ?
C12 C11 C16 C17 159.87(10) . . . . ?
C15 C11 C16 C17 -27.97(14) . . . . ?
Ti1 C11 C16 C17 -111.55(8) . . . . ?
C12 C11 C16 C26 -76.45(12) . . . . ?
C15 C11 C16 C26 95.70(12) . . . . ?
Ti1 C11 C16 C26 12.12(9) . . . . ?
C11 C16 C17 C18 -171.60(9) . . . . ?
C21 C16 C17 C18 -55.58(11) . . . . ?
C26 C16 C17 C18 72.36(12) . . . . ?
C11 C16 C17 C22 -54.08(11) . . . . ?
C21 C16 C17 C22 61.94(10) . . . . ?
C26 C16 C17 C22 -170.12(8) . . . . ?
C22 C17 C18 C19 -62.42(12) . . . . ?
C16 C17 C18 C19 57.93(13) . . . . ?
C17 C18 C19 C23 62.80(12) . . . . ?
C17 C18 C19 C20 -57.07(13) . . . . ?
C23 C19 C20 C21 -59.57(12) . . . . ?
C18 C19 C20 C21 60.24(13) . . . . ?
C19 C20 C21 C24 58.13(12) . . . . ?
C19 C20 C21 C16 -62.75(12) . . . . ?
C11 C16 C21 C24 54.17(11) . . . . ?
C17 C16 C21 C24 -62.40(11) . . . . ?
C26 C16 C21 C24 169.16(9) . . . . ?
C11 C16 C21 C20 173.73(9) . . . . ?
C17 C16 C21 C20 57.15(11) . . . . ?
C26 C16 C21 C20 -71.28(11) . . . . ?
C18 C17 C22 C25 61.83(11) . . . . ?
C16 C17 C22 C25 -61.22(11) . . . . ?
C20 C19 C23 C25 60.37(13) . . . . ?
C18 C19 C23 C25 -58.66(13) . . . . ?
C20 C21 C24 C25 -59.80(12) . . . . ?
C16 C21 C24 C25 62.17(11) . . . . ?
C19 C23 C25 C24 -61.52(13) . . . . ?
C19 C23 C25 C22 58.55(13) . . . . ?
C21 C24 C25 C23 62.46(12) . . . . ?
C21 C24 C25 C22 -58.04(12) . . . . ?
C17 C22 C25 C23 -62.11(12) . . . . ?
C17 C22 C25 C24 57.48(12) . . . . ?
Ti1 O1 C26 C29 160.89(8) . . . . ?
Ti1 O1 C26 C27 -82.68(11) . . . . ?
Ti1 O1 C26 C16 37.61(12) . . . . ?
C11 C16 C26 O1 -24.52(10) . . . . ?
C21 C16 C26 O1 -142.32(9) . . . . ?
C17 C16 C26 O1 94.71(10) . . . . ?
C11 C16 C26 C29 -140.49(9) . . . . ?
C21 C16 C26 C29 101.72(11) . . . . ?
C17 C16 C26 C29 -21.26(13) . . . . ?
C11 C16 C26 C27 93.42(10) . . . . ?
C21 C16 C26 C27 -24.38(12) . . . . ?
C17 C16 C26 C27 -147.36(9) . . . . ?
O1 C26 C27 C28 -59.04(12) . . . . ?
C29 C26 C27 C28 53.57(12) . . . . ?
C16 C26 C27 C28 -177.19(9) . . . . ?
C32 N1 C28 C27 -163.16(10) . . . . ?
C30 N1 C28 C27 74.82(13) . . . . ?
C26 C27 C28 N1 173.27(9) . . . . ?
C32 N1 C30 C31 68.61(14) . . . . ?
C28 N1 C30 C31 -168.28(11) . . . . ?
C28 N1 C32 C33 60.13(15) . . . . ?
C30 N1 C32 C33 -177.23(12) . . . . ?

_refine_diff_density_max         1.300
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.062

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5c
_database_code_depnum_ccdc_archive 'CCDC 1871467'
_audit_update_record             
;
2018-10-04 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     
'[TiCl(C10H15)(C34H41NOCl)] [B(CH3)(C6F5)3] *0.5C6H5Br'
_chemical_formula_sum            'C66 H61.50 B Br0.50 Cl2 F15 N O Ti'
_chemical_formula_weight         1339.22

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9091(9)
_cell_length_b                   14.5982(11)
_cell_length_c                   18.1227(13)
_cell_angle_alpha                71.5865(18)
_cell_angle_beta                 78.1350(19)
_cell_angle_gamma                80.585(2)
_cell_volume                     2908.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9969
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      31.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_F_000             1372
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.677
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_T_max  0.9260
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   
;
 numerical absorption correction followed by correction based on
 symmetry-related measurements (multi-scan)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125582
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.479
_diffrn_reflns_theta_max         32.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             20249
_reflns_number_gt                16019
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20249
_refine_ls_number_parameters     867
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1046
_refine_ls_wR_factor_gt          0.0968
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.38849(2) 0.68926(2) 0.19328(2) 0.01343(5) Uani 1 1 d . . . . .
Cl1 Cl 0.32416(3) 0.64995(2) 0.09176(2) 0.02339(7) Uani 1 1 d . . . . .
Cl2 Cl 0.22152(3) 0.36790(3) 0.04871(2) 0.02807(7) Uani 1 1 d . . . . .
O1 O 0.32317(7) 0.58950(6) 0.27693(5) 0.01377(15) Uani 1 1 d . . . . .
N1 N 0.17983(9) 0.38962(7) 0.19673(7) 0.01704(19) Uani 1 1 d . . . . .
C1 C 0.25488(13) 0.83163(9) 0.14553(8) 0.0223(3) Uani 1 1 d . . . . .
C2 C 0.35782(12) 0.86410(9) 0.15063(8) 0.0206(2) Uani 1 1 d . . . . .
C3 C 0.36975(11) 0.83507(8) 0.23192(8) 0.0175(2) Uani 1 1 d . . . . .
C4 C 0.27582(11) 0.78193(8) 0.27557(7) 0.0160(2) Uani 1 1 d . . . . .
C5 C 0.20585(11) 0.77883(9) 0.22251(8) 0.0186(2) Uani 1 1 d . . . . .
C6 C 0.20048(19) 0.85810(13) 0.07305(11) 0.0441(5) Uani 1 1 d . . . . .
H6A H 0.260931 0.863127 0.026634 0.066 Uiso 1 1 calc R U . . .
H6B H 0.152907 0.920590 0.067732 0.066 Uiso 1 1 calc R U . . .
H6C H 0.152007 0.807895 0.077334 0.066 Uiso 1 1 calc R U . . .
C7 C 0.43189(16) 0.92718(11) 0.08243(10) 0.0409(4) Uani 1 1 d . . . . .
H7A H 0.459944 0.893699 0.041976 0.061 Uiso 1 1 calc R U . . .
H7B H 0.497734 0.940599 0.100683 0.061 Uiso 1 1 calc R U . . .
H7C H 0.386364 0.988444 0.060111 0.061 Uiso 1 1 calc R U . . .
C8 C 0.45290(13) 0.86844(11) 0.26754(11) 0.0321(3) Uani 1 1 d . . . . .
H8A H 0.478272 0.814841 0.311243 0.048 Uiso 1 1 calc R U . . .
H8B H 0.414782 0.922905 0.287238 0.048 Uiso 1 1 calc R U . . .
H8C H 0.519925 0.889348 0.227382 0.048 Uiso 1 1 calc R U . . .
C9 C 0.25202(16) 0.74036(11) 0.36341(8) 0.0317(3) Uani 1 1 d . . . . .
H9A H 0.214300 0.680970 0.377136 0.048 Uiso 1 1 calc R U . . .
H9B H 0.201343 0.787805 0.386432 0.048 Uiso 1 1 calc R U . . .
H9C H 0.324831 0.725092 0.384123 0.048 Uiso 1 1 calc R U . . .
C10 C 0.09679(13) 0.73190(12) 0.24412(13) 0.0393(4) Uani 1 1 d . . . . .
H10A H 0.083591 0.713938 0.199100 0.059 Uiso 1 1 calc R U . . .
H10B H 0.032116 0.777387 0.258405 0.059 Uiso 1 1 calc R U . . .
H10C H 0.102950 0.673527 0.289050 0.059 Uiso 1 1 calc R U . . .
C11 C 0.53935(10) 0.56822(8) 0.23857(7) 0.0155(2) Uani 1 1 d . . . . .
C12 C 0.55666(10) 0.65915(9) 0.24589(8) 0.0184(2) Uani 1 1 d . . . . .
H12 H 0.551748 0.673780 0.294024 0.022 Uiso 1 1 calc R U . . .
C13 C 0.58245(11) 0.72405(9) 0.16919(9) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.600936 0.788634 0.157020 0.028 Uiso 1 1 calc R U . . .
C14 C 0.57591(12) 0.67636(10) 0.11475(8) 0.0244(3) Uani 1 1 d . . . . .
H14 H 0.586396 0.703482 0.059069 0.029 Uiso 1 1 calc R U . . .
C15 C 0.55076(11) 0.57999(9) 0.15739(7) 0.0197(2) Uani 1 1 d . . . . .
H15 H 0.542941 0.531393 0.134700 0.024 Uiso 1 1 calc R U . . .
C16 C 0.50089(10) 0.47982(8) 0.30588(7) 0.01304(19) Uani 1 1 d . . . . .
C17 C 0.56932(10) 0.38576(8) 0.28878(7) 0.0143(2) Uani 1 1 d . . . . .
H17 H 0.548319 0.378751 0.240312 0.017 Uiso 1 1 calc R U . . .
C18 C 0.54184(11) 0.29445(8) 0.35829(7) 0.0165(2) Uani 1 1 d . . . . .
H18A H 0.457888 0.289032 0.368786 0.020 Uiso 1 1 calc R U . . .
H18B H 0.582426 0.235886 0.344295 0.020 Uiso 1 1 calc R U . . .
C19 C 0.57975(11) 0.29989(9) 0.43267(7) 0.0178(2) Uani 1 1 d . . . . .
H19 H 0.560891 0.240600 0.477274 0.021 Uiso 1 1 calc R U . . .
C20 C 0.51561(11) 0.39044(9) 0.45372(7) 0.0186(2) Uani 1 1 d . . . . .
H20A H 0.542471 0.396584 0.499976 0.022 Uiso 1 1 calc R U . . .
H20B H 0.431884 0.383833 0.467959 0.022 Uiso 1 1 calc R U . . .
C21 C 0.53688(10) 0.48257(9) 0.38349(7) 0.0157(2) Uani 1 1 d . . . . .
H21 H 0.494171 0.540600 0.398617 0.019 Uiso 1 1 calc R U . . .
C22 C 0.70047(10) 0.39232(9) 0.27535(7) 0.0168(2) Uani 1 1 d . . . . .
H22A H 0.742943 0.334110 0.261683 0.020 Uiso 1 1 calc R U . . .
H22B H 0.720710 0.450191 0.230758 0.020 Uiso 1 1 calc R U . . .
C23 C 0.70993(11) 0.30718(9) 0.41713(8) 0.0196(2) Uani 1 1 d . . . . .
H23A H 0.734754 0.309742 0.465261 0.024 Uiso 1 1 calc R U . . .
H23B H 0.752473 0.249491 0.402644 0.024 Uiso 1 1 calc R U . . .
C24 C 0.66837(11) 0.48922(9) 0.37077(8) 0.0193(2) Uani 1 1 d . . . . .
H24A H 0.688499 0.548484 0.327661 0.023 Uiso 1 1 calc R U . . .
H24B H 0.689643 0.493755 0.419424 0.023 Uiso 1 1 calc R U . . .
C25 C 0.73607(11) 0.39934(9) 0.34979(8) 0.0184(2) Uani 1 1 d . . . . .
H25 H 0.820618 0.405668 0.339717 0.022 Uiso 1 1 calc R U . . .
C26 C 0.36225(10) 0.48962(8) 0.30787(7) 0.01310(19) Uani 1 1 d . . . . .
C27 C 0.33645(10) 0.43440(8) 0.25364(7) 0.0155(2) Uani 1 1 d . . . . .
H27A H 0.381421 0.458622 0.200279 0.019 Uiso 1 1 calc R U . . .
H27B H 0.362206 0.364493 0.274532 0.019 Uiso 1 1 calc R U . . .
C28 C 0.20874(11) 0.44631(9) 0.24741(7) 0.0168(2) Uani 1 1 d . . . . .
H28A H 0.184023 0.516097 0.224839 0.020 Uiso 1 1 calc R U . . .
H28B H 0.163821 0.424611 0.301108 0.020 Uiso 1 1 calc R U . . .
C29 C 0.28697(10) 0.45888(9) 0.38940(7) 0.0168(2) Uani 1 1 d . . . . .
H29A H 0.308018 0.490396 0.424268 0.025 Uiso 1 1 calc R U . . .
H29B H 0.299275 0.388231 0.411745 0.025 Uiso 1 1 calc R U . . .
H29C H 0.205541 0.478402 0.384225 0.025 Uiso 1 1 calc R U . . .
C30 C 0.20551(12) 0.27886(9) 0.23166(9) 0.0226(3) Uani 1 1 d . . . . .
H30A H 0.186555 0.246942 0.195678 0.027 Uiso 1 1 calc R U . . .
H30B H 0.289425 0.263669 0.232562 0.027 Uiso 1 1 calc R U . . .
C31 C 0.14243(12) 0.23451(9) 0.31343(9) 0.0220(3) Uani 1 1 d . . . . .
C32 C 0.03694(12) 0.19760(9) 0.32386(9) 0.0222(3) Uani 1 1 d . . . . .
H32 H 0.001812 0.205624 0.279343 0.027 Uiso 1 1 calc R U . . .
C33 C -0.01672(13) 0.14943(10) 0.39859(9) 0.0265(3) Uani 1 1 d . . . . .
H33 H -0.087448 0.123623 0.404729 0.032 Uiso 1 1 calc R U . . .
C34 C 0.03246(15) 0.13869(11) 0.46462(10) 0.0325(3) Uani 1 1 d . . . . .
H34 H -0.004911 0.106448 0.515789 0.039 Uiso 1 1 calc R U . . .
C35 C 0.13638(16) 0.17547(12) 0.45503(11) 0.0373(4) Uani 1 1 d . . . . .
H35 H 0.169976 0.169030 0.499870 0.045 Uiso 1 1 calc R U . . .
C36 C 0.19168(14) 0.22169(11) 0.38017(10) 0.0310(3) Uani 1 1 d . . . . .
H36 H 0.263985 0.244920 0.374229 0.037 Uiso 1 1 calc R U . . .
C37 C 0.05041(11) 0.41148(9) 0.19169(8) 0.0185(2) Uani 1 1 d . . . . .
H37A H 0.033052 0.374352 0.158901 0.022 Uiso 1 1 calc R U . . .
H37B H 0.006606 0.386677 0.245364 0.022 Uiso 1 1 calc R U . . .
C38 C 0.00608(10) 0.51632(8) 0.15860(7) 0.0165(2) Uani 1 1 d . . . . .
C39 C -0.06209(11) 0.56514(9) 0.20959(8) 0.0184(2) Uani 1 1 d . . . . .
H39 H -0.073436 0.533935 0.264770 0.022 Uiso 1 1 calc R U . . .
C40 C -0.11388(11) 0.65922(9) 0.18066(8) 0.0212(2) Uani 1 1 d . . . . .
H40 H -0.162235 0.691015 0.215857 0.025 Uiso 1 1 calc R U . . .
C41 C -0.09475(12) 0.70628(9) 0.10055(8) 0.0217(2) Uani 1 1 d . . . . .
H41 H -0.129065 0.770743 0.080748 0.026 Uiso 1 1 calc R U . . .
C42 C -0.02553(13) 0.65917(10) 0.04942(8) 0.0241(3) Uani 1 1 d . . . . .
H42 H -0.010965 0.692026 -0.005401 0.029 Uiso 1 1 calc R U . . .
C43 C 0.02294(12) 0.56387(10) 0.07779(8) 0.0220(2) Uani 1 1 d . . . . .
H43 H 0.067622 0.531115 0.042028 0.026 Uiso 1 1 calc R U . . .
C44 C 0.25422(12) 0.42028(10) 0.11614(8) 0.0222(2) Uani 1 1 d . . . . .
H44A H 0.336391 0.401174 0.121842 0.027 Uiso 1 1 calc R U . . .
H44B H 0.243138 0.491879 0.094763 0.027 Uiso 1 1 calc R U . . .
F1 F 0.90477(7) 0.23886(5) 0.14974(5) 0.02012(15) Uani 1 1 d . . . . .
F2 F 0.77595(8) 0.39992(5) 0.09100(5) 0.02493(17) Uani 1 1 d . . . . .
F3 F 0.55470(8) 0.39576(6) 0.07261(5) 0.02798(18) Uani 1 1 d . . . . .
F4 F 0.47273(7) 0.22182(7) 0.10560(6) 0.0344(2) Uani 1 1 d . . . . .
F5 F 0.60338(8) 0.05653(6) 0.15807(6) 0.03055(19) Uani 1 1 d . . . . .
F6 F 0.78581(7) 0.12685(5) 0.30944(5) 0.02194(16) Uani 1 1 d . . . . .
F7 F 0.67070(8) 0.06817(6) 0.45579(5) 0.02905(18) Uani 1 1 d . . . . .
F8 F 0.58491(8) -0.10762(7) 0.51031(5) 0.0345(2) Uani 1 1 d . . . . .
F9 F 0.62201(10) -0.22434(7) 0.41404(6) 0.0413(2) Uani 1 1 d . . . . .
F10 F 0.73767(8) -0.16946(6) 0.26976(6) 0.03071(19) Uani 1 1 d . . . . .
F11 F 0.97333(7) -0.04970(6) 0.32994(5) 0.02399(16) Uani 1 1 d . . . . .
F12 F 1.18735(7) -0.02211(6) 0.32567(5) 0.02794(18) Uani 1 1 d . . . . .
F13 F 1.31730(7) 0.07411(6) 0.18809(6) 0.0320(2) Uani 1 1 d . . . . .
F14 F 1.22375(8) 0.13902(6) 0.05304(6) 0.0313(2) Uani 1 1 d . . . . .
F15 F 1.00476(7) 0.11891(6) 0.05615(5) 0.02374(16) Uani 1 1 d . . . . .
C45 C 0.76547(11) 0.13563(9) 0.15340(7) 0.0163(2) Uani 1 1 d . . . . .
C46 C 0.80038(10) 0.22746(9) 0.13646(7) 0.0161(2) Uani 1 1 d . . . . .
C47 C 0.73352(11) 0.31433(9) 0.10794(7) 0.0180(2) Uani 1 1 d . . . . .
C48 C 0.62265(12) 0.31268(9) 0.09788(7) 0.0207(2) Uani 1 1 d . . . . .
C49 C 0.58147(11) 0.22443(10) 0.11499(8) 0.0227(3) Uani 1 1 d . . . . .
C50 C 0.65238(11) 0.13956(9) 0.14147(8) 0.0201(2) Uani 1 1 d . . . . .
C51 C 0.76509(10) -0.01536(9) 0.27918(7) 0.0173(2) Uani 1 1 d . . . . .
C52 C 0.74275(11) 0.03983(9) 0.33174(8) 0.0183(2) Uani 1 1 d . . . . .
C53 C 0.68343(12) 0.01188(10) 0.40807(8) 0.0214(2) Uani 1 1 d . . . . .
C54 C 0.64065(12) -0.07744(11) 0.43583(8) 0.0249(3) Uani 1 1 d . . . . .
C55 C 0.66037(13) -0.13580(10) 0.38734(9) 0.0262(3) Uani 1 1 d . . . . .
C56 C 0.72141(12) -0.10456(9) 0.31127(8) 0.0218(2) Uani 1 1 d . . . . .
C57 C 0.97342(11) 0.03629(8) 0.19339(7) 0.0169(2) Uani 1 1 d . . . . .
C58 C 1.02909(11) -0.00053(9) 0.25894(8) 0.0183(2) Uani 1 1 d . . . . .
C59 C 1.14273(11) 0.01116(9) 0.25839(8) 0.0207(2) Uani 1 1 d . . . . .
C60 C 1.20830(11) 0.05908(9) 0.18960(9) 0.0231(3) Uani 1 1 d . . . . .
C61 C 1.16004(11) 0.09339(9) 0.12152(8) 0.0223(3) Uani 1 1 d . . . . .
C62 C 1.04616(11) 0.08098(9) 0.12495(8) 0.0190(2) Uani 1 1 d . . . . .
C63 C 0.84429(12) -0.04088(9) 0.13203(8) 0.0223(2) Uani 1 1 d . . . . .
H63A H 0.766075 -0.052194 0.130407 0.033 Uiso 1 1 calc R U . . .
H63B H 0.889169 -0.103170 0.152605 0.033 Uiso 1 1 calc R U . . .
H63C H 0.881543 -0.008165 0.078696 0.033 Uiso 1 1 calc R U . . .
B1 B 0.83775(12) 0.02728(10) 0.18931(8) 0.0163(2) Uani 1 1 d . . . . .
Br1A Br -0.14742(11) 0.65678(6) 0.39980(5) 0.0306(3) Uani 0.277(3) 1 d . . P A
-1
C64A C -0.0562(7) 0.5564(4) 0.4618(4) 0.0212(17) Uani 0.277(3) 1 d G . P A -1
C65A C -0.0577(7) 0.4590(5) 0.4687(5) 0.0206(18) Uani 0.277(3) 1 d G . P A -1
H65A H -0.103563 0.441001 0.439463 0.025 Uiso 0.277(3) 1 calc R U P A -1
C66A C 0.0079(8) 0.3880(4) 0.5184(6) 0.0290(17) Uani 0.277(3) 1 d G . P A -1
H66A H 0.006884 0.321396 0.523165 0.035 Uiso 0.277(3) 1 calc R U P A -1
C67A C 0.0750(9) 0.4143(6) 0.5612(5) 0.040(2) Uani 0.277(3) 1 d G . P A -1
H67A H 0.119843 0.365742 0.595224 0.048 Uiso 0.277(3) 1 calc R U P A -1
C68A C 0.0765(9) 0.5117(8) 0.5543(6) 0.040(3) Uani 0.277(3) 1 d G . P A -1
H68A H 0.122355 0.529693 0.583583 0.049 Uiso 0.277(3) 1 calc R U P A -1
C69A C 0.0109(8) 0.5827(5) 0.5046(5) 0.027(2) Uani 0.277(3) 1 d G . P A -1
H69A H 0.011909 0.649300 0.499880 0.033 Uiso 0.277(3) 1 calc R U P A -1
Br1B Br 0.1047(4) 0.3231(3) 0.5853(3) 0.138(2) Uani 0.223(3) 1 d . . P A -2
C64B C 0.0354(11) 0.4396(6) 0.5308(7) 0.041(3) Uani 0.223(3) 1 d G . P A -2
C65B C 0.0581(13) 0.5205(9) 0.5478(7) 0.044(4) Uani 0.223(3) 1 d G . P A -2
H65B H 0.105236 0.512814 0.586248 0.053 Uiso 0.223(3) 1 calc R U P A -2
C66B C 0.0120(13) 0.6127(7) 0.5086(8) 0.051(4) Uani 0.223(3) 1 d G . P A -2
H66B H 0.027521 0.667987 0.520274 0.062 Uiso 0.223(3) 1 calc R U P A -2
C67B C -0.0569(8) 0.6240(8) 0.4524(6) 0.055(3) Uani 0.223(3) 1 d G . P A -2
H67B H -0.088481 0.686992 0.425632 0.066 Uiso 0.223(3) 1 calc R U P A -2
C68B C -0.0797(9) 0.5431(12) 0.4354(5) 0.058(5) Uani 0.223(3) 1 d G . P A -2
H68B H -0.126767 0.550824 0.396964 0.070 Uiso 0.223(3) 1 calc R U P A -2
C69B C -0.0335(12) 0.4509(9) 0.4746(7) 0.049(4) Uani 0.223(3) 1 d G . P A -2
H69B H -0.049052 0.395650 0.462938 0.058 Uiso 0.223(3) 1 calc R U P A -2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.8749(8) . ?
Ti1 C12 2.3122(13) . ?
Ti1 C13 2.3693(13) . ?
Ti1 C11 2.3823(12) . ?
Ti1 Cl1 2.3856(4) . ?
Ti1 C4 2.3901(12) . ?
Ti1 C5 2.3989(12) . ?
Ti1 C14 2.4017(13) . ?
Ti1 C3 2.4069(12) . ?
Ti1 C2 2.4105(12) . ?
Ti1 C15 2.4150(12) . ?
Ti1 C1 2.4390(13) . ?
Cl2 C44 1.7644(13) . ?
O1 C26 1.4233(13) . ?
N1 C44 1.5176(17) . ?
N1 C28 1.5332(16) . ?
N1 C37 1.5377(16) . ?
N1 C30 1.5427(16) . ?
C1 C2 1.414(2) . ?
C1 C5 1.4193(19) . ?
C1 C6 1.497(2) . ?
C2 C3 1.4290(19) . ?
C2 C7 1.5007(19) . ?
C3 C4 1.4183(17) . ?
C3 C8 1.5012(19) . ?
C4 C5 1.4108(18) . ?
C4 C9 1.4976(18) . ?
C5 C10 1.4907(19) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.4066(17) . ?
C11 C12 1.4263(17) . ?
C11 C16 1.5271(16) . ?
C12 C13 1.4184(18) . ?
C12 H12 0.9500 . ?
C13 C14 1.396(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.4220(18) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.5635(16) . ?
C16 C21 1.5661(17) . ?
C16 C26 1.6277(16) . ?
C17 C18 1.5438(16) . ?
C17 C22 1.5446(17) . ?
C17 H17 1.0000 . ?
C18 C19 1.5352(18) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.5313(17) . ?
C19 C23 1.5328(18) . ?
C19 H19 1.0000 . ?
C20 C21 1.5461(17) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C24 1.5498(18) . ?
C21 H21 1.0000 . ?
