# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 2402660'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-12-10 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(C15H18)(C22H32N2)
_chemical_formula_sum            'C37 H50 N2 Ti'
_chemical_formula_weight         570.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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                   17.9178(6)
_cell_length_b                   18.9524(6)
_cell_length_c                   8.6109(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.401(2)
_cell_angle_gamma                90
_cell_volume                     2923.26(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8340
_cell_measurement_theta_min      3.39
_cell_measurement_theta_max      74.50

_exptl_crystal_description       plate
_exptl_crystal_colour            'yellow green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.683
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8807
_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     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37944
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0696
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.467
_diffrn_reflns_theta_max         74.436
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5943
_reflns_number_gt                4756
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_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+1.6000P] 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         5943
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0910
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_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 0.28289(2) 0.58588(2) 0.11251(4) 0.01648(9) Uani 1 1 d . . . . .
N1 N 0.27717(9) 0.48687(8) 0.02333(17) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.25212(10) 0.37913(8) 0.17210(18) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.19596(11) 0.66171(9) 0.0490(2) 0.0197(4) Uani 1 1 d . . . . .
C2 C 0.21061(12) 0.62505(10) -0.0941(2) 0.0230(4) Uani 1 1 d . . . . .
H2 H 0.176990 0.593919 -0.146687 0.028 Uiso 1 1 calc R U . . .
C3 C 0.28227(12) 0.64268(10) -0.1433(2) 0.0256(4) Uani 1 1 d . . . . .
H3 H 0.305798 0.624469 -0.232459 0.031 Uiso 1 1 calc R U . . .
C4 C 0.31330(12) 0.69173(10) -0.0384(2) 0.0241(4) Uani 1 1 d . . . . .
H4 H 0.361567 0.712206 -0.043609 0.029 Uiso 1 1 calc R U . . .
C5 C 0.26038(11) 0.70535(9) 0.0761(2) 0.0206(4) Uani 1 1 d . . . . .
H5 H 0.266412 0.738332 0.158555 0.025 Uiso 1 1 calc R U . . .
C6 C 0.15827(11) 0.62853(10) 0.1747(2) 0.0212(4) Uani 1 1 d . . . . .
C7 C 0.14287(11) 0.67288(10) 0.3195(2) 0.0226(4) Uani 1 1 d . . . . .
H7 H 0.185677 0.705494 0.341790 0.027 Uiso 1 1 calc R U . . .
C8 C 0.13011(12) 0.62491(11) 0.4605(2) 0.0257(4) Uani 1 1 d . . . . .
H8A H 0.175745 0.597010 0.483655 0.031 Uiso 1 1 calc R U . . .
H8B H 0.119425 0.654133 0.552583 0.031 Uiso 1 1 calc R U . . .
C9 C 0.06476(13) 0.57539(12) 0.4262(3) 0.0311(5) Uani 1 1 d . . . . .
H9 H 0.057189 0.543860 0.517557 0.037 Uiso 1 1 calc R U . . .
C10 C 0.08271(13) 0.53055(11) 0.2836(3) 0.0301(5) Uani 1 1 d . . . . .
H10A H 0.041373 0.497027 0.261944 0.036 Uiso 1 1 calc R U . . .
H10B H 0.128733 0.502919 0.304741 0.036 Uiso 1 1 calc R U . . .
C11 C 0.09360(11) 0.57806(10) 0.1415(2) 0.0246(4) Uani 1 1 d . . . . .
H11 H 0.104749 0.548359 0.048874 0.029 Uiso 1 1 calc R U . . .
C12 C 0.07125(12) 0.71566(11) 0.2865(2) 0.0287(5) Uani 1 1 d . . . . .
H12A H 0.060420 0.745563 0.377482 0.034 Uiso 1 1 calc R U . . .
H12B H 0.078657 0.747010 0.196218 0.034 Uiso 1 1 calc R U . . .
C13 C -0.00619(13) 0.61834(13) 0.3936(3) 0.0351(5) Uani 1 1 d . . . . .
H13A H -0.017770 0.647307 0.485618 0.042 Uiso 1 1 calc R U . . .
H13B H -0.048737 0.586106 0.372652 0.042 Uiso 1 1 calc R U . . .
C14 C 0.02174(12) 0.62079(12) 0.1097(2) 0.0298(5) Uani 1 1 d . . . . .
H14A H 0.028016 0.651360 0.017714 0.036 Uiso 1 1 calc R U . . .
H14B H -0.020516 0.588327 0.087901 0.036 Uiso 1 1 calc R U . . .
C15 C 0.00513(13) 0.66642(12) 0.2526(3) 0.0317(5) Uani 1 1 d . . . . .
H15 H -0.041001 0.694946 0.231959 0.038 Uiso 1 1 calc R U . . .
C16 C 0.36472(10) 0.51654(9) 0.26880(19) 0.0154(4) Uani 1 1 d . . . . .
C17 C 0.31041(11) 0.54399(9) 0.3681(2) 0.0179(4) Uani 1 1 d . . . . .
H17 H 0.274684 0.517162 0.422574 0.021 Uiso 1 1 calc R U . . .
C18 C 0.31817(11) 0.61826(10) 0.3729(2) 0.0196(4) Uani 1 1 d . . . . .
H18 H 0.288518 0.649943 0.430623 0.024 Uiso 1 1 calc R U . . .
C19 C 0.37727(11) 0.63681(9) 0.2777(2) 0.0195(4) Uani 1 1 d . . . . .
H19 H 0.395452 0.683258 0.261577 0.023 Uiso 1 1 calc R U . . .
C20 C 0.40527(11) 0.57473(9) 0.2095(2) 0.0176(4) Uani 1 1 d . . . . .
H20 H 0.444268 0.572268 0.136911 0.021 Uiso 1 1 calc R U . . .
C21 C 0.36870(11) 0.43940(9) 0.2228(2) 0.0163(4) Uani 1 1 d . . . . .
C22 C 0.43917(11) 0.42335(9) 0.1269(2) 0.0176(4) Uani 1 1 d . . . . .
H22 H 0.437430 0.451819 0.029107 0.021 Uiso 1 1 calc R U . . .
C23 C 0.44270(12) 0.34406(9) 0.0858(2) 0.0226(4) Uani 1 1 d . . . . .
H23A H 0.397063 0.330442 0.025976 0.027 Uiso 1 1 calc R U . . .
H23B H 0.486270 0.335118 0.020064 0.027 Uiso 1 1 calc R U . . .
C24 C 0.44934(12) 0.29926(9) 0.2341(2) 0.0234(4) Uani 1 1 d . . . . .
H24 H 0.451748 0.248190 0.205446 0.028 Uiso 1 1 calc R U . . .
C25 C 0.38035(12) 0.31238(9) 0.3311(2) 0.0218(4) Uani 1 1 d . . . . .
H25A H 0.383978 0.284503 0.428225 0.026 Uiso 1 1 calc R U . . .
H25B H 0.335010 0.297119 0.272286 0.026 Uiso 1 1 calc R U . . .
C26 C 0.37454(11) 0.39165(9) 0.3704(2) 0.0179(4) Uani 1 1 d . . . . .
H26 H 0.329698 0.399571 0.435067 0.022 Uiso 1 1 calc R U . . .
C27 C 0.51112(11) 0.44127(9) 0.2212(2) 0.0189(4) Uani 1 1 d . . . . .
H27A H 0.555238 0.430942 0.158021 0.023 Uiso 1 1 calc R U . . .
H27B H 0.511685 0.492199 0.246751 0.023 Uiso 1 1 calc R U . . .
C28 C 0.51951(12) 0.31