C22 C25 1.5320(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.5296(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.5361(18) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C26 C29 1.5350(16) . ?
C26 C27 1.5543(16) . ?
C27 C28 1.5256(17) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.508(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.398(2) . ?
C31 C32 1.4013(19) . ?
C32 C33 1.388(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.386(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.5056(17) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.3925(17) . ?
C38 C43 1.3963(18) . ?
C39 C40 1.3938(17) . ?
C39 H39 0.9500 . ?
C40 C41 1.3843(19) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.3929(19) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
F1 C46 1.3591(14) . ?
F2 C47 1.3458(14) . ?
F3 C48 1.3475(14) . ?
F4 C49 1.3485(16) . ?
F5 C50 1.3524(15) . ?
F6 C52 1.3578(14) . ?
F7 C53 1.3418(16) . ?
F8 C54 1.3447(16) . ?
F9 C55 1.3493(16) . ?
F10 C56 1.3533(16) . ?
F11 C58 1.3538(15) . ?
F12 C59 1.3464(15) . ?
F13 C60 1.3449(15) . ?
F14 C61 1.3474(16) . ?
F15 C62 1.3534(15) . ?
C45 C46 1.3906(17) . ?
C45 C50 1.3966(18) . ?
C45 B1 1.6736(18) . ?
C46 C47 1.3907(17) . ?
C47 C48 1.3746(19) . ?
C48 C49 1.374(2) . ?
C49 C50 1.3883(18) . ?
C51 C56 1.3869(17) . ?
C51 C52 1.3919(18) . ?
C51 B1 1.6569(19) . ?
C52 C53 1.3839(18) . ?
C53 C54 1.382(2) . ?
C54 C55 1.370(2) . ?
C55 C56 1.392(2) . ?
C57 C58 1.3941(18) . ?
C57 C62 1.3951(18) . ?
C57 B1 1.6607(19) . ?
C58 C59 1.3892(18) . ?
C59 C60 1.371(2) . ?
C60 C61 1.382(2) . ?
C61 C62 1.3836(19) . ?
C63 B1 1.6333(19) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
Br1A C64A 1.879(4) . ?
C64A C65A 1.3900 . ?
C64A C69A 1.3900 . ?
C65A C66A 1.3900 . ?
C65A H65A 0.9500 . ?
C66A C67A 1.3900 . ?
C66A H66A 0.9500 . ?
C67A C68A 1.3900 . ?
C67A H67A 0.9500 . ?
C68A C69A 1.3900 . ?
C68A H68A 0.9500 . ?
C69A H69A 0.9500 . ?
Br1B C64B 1.834(8) . ?
C64B C65B 1.3900 . ?
C64B C69B 1.3900 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B C67B 1.3900 . ?
C66B H66B 0.9500 . ?
C67B C68B 1.3900 . ?
C67B H67B 0.9500 . ?
C68B C69B 1.3900 . ?
C68B H68B 0.9500 . ?
C69B H69B 0.9500 . ?

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
O1 Ti1 C12 90.94(4) . . ?
O1 Ti1 C13 125.50(4) . . ?
C12 Ti1 C13 35.25(5) . . ?
O1 Ti1 C11 71.44(4) . . ?
C12 Ti1 C11 35.33(4) . . ?
C13 Ti1 C11 58.13(4) . . ?
O1 Ti1 Cl1 96.10(3) . . ?
C12 Ti1 Cl1 136.40(3) . . ?
C13 Ti1 Cl1 116.93(4) . . ?
C11 Ti1 Cl1 107.94(3) . . ?
O1 Ti1 C4 79.88(4) . . ?
C12 Ti1 C4 97.99(5) . . ?
C13 Ti1 C4 108.34(5) . . ?
C11 Ti1 C4 121.19(4) . . ?
Cl1 Ti1 C4 125.61(3) . . ?
O1 Ti1 C5 82.82(4) . . ?
C12 Ti1 C5 132.24(5) . . ?
C13 Ti1 C5 133.69(4) . . ?
C11 Ti1 C5 148.99(4) . . ?
Cl1 Ti1 C5 91.35(3) . . ?
C4 Ti1 C5 34.27(4) . . ?
O1 Ti1 C14 125.89(4) . . ?
C12 Ti1 C14 57.71(5) . . ?
C13 Ti1 C14 34.01(5) . . ?
C11 Ti1 C14 57.54(4) . . ?
Cl1 Ti1 C14 84.21(4) . . ?
C4 Ti1 C14 140.93(5) . . ?
C5 Ti1 C14 151.23(4) . . ?
O1 Ti1 C3 110.32(4) . . ?
C12 Ti1 C3 81.87(4) . . ?
C13 Ti1 C3 77.67(5) . . ?
C11 Ti1 C3 116.01(4) . . ?
Cl1 Ti1 C3 133.80(3) . . ?
C4 Ti1 C3 34.39(4) . . ?
C5 Ti1 C3 57.03(4) . . ?
C14 Ti1 C3 107.34(5) . . ?
O1 Ti1 C2 136.07(4) . . ?
C12 Ti1 C2 102.87(5) . . ?
C13 Ti1 C2 80.79(5) . . ?
C11 Ti1 C2 136.99(5) . . ?
Cl1 Ti1 C2 101.35(4) . . ?
C4 Ti1 C2 57.18(4) . . ?
C5 Ti1 C2 56.99(4) . . ?
C14 Ti1 C2 95.97(4) . . ?
C3 Ti1 C2 34.51(4) . . ?
O1 Ti1 C15 92.31(4) . . ?
C12 Ti1 C15 57.37(5) . . ?
C13 Ti1 C15 56.85(5) . . ?
C11 Ti1 C15 34.09(4) . . ?
Cl1 Ti1 C15 79.33(4) . . ?
C4 Ti1 C15 154.29(5) . . ?
C5 Ti1 C15 169.01(5) . . ?
C14 Ti1 C15 34.34(4) . . ?
C3 Ti1 C15 133.93(5) . . ?
C2 Ti1 C15 130.31(4) . . ?
O1 Ti1 C1 115.25(4) . . ?
C12 Ti1 C1 135.93(5) . . ?
C13 Ti1 C1 113.26(5) . . ?
C11 Ti1 C1 170.89(5) . . ?
Cl1 Ti1 C1 78.15(3) . . ?
C4 Ti1 C1 56.61(4) . . ?
C5 Ti1 C1 34.11(5) . . ?
C14 Ti1 C1 117.64(5) . . ?
C3 Ti1 C1 56.60(4) . . ?
C2 Ti1 C1 33.91(5) . . ?
C15 Ti1 C1 145.90(4) . . ?
C26 O1 Ti1 131.99(7) . . ?
C44 N1 C28 107.74(9) . . ?
C44 N1 C37 111.88(10) . . ?
C28 N1 C37 109.06(9) . . ?
C44 N1 C30 108.18(10) . . ?
C28 N1 C30 112.42(10) . . ?
C37 N1 C30 107.60(9) . . ?
C2 C1 C5 108.14(11) . . ?
C2 C1 C6 125.64(15) . . ?
C5 C1 C6 125.88(15) . . ?
C2 C1 Ti1 71.94(7) . . ?
C5 C1 Ti1 71.40(7) . . ?
C6 C1 Ti1 127.57(9) . . ?
C1 C2 C3 107.80(11) . . ?
C1 C2 C7 124.55(14) . . ?
C3 C2 C7 127.32(15) . . ?
C1 C2 Ti1 74.15(7) . . ?
C3 C2 Ti1 72.61(7) . . ?
C7 C2 Ti1 124.10(9) . . ?
C4 C3 C2 107.58(11) . . ?
C4 C3 C8 124.75(13) . . ?
C2 C3 C8 126.87(13) . . ?
C4 C3 Ti1 72.16(7) . . ?
C2 C3 Ti1 72.88(7) . . ?
C8 C3 Ti1 128.51(9) . . ?
C5 C4 C3 108.37(11) . . ?
C5 C4 C9 125.84(13) . . ?
C3 C4 C9 125.73(13) . . ?
C5 C4 Ti1 73.21(7) . . ?
C3 C4 Ti1 73.45(7) . . ?
C9 C4 Ti1 121.53(8) . . ?
C4 C5 C1 108.04(11) . . ?
C4 C5 C10 125.86(14) . . ?
C1 C5 C10 126.05(14) . . ?
C4 C5 Ti1 72.53(7) . . ?
C1 C5 Ti1 74.49(7) . . ?
C10 C5 Ti1 120.84(9) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 106.57(11) . . ?
C15 C11 C16 126.63(11) . . ?
C12 C11 C16 126.38(11) . . ?
C15 C11 Ti1 74.23(7) . . ?
C12 C11 Ti1 69.65(7) . . ?
C16 C11 Ti1 115.56(7) . . ?
C13 C12 C11 108.49(12) . . ?
C13 C12 Ti1 74.58(8) . . ?
C11 C12 Ti1 75.02(7) . . ?
C13 C12 H12 125.8 . . ?
C11 C12 H12 125.8 . . ?
Ti1 C12 H12 116.7 . . ?
C14 C13 C12 107.99(11) . . ?
C14 C13 Ti1 74.27(8) . . ?
C12 C13 Ti1 70.18(7) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
Ti1 C13 H13 121.3 . . ?
C13 C14 C15 107.88(12) . . ?
C13 C14 Ti1 71.72(7) . . ?
C15 C14 Ti1 73.34(7) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
Ti1 C14 H14 120.7 . . ?
C11 C15 C14 108.99(12) . . ?
C11 C15 Ti1 71.68(7) . . ?
C14 C15 Ti1 72.32(7) . . ?
C11 C15 H15 125.5 . . ?
C14 C15 H15 125.5 . . ?
Ti1 C15 H15 122.2 . . ?
C11 C16 C17 109.13(9) . . ?
C11 C16 C21 109.32(10) . . ?
C17 C16 C21 105.11(9) . . ?
C11 C16 C26 103.40(9) . . ?
C17 C16 C26 115.15(9) . . ?
C21 C16 C26 114.62(9) . . ?
C18 C17 C22 107.82(9) . . ?
C18 C17 C16 111.51(9) . . ?
C22 C17 C16 110.22(9) . . ?
C18 C17 H17 109.1 . . ?
C22 C17 H17 109.1 . . ?
C16 C17 H17 109.1 . . ?
C19 C18 C17 110.55(10) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C23 109.10(11) . . ?
C20 C19 C18 108.82(10) . . ?
C23 C19 C18 109.84(10) . . ?
C20 C19 H19 109.7 . . ?
C23 C19 H19 109.7 . . ?
C18 C19 H19 109.7 . . ?
C19 C20 C21 110.67(10) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C20 C21 C24 104.76(10) . . ?
C20 C21 C16 114.12(10) . . ?
C24 C21 C16 110.27(10) . . ?
C20 C21 H21 109.2 . . ?
C24 C21 H21 109.2 . . ?
C16 C21 H21 109.2 . . ?
C25 C22 C17 110.31(10) . . ?
C25 C22 H22A 109.6 . . ?
C17 C22 H22A 109.6 . . ?
C25 C22 H22B 109.6 . . ?
C17 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C25 C23 C19 108.61(10) . . ?
C25 C23 H23A 110.0 . . ?
C19 C23 H23A 110.0 . . ?
C25 C23 H23B 110.0 . . ?
C19 C23 H23B 110.0 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C21 110.21(10) . . ?
C25 C24 H24A 109.6 . . ?
C21 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C21 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C23 C25 C22 109.03(10) . . ?
C23 C25 C24 110.48(10) . . ?
C22 C25 C24 108.95(10) . . ?
C23 C25 H25 109.5 . . ?
C22 C25 H25 109.5 . . ?
C24 C25 H25 109.5 . . ?
O1 C26 C29 103.86(9) . . ?
O1 C26 C27 107.73(9) . . ?
C29 C26 C27 110.18(9) . . ?
O1 C26 C16 108.38(9) . . ?
C29 C26 C16 116.71(9) . . ?
C27 C26 C16 109.51(9) . . ?
C28 C27 C26 112.81(9) . . ?
C28 C27 H27A 109.0 . . ?
C26 C27 H27A 109.0 . . ?
C28 C27 H27B 109.0 . . ?
C26 C27 H27B 109.0 . . ?
H27A C27 H27B 107.8 . . ?
C27 C28 N1 114.06(9) . . ?
C27 C28 H28A 108.7 . . ?
N1 C28 H28A 108.7 . . ?
C27 C28 H28B 108.7 . . ?
N1 C28 H28B 108.7 . . ?
H28A C28 H28B 107.6 . . ?
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 N1 116.29(10) . . ?
C31 C30 H30A 108.2 . . ?
N1 C30 H30A 108.2 . . ?
C31 C30 H30B 108.2 . . ?
N1 C30 H30B 108.2 . . ?
H30A C30 H30B 107.4 . . ?
C36 C31 C32 118.25(14) . . ?
C36 C31 C30 121.15(13) . . ?
C32 C31 C30 120.38(13) . . ?
C33 C32 C31 120.64(13) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C32 C33 C34 120.42(14) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C35 C34 C33 119.40(15) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 120.33(15) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 120.93(14) . . ?
C35 C36 H36 119.5 . . ?
C31 C36 H36 119.5 . . ?
C38 C37 N1 116.66(10) . . ?
C38 C37 H37A 108.1 . . ?
N1 C37 H37A 108.1 . . ?
C38 C37 H37B 108.1 . . ?
N1 C37 H37B 108.1 . . ?
H37A C37 H37B 107.3 . . ?
C39 C38 C43 118.74(11) . . ?
C39 C38 C37 118.86(11) . . ?
C43 C38 C37 122.18(11) . . ?
C38 C39 C40 120.80(12) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C41 C40 C39 119.91(12) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C42 C41 C40 119.82(12) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C41 C42 C43 120.44(12) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C42 C43 C38 120.23(12) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
N1 C44 Cl2 112.68(9) . . ?
N1 C44 H44A 109.1 . . ?
Cl2 C44 H44A 109.1 . . ?
N1 C44 H44B 109.1 . . ?
Cl2 C44 H44B 109.1 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C50 112.36(11) . . ?
C46 C45 B1 128.56(11) . . ?
C50 C45 B1 118.98(11) . . ?
F1 C46 C45 121.16(10) . . ?
F1 C46 C47 114.02(10) . . ?
C45 C46 C47 124.79(12) . . ?
F2 C47 C48 119.76(11) . . ?
F2 C47 C46 120.59(12) . . ?
C48 C47 C46 119.64(12) . . ?
F3 C48 C49 120.31(12) . . ?
F3 C48 C47 120.95(12) . . ?
C49 C48 C47 118.74(11) . . ?
F4 C49 C48 119.32(12) . . ?
F4 C49 C50 121.11(12) . . ?
C48 C49 C50 119.56(12) . . ?
F5 C50 C49 115.13(12) . . ?
F5 C50 C45 119.98(11) . . ?
C49 C50 C45 124.86(12) . . ?
C56 C51 C52 112.74(12) . . ?
C56 C51 B1 127.01(11) . . ?
C52 C51 B1 120.25(11) . . ?
F6 C52 C53 115.50(11) . . ?
F6 C52 C51 119.00(11) . . ?
C53 C52 C51 125.43(12) . . ?
F7 C53 C54 119.99(12) . . ?
F7 C53 C52 121.21(12) . . ?
C54 C53 C52 118.75(13) . . ?
F8 C54 C55 120.94(13) . . ?
F8 C54 C53 120.17(13) . . ?
C55 C54 C53 118.83(13) . . ?
F9 C55 C54 119.76(13) . . ?
F9 C55 C56 120.11(13) . . ?
C54 C55 C56 120.12(12) . . ?
F10 C56 C51 121.26(12) . . ?
F10 C56 C55 114.62(12) . . ?
C51 C56 C55 124.11(13) . . ?
C58 C57 C62 112.91(11) . . ?
C58 C57 B1 127.27(11) . . ?
C62 C57 B1 119.75(11) . . ?
F11 C58 C59 114.52(11) . . ?
F11 C58 C57 121.29(11) . . ?
C59 C58 C57 124.18(12) . . ?
F12 C59 C60 120.09(12) . . ?
F12 C59 C58 120.06(12) . . ?
C60 C59 C58 119.82(12) . . ?
F13 C60 C59 120.95(13) . . ?
F13 C60 C61 120.11(13) . . ?
C59 C60 C61 118.94(12) . . ?
F14 C61 C60 119.84(12) . . ?
F14 C61 C62 120.89(13) . . ?
C60 C61 C62 119.27(12) . . ?
F15 C62 C61 115.50(11) . . ?
F15 C62 C57 119.72(11) . . ?
C61 C62 C57 124.74(12) . . ?
B1 C63 H63A 109.5 . . ?
B1 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
B1 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C63 B1 C51 114.05(10) . . ?
C63 B1 C57 106.12(10) . . ?
C51 B1 C57 110.45(10) . . ?
C63 B1 C45 110.25(10) . . ?
C51 B1 C45 103.91(9) . . ?
C57 B1 C45 112.21(10) . . ?
C65A C64A C69A 120.0 . . ?
C65A C64A Br1A 122.9(4) . . ?
C69A C64A Br1A 117.1(4) . . ?
C64A C65A C66A 120.0 . . ?
C64A C65A H65A 120.0 . . ?
C66A C65A H65A 120.0 . . ?
C67A C66A C65A 120.0 . . ?
C67A C66A H66A 120.0 . . ?
C65A C66A H66A 120.0 . . ?
C66A C67A C68A 120.0 . . ?
C66A C67A H67A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C67A C68A C69A 120.0 . . ?
C67A C68A H68A 120.0 . . ?
C69A C68A H68A 120.0 . . ?
C68A C69A C64A 120.0 . . ?
C68A C69A H69A 120.0 . . ?
C64A C69A H69A 120.0 . . ?
C65B C64B C69B 120.0 . . ?
C65B C64B Br1B 115.2(8) . . ?
C69B C64B Br1B 124.8(8) . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C65B C66B C67B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C67B C66B H66B 120.0 . . ?
C68B C67B C66B 120.0 . . ?
C68B C67B H67B 120.0 . . ?
C66B C67B H67B 120.0 . . ?
C67B C68B C69B 120.0 . . ?
C67B C68B H68B 120.0 . . ?
C69B C68B H68B 120.0 . . ?
C68B C69B C64B 120.0 . . ?
C68B C69B H69B 120.0 . . ?
C64B C69B H69B 120.0 . . ?

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
C12 Ti1 O1 C26 -53.99(10) . . . . ?
C13 Ti1 O1 C26 -46.56(11) . . . . ?
C11 Ti1 O1 C26 -24.01(9) . . . . ?
Cl1 Ti1 O1 C26 82.90(10) . . . . ?
C4 Ti1 O1 C26 -151.95(10) . . . . ?
C5 Ti1 O1 C26 173.51(10) . . . . ?
C14 Ti1 O1 C26 -4.35(12) . . . . ?
C3 Ti1 O1 C26 -135.66(9) . . . . ?
C2 Ti1 O1 C26 -163.75(9) . . . . ?
C15 Ti1 O1 C26 3.39(10) . . . . ?
C1 Ti1 O1 C26 162.66(9) . . . . ?
C5 C1 C2 C3 -2.70(14) . . . . ?
C6 C1 C2 C3 170.94(12) . . . . ?
Ti1 C1 C2 C3 -65.32(8) . . . . ?
C5 C1 C2 C7 -176.57(12) . . . . ?
C6 C1 C2 C7 -2.9(2) . . . . ?
Ti1 C1 C2 C7 120.80(13) . . . . ?
C5 C1 C2 Ti1 62.62(8) . . . . ?
C6 C1 C2 Ti1 -123.74(13) . . . . ?
C1 C2 C3 C4 2.06(13) . . . . ?
C7 C2 C3 C4 175.72(12) . . . . ?
Ti1 C2 C3 C4 -64.28(8) . . . . ?
C1 C2 C3 C8 -167.97(12) . . . . ?
C7 C2 C3 C8 5.7(2) . . . . ?
Ti1 C2 C3 C8 125.69(13) . . . . ?
C1 C2 C3 Ti1 66.35(9) . . . . ?
C7 C2 C3 Ti1 -120.00(13) . . . . ?
C2 C3 C4 C5 -0.64(13) . . . . ?
C8 C3 C4 C5 169.65(12) . . . . ?
Ti1 C3 C4 C5 -65.41(8) . . . . ?
C2 C3 C4 C9 -177.95(11) . . . . ?
C8 C3 C4 C9 -7.66(19) . . . . ?
Ti1 C3 C4 C9 117.28(12) . . . . ?
C2 C3 C4 Ti1 64.76(8) . . . . ?
C8 C3 C4 Ti1 -124.94(12) . . . . ?
C3 C4 C5 C1 -1.02(13) . . . . ?
C9 C4 C5 C1 176.29(11) . . . . ?
Ti1 C4 C5 C1 -66.59(8) . . . . ?
C3 C4 C5 C10 -178.61(12) . . . . ?
C9 C4 C5 C10 -1.3(2) . . . . ?
Ti1 C4 C5 C10 115.82(13) . . . . ?
C3 C4 C5 Ti1 65.57(8) . . . . ?
C9 C4 C5 Ti1 -117.13(12) . . . . ?
C2 C1 C5 C4 2.31(14) . . . . ?
C6 C1 C5 C4 -171.31(12) . . . . ?
Ti1 C1 C5 C4 65.28(8) . . . . ?
C2 C1 C5 C10 179.90(12) . . . . ?
C6 C1 C5 C10 6.3(2) . . . . ?
Ti1 C1 C5 C10 -117.13(13) . . . . ?
C2 C1 C5 Ti1 -62.97(9) . . . . ?
C6 C1 C5 Ti1 123.41(13) . . . . ?
C15 C11 C12 C13 -2.06(14) . . . . ?
C16 C11 C12 C13 -175.04(11) . . . . ?
Ti1 C11 C12 C13 -67.68(9) . . . . ?
C15 C11 C12 Ti1 65.62(9) . . . . ?
C16 C11 C12 Ti1 -107.36(11) . . . . ?
C11 C12 C13 C14 2.81(15) . . . . ?
Ti1 C12 C13 C14 -65.16(10) . . . . ?
C11 C12 C13 Ti1 67.97(9) . . . . ?
C12 C13 C14 C15 -2.44(15) . . . . ?
Ti1 C13 C14 C15 -64.93(9) . . . . ?
C12 C13 C14 Ti1 62.49(9) . . . . ?
C12 C11 C15 C14 0.56(14) . . . . ?
C16 C11 C15 C14 173.51(11) . . . . ?
Ti1 C11 C15 C14 63.10(9) . . . . ?
C12 C11 C15 Ti1 -62.54(8) . . . . ?
C16 C11 C15 Ti1 110.41(11) . . . . ?
C13 C14 C15 C11 1.17(15) . . . . ?
Ti1 C14 C15 C11 -62.70(9) . . . . ?
C13 C14 C15 Ti1 63.87(9) . . . . ?
C15 C11 C16 C17 47.83(15) . . . . ?
C12 C11 C16 C17 -140.57(12) . . . . ?
Ti1 C11 C16 C17 136.69(8) . . . . ?
C15 C11 C16 C21 162.28(11) . . . . ?
C12 C11 C16 C21 -26.12(16) . . . . ?
Ti1 C11 C16 C21 -108.85(9) . . . . ?
C15 C11 C16 C26 -75.21(14) . . . . ?
C12 C11 C16 C26 96.40(13) . . . . ?
Ti1 C11 C16 C26 13.66(10) . . . . ?
C11 C16 C17 C18 175.06(10) . . . . ?
C21 C16 C17 C18 57.91(12) . . . . ?
C26 C16 C17 C18 -69.22(12) . . . . ?
C11 C16 C17 C22 55.35(12) . . . . ?
C21 C16 C17 C22 -61.81(11) . . . . ?
C26 C16 C17 C22 171.07(9) . . . . ?
C22 C17 C18 C19 58.27(12) . . . . ?
C16 C17 C18 C19 -62.85(13) . . . . ?
C17 C18 C19 C20 59.56(13) . . . . ?
C17 C18 C19 C23 -59.81(12) . . . . ?
C23 C19 C20 C21 63.63(13) . . . . ?
C18 C19 C20 C21 -56.19(13) . . . . ?
C19 C20 C21 C24 -63.21(12) . . . . ?
C19 C20 C21 C16 57.48(14) . . . . ?
C11 C16 C21 C20 -173.06(9) . . . . ?
C17 C16 C21 C20 -56.04(12) . . . . ?
C26 C16 C21 C20 71.41(12) . . . . ?
C11 C16 C21 C24 -55.49(12) . . . . ?
C17 C16 C21 C24 61.53(12) . . . . ?
C26 C16 C21 C24 -171.02(9) . . . . ?
C18 C17 C22 C25 -59.58(12) . . . . ?
C16 C17 C22 C25 62.35(12) . . . . ?
C20 C19 C23 C25 -58.77(13) . . . . ?
C18 C19 C23 C25 60.43(13) . . . . ?
C20 C21 C24 C25 61.53(12) . . . . ?
C16 C21 C24 C25 -61.68(13) . . . . ?
C19 C23 C25 C22 -61.38(13) . . . . ?
C19 C23 C25 C24 58.32(13) . . . . ?
C17 C22 C25 C23 62.09(12) . . . . ?
C17 C22 C25 C24 -58.56(13) . . . . ?
C21 C24 C25 C23 -61.56(13) . . . . ?
C21 C24 C25 C22 58.20(13) . . . . ?
Ti1 O1 C26 C29 163.39(8) . . . . ?
Ti1 O1 C26 C27 -79.75(12) . . . . ?
Ti1 O1 C26 C16 38.65(13) . . . . ?
C11 C16 C26 O1 -26.49(11) . . . . ?
C17 C16 C26 O1 -145.44(9) . . . . ?
C21 C16 C26 O1 92.42(11) . . . . ?
C11 C16 C26 C29 -143.22(10) . . . . ?
C17 C16 C26 C29 97.83(12) . . . . ?
C21 C16 C26 C29 -24.31(13) . . . . ?
C11 C16 C26 C27 90.77(10) . . . . ?
C17 C16 C26 C27 -28.18(12) . . . . ?
C21 C16 C26 C27 -150.32(9) . . . . ?
O1 C26 C27 C28 -58.07(12) . . . . ?
C29 C26 C27 C28 54.59(13) . . . . ?
C16 C26 C27 C28 -175.74(9) . . . . ?
C26 C27 C28 N1 -177.87(9) . . . . ?
C44 N1 C28 C27 -55.57(13) . . . . ?
C37 N1 C28 C27 -177.21(10) . . . . ?
C30 N1 C28 C27 63.54(13) . . . . ?
C44 N1 C30 C31 178.03(11) . . . . ?
C28 N1 C30 C31 59.18(14) . . . . ?
C37 N1 C30 C31 -60.92(14) . . . . ?
N1 C30 C31 C36 -92.99(15) . . . . ?
N1 C30 C31 C32 92.46(14) . . . . ?
C36 C31 C32 C33 -0.2(2) . . . . ?
C30 C31 C32 C33 174.55(12) . . . . ?
C31 C32 C33 C34 1.3(2) . . . . ?
C32 C33 C34 C35 -0.8(2) . . . . ?
C33 C34 C35 C36 -0.7(3) . . . . ?
C34 C35 C36 C31 1.8(3) . . . . ?
C32 C31 C36 C35 -1.4(2) . . . . ?
C30 C31 C36 C35 -176.04(14) . . . . ?
C44 N1 C37 C38 -61.06(14) . . . . ?
C28 N1 C37 C38 58.03(14) . . . . ?
C30 N1 C37 C38 -179.76(11) . . . . ?
N1 C37 C38 C39 -107.48(13) . . . . ?
N1 C37 C38 C43 77.95(16) . . . . ?
C43 C38 C39 C40 0.82(19) . . . . ?
C37 C38 C39 C40 -173.94(12) . . . . ?
C38 C39 C40 C41 -2.0(2) . . . . ?
C39 C40 C41 C42 0.9(2) . . . . ?
C40 C41 C42 C43 1.5(2) . . . . ?
C41 C42 C43 C38 -2.7(2) . . . . ?
C39 C38 C43 C42 1.5(2) . . . . ?
C37 C38 C43 C42 176.12(12) . . . . ?
C28 N1 C44 Cl2 -175.13(8) . . . . ?
C37 N1 C44 Cl2 -55.26(12) . . . . ?
C30 N1 C44 Cl2 63.10(12) . . . . ?
C50 C45 C46 F1 175.29(11) . . . . ?
B1 C45 C46 F1 -1.12(19) . . . . ?
C50 C45 C46 C47 -2.33(18) . . . . ?
B1 C45 C46 C47 -178.74(12) . . . . ?
F1 C46 C47 F2 4.21(16) . . . . ?
C45 C46 C47 F2 -178.03(11) . . . . ?
F1 C46 C47 C48 -175.00(11) . . . . ?
C45 C46 C47 C48 2.76(19) . . . . ?
F2 C47 C48 F3 -1.23(18) . . . . ?
C46 C47 C48 F3 177.99(11) . . . . ?
F2 C47 C48 C49 179.52(11) . . . . ?
C46 C47 C48 C49 -1.26(19) . . . . ?
F3 C48 C49 F4 0.6(2) . . . . ?
C47 C48 C49 F4 179.81(12) . . . . ?
F3 C48 C49 C50 -179.57(12) . . . . ?
C47 C48 C49 C50 -0.3(2) . . . . ?
F4 C49 C50 F5 -1.27(19) . . . . ?
C48 C49 C50 F5 178.86(12) . . . . ?
F4 C49 C50 C45 -179.49(13) . . . . ?
C48 C49 C50 C45 0.6(2) . . . . ?
C46 C45 C50 F5 -177.52(11) . . . . ?
B1 C45 C50 F5 -0.73(18) . . . . ?
C46 C45 C50 C49 0.62(19) . . . . ?
B1 C45 C50 C49 177.41(12) . . . . ?
C56 C51 C52 F6 176.64(11) . . . . ?
B1 C51 C52 F6 -2.96(17) . . . . ?
C56 C51 C52 C53 -0.23(19) . . . . ?
B1 C51 C52 C53 -179.83(12) . . . . ?
F6 C52 C53 F7 -0.14(18) . . . . ?
C51 C52 C53 F7 176.83(12) . . . . ?
F6 C52 C53 C54 -177.74(12) . . . . ?
C51 C52 C53 C54 -0.8(2) . . . . ?
F7 C53 C54 F8 0.9(2) . . . . ?
C52 C53 C54 F8 178.49(12) . . . . ?
F7 C53 C54 C55 -176.41(13) . . . . ?
C52 C53 C54 C55 1.2(2) . . . . ?
F8 C54 C55 F9 1.0(2) . . . . ?
C53 C54 C55 F9 178.24(13) . . . . ?
F8 C54 C55 C56 -177.95(13) . . . . ?
C53 C54 C55 C56 -0.7(2) . . . . ?
C52 C51 C56 F10 -178.01(12) . . . . ?
B1 C51 C56 F10 1.6(2) . . . . ?
C52 C51 C56 C55 0.80(19) . . . . ?
B1 C51 C56 C55 -179.63(13) . . . . ?
F9 C55 C56 F10 -0.4(2) . . . . ?
C54 C55 C56 F10 178.51(13) . . . . ?
F9 C55 C56 C51 -179.29(13) . . . . ?
C54 C55 C56 C51 -0.4(2) . . . . ?
C62 C57 C58 F11 -177.42(11) . . . . ?
B1 C57 C58 F11 -0.43(18) . . . . ?
C62 C57 C58 C59 4.12(17) . . . . ?
B1 C57 C58 C59 -178.89(12) . . . . ?
F11 C58 C59 F12 -2.40(16) . . . . ?
C57 C58 C59 F12 176.15(11) . . . . ?
F11 C58 C59 C60 179.43(11) . . . . ?
C57 C58 C59 C60 -2.03(19) . . . . ?
F12 C59 C60 F13 -0.36(18) . . . . ?
C58 C59 C60 F13 177.81(11) . . . . ?
F12 C59 C60 C61 -179.33(11) . . . . ?
C58 C59 C60 C61 -1.16(18) . . . . ?
F13 C60 C61 F14 2.29(18) . . . . ?
C59 C60 C61 F14 -178.74(11) . . . . ?
F13 C60 C61 C62 -177.17(11) . . . . ?
C59 C60 C61 C62 1.81(19) . . . . ?
F14 C61 C62 F15 -1.11(17) . . . . ?
C60 C61 C62 F15 178.34(11) . . . . ?
F14 C61 C62 C57 -178.81(11) . . . . ?
C60 C61 C62 C57 0.6(2) . . . . ?
C58 C57 C62 F15 178.96(10) . . . . ?
B1 C57 C62 F15 1.71(17) . . . . ?
C58 C57 C62 C61 -3.44(18) . . . . ?
B1 C57 C62 C61 179.32(11) . . . . ?
C56 C51 B1 C63 6.86(18) . . . . ?
C52 C51 B1 C63 -173.60(11) . . . . ?
C56 C51 B1 C57 -112.54(14) . . . . ?
C52 C51 B1 C57 66.99(14) . . . . ?
C56 C51 B1 C45 126.93(13) . . . . ?
C52 C51 B1 C45 -53.54(14) . . . . ?
C58 C57 B1 C63 -113.65(13) . . . . ?
C62 C57 B1 C63 63.16(14) . . . . ?
C58 C57 B1 C51 10.45(16) . . . . ?
C62 C57 B1 C51 -172.74(10) . . . . ?
C58 C57 B1 C45 125.88(12) . . . . ?
C62 C57 B1 C45 -57.31(14) . . . . ?
C46 C45 B1 C63 -126.02(13) . . . . ?
C50 C45 B1 C63 57.77(15) . . . . ?
C46 C45 B1 C51 111.37(13) . . . . ?
C50 C45 B1 C51 -64.83(14) . . . . ?
C46 C45 B1 C57 -7.97(17) . . . . ?
C50 C45 B1 C57 175.83(11) . . . . ?
C69A C64A C65A C66A 0.0 . . . . ?
Br1A C64A C65A C66A -177.0(6) . . . . ?
C64A C65A C66A C67A 0.0 . . . . ?
C65A C66A C67A C68A 0.0 . . . . ?
C66A C67A C68A C69A 0.0 . . . . ?
C67A C68A C69A C64A 0.0 . . . . ?
C65A C64A C69A C68A 0.0 . . . . ?
Br1A C64A C69A C68A 177.2(6) . . . . ?
C69B C64B C65B C66B 0.0 . . . . ?
Br1B C64B C65B C66B 178.6(9) . . . . ?
C64B C65B C66B C67B 0.0 . . . . ?
C65B C66B C67B C68B 0.0 . . . . ?
C66B C67B C68B C69B 0.0 . . . . ?
C67B C68B C69B C64B 0.0 . . . . ?
C65B C64B C69B C68B 0.0 . . . . ?
Br1B C64B C69B C68B -178.5(10) . . . . ?

_refine_diff_density_max         0.589
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.063

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3c
_database_code_depnum_ccdc_archive 'CCDC 1871470'
_audit_update_record             
;
2018-10-04 deposited with the CCDC.
2019-01-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     Ti(CH3)(C10H15)(C33H39NO)
_chemical_formula_sum            'C44 H57 N O Ti'
_chemical_formula_weight         663.80

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.4500(8)
_cell_length_b                   40.0669(13)
_cell_length_c                   15.0655(5)
_cell_angle_alpha                90
_cell_angle_beta                 90.1527(18)
_cell_angle_gamma                90
_cell_volume                     14155.0(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9860
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.71

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             5728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.277
_shelx_estimated_absorpt_T_min   0.897
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   
;
 numerical absorption correction followed by correction based on
 symmetry-related measurements (multi-scan)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            246338
_diffrn_reflns_av_unetI/netI     0.0818
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.337
_diffrn_reflns_theta_max         28.699
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             36597
_reflns_number_gt                23400
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT V8.37A'
_computing_data_reduction        'Bruker SAINT V8.37A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         36597
_refine_ls_number_parameters     1722
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1113
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti -0.02939(2) 0.40833(2) 0.09375(3) 0.01143(9) Uani 1 1 d . . . . .
O1 O 0.00363(7) 0.37229(4) 0.15128(11) 0.0126(4) Uani 1 1 d . . . . .
N1 N 0.17835(9) 0.35571(5) 0.10023(14) 0.0136(4) Uani 1 1 d . . . . .
C1 C 0.00026(11) 0.43973(6) 0.22303(16) 0.0140(5) Uani 1 1 d . . . . .
C2 C -0.04899(11) 0.42177(6) 0.24703(16) 0.0138(5) Uani 1 1 d . . . . .
C3 C -0.09532(11) 0.43358(6) 0.19555(17) 0.0153(5) Uani 1 1 d . . . . .
C4 C -0.07482(11) 0.45979(6) 0.14056(17) 0.0148(5) Uani 1 1 d . . . . .
C5 C -0.01556(11) 0.46377(6) 0.15839(16) 0.0136(5) Uani 1 1 d . . . . .
C6 C 0.05879(11) 0.43562(6) 0.26200(17) 0.0177(6) Uani 1 1 d . . . . .
H6A H 0.063576 0.412640 0.283008 0.027 Uiso 1 1 calc R U . . .
H6B H 0.063574 0.451077 0.311885 0.027 Uiso 1 1 calc R U . . .
H6C H 0.087455 0.440460 0.216565 0.027 Uiso 1 1 calc R U . . .
C7 C -0.05217(12) 0.39515(6) 0.31751(17) 0.0184(6) Uani 1 1 d . . . . .
H7A H -0.082555 0.379308 0.302526 0.028 Uiso 1 1 calc R U . . .
H7B H -0.060383 0.405501 0.375007 0.028 Uiso 1 1 calc R U . . .
H7C H -0.015650 0.383318 0.320834 0.028 Uiso 1 1 calc R U . . .
C8 C -0.15673(11) 0.42368(7) 0.20863(18) 0.0194(6) Uani 1 1 d . . . . .
H8A H -0.178473 0.428624 0.154567 0.029 Uiso 1 1 calc R U . . .
H8B H -0.172751 0.436251 0.258480 0.029 Uiso 1 1 calc R U . . .
H8C H -0.158891 0.399728 0.221347 0.029 Uiso 1 1 calc R U . . .
C9 C -0.10987(11) 0.48257(6) 0.08256(18) 0.0192(6) Uani 1 1 d . . . . .
H9A H -0.096466 0.481020 0.021145 0.029 Uiso 1 1 calc R U . . .
H9B H -0.105921 0.505618 0.103493 0.029 Uiso 1 1 calc R U . . .
H9C H -0.150036 0.475905 0.085309 0.029 Uiso 1 1 calc R U . . .
C10 C 0.02033(11) 0.49208(6) 0.12713(17) 0.0181(6) Uani 1 1 d . . . . .
H10A H 0.007918 0.498858 0.067642 0.027 Uiso 1 1 calc R U . . .
H10B H 0.060347 0.485074 0.125132 0.027 Uiso 1 1 calc R U . . .
H10C H 0.016344 0.510942 0.168071 0.027 Uiso 1 1 calc R U . . .
C11 C -0.05724(10) 0.35833(6) 0.01826(16) 0.0129(5) Uani 1 1 d . . . . .
C12 C -0.03299(11) 0.37882(6) -0.04694(16) 0.0149(5) Uani 1 1 d . . . . .
H12 H 0.000610 0.373936 -0.079547 0.018 Uiso 1 1 calc R U . . .
C13 C -0.06668(12) 0.40806(6) -0.05644(17) 0.0184(6) Uani 1 1 d . . . . .
H13 H -0.059532 0.426052 -0.095949 0.022 Uiso 1 1 calc R U . . .
C14 C -0.11212(11) 0.40562(6) 0.00261(17) 0.0179(6) Uani 1 1 d . . . . .
H14 H -0.141973 0.421437 0.009306 0.022 Uiso 1 1 calc R U . . .
C15 C -0.10616(11) 0.37551(6) 0.05091(17) 0.0148(5) Uani 1 1 d . . . . .
H15 H -0.130537 0.368038 0.097095 0.018 Uiso 1 1 calc R U . . .
C16 C -0.03214(11) 0.32597(6) 0.05550(16) 0.0123(5) Uani 1 1 d . . . . .
C17 C -0.08266(10) 0.30467(6) 0.09502(17) 0.0134(5) Uani 1 1 d . . . . .
H17 H -0.099922 0.316921 0.146166 0.016 Uiso 1 1 calc R U . . .
C18 C -0.06572(11) 0.26919(6) 0.12499(17) 0.0163(5) Uani 1 1 d . . . . .
H18A H -0.037835 0.270653 0.174296 0.020 Uiso 1 1 calc R U . . .
H18B H -0.099861 0.257283 0.146988 0.020 Uiso 1 1 calc R U . . .
C19 C -0.03958(11) 0.24970(6) 0.04805(17) 0.0161(6) Uani 1 1 d . . . . .
H19 H -0.026602 0.227302 0.069340 0.019 Uiso 1 1 calc R U . . .
C20 C 0.01142(11) 0.26937(6) 0.01212(17) 0.0154(5) Uani 1 1 d . . . . .
H20A H 0.029130 0.256824 -0.037257 0.018 Uiso 1 1 calc R U . . .
H20B H 0.040320 0.272034 0.059615 0.018 Uiso 1 1 calc R U . . .
C21 C -0.00756(11) 0.30417(6) -0.02131(16) 0.0130(5) Uani 1 1 d . . . . .
H21 H 0.026030 0.315859 -0.047713 0.016 Uiso 1 1 calc R U . . .
C22 C -0.12871(11) 0.29930(6) 0.02205(17) 0.0157(5) Uani 1 1 d . . . . .
H22A H -0.161296 0.286837 0.047354 0.019 Uiso 1 1 calc R U . . .
H22B H -0.142915 0.321226 0.001296 0.019 Uiso 1 1 calc R U . . .
C23 C -0.08442(11) 0.24538(6) -0.02546(18) 0.0189(6) Uani 1 1 d . . . . .
H23A H -0.067767 0.232973 -0.075962 0.023 Uiso 1 1 calc R U . . .
H23B H -0.117272 0.232496 -0.002621 0.023 Uiso 1 1 calc R U . . .
C24 C -0.05289(11) 0.29867(6) -0.09428(17) 0.0162(5) Uani 1 1 d . . . . .
H24A H -0.065397 0.320500 -0.118156 0.019 Uiso 1 1 calc R U . . .
H24B H -0.036124 0.285639 -0.143571 0.019 Uiso 1 1 calc R U . . .
C25 C -0.10432(11) 0.27993(6) -0.05641(17) 0.0175(6) Uani 1 1 d . . . . .
H25 H -0.134196 0.277413 -0.103424 0.021 Uiso 1 1 calc R U . . .
C26 C 0.01596(10) 0.33853(6) 0.12678(16) 0.0122(5) Uani 1 1 d . . . . .
C27 C 0.07605(10) 0.33908(6) 0.08467(17) 0.0131(5) Uani 1 1 d . . . . .
H27A H 0.086498 0.316020 0.067591 0.016 Uiso 1 1 calc R U . . .
H27B H 0.074534 0.352613 0.029738 0.016 Uiso 1 1 calc R U . . .
C28 C 0.12281(10) 0.35311(6) 0.14504(16) 0.0139(5) Uani 1 1 d . . . . .
H28A H 0.111227 0.375510 0.166039 0.017 Uiso 1 1 calc R U . . .
H28B H 0.126860 0.338500 0.197689 0.017 Uiso 1 1 calc R U . . .
C29 C 0.01728(11) 0.31957(6) 0.21538(16) 0.0141(5) Uani 1 1 d . . . . .
H29A H 0.040573 0.331933 0.258310 0.021 Uiso 1 1 calc R U . . .
H29B H 0.033734 0.297358 0.206176 0.021 Uiso 1 1 calc R U . . .
H29C H -0.021639 0.317315 0.238164 0.021 Uiso 1 1 calc R U . . .
C30 C 0.20211(11) 0.32271(6) 0.08071(18) 0.0158(5) Uani 1 1 d . . . . .
H30A H 0.171542 0.308412 0.055883 0.019 Uiso 1 1 calc R U . . .
H30B H 0.215202 0.312384 0.136878 0.019 Uiso 1 1 calc R U . . .
C31 C 0.25128(11) 0.32350(6) 0.01627(17) 0.0141(5) Uani 1 1 d . . . . .
C32 C 0.29096(11) 0.29775(6) 0.01608(18) 0.0165(6) Uani 1 1 d . . . . .
H32 H 0.288072 0.280489 0.059078 0.020 Uiso 1 1 calc R U . . .
C33 C 0.33467(11) 0.29674(7) -0.04563(18) 0.0194(6) Uani 1 1 d . . . . .
H33 H 0.361045 0.278746 -0.045335 0.023 Uiso 1 1 calc R U . . .
C34 C 0.33977(11) 0.32208(7) -0.10780(18) 0.0194(6) Uani 1 1 d . . . . .
H34 H 0.369846 0.321671 -0.149902 0.023 Uiso 1 1 calc R U . . .
C35 C 0.30056(12) 0.34805(6) -0.10801(18) 0.0194(6) Uani 1 1 d . . . . .
H35 H 0.303990 0.365480 -0.150419 0.023 Uiso 1 1 calc R U . . .
C36 C 0.25649(11) 0.34880(6) -0.04698(17) 0.0168(6) Uani 1 1 d . . . . .
H36 H 0.229713 0.366594 -0.048141 0.020 Uiso 1 1 calc R U . . .
C37 C 0.21884(11) 0.37409(6) 0.15685(18) 0.0165(5) Uani 1 1 d . . . . .
H37A H 0.258032 0.369334 0.136112 0.020 Uiso 1 1 calc R U . . .
H37B H 0.215632 0.365554 0.218310 0.020 Uiso 1 1 calc R U . . .
C38 C 0.21028(10) 0.41133(6) 0.15823(18) 0.0156(5) Uani 1 1 d . . . . .
C39 C 0.22316(11) 0.42952(7) 0.23469(18) 0.0194(6) Uani 1 1 d . . . . .
H39 H 0.234854 0.418115 0.286943 0.023 Uiso 1 1 calc R U . . .
C40 C 0.21909(13) 0.46416(7) 0.2353(2) 0.0280(7) Uani 1 1 d . . . . .
H40 H 0.227768 0.476249 0.287883 0.034 Uiso 1 1 calc R U . . .
C41 C 0.20243(12) 0.48101(7) 0.1595(2) 0.0274(7) Uani 1 1 d . . . . .
H41 H 0.199869 0.504671 0.159896 0.033 Uiso 1 1 calc R U . . .
C42 C 0.18947(12) 0.46336(7) 0.0830(2) 0.0241(6) Uani 1 1 d . . . . .
H42 H 0.177902 0.474907 0.030933 0.029 Uiso 1 1 calc R U . . .
C43 C 0.19340(11) 0.42860(6) 0.08251(18) 0.0189(6) Uani 1 1 d . . . . .
H43 H 0.184456 0.416614 0.029877 0.023 Uiso 1 1 calc R U . . .
C44 C 0.04622(11) 0.42711(6) 0.02562(17) 0.0172(6) Uani 1 1 d . . . . .
H44A H 0.073671 0.435461 0.069468 0.026 Uiso 1 1 calc R U . . .
H44B H 0.035240 0.445275 -0.014501 0.026 Uiso 1 1 calc R U . . .
H44C H 0.063666 0.409027 -0.008669 0.026 Uiso 1 1 calc R U . . .
Ti2 Ti 0.47042(2) 0.40920(2) 0.15968(3) 0.01179(10) Uani 1 1 d . . . . .
O2 O 0.50434(7) 0.37293(4) 0.10445(11) 0.0129(4) Uani 1 1 d . . . . .
N2 N 0.67807(9) 0.35473(5) 0.15526(14) 0.0128(4) Uani 1 1 d . . . . .
C45 C 0.45336(11) 0.42187(6) 0.00565(16) 0.0141(5) Uani 1 1 d . . . . .
C46 C 0.50308(11) 0.43952(6) 0.03201(16) 0.0142(5) Uani 1 1 d . . . . .
C47 C 0.48651(11) 0.46417(6) 0.09463(17) 0.0156(5) Uani 1 1 d . . . . .
C48 C 0.42713(11) 0.46134(6) 0.10868(17) 0.0167(5) Uani 1 1 d . . . . .
C49 C 0.40680(11) 0.43500(6) 0.05352(17) 0.0163(5) Uani 1 1 d . . . . .
C50 C 0.45029(12) 0.39455(6) -0.06203(17) 0.0207(6) Uani 1 1 d . . . . .
H50A H 0.486989 0.382894 -0.064463 0.031 Uiso 1 1 calc R U . . .
H50B H 0.441630 0.404149 -0.120359 0.031 Uiso 1 1 calc R U . . .
H50C H 0.420244 0.378743 -0.045547 0.031 Uiso 1 1 calc R U . . .
C51 C 0.56216(11) 0.43425(7) -0.00301(18) 0.0189(6) Uani 1 1 d . . . . .
H51A H 0.589920 0.437908 0.044738 0.028 Uiso 1 1 calc R U . . .
H51B H 0.569409 0.450021 -0.051403 0.028 Uiso 1 1 calc R U . . .
H51C H 0.565775 0.411366 -0.025280 0.028 Uiso 1 1 calc R U . . .
C52 C 0.52401(12) 0.49177(6) 0.12821(19) 0.0220(6) Uani 1 1 d . . . . .
H52A H 0.512709 0.497712 0.188757 0.033 Uiso 1 1 calc R U . . .
H52B H 0.520011 0.511305 0.089553 0.033 Uiso 1 1 calc R U . . .
H52C H 0.563817 0.484319 0.128252 0.033 Uiso 1 1 calc R U . . .
C53 C 0.39111(12) 0.48504(7) 0.16168(19) 0.0252(6) Uani 1 1 d . . . . .
H53A H 0.354399 0.474520 0.175107 0.038 Uiso 1 1 calc R U . . .
H53B H 0.384636 0.505459 0.127295 0.038 Uiso 1 1 calc R U . . .
H53C H 0.410783 0.490598 0.217210 0.038 Uiso 1 1 calc R U . . .
C54 C 0.34507(11) 0.42647(7) 0.03796(19) 0.0231(6) Uani 1 1 d . . . . .
H54A H 0.341856 0.402990 0.020384 0.035 Uiso 1 1 calc R U . . .
H54B H 0.329678 0.440675 -0.009326 0.035 Uiso 1 1 calc R U . . .
H54C H 0.323473 0.430175 0.092681 0.035 Uiso 1 1 calc R U . . .
C55 C 0.44071(11) 0.35899(6) 0.23304(16) 0.0126(5) Uani 1 1 d . . . . .
C56 C 0.39282(11) 0.37643(6) 0.19758(17) 0.0160(5) Uani 1 1 d . . . . .
H56 H 0.369494 0.369082 0.149769 0.019 Uiso 1 1 calc R U . . .
C57 C 0.38586(12) 0.40650(6) 0.24551(17) 0.0184(6) Uani 1 1 d . . . . .
H57 H 0.356257 0.422389 0.237180 0.022 Uiso 1 1 calc R U . . .
C58 C 0.43058(12) 0.40869(6) 0.30777(17) 0.0188(6) Uani 1 1 d . . . . .
H58 H 0.437296 0.426662 0.347588 0.023 Uiso 1 1 calc R U . . .
C59 C 0.46351(11) 0.37949(6) 0.30041(16) 0.0162(5) Uani 1 1 d . . . . .
H59 H 0.496104 0.374369 0.335437 0.019 Uiso 1 1 calc R U . . .
C60 C 0.46614(10) 0.32672(6) 0.19750(16) 0.0117(5) Uani 1 1 d . . . . .
C61 C 0.49029(11) 0.30495(6) 0.27488(16) 0.0131(5) Uani 1 1 d . . . . .
H61 H 0.523830 0.316639 0.301740 0.016 Uiso 1 1 calc R U . . .
C62 C 0.50935(11) 0.27013(6) 0.24222(17) 0.0148(5) Uani 1 1 d . . . . .
H62A H 0.538328 0.272700 0.195041 0.018 Uiso 1 1 calc R U . . .
H62B H 0.526956 0.257673 0.291989 0.018 Uiso 1 1 calc R U . . .
C63 C 0.45809(11) 0.25039(6) 0.20582(17) 0.0154(5) Uani 1 1 d . . . . .
H63 H 0.471062 0.227941 0.185072 0.018 Uiso 1 1 calc R U . . .
C64 C 0.43260(11) 0.26991(6) 0.12744(17) 0.0160(5) Uani 1 1 d . . . . .
H64A H 0.398441 0.258127 0.104726 0.019 Uiso 1 1 calc R U . . .
H64B H 0.460834 0.271207 0.078823 0.019 Uiso 1 1 calc R U . . .
C65 C 0.41598(10) 0.30551(6) 0.15723(16) 0.0130(5) Uani 1 1 d . . . . .
H65 H 0.399076 0.317791 0.105699 0.016 Uiso 1 1 calc R U . . .
C66 C 0.44500(11) 0.29950(6) 0.34714(17) 0.0163(5) Uani 1 1 d . . . . .
H66A H 0.461630 0.286420 0.396587 0.020 Uiso 1 1 calc R U . . .
H66B H 0.432522 0.321337 0.370940 0.020 Uiso 1 1 calc R U . . .
C67 C 0.41337(11) 0.24624(6) 0.27798(18) 0.0181(6) Uani 1 1 d . . . . .
H67A H 0.429800 0.233866 0.328849 0.022 Uiso 1 1 calc R U . . .
H67B H 0.380552 0.233364 0.254683 0.022 Uiso 1 1 calc R U . . .
C68 C 0.36953(11) 0.30038(6) 0.22889(17) 0.0153(5) Uani 1 1 d . . . . .
H68A H 0.355481 0.322369 0.249328 0.018 Uiso 1 1 calc R U . . .
H68B H 0.336945 0.288045 0.202886 0.018 Uiso 1 1 calc R U . . .
C69 C 0.39349(11) 0.28080(6) 0.30830(17) 0.0158(5) Uani 1 1 d . . . . .
H69 H 0.363382 0.278378 0.354727 0.019 Uiso 1 1 calc R U . . .
C70 C 0.51531(10) 0.33915(6) 0.12812(16) 0.0118(5) Uani 1 1 d . . . . .
C71 C 0.57530(10) 0.33902(6) 0.17120(16) 0.0129(5) Uani 1 1 d . . . . .
H71A H 0.574305 0.352812 0.225696 0.015 Uiso 1 1 calc R U . . .
H71B H 0.584890 0.315899 0.188992 0.015 Uiso 1 1 calc R U . . .
C72 C 0.62220(10) 0.35220(6) 0.11046(16) 0.0139(5) Uani 1 1 d . . . . .
H72A H 0.625782 0.337179 0.058602 0.017 Uiso 1 1 calc R U . . .
H72B H 0.611062 0.374529 0.088247 0.017 Uiso 1 1 calc R U . . .
C73 C 0.51616(11) 0.32036(6) 0.03921(16) 0.0147(5) Uani 1 1 d . . . . .
H73A H 0.477310 0.318944 0.015390 0.022 Uiso 1 1 calc R U . . .
H73B H 0.531239 0.297812 0.048459 0.022 Uiso 1 1 calc R U . . .
H73C H 0.540485 0.332343 -0.002910 0.022 Uiso 1 1 calc R U . . .
C74 C 0.70164(10) 0.32182(6) 0.17669(18) 0.0151(5) Uani 1 1 d . . . . .
H74A H 0.714169 0.310883 0.121141 0.018 Uiso 1 1 calc R U . . .
H74B H 0.671228 0.307874 0.203054 0.018 Uiso 1 1 calc R U . . .
C75 C 0.75154(10) 0.32338(6) 0.24054(17) 0.0138(5) Uani 1 1 d . . . . .
C76 C 0.75625(11) 0.34852(6) 0.30414(17) 0.0168(5) Uani 1 1 d . . . . .
H76 H 0.728514 0.365783 0.306300 0.020 Uiso 1 1 calc R U . . .
C77 C 0.80110(11) 0.34852(7) 0.36419(18) 0.0196(6) Uani 1 1 d . . . . .
H77 H 0.804170 0.365965 0.406641 0.024 Uiso 1 1 calc R U . . .
C78 C 0.84151(11) 0.32328(6) 0.36289(18) 0.0195(6) Uani 1 1 d . . . . .
H78 H 0.872081 0.323348 0.404402 0.023 Uiso 1 1 calc R U . . .
C79 C 0.83702(11) 0.29797(7) 0.30063(18) 0.0200(6) Uani 1 1 d . . . . .
H79 H 0.864240 0.280408 0.299798 0.024 Uiso 1 1 calc R U . . .
C80 C 0.79254(11) 0.29832(7) 0.23930(18) 0.0170(6) Uani 1 1 d . . . . .
H80 H 0.790148 0.281164 0.195917 0.020 Uiso 1 1 calc R U . . .
C81 C 0.71836(11) 0.37232(6) 0.09731(17) 0.0159(5) Uani 1 1 d . . . . .
H81A H 0.714103 0.363568 0.036199 0.019 Uiso 1 1 calc R U . . .
H81B H 0.757652 0.367222 0.117351 0.019 Uiso 1 1 calc R U . . .
C82 C 0.71083(10) 0.40994(6) 0.09509(17) 0.0147(5) Uani 1 1 d . . . . .
C83 C 0.72352(11) 0.42752(7) 0.01819(18) 0.0194(6) Uani 1 1 d . . . . .
H83 H 0.733365 0.415716 -0.034274 0.023 Uiso 1 1 calc R U . . .
C84 C 0.72196(13) 0.46231(7) 0.0172(2) 0.0286(7) Uani 1 1 d . . . . .
H84 H 0.730422 0.474147 -0.035830 0.034 Uiso 1 1 calc R U . . .
C85 C 0.70802(12) 0.47950(7) 0.0938(2) 0.0294(7) Uani 1 1 d . . . . .
H85 H 0.707514 0.503213 0.093738 0.035 Uiso 1 1 calc R U . . .
C86 C 0.69486(12) 0.46219(7) 0.1702(2) 0.0245(6) Uani 1 1 d . . . . .
H86 H 0.685007 0.474034 0.222617 0.029 Uiso 1 1 calc R U . . .
C87 C 0.69597(11) 0.42751(6) 0.17088(18) 0.0179(6) Uani 1 1 d . . . . .
H87 H 0.686485 0.415767 0.223591 0.021 Uiso 1 1 calc R U . . .
C88 C 0.54459(11) 0.42788(6) 0.23338(17) 0.0181(6) Uani 1 1 d . . . . .
H88A H 0.560204 0.409964 0.270471 0.027 Uiso 1 1 calc R U . . .
H88B H 0.532964 0.446585 0.271125 0.027 Uiso 1 1 calc R U . . .
H88C H 0.573761 0.435435 0.191471 0.027 Uiso 1 1 calc R U . . .
Ti3 Ti 0.11940(2) 0.41165(2) 0.67214(3) 0.01174(10) Uani 1 1 d . . . . .
O3 O 0.08737(7) 0.37645(4) 0.60910(11) 0.0129(4) Uani 1 1 d . . . . .
N3 N -0.08730(9) 0.35751(5) 0.65336(14) 0.0138(4) Uani 1 1 d . . . . .
C89 C 0.13851(11) 0.42923(6) 0.52247(16) 0.0140(5) Uani 1 1 d . . . . .
C90 C 0.18441(11) 0.44074(6) 0.57559(17) 0.0161(5) Uani 1 1 d . . . . .
C91 C 0.16292(11) 0.46514(6) 0.63529(17) 0.0164(5) Uani 1 1 d . . . . .
C92 C 0.10338(11) 0.46856(6) 0.61847(17) 0.0163(5) Uani 1 1 d . . . . .
C93 C 0.08840(10) 0.44586(6) 0.54911(16) 0.0134(5) Uani 1 1 d . . . . .
C94 C 0.14317(12) 0.40392(6) 0.44942(17) 0.0204(6) Uani 1 1 d . . . . .
H94A H 0.174029 0.388245 0.463152 0.031 Uiso 1 1 calc R U . . .
H94B H 0.151386 0.415295 0.393302 0.031 Uiso 1 1 calc R U . . .
H94C H 0.107120 0.391699 0.444092 0.031 Uiso 1 1 calc R U . . .
C95 C 0.24613(11) 0.43256(7) 0.56100(19) 0.0232(6) Uani 1 1 d . . . . .
H95A H 0.266743 0.434043 0.617534 0.035 Uiso 1 1 calc R U . . .
H95B H 0.262498 0.448439 0.518651 0.035 Uiso 1 1 calc R U . . .
H95C H 0.249442 0.409871 0.537302 0.035 Uiso 1 1 calc R U . . .
C96 C 0.19689(12) 0.48686(7) 0.6972(2) 0.0253(7) Uani 1 1 d . . . . .
H96A H 0.177960 0.487789 0.755034 0.038 Uiso 1 1 calc R U . . .
H96B H 0.199617 0.509421 0.672435 0.038 Uiso 1 1 calc R U . . .
H96C H 0.235253 0.477529 0.704412 0.038 Uiso 1 1 calc R U . . .
C97 C 0.06573(12) 0.49516(6) 0.65638(18) 0.0218(6) Uani 1 1 d . . . . .
H97A H 0.025861 0.487923 0.653097 0.033 Uiso 1 1 calc R U . . .
H97B H 0.070480 0.515816 0.622344 0.033 Uiso 1 1 calc R U . . .
H97C H 0.076215 0.499150 0.718490 0.033 Uiso 1 1 calc R U . . .
C98 C 0.03001(11) 0.44218(7) 0.50917(17) 0.0200(6) Uani 1 1 d . . . . .
H98A H 0.026565 0.420143 0.481444 0.030 Uiso 1 1 calc R U . . .
H98B H 0.024151 0.459530 0.464212 0.030 Uiso 1 1 calc R U . . .
H98C H 0.001202 0.444464 0.555780 0.030 Uiso 1 1 calc R U . . .
C99 C 0.14877(10) 0.36039(6) 0.73983(16) 0.0122(5) Uani 1 1 d . . . . .
C100 C 0.12451(11) 0.37942(6) 0.80833(16) 0.0147(5) Uani 1 1 d . . . . .
H100 H 0.091237 0.373675 0.840760 0.018 Uiso 1 1 calc R U . . .
C101 C 0.15768(11) 0.40856(6) 0.82120(16) 0.0168(6) Uani 1 1 d . . . . .
H101 H 0.150508 0.425710 0.863268 0.020 Uiso 1 1 calc R U . . .
C102 C 0.20305(11) 0.40759(6) 0.76067(17) 0.0172(6) Uani 1 1 d . . . . .
H102 H 0.232588 0.423686 0.755385 0.021 Uiso 1 1 calc R U . . .
C103 C 0.19691(11) 0.37826(6) 0.70881(17) 0.0161(6) Uani 1 1 d . . . . .
H103 H 0.221001 0.371704 0.661308 0.019 Uiso 1 1 calc R U . . .
C104 C 0.12388(10) 0.32864(6) 0.69896(16) 0.0122(5) Uani 1 1 d . . . . .
C105 C 0.17433(10) 0.30797(6) 0.65775(17) 0.0134(5) Uani 1 1 d . . . . .
H105 H 0.191651 0.320881 0.607816 0.016 Uiso 1 1 calc R U . . .
C106 C 0.15730(11) 0.27284(6) 0.62449(16) 0.0154(5) Uani 1 1 d . . . . .
H10D H 0.129143 0.274939 0.575727 0.018 Uiso 1 1 calc R U . . .
H10E H 0.191356 0.261278 0.600913 0.018 Uiso 1 1 calc R U . . .
C107 C 0.13161(11) 0.25228(6) 0.70001(17) 0.0161(6) Uani 1 1 d . . . . .
H107 H 0.118791 0.230129 0.676805 0.019 Uiso 1 1 calc R U . . .
C108 C 0.08052(11) 0.27134(6) 0.73734(17) 0.0153(5) Uani 1 1 d . . . . .
H10F H 0.062891 0.258172 0.785631 0.018 Uiso 1 1 calc R U . . .
H10G H 0.051634 0.274453 0.690027 0.018 Uiso 1 1 calc R U . . .
C109 C 0.09905(11) 0.30576(6) 0.77362(16) 0.0129(5) Uani 1 1 d . . . . .
H109 H 0.065309 0.317045 0.800816 0.015 Uiso 1 1 calc R U . . .
C110 C 0.22030(11) 0.30159(6) 0.73034(17) 0.0154(5) Uani 1 1 d . . . . .
H11A H 0.252889 0.289471 0.703890 0.018 Uiso 1 1 calc R U . . .
H11B H 0.234531 0.323229 0.753109 0.018 Uiso 1 1 calc R U . . .
C111 C 0.17622(11) 0.24715(6) 0.77318(17) 0.0174(6) Uani 1 1 d . . . . .
H11C H 0.159490 0.234134 0.822519 0.021 Uiso 1 1 calc R U . . .
H11D H 0.209133 0.234549 0.749417 0.021 Uiso 1 1 calc R U . . .
C112 C 0.14438(11) 0.29944(6) 0.84649(16) 0.0153(5) Uani 1 1 d . . . . .
H11E H 0.156772 0.320989 0.872254 0.018 Uiso 1 1 calc R U . . .
H11F H 0.127586 0.285801 0.894575 0.018 Uiso 1 1 calc R U . . .
C113 C 0.19602(11) 0.28120(6) 0.80711(17) 0.0163(6) Uani 1 1 d . . . . .
H113 H 0.225886 0.278133 0.853902 0.020 Uiso 1 1 calc R U . . .
C114 C 0.07575(10) 0.34236(6) 0.62875(16) 0.0112(5) Uani 1 1 d . . . . .
C115 C 0.01542(10) 0.34140(6) 0.66933(16) 0.0129(5) Uani 1 1 d . . . . .
H11G H 0.005893 0.317974 0.684006 0.016 Uiso 1 1 calc R U . . .
H11H H 0.015790 0.354216 0.725511 0.016 Uiso 1 1 calc R U . . .
C116 C -0.03133(10) 0.35545(6) 0.60930(17) 0.0160(5) Uani 1 1 d . . . . .
H11I H -0.020037 0.378038 0.589320 0.019 Uiso 1 1 calc R U . . .
H11J H -0.034859 0.341132 0.556015 0.019 Uiso 1 1 calc R U . . .
C117 C 0.07563(11) 0.32505(6) 0.53758(16) 0.0148(5) Uani 1 1 d . . . . .
H11K H 0.052117 0.337914 0.495992 0.022 Uiso 1 1 calc R U . . .
H11L H 0.059940 0.302493 0.543577 0.022 Uiso 1 1 calc R U . . .
H11M H 0.114740 0.323714 0.515119 0.022 Uiso 1 1 calc R U . . .
C118 C -0.11033(11) 0.32439(6) 0.67391(17) 0.0155(5) Uani 1 1 d . . . . .
H11N H -0.079610 0.310497 0.699862 0.019 Uiso 1 1 calc R U . . .
H11O H -0.122891 0.313609 0.618063 0.019 Uiso 1 1 calc R U . . .
C119 C -0.15976(11) 0.32541(6) 0.73749(17) 0.0144(5) Uani 1 1 d . . . . .
C120 C -0.19955(11) 0.29963(7) 0.73744(18) 0.0182(6) Uani 1 1 d . . . . .
H120 H -0.196478 0.282236 0.694849 0.022 Uiso 1 1 calc R U . . .
C121 C -0.24361(12) 0.29895(7) 0.79864(18) 0.0211(6) Uani 1 1 d . . . . .
H121 H -0.270179 0.281052 0.798160 0.025 Uiso 1 1 calc R U . . .
C122 C -0.24889(12) 0.32424(7) 0.86022(18) 0.0215(6) Uani 1 1 d . . . . .
H122 H -0.279287 0.323953 0.901767 0.026 Uiso 1 1 calc R U . . .
C123 C -0.20957(11) 0.35008(7) 0.86111(19) 0.0201(6) Uani 1 1 d . . . . .
H123 H -0.213068 0.367495 0.903534 0.024 Uiso 1 1 calc R U . . .
C124 C -0.16526(11) 0.35068(6) 0.80064(18) 0.0190(6) Uani 1 1 d . . . . .
H124 H -0.138397 0.368422 0.802132 0.023 Uiso 1 1 calc R U . . .
C125 C -0.12793(11) 0.37510(6) 0.59606(17) 0.0162(5) Uani 1 1 d . . . . .
H12A H -0.167045 0.368999 0.614537 0.019 Uiso 1 1 calc R U . . .
H12B H -0.122736 0.367164 0.534381 0.019 Uiso 1 1 calc R U . . .
C126 C -0.12282(10) 0.41275(6) 0.59683(17) 0.0141(5) Uani 1 1 d . . . . .
C127 C -0.14035(11) 0.43120(6) 0.52275(18) 0.0185(6) Uani 1 1 d . . . . .
H127 H -0.151219 0.419856 0.469975 0.022 Uiso 1 1 calc R U . . .
C128 C -0.14210(12) 0.46574(7) 0.52519(19) 0.0240(6) Uani 1 1 d . . . . .
H128 H -0.154778 0.477864 0.474664 0.029 Uiso 1 1 calc R U . . .
C129 C -0.12539(12) 0.48268(7) 0.6012(2) 0.0262(7) Uani 1 1 d . . . . .
H129 H -0.126467 0.506368 0.603085 0.031 Uiso 1 1 calc R U . . .
C130 C -0.10719(12) 0.46471(7) 0.6741(2) 0.0237(6) Uani 1 1 d . . . . .
H130 H -0.095375 0.476205 0.726152 0.028 Uiso 1 1 calc R U . . .
C131 C -0.10588(11) 0.43000(6) 0.67250(18) 0.0181(6) Uani 1 1 d . . . . .
H131 H -0.093349 0.418033 0.723370 0.022 Uiso 1 1 calc R U . . .
C132 C 0.04327(11) 0.42777(6) 0.74401(17) 0.0169(6) Uani 1 1 d . . . . .
H13A H 0.015254 0.436684 0.701859 0.025 Uiso 1 1 calc R U . . .
H13B H 0.053691 0.445144 0.786861 0.025 Uiso 1 1 calc R U . . .
H13C H 0.026764 0.408687 0.775519 0.025 Uiso 1 1 calc R U . . .
Ti4 Ti 0.61581(2) 0.40824(2) 0.58392(3) 0.01219(10) Uani 1 1 d . . . . .
O4 O 0.58408(7) 0.37232(4) 0.64341(11) 0.0134(4) Uani 1 1 d . . . . .
N4 N 0.41046(9) 0.35284(5) 0.59739(14) 0.0133(4) Uani 1 1 d . . . . .
C133 C 0.63703(11) 0.42372(6) 0.73475(16) 0.0153(5) Uani 1 1 d . . . . .
C134 C 0.58477(11) 0.43903(6) 0.71110(17) 0.0152(5) Uani 1 1 d . . . . .
C135 C 0.59572(11) 0.46325(6) 0.64456(17) 0.0163(5) Uani 1 1 d . . . . .
C136 C 0.65511(11) 0.46247(6) 0.62555(17) 0.0175(6) Uani 1 1 d . . . . .
C137 C 0.68051(11) 0.43796(6) 0.68198(17) 0.0160(5) Uani 1 1 d . . . . .
C138 C 0.64515(12) 0.39776(6) 0.80495(17) 0.0192(6) Uani 1 1 d . . . . .
H13D H 0.610837 0.383875 0.808777 0.029 Uiso 1 1 calc R U . . .
H13E H 0.651981 0.408652 0.862241 0.029 Uiso 1 1 calc R U . . .
H13F H 0.677956 0.383730 0.789850 0.029 Uiso 1 1 calc R U . . .
C139 C 0.52775(11) 0.43097(6) 0.75135(17) 0.0179(6) Uani 1 1 d . . . . .
H13G H 0.497424 0.436355 0.708831 0.027 Uiso 1 1 calc R U . . .
H13H H 0.522519 0.444148 0.805519 0.027 Uiso 1 1 calc R U . . .
H13I H 0.526186 0.407149 0.765926 0.027 Uiso 1 1 calc R U . . .
C140 C 0.55479(12) 0.48935(7) 0.61135(19) 0.0221(6) Uani 1 1 d . . . . .
H14A H 0.550591 0.487276 0.546844 0.033 Uiso 1 1 calc R U . . .
H14B H 0.569501 0.511579 0.625915 0.033 Uiso 1 1 calc R U . . .
H14C H 0.517595 0.486183 0.639646 0.033 Uiso 1 1 calc R U . . .
C141 C 0.68522(12) 0.48603(7) 0.5645(2) 0.0249(6) Uani 1 1 d . . . . .
H14D H 0.725908 0.480498 0.562927 0.037 Uiso 1 1 calc R U . . .
H14E H 0.680387 0.508947 0.585955 0.037 Uiso 1 1 calc R U . . .
H14F H 0.669072 0.484080 0.504668 0.037 Uiso 1 1 calc R U . . .
C142 C 0.74309(11) 0.43187(7) 0.69479(19) 0.0239(6) Uani 1 1 d . . . . .
H14G H 0.749466 0.408290 0.708921 0.036 Uiso 1 1 calc R U . . .
H14H H 0.757228 0.445765 0.743665 0.036 Uiso 1 1 calc R U . . .
H14I H 0.763478 0.437593 0.640168 0.036 Uiso 1 1 calc R U . . .
C143 C 0.64688(10) 0.35794(6) 0.51389(16) 0.0130(5) Uani 1 1 d . . . . .
C144 C 0.69453(11) 0.37630(6) 0.54694(17) 0.0150(5) Uani 1 1 d . . . . .
H144 H 0.718624 0.369795 0.594680 0.018 Uiso 1 1 calc R U . . .
C145 C 0.69969(11) 0.40586(6) 0.49636(18) 0.0185(6) Uani 1 1 d . . . . .
H145 H 0.728758 0.422215 0.502603 0.022 Uiso 1 1 calc R U . . .
C146 C 0.65433(12) 0.40686(6) 0.43523(17) 0.0191(6) Uani 1 1 d . . . . .
H146 H 0.646528 0.424284 0.394205 0.023 Uiso 1 1 calc R U . . .
C147 C 0.62250(11) 0.37724(6) 0.44591(16) 0.0159(5) Uani 1 1 d . . . . .
H147 H 0.589694 0.371292 0.412327 0.019 Uiso 1 1 calc R U . . .
C148 C 0.62266(10) 0.32558(6) 0.55256(16) 0.0123(5) Uani 1 1 d . . . . .
C149 C 0.59886(10) 0.30294(6) 0.47669(16) 0.0134(5) Uani 1 1 d . . . . .
H149 H 0.564815 0.314031 0.449594 0.016 Uiso 1 1 calc R U . . .
C150 C 0.58119(11) 0.26817(6) 0.51129(17) 0.0155(5) Uani 1 1 d . . . . .
H15A H 0.552209 0.270717 0.558479 0.019 Uiso 1 1 calc R U . . .
H15B H 0.563983 0.255098 0.462307 0.019 Uiso 1 1 calc R U . . .
C151 C 0.63317(11) 0.24945(6) 0.54842(17) 0.0167(6) Uani 1 1 d . . . . .
H151 H 0.620969 0.227049 0.570656 0.020 Uiso 1 1 calc R U . . .
C152 C 0.65810(11) 0.26980(6) 0.62542(17) 0.0161(5) Uani 1 1 d . . . . .
H15C H 0.692478 0.258477 0.648949 0.019 Uiso 1 1 calc R U . . .
H15D H 0.629780 0.271316 0.673880 0.019 Uiso 1 1 calc R U . . .
C153 C 0.67402(10) 0.30531(6) 0.59351(16) 0.0135(5) Uani 1 1 d . . . . .
H153 H 0.690838 0.318169 0.644085 0.016 Uiso 1 1 calc R U . . .
C154 C 0.64405(11) 0.29764(6) 0.40447(17) 0.0164(5) Uani 1 1 d . . . . .
H15E H 0.655806 0.319499 0.379971 0.020 Uiso 1 1 calc R U . . .
H15F H 0.627627 0.284214 0.355514 0.020 Uiso 1 1 calc R U . . .
C155 C 0.67800(11) 0.24499(6) 0.47575(18) 0.0180(6) Uani 1 1 d . . . . .
H15G H 0.661828 0.231940 0.425889 0.022 Uiso 1 1 calc R U . . .
H15H H 0.711375 0.232765 0.499609 0.022 Uiso 1 1 calc R U . . .
C156 C 0.71997(11) 0.29992(6) 0.52157(17) 0.0169(5) Uani 1 1 d . . . . .
H15I H 0.733494 0.321848 0.499886 0.020 Uiso 1 1 calc R U . . .
H15J H 0.752936 0.288017 0.547866 0.020 Uiso 1 1 calc R U . . .
C157 C 0.69633(11) 0.27958(6) 0.44315(17) 0.0167(6) Uani 1 1 d . . . . .
H157 H 0.726277 0.277232 0.396431 0.020 Uiso 1 1 calc R U . . .
C158 C 0.57384(10) 0.33810(6) 0.62249(16) 0.0118(5) Uani 1 1 d . . . . .
C159 C 0.51342(10) 0.33663(6) 0.58105(16) 0.0130(5) Uani 1 1 d . . . . .
H15K H 0.513273 0.349805 0.525455 0.016 Uiso 1 1 calc R U . . .
H15L H 0.504623 0.313195 0.565373 0.016 Uiso 1 1 calc R U . . .
C160 C 0.46653(10) 0.34985(6) 0.64189(16) 0.0146(5) Uani 1 1 d . . . . .
H16A H 0.462752 0.334686 0.693432 0.017 Uiso 1 1 calc R U . . .
H16B H 0.477978 0.372045 0.664634 0.017 Uiso 1 1 calc R U . . .
C161 C 0.57430(11) 0.32030(6) 0.71272(16) 0.0152(5) Uani 1 1 d . . . . .
H16C H 0.613443 0.319323 0.735522 0.023 Uiso 1 1 calc R U . . .
H16D H 0.559458 0.297584 0.705626 0.023 Uiso 1 1 calc R U . . .
H16E H 0.550297 0.332612 0.754598 0.023 Uiso 1 1 calc R U . . .
C162 C 0.38732(11) 0.32026(6) 0.57264(17) 0.0152(5) Uani 1 1 d . . . . .
H16F H 0.375298 0.308347 0.627043 0.018 Uiso 1 1 calc R U . . .
H16G H 0.417713 0.306913 0.544141 0.018 Uiso 1 1 calc R U . . .
C163 C 0.33696(11) 0.32275(6) 0.50985(17) 0.0139(5) Uani 1 1 d . . . . .
C164 C 0.29557(11) 0.29783(7) 0.50917(18) 0.0178(6) Uani 1 1 d . . . . .
H164 H 0.298160 0.279952 0.550405 0.021 Uiso 1 1 calc R U . . .
C165 C 0.25057(12) 0.29872(7) 0.44917(18) 0.0214(6) Uani 1 1 d . . . . .
H165 H 0.222853 0.281429 0.449228 0.026 Uiso 1 1 calc R U . . .
C166 C 0.24607(12) 0.32473(7) 0.38938(18) 0.0223(6) Uani 1 1 d . . . . .
H166 H 0.215231 0.325389 0.348402 0.027 Uiso 1 1 calc R U . . .
C167 C 0.28673(11) 0.34986(7) 0.38935(18) 0.0203(6) Uani 1 1 d . . . . .
H167 H 0.283615 0.367857 0.348551 0.024 Uiso 1 1 calc R U . . .
C168 C 0.33209(11) 0.34875(6) 0.44906(17) 0.0182(6) Uani 1 1 d . . . . .
H168 H 0.360020 0.365922 0.448302 0.022 Uiso 1 1 calc R U . . .
C169 C 0.36995(11) 0.36949(6) 0.65657(17) 0.0152(5) Uani 1 1 d . . . . .
H16H H 0.373508 0.359653 0.716604 0.018 Uiso 1 1 calc R U . . .
H16I H 0.330760 0.365033 0.635050 0.018 Uiso 1 1 calc R U . . .
C170 C 0.37836(10) 0.40686(6) 0.66338(17) 0.0147(5) Uani 1 1 d . . . . .
C171 C 0.39479(11) 0.42552(6) 0.59041(18) 0.0178(6) Uani 1 1 d . . . . .
H171 H 0.403074 0.414637 0.535921 0.021 Uiso 1 1 calc R U . . .
C172 C 0.39922(11) 0.45986(7) 0.59624(19) 0.0220(6) Uani 1 1 d . . . . .
H172 H 0.410361 0.472377 0.545622 0.026 Uiso 1 1 calc R U . . .
C173 C 0.38757(12) 0.47617(7) 0.6752(2) 0.0248(6) Uani 1 1 d . . . . .
H173 H 0.390577 0.499779 0.678782 0.030 Uiso 1 1 calc R U . . .
C174 C 0.37154(11) 0.45783(7) 0.74859(19) 0.0225(6) Uani 1 1 d . . . . .
H174 H 0.363813 0.468776 0.803180 0.027 Uiso 1 1 calc R U . . .
C175 C 0.36674(11) 0.42338(6) 0.74255(17) 0.0169(6) Uani 1 1 d . . . . .
H175 H 0.355370 0.410909 0.793135 0.020 Uiso 1 1 calc R U . . .
C176 C 0.53967(11) 0.42429(6) 0.51089(17) 0.0186(6) Uani 1 1 d . . . . .
H17A H 0.523385 0.405210 0.478977 0.028 Uiso 1 1 calc R U . . .
H17B H 0.550094 0.441742 0.468343 0.028 Uiso 1 1 calc R U . . .
H17C H 0.511469 0.433095 0.552683 0.028 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O1 1.8527(16) . ?
Ti1 C44 2.185(3) . ?
Ti1 C15 2.320(2) . ?
Ti1 C14 2.376(2) . ?
Ti1 C11 2.394(2) . ?
Ti1 C3 2.404(3) . ?
Ti1 C2 2.417(2) . ?
Ti1 C1 2.419(2) . ?
Ti1 C13 2.424(2) . ?
Ti1 C4 2.427(2) . ?
Ti1 C12 2.428(2) . ?
Ti1 C5 2.447(2) . ?
O1 C26 1.432(3) . ?
N1 C30 1.465(3) . ?
N1 C37 1.472(3) . ?
N1 C28 1.472(3) . ?
C1 C2 1.409(4) . ?
C1 C5 1.418(3) . ?
C1 C6 1.501(3) . ?
C2 C3 1.415(3) . ?
C2 C7 1.507(3) . ?
C3 C4 1.422(3) . ?
C3 C8 1.507(4) . ?
C4 C5 1.424(3) . ?
C4 C9 1.506(3) . ?
C5 C10 1.490(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.402(3) . ?
C11 C15 1.427(3) . ?
C11 C16 1.530(3) . ?
C12 C13 1.420(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.415(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.561(3) . ?
C16 C17 1.578(3) . ?
C16 C26 1.635(3) . ?
C17 C18 1.543(3) . ?
C17 C22 1.554(3) . ?
C17 H17 1.0000 . ?
C18 C19 1.528(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.532(4) . ?
C19 C23 1.535(3) . ?
C19 H19 1.0000 . ?
C20 C21 1.547(3) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C24 1.543(3) . ?
C21 H21 1.0000 . ?
C22 C25 1.526(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C25 1.533(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.532(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25 1.0000 . ?
C26 C29 1.536(3) . ?
C26 C27 1.547(4) . ?
C27 C28 1.530(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.510(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.389(3) . ?
C31 C36 1.397(3) . ?
C32 C33 1.386(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.389(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.385(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.506(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C43 1.391(4) . ?
C38 C39 1.395(4) . ?
C39 C40 1.391(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.382(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.396(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
Ti2 O2 1.8549(17) . ?
Ti2 C88 2.193(2) . ?
Ti2 C56 2.317(3) . ?
Ti2 C57 2.373(3) . ?
Ti2 C55 2.399(2) . ?
Ti2 C46 2.402(2) . ?
Ti2 C45 2.408(2) . ?
Ti2 C49 2.417(2) . ?
Ti2 C58 2.421(3) . ?
Ti2 C59 2.437(2) . ?
Ti2 C47 2.441(2) . ?
Ti2 C48 2.446(2) . ?
O2 C70 1.423(3) . ?
N2 C74 1.465(3) . ?
N2 C81 1.468(3) . ?
N2 C72 1.476(3) . ?
C45 C49 1.412(4) . ?
C45 C46 1.419(3) . ?
C45 C50 1.498(3) . ?
C46 C47 1.421(4) . ?
C46 C51 1.499(4) . ?
C47 C48 1.414(4) . ?
C47 C52 1.500(3) . ?
C48 C49 1.424(3) . ?
C48 C53 1.502(4) . ?
C49 C54 1.505(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C59 1.410(3) . ?
C55 C56 1.425(3) . ?
C55 C60 1.522(3) . ?
C56 C57 1.414(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.408(4) . ?
C57 H57 0.9500 . ?
C58 C59 1.407(4) . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C60 C61 1.561(3) . ?
C60 C65 1.572(3) . ?
C60 C70 1.636(3) . ?
C61 C66 1.539(3) . ?
C61 C62 1.546(3) . ?
C61 H61 1.0000 . ?
C62 C63 1.539(3) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C67 1.522(4) . ?
C63 C64 1.536(3) . ?
C63 H63 1.0000 . ?
C64 C65 1.546(3) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C68 1.549(3) . ?
C65 H65 1.0000 . ?
C66 C69 1.536(3) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C69 1.531(3) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 C69 1.536(3) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69 1.0000 . ?
C70 C73 1.537(3) . ?
C70 C71 1.548(3) . ?
C71 C72 1.527(3) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.514(3) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C80 1.390(3) . ?
C75 C76 1.395(3) . ?
C76 C77 1.385(4) . ?
C76 H76 0.9500 . ?
C77 C78 1.386(4) . ?
C77 H77 0.9500 . ?
C78 C79 1.386(4) . ?
C78 H78 0.9500 . ?
C79 C80 1.392(4) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.518(3) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C87 1.387(4) . ?
C82 C83 1.389(4) . ?
C83 C84 1.395(4) . ?
C83 H83 0.9500 . ?
C84 C85 1.384(4) . ?
C84 H84 0.9500 . ?
C85 C86 1.380(4) . ?
C85 H85 0.9500 . ?
C86 C87 1.390(4) . ?
C86 H86 0.9500 . ?
C87 H87 0.9500 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
Ti3 O3 1.8577(17) . ?
Ti3 C132 2.188(3) . ?
Ti3 C103 2.322(2) . ?
Ti3 C102 2.375(2) . ?
Ti3 C99 2.394(2) . ?
Ti3 C89 2.405(2) . ?
Ti3 C90 2.410(3) . ?
Ti3 C93 2.416(2) . ?
Ti3 C101 2.419(2) . ?
Ti3 C100 2.427(2) . ?
Ti3 C91 2.439(2) . ?
Ti3 C92 2.448(2) . ?
O3 C114 1.424(3) . ?
N3 C125 1.464(3) . ?
N3 C118 1.466(3) . ?
N3 C116 1.475(3) . ?
C89 C93 1.410(3) . ?
C89 C90 1.417(3) . ?
C89 C94 1.501(3) . ?
C90 C91 1.422(4) . ?
C90 C95 1.501(4) . ?
C91 C92 1.425(4) . ?
C91 C96 1.502(4) . ?
C92 C93 1.429(3) . ?
C92 C97 1.498(4) . ?
C93 C98 1.501(3) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.405(3) . ?
C99 C103 1.417(4) . ?
C99 C104 1.528(3) . ?
C100 C101 1.416(3) . ?
C100 H100 0.9500 . ?
C101 C102 1.404(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.418(4) . ?
C102 H102 0.9500 . ?
C103 H103 0.9500 . ?
C104 C109 1.565(3) . ?
C104 C105 1.573(3) . ?
C104 C114 1.640(3) . ?
C105 C106 1.546(3) . ?
C105 C110 1.555(3) . ?
C105 H105 1.0000 . ?
C106 C107 1.530(4) . ?
C106 H10D 0.9900 . ?
C106 H10E 0.9900 . ?
C107 C108 1.529(4) . ?
C107 C111 1.532(3) . ?
C107 H107 1.0000 . ?
C108 C109 1.546(3) . ?
C108 H10F 0.9900 . ?
C108 H10G 0.9900 . ?
C109 C112 1.547(3) . ?
C109 H109 1.0000 . ?
C110 C113 1.527(4) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C111 C113 1.528(3) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C112 C113 1.535(4) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C113 H113 1.0000 . ?
C114 C117 1.539(3) . ?
C114 C115 1.543(3) . ?
C115 C116 1.527(3) . ?
C115 H11G 0.9900 . ?
C115 H11H 0.9900 . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C117 H11M 0.9800 . ?
C118 C119 1.506(4) . ?
C118 H11N 0.9900 . ?
C118 H11O 0.9900 . ?
C119 C120 1.392(3) . ?
C119 C124 1.396(4) . ?
C120 C121 1.387(4) . ?
C120 H120 0.9500 . ?
C121 C122 1.380(4) . ?
C121 H121 0.9500 . ?
C122 C123 1.386(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.384(4) . ?
C123 H123 0.9500 . ?
C124 H124 0.9500 . ?
C125 C126 1.513(3) . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C126 C131 1.390(3) . ?
C126 C127 1.399(3) . ?
C127 C128 1.385(4) . ?
C127 H127 0.9500 . ?
C128 C129 1.387(4) . ?
C128 H128 0.9500 . ?
C129 C130 1.380(4) . ?
C129 H129 0.9500 . ?
C130 C131 1.391(4) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
Ti4 O4 1.8528(17) . ?
Ti4 C176 2.191(3) . ?
Ti4 C144 2.315(3) . ?
Ti4 C145 2.373(3) . ?
Ti4 C143 2.390(2) . ?
Ti4 C134 2.394(3) . ?
Ti4 C133 2.406(2) . ?
Ti4 C146 2.418(3) . ?
Ti4 C137 2.427(2) . ?
Ti4 C147 2.427(2) . ?
Ti4 C135 2.432(2) . ?
Ti4 C136 2.441(2) . ?
O4 C158 1.427(3) . ?
N4 C162 1.462(3) . ?
N4 C169 1.465(3) . ?
N4 C160 1.479(3) . ?
C133 C137 1.415(4) . ?
C133 C134 1.415(3) . ?
C133 C138 1.495(3) . ?
C134 C135 1.419(4) . ?
C134 C139 1.505(4) . ?
C135 C136 1.423(4) . ?
C135 C140 1.504(3) . ?
C136 C137 1.428(3) . ?
C136 C141 1.496(4) . ?
C137 C142 1.500(4) . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C139 H13G 0.9800 . ?
C139 H13H 0.9800 . ?
C139 H13I 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 C147 1.404(3) . ?
C143 C144 1.427(3) . ?
C143 C148 1.531(3) . ?
C144 C145 1.414(4) . ?
C144 H144 0.9500 . ?
C145 C146 1.406(4) . ?
C145 H145 0.9500 . ?
C146 C147 1.411(4) . ?
C146 H146 0.9500 . ?
C147 H147 0.9500 . ?
C148 C149 1.561(3) . ?
C148 C153 1.577(3) . ?
C148 C158 1.637(3) . ?
C149 C154 1.535(3) . ?
C149 C150 1.544(3) . ?
C149 H149 1.0000 . ?
C150 C151 1.536(3) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C155 1.530(4) . ?
C151 C152 1.533(3) . ?
C151 H151 1.0000 . ?
C152 C153 1.548(3) . ?
C152 H15C 0.9900 . ?
C152 H15D 0.9900 . ?
C153 C156 1.546(4) . ?
C153 H153 1.0000 . ?
C154 C157 1.537(3) . ?
C154 H15E 0.9900 . ?
C154 H15F 0.9900 . ?
C155 C157 1.532(3) . ?
C155 H15G 0.9900 . ?
C155 H15H 0.9900 . ?
C156 C157 1.537(3) . ?
C156 H15I 0.9900 . ?
C156 H15J 0.9900 . ?
C157 H157 1.0000 . ?
C158 C161 1.535(3) . ?
C158 C159 1.548(3) . ?
C159 C160 1.528(3) . ?
C159 H15K 0.9900 . ?
C159 H15L 0.9900 . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C161 H16C 0.9800 . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C162 C163 1.514(3) . ?
C162 H16F 0.9900 . ?
C162 H16G 0.9900 . ?
C163 C168 1.392(3) . ?
C163 C164 1.393(3) . ?
C164 C165 1.388(4) . ?
C164 H164 0.9500 . ?
C165 C166 1.381(4) . ?
C165 H165 0.9500 . ?
C166 C167 1.387(4) . ?
C166 H166 0.9500 . ?
C167 C168 1.392(4) . ?
C167 H167 0.9500 . ?
C168 H168 0.9500 . ?
C169 C170 1.513(3) . ?
C169 H16H 0.9900 . ?
C169 H16I 0.9900 . ?
C170 C171 1.385(4) . ?
C170 C175 1.392(4) . ?
C171 C172 1.383(4) . ?
C171 H171 0.9500 . ?
C172 C173 1.385(4) . ?
C172 H172 0.9500 . ?
C173 C174 1.381(4) . ?
C173 H173 0.9500 . ?
C174 C175 1.388(4) . ?
C174 H174 0.9500 . ?
C175 H175 0.9500 . ?
C176 H17A 0.9800 . ?
C176 H17B 0.9800 . ?
C176 H17C 0.9800 . ?

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
O1 Ti1 C44 98.60(9) . . ?
O1 Ti1 C15 90.66(8) . . ?
C44 Ti1 C15 134.01(10) . . ?
O1 Ti1 C14 125.05(8) . . ?
C44 Ti1 C14 113.99(10) . . ?
C15 Ti1 C14 35.06(8) . . ?
O1 Ti1 C11 71.53(8) . . ?
C44 Ti1 C11 106.61(9) . . ?
C15 Ti1 C11 35.19(8) . . ?
C14 Ti1 C11 57.72(8) . . ?
O1 Ti1 C3 107.36(8) . . ?
C44 Ti1 C3 132.75(9) . . ?
C15 Ti1 C3 85.19(9) . . ?
C14 Ti1 C3 82.09(9) . . ?
C11 Ti1 C3 118.70(9) . . ?
O1 Ti1 C2 78.87(8) . . ?
C44 Ti1 C2 121.93(9) . . ?
C15 Ti1 C2 104.05(9) . . ?
C14 Ti1 C2 113.91(9) . . ?
C11 Ti1 C2 126.03(9) . . ?
C3 Ti1 C2 34.13(8) . . ?
O1 Ti1 C1 84.83(8) . . ?
C44 Ti1 C1 88.12(9) . . ?
C15 Ti1 C1 137.73(9) . . ?
C14 Ti1 C1 136.17(9) . . ?
C11 Ti1 C1 153.54(8) . . ?
C3 Ti1 C1 56.73(8) . . ?
C2 Ti1 C1 33.88(8) . . ?
O1 Ti1 C13 125.64(8) . . ?
C44 Ti1 C13 81.62(10) . . ?
C15 Ti1 C13 57.31(9) . . ?
C14 Ti1 C13 33.73(9) . . ?
C11 Ti1 C13 57.01(8) . . ?
C3 Ti1 C13 111.49(9) . . ?
C2 Ti1 C13 145.49(9) . . ?
C1 Ti1 C13 148.88(8) . . ?
O1 Ti1 C4 135.20(8) . . ?
C44 Ti1 C4 101.61(9) . . ?
C15 Ti1 C4 102.80(8) . . ?
C14 Ti1 C4 81.28(8) . . ?
C11 Ti1 C4 136.88(8) . . ?
C3 Ti1 C4 34.24(8) . . ?
C2 Ti1 C4 56.51(8) . . ?
C1 Ti1 C4 56.60(8) . . ?
C13 Ti1 C4 96.75(9) . . ?
O1 Ti1 C12 92.43(8) . . ?
C44 Ti1 C12 77.52(9) . . ?
C15 Ti1 C12 57.05(9) . . ?
C14 Ti1 C12 56.42(9) . . ?
C11 Ti1 C12 33.80(8) . . ?
C3 Ti1 C12 137.81(9) . . ?
C2 Ti1 C12 159.45(9) . . ?
C1 Ti1 C12 164.84(9) . . ?
C13 Ti1 C12 34.04(8) . . ?
C4 Ti1 C12 130.78(8) . . ?
O1 Ti1 C5 117.81(8) . . ?
C44 Ti1 C5 76.54(9) . . ?
C15 Ti1 C5 136.67(9) . . ?
C14 Ti1 C5 112.25(8) . . ?
C11 Ti1 C5 169.97(8) . . ?
C3 Ti1 C5 56.55(8) . . ?
C2 Ti1 C5 56.13(8) . . ?
C1 Ti1 C5 33.89(8) . . ?
C13 Ti1 C5 115.00(8) . . ?
C4 Ti1 C5 33.97(8) . . ?
C12 Ti1 C5 142.53(8) . . ?
C26 O1 Ti1 134.43(14) . . ?
C30 N1 C37 108.83(19) . . ?
C30 N1 C28 111.44(19) . . ?
C37 N1 C28 109.85(19) . . ?
C2 C1 C5 108.1(2) . . ?
C2 C1 C6 126.4(2) . . ?
C5 C1 C6 125.5(2) . . ?
C2 C1 Ti1 72.96(14) . . ?
C5 C1 Ti1 74.12(14) . . ?
C6 C1 Ti1 121.23(17) . . ?
C1 C2 C3 108.5(2) . . ?
C1 C2 C7 125.8(2) . . ?
C3 C2 C7 125.7(2) . . ?
C1 C2 Ti1 73.17(14) . . ?
C3 C2 Ti1 72.45(14) . . ?
C7 C2 Ti1 121.70(16) . . ?
C2 C3 C4 107.8(2) . . ?
C2 C3 C8 125.0(2) . . ?
C4 C3 C8 126.5(2) . . ?
C2 C3 Ti1 73.42(14) . . ?
C4 C3 Ti1 73.75(15) . . ?
C8 C3 Ti1 126.08(17) . . ?
C3 C4 C5 107.7(2) . . ?
C3 C4 C9 126.9(2) . . ?
C5 C4 C9 124.9(2) . . ?
C3 C4 Ti1 72.01(14) . . ?
C5 C4 Ti1 73.79(14) . . ?
C9 C4 Ti1 125.85(17) . . ?
C1 C5 C4 107.9(2) . . ?
C1 C5 C10 126.0(2) . . ?
C4 C5 C10 125.3(2) . . ?
C1 C5 Ti1 71.99(13) . . ?
C4 C5 Ti1 72.24(14) . . ?
C10 C5 Ti1 129.79(17) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 106.7(2) . . ?
C12 C11 C16 126.7(2) . . ?
C15 C11 C16 126.3(2) . . ?
C12 C11 Ti1 74.45(14) . . ?
C15 C11 Ti1 69.57(13) . . ?
C16 C11 Ti1 115.52(15) . . ?
C11 C12 C13 109.1(2) . . ?
C11 C12 Ti1 71.75(14) . . ?
C13 C12 Ti1 72.81(14) . . ?
C11 C12 H12 125.4 . . ?
C13 C12 H12 125.4 . . ?
Ti1 C12 H12 121.7 . . ?
C14 C13 C12 107.7(2) . . ?
C14 C13 Ti1 71.27(14) . . ?
C12 C13 Ti1 73.16(14) . . ?
C14 C13 H13 126.2 . . ?
C12 C13 H13 126.2 . . ?
Ti1 C13 H13 121.2 . . ?
C13 C14 C15 108.3(2) . . ?
C13 C14 Ti1 75.00(14) . . ?
C15 C14 Ti1 70.28(14) . . ?
C13 C14 H14 125.9 . . ?
C15 C14 H14 125.9 . . ?
Ti1 C14 H14 120.6 . . ?
C14 C15 C11 108.2(2) . . ?
C14 C15 Ti1 74.66(14) . . ?
C11 C15 Ti1 75.24(14) . . ?
C14 C15 H15 125.9 . . ?
C11 C15 H15 125.9 . . ?
Ti1 C15 H15 116.3 . . ?
C11 C16 C21 110.17(19) . . ?
C11 C16 C17 107.9(2) . . ?
C21 C16 C17 104.83(19) . . ?
C11 C16 C26 104.13(18) . . ?
C21 C16 C26 113.81(19) . . ?
C17 C16 C26 115.85(19) . . ?
C18 C17 C22 104.90(19) . . ?
C18 C17 C16 114.6(2) . . ?
C22 C17 C16 109.21(19) . . ?
C18 C17 H17 109.3 . . ?
C22 C17 H17 109.3 . . ?
C16 C17 H17 109.3 . . ?
C19 C18 C17 110.6(2) . . ?
C19 C18 H18A 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
C18 C19 C20 108.7(2) . . ?
C18 C19 C23 109.2(2) . . ?
C20 C19 C23 109.7(2) . . ?
C18 C19 H19 109.7 . . ?
C20 C19 H19 109.7 . . ?
C23 C19 H19 109.7 . . ?
C19 C20 C21 110.8(2) . . ?
C19 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C24 C21 C20 107.47(19) . . ?
C24 C21 C16 110.7(2) . . ?
C20 C21 C16 111.68(19) . . ?
C24 C21 H21 109.0 . . ?
C20 C21 H21 109.0 . . ?
C16 C21 H21 109.0 . . ?
C25 C22 C17 110.9(2) . . ?
C25 C22 H22A 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C25 C22 H22B 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C25 C23 C19 109.0(2) . . ?
C25 C23 H23A 109.9 . . ?
C19 C23 H23A 109.9 . . ?
C25 C23 H23B 109.9 . . ?
C19 C23 H23B 109.9 . . ?
H23A C23 H23B 108.3 . . ?
C25 C24 C21 110.3(2) . . ?
C25 C24 H24A 109.6 . . ?
C21 C24 H24A 109.6 . . ?
C25 C24 H24B 109.6 . . ?
C21 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C22 C25 C24 109.6(2) . . ?
C22 C25 C23 109.7(2) . . ?
C24 C25 C23 108.4(2) . . ?
C22 C25 H25 109.7 . . ?
C24 C25 H25 109.7 . . ?
C23 C25 H25 109.7 . . ?
O1 C26 C29 104.29(19) . . ?
O1 C26 C27 106.09(18) . . ?
C29 C26 C27 110.3(2) . . ?
O1 C26 C16 108.72(18) . . ?
C29 C26 C16 115.52(19) . . ?
C27 C26 C16 111.26(19) . . ?
C28 C27 C26 114.4(2) . . ?
C28 C27 H27A 108.7 . . ?
C26 C27 H27A 108.7 . . ?
C28 C27 H27B 108.7 . . ?
C26 C27 H27B 108.7 . . ?
H27A C27 H27B 107.6 . . ?
N1 C28 C27 112.8(2) . . ?
N1 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
N1 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
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 . . ?
N1 C30 C31 113.7(2) . . ?
N1 C30 H30A 108.8 . . ?
C31 C30 H30A 108.8 . . ?
N1 C30 H30B 108.8 . . ?
C31 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C36 118.5(2) . . ?
C32 C31 C30 119.9(2) . . ?
C36 C31 C30 121.5(2) . . ?
C33 C32 C31 121.3(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 C34 119.8(2) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 H34 120.3 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C35 C36 C31 120.2(2) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
N1 C37 C38 114.7(2) . . ?
N1 C37 H37A 108.6 . . ?
C38 C37 H37A 108.6 . . ?
N1 C37 H37B 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C43 C38 C39 118.5(2) . . ?
C43 C38 C37 121.3(2) . . ?
C39 C38 C37 120.0(2) . . ?
C40 C39 C38 120.8(3) . . ?
C40 C39 H39 119.6 . . ?
C38 C39 H39 119.6 . . ?
C41 C40 C39 120.1(3) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C40 C41 C42 119.9(3) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C38 C43 C42 120.7(3) . . ?
C38 C43 H43 119.7 . . ?
C42 C43 H43 119.7 . . ?
Ti1 C44 H44A 109.5 . . ?
Ti1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
Ti1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O2 Ti2 C88 98.86(9) . . ?
O2 Ti2 C56 90.26(8) . . ?
C88 Ti2 C56 133.73(10) . . ?
O2 Ti2 C57 124.67(8) . . ?
C88 Ti2 C57 113.74(10) . . ?
C56 Ti2 C57 35.08(8) . . ?
O2 Ti2 C55 71.05(8) . . ?
C88 Ti2 C55 106.49(9) . . ?
C56 Ti2 C55 35.13(8) . . ?
C57 Ti2 C55 57.77(8) . . ?
O2 Ti2 C46 84.21(8) . . ?
C88 Ti2 C46 88.78(9) . . ?
C56 Ti2 C46 137.42(9) . . ?
C57 Ti2 C46 136.73(9) . . ?
C55 Ti2 C46 152.43(8) . . ?
O2 Ti2 C45 78.65(8) . . ?
C88 Ti2 C45 123.06(9) . . ?
C56 Ti2 C45 103.21(9) . . ?
C57 Ti2 C45 113.44(9) . . ?
C55 Ti2 C45 124.96(8) . . ?
C46 Ti2 C45 34.32(8) . . ?
O2 Ti2 C49 107.64(8) . . ?
C88 Ti2 C49 132.57(9) . . ?
C56 Ti2 C49 85.51(9) . . ?
C57 Ti2 C49 82.23(9) . . ?
C55 Ti2 C49 118.95(9) . . ?
C46 Ti2 C49 56.72(9) . . ?
C45 Ti2 C49 34.03(9) . . ?
O2 Ti2 C58 125.02(8) . . ?
C88 Ti2 C58 81.01(10) . . ?
C56 Ti2 C58 57.51(9) . . ?
C57 Ti2 C58 34.14(9) . . ?
C55 Ti2 C58 57.00(8) . . ?
C46 Ti2 C58 150.08(9) . . ?
C45 Ti2 C58 145.72(9) . . ?
C49 Ti2 C58 111.98(9) . . ?
O2 Ti2 C59 92.13(8) . . ?
C88 Ti2 C59 77.33(9) . . ?
C56 Ti2 C59 56.96(9) . . ?
C57 Ti2 C59 56.36(9) . . ?
C55 Ti2 C59 33.89(8) . . ?
C46 Ti2 C59 164.94(9) . . ?
C45 Ti2 C59 158.45(8) . . ?
C49 Ti2 C59 137.93(9) . . ?
C58 Ti2 C59 33.65(8) . . ?
O2 Ti2 C47 117.39(8) . . ?
C88 Ti2 C47 76.82(9) . . ?
C56 Ti2 C47 137.13(9) . . ?
C57 Ti2 C47 112.97(9) . . ?
C55 Ti2 C47 170.74(9) . . ?
C46 Ti2 C47 34.11(8) . . ?
C45 Ti2 C47 56.50(8) . . ?
C49 Ti2 C47 56.22(8) . . ?
C58 Ti2 C47 115.97(9) . . ?
C59 Ti2 C47 143.20(8) . . ?
O2 Ti2 C48 134.94(8) . . ?
C88 Ti2 C48 101.28(9) . . ?
C56 Ti2 C48 103.64(9) . . ?
C57 Ti2 C48 82.14(9) . . ?
C55 Ti2 C48 137.73(9) . . ?
C46 Ti2 C48 56.58(9) . . ?
C45 Ti2 C48 56.58(9) . . ?
C49 Ti2 C48 34.06(8) . . ?
C58 Ti2 C48 97.80(9) . . ?
C59 Ti2 C48 131.45(9) . . ?
C47 Ti2 C48 33.63(9) . . ?
C70 O2 Ti2 135.25(15) . . ?
C74 N2 C81 108.7(2) . . ?
C74 N2 C72 111.88(18) . . ?
C81 N2 C72 109.45(19) . . ?
C49 C45 C46 107.9(2) . . ?
C49 C45 C50 125.8(2) . . ?
C46 C45 C50 126.3(2) . . ?
C49 C45 Ti2 73.32(14) . . ?
C46 C45 Ti2 72.62(14) . . ?
C50 C45 Ti2 120.63(16) . . ?
C45 C46 C47 107.8(2) . . ?
C45 C46 C51 126.2(2) . . ?
C47 C46 C51 125.9(2) . . ?
C45 C46 Ti2 73.06(14) . . ?
C47 C46 Ti2 74.43(14) . . ?
C51 C46 Ti2 120.50(16) . . ?
C48 C47 C46 108.3(2) . . ?
C48 C47 C52 125.9(2) . . ?
C46 C47 C52 125.1(2) . . ?
C48 C47 Ti2 73.38(14) . . ?
C46 C47 Ti2 71.46(14) . . ?
C52 C47 Ti2 128.39(17) . . ?
C47 C48 C49 107.5(2) . . ?
C47 C48 C53 125.8(2) . . ?
C49 C48 C53 126.2(2) . . ?
C47 C48 Ti2 72.99(14) . . ?
C49 C48 Ti2 71.85(14) . . ?
C53 C48 Ti2 127.34(18) . . ?
C45 C49 C48 108.4(2) . . ?
C45 C49 C54 125.5(2) . . ?
C48 C49 C54 125.4(2) . . ?
C45 C49 Ti2 72.64(14) . . ?
C48 C49 Ti2 74.09(14) . . ?
C54 C49 Ti2 126.70(17) . . ?
C45 C50 H50A 109.5 . . ?
C45 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C45 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C49 C54 H54A 109.5 . . ?
C49 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C49 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C59 C55 C56 106.3(2) . . ?
C59 C55 C60 126.9(2) . . ?
C56 C55 C60 126.4(2) . . ?
C59 C55 Ti2 74.52(14) . . ?
C56 C55 Ti2 69.27(13) . . ?
C60 C55 Ti2 115.84(16) . . ?
C57 C56 C55 108.5(2) . . ?
C57 C56 Ti2 74.63(15) . . ?
C55 C56 Ti2 75.61(14) . . ?
C57 C56 H56 125.7 . . ?
C55 C56 H56 125.7 . . ?
Ti2 C56 H56 116.1 . . ?
C58 C57 C56 107.9(2) . . ?
C58 C57 Ti2 74.82(15) . . ?
C56 C57 Ti2 70.29(15) . . ?
C58 C57 H57 126.1 . . ?
C56 C57 H57 126.1 . . ?
Ti2 C57 H57 120.6 . . ?
C59 C58 C57 107.7(2) . . ?
C59 C58 Ti2 73.79(15) . . ?
C57 C58 Ti2 71.05(15) . . ?
C59 C58 H58 126.2 . . ?
C57 C58 H58 126.2 . . ?
Ti2 C58 H58 120.8 . . ?
C58 C59 C55 109.5(2) . . ?
C58 C59 Ti2 72.55(14) . . ?
C55 C59 Ti2 71.59(14) . . ?
C58 C59 H59 125.2 . . ?
C55 C59 H59 125.2 . . ?
Ti2 C59 H59 122.2 . . ?
C55 C60 C61 110.73(19) . . ?
C55 C60 C65 107.56(19) . . ?
C61 C60 C65 104.82(18) . . ?
C55 C60 C70 104.10(18) . . ?
C61 C60 C70 113.09(19) . . ?
C65 C60 C70 116.49(19) . . ?
C66 C61 C62 107.3(2) . . ?
C66 C61 C60 111.0(2) . . ?
C62 C61 C60 111.80(19) . . ?
C66 C61 H61 108.9 . . ?
C62 C61 H61 108.9 . . ?
C60 C61 H61 108.9 . . ?
C63 C62 C61 110.5(2) . . ?
C63 C62 H62A 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C63 C62 H62B 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 108.1 . . ?
C67 C63 C64 109.7(2) . . ?
C67 C63 C62 109.9(2) . . ?
C64 C63 C62 108.3(2) . . ?
C67 C63 H63 109.6 . . ?
C64 C63 H63 109.6 . . ?
C62 C63 H63 109.6 . . ?
C63 C64 C65 110.2(2) . . ?
C63 C64 H64A 109.6 . . ?
C65 C64 H64A 109.6 . . ?
C63 C64 H64B 109.6 . . ?
C65 C64 H64B 109.6 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C68 104.96(19) . . ?
C64 C65 C60 115.0(2) . . ?
C68 C65 C60 109.24(19) . . ?
C64 C65 H65 109.2 . . ?
C68 C65 H65 109.2 . . ?
C60 C65 H65 109.2 . . ?
C69 C66 C61 110.1(2) . . ?
C69 C66 H66A 109.6 . . ?
C61 C66 H66A 109.6 . . ?
C69 C66 H66B 109.6 . . ?
C61 C66 H66B 109.6 . . ?
H66A C66 H66B 108.2 . . ?
C63 C67 C69 109.0(2) . . ?
C63 C67 H67A 109.9 . . ?
C69 C67 H67A 109.9 . . ?
C63 C67 H67B 109.9 . . ?
C69 C67 H67B 109.9 . . ?
H67A C67 H67B 108.3 . . ?
C69 C68 C65 110.7(2) . . ?
C69 C68 H68A 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C69 C68 H68B 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 108.1 . . ?
C67 C69 C68 109.9(2) . . ?
C67 C69 C66 108.4(2) . . ?
C68 C69 C66 109.5(2) . . ?
C67 C69 H69 109.7 . . ?
C68 C69 H69 109.7 . . ?
C66 C69 H69 109.7 . . ?
O2 C70 C73 104.49(18) . . ?
O2 C70 C71 105.78(18) . . ?
C73 C70 C71 110.5(2) . . ?
O2 C70 C60 108.81(18) . . ?
C73 C70 C60 114.74(19) . . ?
C71 C70 C60 111.86(18) . . ?
C72 C71 C70 113.75(19) . . ?
C72 C71 H71A 108.8 . . ?
C70 C71 H71A 108.8 . . ?
C72 C71 H71B 108.8 . . ?
C70 C71 H71B 108.8 . . ?
H71A C71 H71B 107.7 . . ?
N2 C72 C71 112.94(19) . . ?
N2 C72 H72A 109.0 . . ?
C71 C72 H72A 109.0 . . ?
N2 C72 H72B 109.0 . . ?
C71 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N2 C74 C75 113.2(2) . . ?
N2 C74 H74A 108.9 . . ?
C75 C74 H74A 108.9 . . ?
N2 C74 H74B 108.9 . . ?
C75 C74 H74B 108.9 . . ?
H74A C74 H74B 107.8 . . ?
C80 C75 C76 118.5(2) . . ?
C80 C75 C74 119.7(2) . . ?
C76 C75 C74 121.7(2) . . ?
C77 C76 C75 120.5(2) . . ?
C77 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
C76 C77 C78 120.6(3) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 119.5(2) . . ?
C79 C78 H78 120.2 . . ?
C77 C78 H78 120.2 . . ?
C78 C79 C80 119.8(2) . . ?
C78 C79 H79 120.1 . . ?
C80 C79 H79 120.1 . . ?
C75 C80 C79 121.0(2) . . ?
C75 C80 H80 119.5 . . ?
C79 C80 H80 119.5 . . ?
N2 C81 C82 114.5(2) . . ?
N2 C81 H81A 108.6 . . ?
C82 C81 H81A 108.6 . . ?
N2 C81 H81B 108.6 . . ?
C82 C81 H81B 108.6 . . ?
H81A C81 H81B 107.6 . . ?
C87 C82 C83 119.0(2) . . ?
C87 C82 C81 121.0(2) . . ?
C83 C82 C81 119.8(2) . . ?
C82 C83 C84 120.7(3) . . ?
C82 C83 H83 119.7 . . ?
C84 C83 H83 119.7 . . ?
C85 C84 C83 119.6(3) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C86 C85 C84 120.0(3) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C85 C86 C87 120.3(3) . . ?
C85 C86 H86 119.9 . . ?
C87 C86 H86 119.9 . . ?
C82 C87 C86 120.4(3) . . ?
C82 C87 H87 119.8 . . ?
C86 C87 H87 119.8 . . ?
Ti2 C88 H88A 109.5 . . ?
Ti2 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
Ti2 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
O3 Ti3 C132 98.49(9) . . ?
O3 Ti3 C103 89.97(8) . . ?
C132 Ti3 C103 133.74(10) . . ?
O3 Ti3 C102 124.57(8) . . ?
C132 Ti3 C102 114.59(10) . . ?
C103 Ti3 C102 35.12(9) . . ?
O3 Ti3 C99 71.46(7) . . ?
C132 Ti3 C99 106.06(9) . . ?
C103 Ti3 C99 34.94(9) . . ?
C102 Ti3 C99 57.69(8) . . ?
O3 Ti3 C89 79.58(8) . . ?
C132 Ti3 C89 122.13(9) . . ?
C103 Ti3 C89 104.12(9) . . ?
C102 Ti3 C89 113.01(9) . . ?
C99 Ti3 C89 126.62(9) . . ?
O3 Ti3 C90 108.31(8) . . ?
C132 Ti3 C90 132.39(9) . . ?
C103 Ti3 C90 85.77(9) . . ?
C102 Ti3 C90 81.33(9) . . ?
C99 Ti3 C90 119.36(9) . . ?
C89 Ti3 C90 34.21(8) . . ?
O3 Ti3 C93 85.30(8) . . ?
C132 Ti3 C93 88.17(9) . . ?
C103 Ti3 C93 138.00(9) . . ?
C102 Ti3 C93 135.75(9) . . ?
C99 Ti3 C93 154.09(8) . . ?
C89 Ti3 C93 34.01(8) . . ?
C90 Ti3 C93 56.78(8) . . ?
O3 Ti3 C101 125.75(8) . . ?
C132 Ti3 C101 81.77(9) . . ?
C103 Ti3 C101 57.42(9) . . ?
C102 Ti3 C101 34.03(9) . . ?
C99 Ti3 C101 56.98(8) . . ?
C89 Ti3 C101 144.63(9) . . ?
C90 Ti3 C101 110.56(9) . . ?
C93 Ti3 C101 148.36(8) . . ?
O3 Ti3 C100 92.71(8) . . ?
C132 Ti3 C100 77.12(9) . . ?
C103 Ti3 C100 57.01(9) . . ?
C102 Ti3 C100 56.62(9) . . ?
C99 Ti3 C100 33.87(8) . . ?
C89 Ti3 C100 159.94(9) . . ?
C90 Ti3 C100 137.52(9) . . ?
C93 Ti3 C100 164.71(9) . . ?
C101 Ti3 C100 33.98(8) . . ?
O3 Ti3 C91 136.03(8) . . ?
C132 Ti3 C91 101.29(9) . . ?
C103 Ti3 C91 103.46(9) . . ?
C102 Ti3 C91 80.94(9) . . ?
C99 Ti3 C91 136.98(8) . . ?
C89 Ti3 C91 56.64(8) . . ?
C90 Ti3 C91 34.10(9) . . ?
C93 Ti3 C91 56.76(8) . . ?
C101 Ti3 C91 95.84(8) . . ?
C100 Ti3 C91 129.82(8) . . ?
O3 Ti3 C92 118.47(8) . . ?
C132 Ti3 C92 76.34(9) . . ?
C103 Ti3 C92 137.26(9) . . ?
C102 Ti3 C92 112.03(9) . . ?
C99 Ti3 C92 169.65(8) . . ?
C89 Ti3 C92 56.39(8) . . ?
C90 Ti3 C92 56.43(9) . . ?
C93 Ti3 C92 34.15(8) . . ?
C101 Ti3 C92 114.23(8) . . ?
C100 Ti3 C92 141.44(8) . . ?
C91 Ti3 C92 33.90(8) . . ?
C114 O3 Ti3 134.36(14) . . ?
C125 N3 C118 108.70(19) . . ?
C125 N3 C116 109.88(19) . . ?
C118 N3 C116 111.91(19) . . ?
C93 C89 C90 108.5(2) . . ?
C93 C89 C94 126.2(2) . . ?
C90 C89 C94 125.3(2) . . ?
C93 C89 Ti3 73.39(14) . . ?
C90 C89 Ti3 73.08(14) . . ?
C94 C89 Ti3 120.24(16) . . ?
C89 C90 C91 108.1(2) . . ?
C89 C90 C95 125.3(2) . . ?
C91 C90 C95 125.9(2) . . ?
C89 C90 Ti3 72.71(14) . . ?
C91 C90 Ti3 74.04(15) . . ?
C95 C90 Ti3 126.48(17) . . ?
C90 C91 C92 107.6(2) . . ?
C90 C91 C96 127.1(2) . . ?
C92 C91 C96 124.9(2) . . ?
C90 C91 Ti3 71.87(14) . . ?
C92 C91 Ti3 73.41(14) . . ?
C96 C91 Ti3 126.11(18) . . ?
C91 C92 C93 107.9(2) . . ?
C91 C92 C97 125.4(2) . . ?
C93 C92 C97 126.0(2) . . ?
C91 C92 Ti3 72.68(14) . . ?
C93 C92 Ti3 71.68(13) . . ?
C97 C92 Ti3 128.82(18) . . ?
C89 C93 C92 107.8(2) . . ?
C89 C93 C98 126.8(2) . . ?
C92 C93 C98 125.3(2) . . ?
C89 C93 Ti3 72.60(14) . . ?
C92 C93 Ti3 74.16(14) . . ?
C98 C93 Ti3 121.60(17) . . ?
C89 C94 H94A 109.5 . . ?
C89 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C89 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C91 C96 H96A 109.5 . . ?
C91 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C91 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C92 C97 H97A 109.5 . . ?
C92 C97 H97B 109.5 . . ?
H97A C97 H97B 109.5 . . ?
C92 C97 H97C 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C93 C98 H98A 109.5 . . ?
C93 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C93 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 C103 107.0(2) . . ?
C100 C99 C104 126.4(2) . . ?
C103 C99 C104 126.2(2) . . ?
C100 C99 Ti3 74.37(13) . . ?
C103 C99 Ti3 69.79(13) . . ?
C104 C99 Ti3 115.68(15) . . ?
C99 C100 C101 109.0(2) . . ?
C99 C100 Ti3 71.76(14) . . ?
C101 C100 Ti3 72.72(14) . . ?
C99 C100 H100 125.5 . . ?
C101 C100 H100 125.5 . . ?
Ti3 C100 H100 121.7 . . ?
C102 C101 C100 107.8(2) . . ?
C102 C101 Ti3 71.24(14) . . ?
C100 C101 Ti3 73.30(13) . . ?
C102 C101 H101 126.1 . . ?
C100 C101 H101 126.1 . . ?
Ti3 C101 H101 121.1 . . ?
C101 C102 C103 107.8(2) . . ?
C101 C102 Ti3 74.72(14) . . ?
C103 C102 Ti3 70.42(13) . . ?
C101 C102 H102 126.1 . . ?
C103 C102 H102 126.1 . . ?
Ti3 C102 H102 120.5 . . ?
C99 C103 C102 108.5(2) . . ?
C99 C103 Ti3 75.28(14) . . ?
C102 C103 Ti3 74.46(14) . . ?
C99 C103 H103 125.8 . . ?
C102 C103 H103 125.8 . . ?
Ti3 C103 H103 116.5 . . ?
C99 C104 C109 109.90(19) . . ?
C99 C104 C105 108.08(19) . . ?
C109 C104 C105 104.90(19) . . ?
C99 C104 C114 104.02(17) . . ?
C109 C104 C114 113.78(19) . . ?
C105 C104 C114 116.05(19) . . ?
C106 C105 C110 104.85(19) . . ?
C106 C105 C104 114.4(2) . . ?
C110 C105 C104 109.3(2) . . ?
C106 C105 H105 109.4 . . ?
C110 C105 H105 109.4 . . ?
C104 C105 H105 109.4 . . ?
C107 C106 C105 110.6(2) . . ?
C107 C106 H10D 109.5 . . ?
C105 C106 H10D 109.5 . . ?
C107 C106 H10E 109.5 . . ?
C105 C106 H10E 109.5 . . ?
H10D C106 H10E 108.1 . . ?
C108 C107 C106 108.4(2) . . ?
C108 C107 C111 109.7(2) . . ?
C106 C107 C111 109.8(2) . . ?
C108 C107 H107 109.7 . . ?
C106 C107 H107 109.7 . . ?
C111 C107 H107 109.7 . . ?
C107 C108 C109 110.8(2) . . ?
C107 C108 H10F 109.5 . . ?
C109 C108 H10F 109.5 . . ?
C107 C108 H10G 109.5 . . ?
C109 C108 H10G 109.5 . . ?
H10F C108 H10G 108.1 . . ?
C108 C109 C112 107.26(19) . . ?
C108 C109 C104 111.9(2) . . ?
C112 C109 C104 110.5(2) . . ?
C108 C109 H109 109.0 . . ?
C112 C109 H109 109.0 . . ?
C104 C109 H109 109.0 . . ?
C113 C110 C105 111.2(2) . . ?
C113 C110 H11A 109.4 . . ?
C105 C110 H11A 109.4 . . ?
C113 C110 H11B 109.4 . . ?
C105 C110 H11B 109.4 . . ?
H11A C110 H11B 108.0 . . ?
C113 C111 C107 109.1(2) . . ?
C113 C111 H11C 109.9 . . ?
C107 C111 H11C 109.9 . . ?
C113 C111 H11D 109.9 . . ?
C107 C111 H11D 109.9 . . ?
H11C C111 H11D 108.3 . . ?
C113 C112 C109 110.2(2) . . ?
C113 C112 H11E 109.6 . . ?
C109 C112 H11E 109.6 . . ?
C113 C112 H11F 109.6 . . ?
C109 C112 H11F 109.6 . . ?
H11E C112 H11F 108.1 . . ?
C110 C113 C111 109.7(2) . . ?
C110 C113 C112 109.5(2) . . ?
C111 C113 C112 108.4(2) . . ?
C110 C113 H113 109.7 . . ?
C111 C113 H113 109.7 . . ?
C112 C113 H113 109.7 . . ?
O3 C114 C117 104.28(18) . . ?
O3 C114 C115 106.40(18) . . ?
C117 C114 C115 110.05(19) . . ?
O3 C114 C104 108.91(17) . . ?
C117 C114 C104 115.10(19) . . ?
C115 C114 C104 111.49(18) . . ?
C116 C115 C114 114.44(19) . . ?
C116 C115 H11G 108.7 . . ?
C114 C115 H11G 108.7 . . ?
C116 C115 H11H 108.7 . . ?
C114 C115 H11H 108.7 . . ?
H11G C115 H11H 107.6 . . ?
N3 C116 C115 113.1(2) . . ?
N3 C116 H11I 109.0 . . ?
C115 C116 H11I 109.0 . . ?
N3 C116 H11J 109.0 . . ?
C115 C116 H11J 109.0 . . ?
H11I C116 H11J 107.8 . . ?
C114 C117 H11K 109.5 . . ?
C114 C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C114 C117 H11M 109.5 . . ?
H11K C117 H11M 109.5 . . ?
H11L C117 H11M 109.5 . . ?
N3 C118 C119 113.2(2) . . ?
N3 C118 H11N 108.9 . . ?
C119 C118 H11N 108.9 . . ?
N3 C118 H11O 108.9 . . ?
C119 C118 H11O 108.9 . . ?
H11N C118 H11O 107.7 . . ?
C120 C119 C124 118.4(2) . . ?
C120 C119 C118 119.8(2) . . ?
C124 C119 C118 121.7(2) . . ?
C121 C120 C119 121.0(3) . . ?
C121 C120 H120 119.5 . . ?
C119 C120 H120 119.5 . . ?
C122 C121 C120 120.1(3) . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C122 C123 119.6(3) . . ?
C121 C122 H122 120.2 . . ?
C123 C122 H122 120.2 . . ?
C124 C123 C122 120.5(3) . . ?
C124 C123 H123 119.8 . . ?
C122 C123 H123 119.8 . . ?
C123 C124 C119 120.5(2) . . ?
C123 C124 H124 119.8 . . ?
C119 C124 H124 119.8 . . ?
N3 C125 C126 115.1(2) . . ?
N3 C125 H12A 108.5 . . ?
C126 C125 H12A 108.5 . . ?
N3 C125 H12B 108.5 . . ?
C126 C125 H12B 108.5 . . ?
H12A C125 H12B 107.5 . . ?
C131 C126 C127 118.3(2) . . ?
C131 C126 C125 121.6(2) . . ?
C127 C126 C125 119.8(2) . . ?
C128 C127 C126 121.0(3) . . ?
C128 C127 H127 119.5 . . ?
C126 C127 H127 119.5 . . ?
C127 C128 C129 120.2(3) . . ?
C127 C128 H128 119.9 . . ?
C129 C128 H128 119.9 . . ?
C130 C129 C128 119.2(3) . . ?
C130 C129 H129 120.4 . . ?
C128 C129 H129 120.4 . . ?
C129 C130 C131 121.0(3) . . ?
C129 C130 H130 119.5 . . ?
C131 C130 H130 119.5 . . ?
C126 C131 C130 120.3(2) . . ?
C126 C131 H131 119.8 . . ?
C130 C131 H131 119.8 . . ?
Ti3 C132 H13A 109.5 . . ?
Ti3 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
Ti3 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O4 Ti4 C176 98.23(9) . . ?
O4 Ti4 C144 90.48(8) . . ?
C176 Ti4 C144 133.66(10) . . ?
O4 Ti4 C145 124.90(8) . . ?
C176 Ti4 C145 114.09(10) . . ?
C144 Ti4 C145 35.07(9) . . ?
O4 Ti4 C143 71.43(8) . . ?
C176 Ti4 C143 105.95(9) . . ?
C144 Ti4 C143 35.25(8) . . ?
C145 Ti4 C143 57.77(9) . . ?
O4 Ti4 C134 83.67(8) . . ?
C176 Ti4 C134 90.09(9) . . ?
C144 Ti4 C134 136.20(9) . . ?
C145 Ti4 C134 136.05(9) . . ?
C143 Ti4 C134 151.85(9) . . ?
O4 Ti4 C133 79.96(8) . . ?
C176 Ti4 C133 124.38(9) . . ?
C144 Ti4 C133 101.93(9) . . ?
C145 Ti4 C133 111.45(9) . . ?
C143 Ti4 C133 124.87(8) . . ?
C134 Ti4 C133 34.30(8) . . ?
O4 Ti4 C146 125.57(8) . . ?
C176 Ti4 C146 81.23(10) . . ?
C144 Ti4 C146 57.61(9) . . ?
C145 Ti4 C146 34.10(9) . . ?
C143 Ti4 C146 57.08(8) . . ?
C134 Ti4 C146 150.28(9) . . ?
C133 Ti4 C146 143.51(9) . . ?
O4 Ti4 C137 109.75(8) . . ?
C176 Ti4 C137 131.99(9) . . ?
C144 Ti4 C137 85.42(9) . . ?
C145 Ti4 C137 80.82(9) . . ?
C143 Ti4 C137 119.45(9) . . ?
C134 Ti4 C137 56.70(9) . . ?
C133 Ti4 C137 34.04(9) . . ?
C146 Ti4 C137 109.92(9) . . ?
O4 Ti4 C147 92.50(8) . . ?
C176 Ti4 C147 76.97(9) . . ?
C144 Ti4 C147 57.16(9) . . ?
C145 Ti4 C147 56.48(9) . . ?
C143 Ti4 C147 33.87(8) . . ?
C134 Ti4 C147 165.87(9) . . ?
C133 Ti4 C147 157.99(9) . . ?
C146 Ti4 C147 33.87(8) . . ?
C137 Ti4 C147 136.95(9) . . ?
O4 Ti4 C135 116.35(8) . . ?
C176 Ti4 C135 76.37(9) . . ?
C144 Ti4 C135 138.29(9) . . ?
C145 Ti4 C135 114.01(9) . . ?
C143 Ti4 C135 171.76(9) . . ?
C134 Ti4 C135 34.19(8) . . ?
C133 Ti4 C135 56.74(8) . . ?
C146 Ti4 C135 116.23(9) . . ?
C137 Ti4 C135 56.51(8) . . ?
C147 Ti4 C135 142.98(8) . . ?
O4 Ti4 C136 135.97(8) . . ?
C176 Ti4 C136 100.04(9) . . ?
C144 Ti4 C136 104.66(9) . . ?
C145 Ti4 C136 82.28(9) . . ?
C143 Ti4 C136 138.49(9) . . ?
C134 Ti4 C136 56.71(9) . . ?
C133 Ti4 C136 56.71(9) . . ?
C146 Ti4 C136 96.71(9) . . ?
C137 Ti4 C136 34.12(8) . . ?
C147 Ti4 C136 130.56(9) . . ?
C135 Ti4 C136 33.95(9) . . ?
C158 O4 Ti4 135.01(15) . . ?
C162 N4 C169 108.73(19) . . ?
C162 N4 C160 111.85(18) . . ?
C169 N4 C160 109.76(19) . . ?
C137 C133 C134 108.0(2) . . ?
C137 C133 C138 126.0(2) . . ?
C134 C133 C138 126.0(2) . . ?
C137 C133 Ti4 73.79(14) . . ?
C134 C133 Ti4 72.38(14) . . ?
C138 C133 Ti4 120.96(16) . . ?
C133 C134 C135 108.4(2) . . ?
C133 C134 C139 125.1(2) . . ?
C135 C134 C139 126.5(2) . . ?
C133 C134 Ti4 73.33(14) . . ?
C135 C134 Ti4 74.39(15) . . ?
C139 C134 Ti4 118.98(16) . . ?
C134 C135 C136 107.8(2) . . ?
C134 C135 C140 126.4(2) . . ?
C136 C135 C140 124.9(2) . . ?
C134 C135 Ti4 71.42(14) . . ?
C136 C135 Ti4 73.38(14) . . ?
C140 C135 Ti4 128.97(18) . . ?
C135 C136 C137 107.6(2) . . ?
C135 C136 C141 125.0(2) . . ?
C137 C136 C141 127.1(2) . . ?
C135 C136 Ti4 72.68(14) . . ?
C137 C136 Ti4 72.39(14) . . ?
C141 C136 Ti4 125.59(18) . . ?
C133 C137 C136 108.2(2) . . ?
C133 C137 C142 124.7(2) . . ?
C136 C137 C142 126.5(2) . . ?
C133 C137 Ti4 72.17(14) . . ?
C136 C137 Ti4 73.49(14) . . ?
C142 C137 Ti4 127.49(18) . . ?
C133 C138 H13D 109.5 . . ?
C133 C138 H13E 109.5 . . ?
H13D C138 H13E 109.5 . . ?
C133 C138 H13F 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C134 C139 H13G 109.5 . . ?
C134 C139 H13H 109.5 . . ?
H13G C139 H13H 109.5 . . ?
C134 C139 H13I 109.5 . . ?
H13G C139 H13I 109.5 . . ?
H13H C139 H13I 109.5 . . ?
C135 C140 H14A 109.5 . . ?
C135 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C135 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C136 C141 H14D 109.5 . . ?
C136 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C136 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C137 C142 H14G 109.5 . . ?
C137 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C137 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C147 C143 C144 106.7(2) . . ?
C147 C143 C148 126.4(2) . . ?
C144 C143 C148 126.5(2) . . ?
C147 C143 Ti4 74.54(14) . . ?
C144 C143 Ti4 69.52(13) . . ?
C148 C143 Ti4 115.62(16) . . ?
C145 C144 C143 108.2(2) . . ?
C145 C144 Ti4 74.70(15) . . ?
C143 C144 Ti4 75.22(14) . . ?
C145 C144 H144 125.9 . . ?
C143 C144 H144 125.9 . . ?
Ti4 C144 H144 116.3 . . ?
C146 C145 C144 108.1(2) . . ?
C146 C145 Ti4 74.71(15) . . ?
C144 C145 Ti4 70.23(15) . . ?
C146 C145 H145 125.9 . . ?
C144 C145 H145 125.9 . . ?
Ti4 C145 H145 120.9 . . ?
C145 C146 C147 107.5(2) . . ?
C145 C146 Ti4 71.19(15) . . ?
C147 C146 Ti4 73.43(15) . . ?
C145 C146 H146 126.2 . . ?
C147 C146 H146 126.2 . . ?
Ti4 C146 H146 120.9 . . ?
C143 C147 C146 109.4(2) . . ?
C143 C147 Ti4 71.59(14) . . ?
C146 C147 Ti4 72.71(14) . . ?
C143 C147 H147 125.3 . . ?
C146 C147 H147 125.3 . . ?
Ti4 C147 H147 122.0 . . ?
C143 C148 C149 110.22(19) . . ?
C143 C148 C153 107.54(19) . . ?
C149 C148 C153 104.97(18) . . ?
C143 C148 C158 104.24(18) . . ?
C149 C148 C158 113.58(19) . . ?
C153 C148 C158 116.16(19) . . ?
C154 C149 C150 107.5(2) . . ?
C154 C149 C148 110.7(2) . . ?
C150 C149 C148 111.88(19) . . ?
C154 C149 H149 108.9 . . ?
C150 C149 H149 108.9 . . ?
C148 C149 H149 108.9 . . ?
C151 C150 C149 110.5(2) . . ?
C151 C150 H15A 109.6 . . ?
C149 C150 H15A 109.6 . . ?
C151 C150 H15B 109.6 . . ?
C149 C150 H15B 109.6 . . ?
H15A C150 H15B 108.1 . . ?
C155 C151 C152 110.0(2) . . ?
C155 C151 C150 110.0(2) . . ?
C152 C151 C150 108.5(2) . . ?
C155 C151 H151 109.4 . . ?
C152 C151 H151 109.4 . . ?
C150 C151 H151 109.4 . . ?
C151 C152 C153 110.2(2) . . ?
C151 C152 H15C 109.6 . . ?
C153 C152 H15C 109.6 . . ?
C151 C152 H15D 109.6 . . ?
C153 C152 H15D 109.6 . . ?
H15C C152 H15D 108.1 . . ?
C156 C153 C152 105.0(2) . . ?
C156 C153 C148 109.32(19) . . ?
C152 C153 C148 114.2(2) . . ?
C156 C153 H153 109.4 . . ?
C152 C153 H153 109.4 . . ?
C148 C153 H153 109.4 . . ?
C149 C154 C157 110.4(2) . . ?
C149 C154 H15E 109.6 . . ?
C157 C154 H15E 109.6 . . ?
C149 C154 H15F 109.6 . . ?
C157 C154 H15F 109.6 . . ?
H15E C154 H15F 108.1 . . ?
C151 C155 C157 108.5(2) . . ?
C151 C155 H15G 110.0 . . ?
C157 C155 H15G 110.0 . . ?
C151 C155 H15H 110.0 . . ?
C157 C155 H15H 110.0 . . ?
H15G C155 H15H 108.4 . . ?
C157 C156 C153 111.2(2) . . ?
C157 C156 H15I 109.4 . . ?
C153 C156 H15I 109.4 . . ?
C157 C156 H15J 109.4 . . ?
C153 C156 H15J 109.4 . . ?
H15I C156 H15J 108.0 . . ?
C155 C157 C154 108.8(2) . . ?
C155 C157 C156 109.5(2) . . ?
C154 C157 C156 109.1(2) . . ?
C155 C157 H157 109.8 . . ?
C154 C157 H157 109.8 . . ?
C156 C157 H157 109.8 . . ?
O4 C158 C161 104.49(18) . . ?
O4 C158 C159 106.20(18) . . ?
C161 C158 C159 110.1(2) . . ?
O4 C158 C148 108.60(18) . . ?
C161 C158 C148 115.10(19) . . ?
C159 C158 C148 111.71(18) . . ?
C160 C159 C158 113.85(19) . . ?
C160 C159 H15K 108.8 . . ?
C158 C159 H15K 108.8 . . ?
C160 C159 H15L 108.8 . . ?
C158 C159 H15L 108.8 . . ?
H15K C159 H15L 107.7 . . ?
N4 C160 C159 113.4(2) . . ?
N4 C160 H16A 108.9 . . ?
C159 C160 H16A 108.9 . . ?
N4 C160 H16B 108.9 . . ?
C159 C160 H16B 108.9 . . ?
H16A C160 H16B 107.7 . . ?
C158 C161 H16C 109.5 . . ?
C158 C161 H16D 109.5 . . ?
H16C C161 H16D 109.5 . . ?
C158 C161 H16E 109.5 . . ?
H16C C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
N4 C162 C163 112.89(19) . . ?
N4 C162 H16F 109.0 . . ?
C163 C162 H16F 109.0 . . ?
N4 C162 H16G 109.0 . . ?
C163 C162 H16G 109.0 . . ?
H16F C162 H16G 107.8 . . ?
C168 C163 C164 118.4(2) . . ?
C168 C163 C162 121.5(2) . . ?
C164 C163 C162 120.0(2) . . ?
C165 C164 C163 121.0(2) . . ?
C165 C164 H164 119.5 . . ?
C163 C164 H164 119.5 . . ?
C166 C165 C164 120.0(2) . . ?
C166 C165 H165 120.0 . . ?
C164 C165 H165 120.0 . . ?
C165 C166 C167 119.8(2) . . ?
C165 C166 H166 120.1 . . ?
C167 C166 H166 120.1 . . ?
C166 C167 C168 120.0(3) . . ?
C166 C167 H167 120.0 . . ?
C168 C167 H167 120.0 . . ?
C163 C168 C167 120.7(2) . . ?
C163 C168 H168 119.6 . . ?
C167 C168 H168 119.6 . . ?
N4 C169 C170 114.0(2) . . ?
N4 C169 H16H 108.7 . . ?
C170 C169 H16H 108.7 . . ?
N4 C169 H16I 108.7 . . ?
C170 C169 H16I 108.7 . . ?
H16H C169 H16I 107.6 . . ?
C171 C170 C175 118.6(2) . . ?
C171 C170 C169 121.1(2) . . ?
C175 C170 C169 120.2(2) . . ?
C172 C171 C170 120.5(3) . . ?
C172 C171 H171 119.7 . . ?
C170 C171 H171 119.7 . . ?
C171 C172 C173 120.6(3) . . ?
C171 C172 H172 119.7 . . ?
C173 C172 H172 119.7 . . ?
C174 C173 C172 119.4(2) . . ?
C174 C173 H173 120.3 . . ?
C172 C173 H173 120.3 . . ?
C173 C174 C175 119.9(3) . . ?
C173 C174 H174 120.0 . . ?
C175 C174 H174 120.0 . . ?
C174 C175 C170 120.9(3) . . ?
C174 C175 H175 119.6 . . ?
C170 C175 H175 119.6 . . ?
Ti4 C176 H17A 109.5 . . ?
Ti4 C176 H17B 109.5 . . ?
H17A C176 H17B 109.5 . . ?
Ti4 C176 H17C 109.5 . . ?
H17A C176 H17C 109.5 . . ?
H17B C176 H17C 109.5 . . ?

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
C44 Ti1 O1 C26 -84.7(2) . . . . ?
C15 Ti1 O1 C26 50.1(2) . . . . ?
C14 Ti1 O1 C26 42.8(2) . . . . ?
C11 Ti1 O1 C26 20.0(2) . . . . ?
C3 Ti1 O1 C26 135.2(2) . . . . ?
C2 Ti1 O1 C26 154.3(2) . . . . ?
C1 Ti1 O1 C26 -172.0(2) . . . . ?
C13 Ti1 O1 C26 1.1(2) . . . . ?
C4 Ti1 O1 C26 159.10(19) . . . . ?
C12 Ti1 O1 C26 -7.0(2) . . . . ?
C5 Ti1 O1 C26 -164.0(2) . . . . ?
C5 C1 C2 C3 2.0(3) . . . . ?
C6 C1 C2 C3 179.1(2) . . . . ?
Ti1 C1 C2 C3 -64.32(17) . . . . ?
C5 C1 C2 C7 -176.3(2) . . . . ?
C6 C1 C2 C7 0.7(4) . . . . ?
Ti1 C1 C2 C7 117.3(2) . . . . ?
C5 C1 C2 Ti1 66.35(17) . . . . ?
C6 C1 C2 Ti1 -116.6(2) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C7 C2 C3 C4 176.9(2) . . . . ?
Ti1 C2 C3 C4 -66.27(18) . . . . ?
C1 C2 C3 C8 -172.4(2) . . . . ?
C7 C2 C3 C8 6.0(4) . . . . ?
Ti1 C2 C3 C8 122.8(2) . . . . ?
C1 C2 C3 Ti1 64.79(18) . . . . ?
C7 C2 C3 Ti1 -116.8(2) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C8 C3 C4 C5 171.1(2) . . . . ?
Ti1 C3 C4 C5 -65.68(18) . . . . ?
C2 C3 C4 C9 -172.2(2) . . . . ?
C8 C3 C4 C9 -1.4(4) . . . . ?
Ti1 C3 C4 C9 121.8(3) . . . . ?
C2 C3 C4 Ti1 66.05(17) . . . . ?
C8 C3 C4 Ti1 -123.2(3) . . . . ?
C2 C1 C5 C4 -1.8(3) . . . . ?
C6 C1 C5 C4 -178.9(2) . . . . ?
Ti1 C1 C5 C4 63.78(18) . . . . ?
C2 C1 C5 C10 167.9(2) . . . . ?
C6 C1 C5 C10 -9.2(4) . . . . ?
Ti1 C1 C5 C10 -126.6(3) . . . . ?
C2 C1 C5 Ti1 -65.58(17) . . . . ?
C6 C1 C5 Ti1 117.3(2) . . . . ?
C3 C4 C5 C1 0.9(3) . . . . ?
C9 C4 C5 C1 173.6(2) . . . . ?
Ti1 C4 C5 C1 -63.62(17) . . . . ?
C3 C4 C5 C10 -168.9(2) . . . . ?
C9 C4 C5 C10 3.9(4) . . . . ?
Ti1 C4 C5 C10 126.6(2) . . . . ?
C3 C4 C5 Ti1 64.50(17) . . . . ?
C9 C4 C5 Ti1 -122.7(3) . . . . ?
C15 C11 C12 C13 -1.2(3) . . . . ?
C16 C11 C12 C13 -174.2(2) . . . . ?
Ti1 C11 C12 C13 -63.67(17) . . . . ?
C15 C11 C12 Ti1 62.51(16) . . . . ?
C16 C11 C12 Ti1 -110.5(2) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
Ti1 C12 C13 C14 -63.34(17) . . . . ?
C11 C12 C13 Ti1 62.99(17) . . . . ?
C12 C13 C14 C15 1.7(3) . . . . ?
Ti1 C13 C14 C15 -62.85(16) . . . . ?
C12 C13 C14 Ti1 64.58(17) . . . . ?
C13 C14 C15 C11 -2.5(3) . . . . ?
Ti1 C14 C15 C11 -68.39(16) . . . . ?
C13 C14 C15 Ti1 65.93(17) . . . . ?
C12 C11 C15 C14 2.2(3) . . . . ?
C16 C11 C15 C14 175.3(2) . . . . ?
Ti1 C11 C15 C14 68.00(17) . . . . ?
C12 C11 C15 Ti1 -65.78(16) . . . . ?
C16 C11 C15 Ti1 107.3(2) . . . . ?
C12 C11 C16 C21 -43.3(3) . . . . ?
C15 C11 C16 C21 145.0(2) . . . . ?
Ti1 C11 C16 C21 -132.39(17) . . . . ?
C12 C11 C16 C17 -157.2(2) . . . . ?
C15 C11 C16 C17 31.1(3) . . . . ?
Ti1 C11 C16 C17 113.68(18) . . . . ?
C12 C11 C16 C26 79.2(3) . . . . ?
C15 C11 C16 C26 -92.5(3) . . . . ?
Ti1 C11 C16 C26 -10.0(2) . . . . ?
C11 C16 C17 C18 172.75(19) . . . . ?
C21 C16 C17 C18 55.3(2) . . . . ?
C26 C16 C17 C18 -71.0(3) . . . . ?
C11 C16 C17 C22 55.5(2) . . . . ?
C21 C16 C17 C22 -62.0(2) . . . . ?
C26 C16 C17 C22 171.70(19) . . . . ?
C22 C17 C18 C19 62.4(3) . . . . ?
C16 C17 C18 C19 -57.3(3) . . . . ?
C17 C18 C19 C20 56.5(3) . . . . ?
C17 C18 C19 C23 -63.2(3) . . . . ?
C18 C19 C20 C21 -60.0(3) . . . . ?
C23 C19 C20 C21 59.4(3) . . . . ?
C19 C20 C21 C24 -58.6(3) . . . . ?
C19 C20 C21 C16 63.0(3) . . . . ?
C11 C16 C21 C24 -53.2(3) . . . . ?
C17 C16 C21 C24 62.7(2) . . . . ?
C26 C16 C21 C24 -169.75(19) . . . . ?
C11 C16 C21 C20 -172.92(19) . . . . ?
C17 C16 C21 C20 -57.0(2) . . . . ?
C26 C16 C21 C20 70.6(3) . . . . ?
C18 C17 C22 C25 -61.5(3) . . . . ?
C16 C17 C22 C25 61.7(3) . . . . ?
C18 C19 C23 C25 58.9(3) . . . . ?
C20 C19 C23 C25 -60.1(3) . . . . ?
C20 C21 C24 C25 60.5(3) . . . . ?
C16 C21 C24 C25 -61.7(3) . . . . ?
C17 C22 C25 C24 -57.6(3) . . . . ?
C17 C22 C25 C23 61.4(3) . . . . ?
C21 C24 C25 C22 56.9(3) . . . . ?
C21 C24 C25 C23 -62.9(3) . . . . ?
C19 C23 C25 C22 -58.2(3) . . . . ?
C19 C23 C25 C24 61.5(3) . . . . ?
Ti1 O1 C26 C29 -154.91(16) . . . . ?
Ti1 O1 C26 C27 88.6(2) . . . . ?
Ti1 O1 C26 C16 -31.2(3) . . . . ?
C11 C16 C26 O1 20.2(3) . . . . ?
C21 C16 C26 O1 140.2(2) . . . . ?
C17 C16 C26 O1 -98.2(2) . . . . ?
C11 C16 C26 C29 137.0(2) . . . . ?
C21 C16 C26 C29 -103.1(2) . . . . ?
C17 C16 C26 C29 18.6(3) . . . . ?
C11 C16 C26 C27 -96.3(2) . . . . ?
C21 C16 C26 C27 23.7(3) . . . . ?
C17 C16 C26 C27 145.3(2) . . . . ?
O1 C26 C27 C28 57.5(2) . . . . ?
C29 C26 C27 C28 -54.9(3) . . . . ?
C16 C26 C27 C28 175.56(19) . . . . ?
C30 N1 C28 C27 -68.1(3) . . . . ?
C37 N1 C28 C27 171.19(19) . . . . ?
C26 C27 C28 N1 -175.40(19) . . . . ?
C37 N1 C30 C31 -72.5(3) . . . . ?
C28 N1 C30 C31 166.17(19) . . . . ?
N1 C30 C31 C32 156.0(2) . . . . ?
N1 C30 C31 C36 -27.3(3) . . . . ?
C36 C31 C32 C33 -0.5(4) . . . . ?
C30 C31 C32 C33 176.2(2) . . . . ?
C31 C32 C33 C34 1.0(4) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C33 C34 C35 C36 -0.2(4) . . . . ?
C34 C35 C36 C31 0.6(4) . . . . ?
C32 C31 C36 C35 -0.3(4) . . . . ?
C30 C31 C36 C35 -176.9(2) . . . . ?
C30 N1 C37 C38 161.0(2) . . . . ?
C28 N1 C37 C38 -76.7(3) . . . . ?
N1 C37 C38 C43 -36.4(3) . . . . ?
N1 C37 C38 C39 148.2(2) . . . . ?
C43 C38 C39 C40 0.2(4) . . . . ?
C37 C38 C39 C40 175.7(3) . . . . ?
C38 C39 C40 C41 -0.4(4) . . . . ?
C39 C40 C41 C42 0.4(5) . . . . ?
C40 C41 C42 C43 -0.2(4) . . . . ?
C39 C38 C43 C42 0.0(4) . . . . ?
C37 C38 C43 C42 -175.5(2) . . . . ?
C41 C42 C43 C38 0.0(4) . . . . ?
C88 Ti2 O2 C70 85.5(2) . . . . ?
C56 Ti2 O2 C70 -48.9(2) . . . . ?
C57 Ti2 O2 C70 -41.6(2) . . . . ?
C55 Ti2 O2 C70 -19.0(2) . . . . ?
C46 Ti2 O2 C70 173.4(2) . . . . ?
C45 Ti2 O2 C70 -152.4(2) . . . . ?
C49 Ti2 O2 C70 -134.3(2) . . . . ?
C58 Ti2 O2 C70 0.3(2) . . . . ?
C59 Ti2 O2 C70 8.0(2) . . . . ?
C47 Ti2 O2 C70 165.20(19) . . . . ?
C48 Ti2 O2 C70 -158.68(19) . . . . ?
C49 C45 C46 C47 -1.5(3) . . . . ?
C50 C45 C46 C47 177.5(2) . . . . ?
Ti2 C45 C46 C47 -66.88(17) . . . . ?
C49 C45 C46 C51 -178.9(2) . . . . ?
C50 C45 C46 C51 0.1(4) . . . . ?
Ti2 C45 C46 C51 115.8(2) . . . . ?
C49 C45 C46 Ti2 65.35(17) . . . . ?
C50 C45 C46 Ti2 -115.6(2) . . . . ?
C45 C46 C47 C48 1.4(3) . . . . ?
C51 C46 C47 C48 178.7(2) . . . . ?
Ti2 C46 C47 C48 -64.59(18) . . . . ?
C45 C46 C47 C52 -169.6(2) . . . . ?
C51 C46 C47 C52 7.7(4) . . . . ?
Ti2 C46 C47 C52 124.4(2) . . . . ?
C45 C46 C47 Ti2 65.96(16) . . . . ?
C51 C46 C47 Ti2 -116.7(2) . . . . ?
C46 C47 C48 C49 -0.7(3) . . . . ?
C52 C47 C48 C49 170.2(2) . . . . ?
Ti2 C47 C48 C49 -64.03(17) . . . . ?
C46 C47 C48 C53 -172.5(2) . . . . ?
C52 C47 C48 C53 -1.6(4) . . . . ?
Ti2 C47 C48 C53 124.1(3) . . . . ?
C46 C47 C48 Ti2 63.35(17) . . . . ?
C52 C47 C48 Ti2 -125.7(3) . . . . ?
C46 C45 C49 C48 1.1(3) . . . . ?
C50 C45 C49 C48 -177.9(2) . . . . ?
Ti2 C45 C49 C48 65.99(17) . . . . ?
C46 C45 C49 C54 172.0(2) . . . . ?
C50 C45 C49 C54 -7.0(4) . . . . ?
Ti2 C45 C49 C54 -123.1(2) . . . . ?
C46 C45 C49 Ti2 -64.89(16) . . . . ?
C50 C45 C49 Ti2 116.1(2) . . . . ?
C47 C48 C49 C45 -0.3(3) . . . . ?
C53 C48 C49 C45 171.5(2) . . . . ?
Ti2 C48 C49 C45 -65.05(17) . . . . ?
C47 C48 C49 C54 -171.2(2) . . . . ?
C53 C48 C49 C54 0.6(4) . . . . ?
Ti2 C48 C49 C54 124.0(3) . . . . ?
C47 C48 C49 Ti2 64.78(17) . . . . ?
C53 C48 C49 Ti2 -123.4(3) . . . . ?
C59 C55 C56 C57 -2.1(3) . . . . ?
C60 C55 C56 C57 -175.4(2) . . . . ?
Ti2 C55 C56 C57 -67.99(18) . . . . ?
C59 C55 C56 Ti2 65.90(17) . . . . ?
C60 C55 C56 Ti2 -107.4(2) . . . . ?
C55 C56 C57 C58 2.7(3) . . . . ?
Ti2 C56 C57 C58 -65.94(18) . . . . ?
C55 C56 C57 Ti2 68.65(18) . . . . ?
C56 C57 C58 C59 -2.3(3) . . . . ?
Ti2 C57 C58 C59 -65.22(18) . . . . ?
C56 C57 C58 Ti2 62.96(18) . . . . ?
C57 C58 C59 C55 1.0(3) . . . . ?
Ti2 C58 C59 C55 -62.44(18) . . . . ?
C57 C58 C59 Ti2 63.41(18) . . . . ?
C56 C55 C59 C58 0.7(3) . . . . ?
C60 C55 C59 C58 174.0(2) . . . . ?
Ti2 C55 C59 C58 63.05(18) . . . . ?
C56 C55 C59 Ti2 -62.36(17) . . . . ?
C60 C55 C59 Ti2 111.0(2) . . . . ?
C59 C55 C60 C61 41.5(3) . . . . ?
C56 C55 C60 C61 -146.5(2) . . . . ?
Ti2 C55 C60 C61 131.06(17) . . . . ?
C59 C55 C60 C65 155.5(2) . . . . ?
C56 C55 C60 C65 -32.5(3) . . . . ?
Ti2 C55 C60 C65 -114.95(18) . . . . ?
C59 C55 C60 C70 -80.3(3) . . . . ?
C56 C55 C60 C70 91.7(3) . . . . ?
Ti2 C55 C60 C70 9.2(2) . . . . ?
C55 C60 C61 C66 52.9(3) . . . . ?
C65 C60 C61 C66 -62.8(2) . . . . ?
C70 C60 C61 C66 169.28(18) . . . . ?
C55 C60 C61 C62 172.7(2) . . . . ?
C65 C60 C61 C62 57.0(2) . . . . ?
C70 C60 C61 C62 -70.9(2) . . . . ?
C66 C61 C62 C63 58.6(2) . . . . ?
C60 C61 C62 C63 -63.3(3) . . . . ?
C61 C62 C63 C67 -59.3(3) . . . . ?
C61 C62 C63 C64 60.5(3) . . . . ?
C67 C63 C64 C65 63.3(3) . . . . ?
C62 C63 C64 C65 -56.7(3) . . . . ?
C63 C64 C65 C68 -62.5(2) . . . . ?
C63 C64 C65 C60 57.6(3) . . . . ?
C55 C60 C65 C64 -173.2(2) . . . . ?
C61 C60 C65 C64 -55.4(3) . . . . ?
C70 C60 C65 C64 70.5(3) . . . . ?
C55 C60 C65 C68 -55.6(2) . . . . ?
C61 C60 C65 C68 62.3(2) . . . . ?
C70 C60 C65 C68 -171.90(19) . . . . ?
C62 C61 C66 C69 -60.9(2) . . . . ?
C60 C61 C66 C69 61.5(3) . . . . ?
C64 C63 C67 C69 -59.0(3) . . . . ?
C62 C63 C67 C69 60.1(3) . . . . ?
C64 C65 C68 C69 61.7(2) . . . . ?
C60 C65 C68 C69 -62.1(2) . . . . ?
C63 C67 C69 C68 58.0(3) . . . . ?
C63 C67 C69 C66 -61.6(3) . . . . ?
C65 C68 C69 C67 -61.2(3) . . . . ?
C65 C68 C69 C66 57.7(3) . . . . ?
C61 C66 C69 C67 63.2(3) . . . . ?
C61 C66 C69 C68 -56.7(3) . . . . ?
Ti2 O2 C70 C73 152.35(17) . . . . ?
Ti2 O2 C70 C71 -91.0(2) . . . . ?
Ti2 O2 C70 C60 29.3(3) . . . . ?
C55 C60 C70 O2 -18.8(2) . . . . ?
C61 C60 C70 O2 -139.01(19) . . . . ?
C65 C60 C70 O2 99.4(2) . . . . ?
C55 C60 C70 C73 -135.4(2) . . . . ?
C61 C60 C70 C73 104.4(2) . . . . ?
C65 C60 C70 C73 -17.2(3) . . . . ?
C55 C60 C70 C71 97.7(2) . . . . ?
C61 C60 C70 C71 -22.5(3) . . . . ?
C65 C60 C70 C71 -144.0(2) . . . . ?
O2 C70 C71 C72 -58.6(2) . . . . ?
C73 C70 C71 C72 53.9(3) . . . . ?
C60 C70 C71 C72 -176.93(19) . . . . ?
C74 N2 C72 C71 68.2(3) . . . . ?
C81 N2 C72 C71 -171.3(2) . . . . ?
C70 C71 C72 N2 174.81(19) . . . . ?
C81 N2 C74 C75 72.3(3) . . . . ?
C72 N2 C74 C75 -166.8(2) . . . . ?
N2 C74 C75 C80 -153.1(2) . . . . ?
N2 C74 C75 C76 30.1(3) . . . . ?
C80 C75 C76 C77 0.4(4) . . . . ?
C74 C75 C76 C77 177.2(2) . . . . ?
C75 C76 C77 C78 -0.9(4) . . . . ?
C76 C77 C78 C79 0.3(4) . . . . ?
C77 C78 C79 C80 0.9(4) . . . . ?
C76 C75 C80 C79 0.7(4) . . . . ?
C74 C75 C80 C79 -176.1(2) . . . . ?
C78 C79 C80 C75 -1.4(4) . . . . ?
C74 N2 C81 C82 -159.9(2) . . . . ?
C72 N2 C81 C82 77.7(2) . . . . ?
N2 C81 C82 C87 37.0(3) . . . . ?
N2 C81 C82 C83 -148.5(2) . . . . ?
C87 C82 C83 C84 0.6(4) . . . . ?
C81 C82 C83 C84 -174.0(2) . . . . ?
C82 C83 C84 C85 0.5(4) . . . . ?
C83 C84 C85 C86 -1.0(4) . . . . ?
C84 C85 C86 C87 0.5(4) . . . . ?
C83 C82 C87 C86 -1.2(4) . . . . ?
C81 C82 C87 C86 173.4(2) . . . . ?
C85 C86 C87 C82 0.6(4) . . . . ?
C132 Ti3 O3 C114 -83.5(2) . . . . ?
C103 Ti3 O3 C114 50.8(2) . . . . ?
C102 Ti3 O3 C114 44.4(2) . . . . ?
C99 Ti3 O3 C114 20.7(2) . . . . ?
C89 Ti3 O3 C114 155.2(2) . . . . ?
C90 Ti3 O3 C114 136.4(2) . . . . ?
C93 Ti3 O3 C114 -171.0(2) . . . . ?
C101 Ti3 O3 C114 2.4(2) . . . . ?
C100 Ti3 O3 C114 -6.1(2) . . . . ?
C91 Ti3 O3 C114 160.39(19) . . . . ?
C92 Ti3 O3 C114 -162.5(2) . . . . ?
C93 C89 C90 C91 -0.8(3) . . . . ?
C94 C89 C90 C91 178.4(2) . . . . ?
Ti3 C89 C90 C91 -66.11(18) . . . . ?
C93 C89 C90 C95 -171.8(2) . . . . ?
C94 C89 C90 C95 7.4(4) . . . . ?
Ti3 C89 C90 C95 122.9(2) . . . . ?
C93 C89 C90 Ti3 65.35(17) . . . . ?
C94 C89 C90 Ti3 -115.4(2) . . . . ?
C89 C90 C91 C92 0.0(3) . . . . ?
C95 C90 C91 C92 171.0(2) . . . . ?
Ti3 C90 C91 C92 -65.23(17) . . . . ?
C89 C90 C91 C96 -172.8(2) . . . . ?
C95 C90 C91 C96 -1.8(4) . . . . ?
Ti3 C90 C91 C96 122.0(3) . . . . ?
C89 C90 C91 Ti3 65.23(17) . . . . ?
C95 C90 C91 Ti3 -123.8(3) . . . . ?
C90 C91 C92 C93 0.7(3) . . . . ?
C96 C91 C92 C93 173.7(2) . . . . ?
Ti3 C91 C92 C93 -63.46(17) . . . . ?
C90 C91 C92 C97 -170.1(2) . . . . ?
C96 C91 C92 C97 2.9(4) . . . . ?
Ti3 C91 C92 C97 125.7(3) . . . . ?
C90 C91 C92 Ti3 64.20(17) . . . . ?
C96 C91 C92 Ti3 -122.8(3) . . . . ?
C90 C89 C93 C92 1.2(3) . . . . ?
C94 C89 C93 C92 -178.0(2) . . . . ?
Ti3 C89 C93 C92 66.37(17) . . . . ?
C90 C89 C93 C98 178.0(2) . . . . ?
C94 C89 C93 C98 -1.2(4) . . . . ?
Ti3 C89 C93 C98 -116.8(2) . . . . ?
C90 C89 C93 Ti3 -65.15(17) . . . . ?
C94 C89 C93 Ti3 115.7(2) . . . . ?
C91 C92 C93 C89 -1.2(3) . . . . ?
C97 C92 C93 C89 169.5(2) . . . . ?
Ti3 C92 C93 C89 -65.33(17) . . . . ?
C91 C92 C93 C98 -178.1(2) . . . . ?
C97 C92 C93 C98 -7.3(4) . . . . ?
Ti3 C92 C93 C98 117.8(2) . . . . ?
C91 C92 C93 Ti3 64.11(17) . . . . ?
C97 C92 C93 Ti3 -125.1(3) . . . . ?
C103 C99 C100 C101 -1.1(3) . . . . ?
C104 C99 C100 C101 -174.3(2) . . . . ?
Ti3 C99 C100 C101 -63.64(17) . . . . ?
C103 C99 C100 Ti3 62.56(16) . . . . ?
C104 C99 C100 Ti3 -110.7(2) . . . . ?
C99 C100 C101 C102 -0.3(3) . . . . ?
Ti3 C100 C101 C102 -63.35(16) . . . . ?
C99 C100 C101 Ti3 63.03(16) . . . . ?
C100 C101 C102 C103 1.6(3) . . . . ?
Ti3 C101 C102 C103 -63.11(16) . . . . ?
C100 C101 C102 Ti3 64.70(16) . . . . ?
C100 C99 C103 C102 2.1(3) . . . . ?
C104 C99 C103 C102 175.3(2) . . . . ?
Ti3 C99 C103 C102 67.68(17) . . . . ?
C100 C99 C103 Ti3 -65.61(16) . . . . ?
C104 C99 C103 Ti3 107.6(2) . . . . ?
C101 C102 C103 C99 -2.3(3) . . . . ?
Ti3 C102 C103 C99 -68.22(17) . . . . ?
C101 C102 C103 Ti3 65.95(17) . . . . ?
C100 C99 C104 C109 -41.8(3) . . . . ?
C103 C99 C104 C109 146.2(2) . . . . ?
Ti3 C99 C104 C109 -130.85(17) . . . . ?
C100 C99 C104 C105 -155.8(2) . . . . ?
C103 C99 C104 C105 32.3(3) . . . . ?
Ti3 C99 C104 C105 115.21(18) . . . . ?
C100 C99 C104 C114 80.3(3) . . . . ?
C103 C99 C104 C114 -91.6(3) . . . . ?
Ti3 C99 C104 C114 -8.7(2) . . . . ?
C99 C104 C105 C106 172.37(19) . . . . ?
C109 C104 C105 C106 55.2(2) . . . . ?
C114 C104 C105 C106 -71.3(3) . . . . ?
C99 C104 C105 C110 55.2(2) . . . . ?
C109 C104 C105 C110 -62.0(2) . . . . ?
C114 C104 C105 C110 171.51(19) . . . . ?
C110 C105 C106 C107 61.8(3) . . . . ?
C104 C105 C106 C107 -57.9(3) . . . . ?
C105 C106 C107 C108 57.1(3) . . . . ?
C105 C106 C107 C111 -62.6(3) . . . . ?
C106 C107 C108 C109 -60.2(3) . . . . ?
C111 C107 C108 C109 59.6(3) . . . . ?
C107 C108 C109 C112 -58.7(3) . . . . ?
C107 C108 C109 C104 62.6(3) . . . . ?
C99 C104 C109 C108 -172.51(19) . . . . ?
C105 C104 C109 C108 -56.5(2) . . . . ?
C114 C104 C109 C108 71.3(2) . . . . ?
C99 C104 C109 C112 -53.1(3) . . . . ?
C105 C104 C109 C112 62.9(2) . . . . ?
C114 C104 C109 C112 -169.22(19) . . . . ?
C106 C105 C110 C113 -61.5(3) . . . . ?
C104 C105 C110 C113 61.6(3) . . . . ?
C108 C107 C111 C113 -60.3(3) . . . . ?
C106 C107 C111 C113 58.7(3) . . . . ?
C108 C109 C112 C113 60.4(3) . . . . ?
C104 C109 C112 C113 -61.8(3) . . . . ?
C105 C110 C113 C111 61.4(3) . . . . ?
C105 C110 C113 C112 -57.4(3) . . . . ?
C107 C111 C113 C110 -58.0(3) . . . . ?
C107 C111 C113 C112 61.6(3) . . . . ?
C109 C112 C113 C110 56.9(3) . . . . ?
C109 C112 C113 C111 -62.8(3) . . . . ?
Ti3 O3 C114 C117 -154.59(16) . . . . ?
Ti3 O3 C114 C115 89.1(2) . . . . ?
Ti3 O3 C114 C104 -31.2(3) . . . . ?
C99 C104 C114 O3 19.3(2) . . . . ?
C109 C104 C114 O3 138.91(19) . . . . ?
C105 C104 C114 O3 -99.2(2) . . . . ?
C99 C104 C114 C117 136.0(2) . . . . ?
C109 C104 C114 C117 -104.4(2) . . . . ?
C105 C104 C114 C117 17.4(3) . . . . ?
C99 C104 C114 C115 -97.8(2) . . . . ?
C109 C104 C114 C115 21.8(3) . . . . ?
C105 C104 C114 C115 143.7(2) . . . . ?
O3 C114 C115 C116 58.5(2) . . . . ?
C117 C114 C115 C116 -53.9(3) . . . . ?
C104 C114 C115 C116 177.12(19) . . . . ?
C125 N3 C116 C115 172.7(2) . . . . ?
C118 N3 C116 C115 -66.4(3) . . . . ?
C114 C115 C116 N3 -173.85(19) . . . . ?
C125 N3 C118 C119 -72.3(3) . . . . ?
C116 N3 C118 C119 166.2(2) . . . . ?
N3 C118 C119 C120 155.0(2) . . . . ?
N3 C118 C119 C124 -28.7(3) . . . . ?
C124 C119 C120 C121 -0.1(4) . . . . ?
C118 C119 C120 C121 176.3(2) . . . . ?
C119 C120 C121 C122 0.7(4) . . . . ?
C120 C121 C122 C123 -0.7(4) . . . . ?
C121 C122 C123 C124 0.1(4) . . . . ?
C122 C123 C124 C119 0.5(4) . . . . ?
C120 C119 C124 C123 -0.5(4) . . . . ?
C118 C119 C124 C123 -176.8(2) . . . . ?
C118 N3 C125 C126 157.7(2) . . . . ?
C116 N3 C125 C126 -79.5(3) . . . . ?
N3 C125 C126 C131 -32.5(4) . . . . ?
N3 C125 C126 C127 153.4(2) . . . . ?
C131 C126 C127 C128 -1.5(4) . . . . ?
C125 C126 C127 C128 172.8(2) . . . . ?
C126 C127 C128 C129 1.2(4) . . . . ?
C127 C128 C129 C130 -0.1(4) . . . . ?
C128 C129 C130 C131 -0.6(4) . . . . ?
C127 C126 C131 C130 0.8(4) . . . . ?
C125 C126 C131 C130 -173.4(2) . . . . ?
C129 C130 C131 C126 0.2(4) . . . . ?
C176 Ti4 O4 C158 84.5(2) . . . . ?
C144 Ti4 O4 C158 -49.8(2) . . . . ?
C145 Ti4 O4 C158 -42.6(2) . . . . ?
C143 Ti4 O4 C158 -19.6(2) . . . . ?
C134 Ti4 O4 C158 173.7(2) . . . . ?
C133 Ti4 O4 C158 -151.8(2) . . . . ?
C146 Ti4 O4 C158 -0.5(2) . . . . ?
C137 Ti4 O4 C158 -135.1(2) . . . . ?
C147 Ti4 O4 C158 7.3(2) . . . . ?
C135 Ti4 O4 C158 163.34(19) . . . . ?
C136 Ti4 O4 C158 -161.70(19) . . . . ?
C137 C133 C134 C135 -1.0(3) . . . . ?
C138 C133 C134 C135 177.4(2) . . . . ?
Ti4 C133 C134 C135 -66.69(17) . . . . ?
C137 C133 C134 C139 179.8(2) . . . . ?
C138 C133 C134 C139 -1.8(4) . . . . ?
Ti4 C133 C134 C139 114.1(2) . . . . ?
C137 C133 C134 Ti4 65.73(17) . . . . ?
C138 C133 C134 Ti4 -115.9(2) . . . . ?
C133 C134 C135 C136 1.2(3) . . . . ?
C139 C134 C135 C136 -179.6(2) . . . . ?
Ti4 C134 C135 C136 -64.83(18) . . . . ?
C133 C134 C135 C140 -168.8(2) . . . . ?
C139 C134 C135 C140 10.4(4) . . . . ?
Ti4 C134 C135 C140 125.2(3) . . . . ?
C133 C134 C135 Ti4 65.98(17) . . . . ?
C139 C134 C135 Ti4 -114.8(2) . . . . ?
C134 C135 C136 C137 -0.9(3) . . . . ?
C140 C135 C136 C137 169.3(2) . . . . ?
Ti4 C135 C136 C137 -64.45(17) . . . . ?
C134 C135 C136 C141 -174.7(2) . . . . ?
C140 C135 C136 C141 -4.6(4) . . . . ?
Ti4 C135 C136 C141 121.7(3) . . . . ?
C134 C135 C136 Ti4 63.55(17) . . . . ?
C140 C135 C136 Ti4 -126.3(3) . . . . ?
C134 C133 C137 C136 0.4(3) . . . . ?
C138 C133 C137 C136 -178.0(2) . . . . ?
Ti4 C133 C137 C136 65.19(17) . . . . ?
C134 C133 C137 C142 171.5(2) . . . . ?
C138 C133 C137 C142 -6.9(4) . . . . ?
Ti4 C133 C137 C142 -123.7(2) . . . . ?
C134 C133 C137 Ti4 -64.80(17) . . . . ?
C138 C133 C137 Ti4 116.8(2) . . . . ?
C135 C136 C137 C133 0.3(3) . . . . ?
C141 C136 C137 C133 174.0(2) . . . . ?
Ti4 C136 C137 C133 -64.32(17) . . . . ?
C135 C136 C137 C142 -170.6(2) . . . . ?
C141 C136 C137 C142 3.1(4) . . . . ?
Ti4 C136 C137 C142 124.8(3) . . . . ?
C135 C136 C137 Ti4 64.64(17) . . . . ?
C141 C136 C137 Ti4 -121.7(3) . . . . ?
C147 C143 C144 C145 -2.2(3) . . . . ?
C148 C143 C144 C145 -175.4(2) . . . . ?
Ti4 C143 C144 C145 -68.04(18) . . . . ?
C147 C143 C144 Ti4 65.84(17) . . . . ?
C148 C143 C144 Ti4 -107.3(2) . . . . ?
C143 C144 C145 C146 2.8(3) . . . . ?
Ti4 C144 C145 C146 -65.63(18) . . . . ?
C143 C144 C145 Ti4 68.39(17) . . . . ?
C144 C145 C146 C147 -2.2(3) . . . . ?
Ti4 C145 C146 C147 -64.94(18) . . . . ?
C144 C145 C146 Ti4 62.71(18) . . . . ?
C144 C143 C147 C146 0.8(3) . . . . ?
C148 C143 C147 C146 174.0(2) . . . . ?
Ti4 C143 C147 C146 63.30(18) . . . . ?
C144 C143 C147 Ti4 -62.49(17) . . . . ?
C148 C143 C147 Ti4 110.7(2) . . . . ?
C145 C146 C147 C143 0.9(3) . . . . ?
Ti4 C146 C147 C143 -62.60(18) . . . . ?
C145 C146 C147 Ti4 63.47(18) . . . . ?
C147 C143 C148 C149 41.8(3) . . . . ?
C144 C143 C148 C149 -146.3(2) . . . . ?
Ti4 C143 C148 C149 131.00(17) . . . . ?
C147 C143 C148 C153 155.7(2) . . . . ?
C144 C143 C148 C153 -32.4(3) . . . . ?
Ti4 C143 C148 C153 -115.10(18) . . . . ?
C147 C143 C148 C158 -80.4(3) . . . . ?
C144 C143 C148 C158 91.4(3) . . . . ?
Ti4 C143 C148 C158 8.8(2) . . . . ?
C143 C148 C149 C154 52.7(3) . . . . ?
C153 C148 C149 C154 -62.8(2) . . . . ?
C158 C148 C149 C154 169.26(18) . . . . ?
C143 C148 C149 C150 172.6(2) . . . . ?
C153 C148 C149 C150 57.1(2) . . . . ?
C158 C148 C149 C150 -70.9(2) . . . . ?
C154 C149 C150 C151 58.7(3) . . . . ?
C148 C149 C150 C151 -63.0(3) . . . . ?
C149 C150 C151 C155 -59.9(3) . . . . ?
C149 C150 C151 C152 60.5(3) . . . . ?
C155 C151 C152 C153 63.0(3) . . . . ?
C150 C151 C152 C153 -57.4(3) . . . . ?
C151 C152 C153 C156 -61.7(2) . . . . ?
C151 C152 C153 C148 58.0(3) . . . . ?
C143 C148 C153 C156 -55.6(2) . . . . ?
C149 C148 C153 C156 61.7(2) . . . . ?
C158 C148 C153 C156 -171.90(19) . . . . ?
C143 C148 C153 C152 -172.9(2) . . . . ?
C149 C148 C153 C152 -55.5(3) . . . . ?
C158 C148 C153 C152 70.8(3) . . . . ?
C150 C149 C154 C157 -60.3(2) . . . . ?
C148 C149 C154 C157 62.1(3) . . . . ?
C152 C151 C155 C157 -59.4(3) . . . . ?
C150 C151 C155 C157 60.1(3) . . . . ?
C152 C153 C156 C157 61.6(2) . . . . ?
C148 C153 C156 C157 -61.4(3) . . . . ?
C151 C155 C157 C154 -61.0(3) . . . . ?
C151 C155 C157 C156 58.2(3) . . . . ?
C149 C154 C157 C155 62.5(3) . . . . ?
C149 C154 C157 C156 -56.9(3) . . . . ?
C153 C156 C157 C155 -61.7(3) . . . . ?
C153 C156 C157 C154 57.3(3) . . . . ?
Ti4 O4 C158 C161 153.13(17) . . . . ?
Ti4 O4 C158 C159 -90.5(2) . . . . ?
Ti4 O4 C158 C148 29.8(3) . . . . ?
C143 C148 C158 O4 -18.6(2) . . . . ?
C149 C148 C158 O4 -138.64(19) . . . . ?
C153 C148 C158 O4 99.5(2) . . . . ?
C143 C148 C158 C161 -135.3(2) . . . . ?
C149 C148 C158 C161 104.7(2) . . . . ?
C153 C148 C158 C161 -17.2(3) . . . . ?
C143 C148 C158 C159 98.1(2) . . . . ?
C149 C148 C158 C159 -21.8(3) . . . . ?
C153 C148 C158 C159 -143.8(2) . . . . ?
O4 C158 C159 C160 -58.6(2) . . . . ?
C161 C158 C159 C160 53.9(3) . . . . ?
C148 C158 C159 C160 -176.88(19) . . . . ?
C162 N4 C160 C159 66.3(3) . . . . ?
C169 N4 C160 C159 -172.9(2) . . . . ?
C158 C159 C160 N4 171.77(19) . . . . ?
C169 N4 C162 C163 71.3(3) . . . . ?
C160 N4 C162 C163 -167.4(2) . . . . ?
N4 C162 C163 C168 30.8(3) . . . . ?
N4 C162 C163 C164 -152.2(2) . . . . ?
C168 C163 C164 C165 0.3(4) . . . . ?
C162 C163 C164 C165 -176.7(2) . . . . ?
C163 C164 C165 C166 -0.5(4) . . . . ?
C164 C165 C166 C167 0.2(4) . . . . ?
C165 C166 C167 C168 0.4(4) . . . . ?
C164 C163 C168 C167 0.3(4) . . . . ?
C162 C163 C168 C167 177.3(2) . . . . ?
C166 C167 C168 C163 -0.7(4) . . . . ?
C162 N4 C169 C170 -161.1(2) . . . . ?
C160 N4 C169 C170 76.3(3) . . . . ?
N4 C169 C170 C171 36.4(3) . . . . ?
N4 C169 C170 C175 -147.0(2) . . . . ?
C175 C170 C171 C172 -0.3(4) . . . . ?
C169 C170 C171 C172 176.4(2) . . . . ?
C170 C171 C172 C173 0.3(4) . . . . ?
C171 C172 C173 C174 0.2(4) . . . . ?
C172 C173 C174 C175 -0.6(4) . . . . ?
C173 C174 C175 C170 0.6(4) . . . . ?
C171 C170 C175 C174 -0.1(4) . . . . ?
C169 C170 C175 C174 -176.8(2) . . . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.073

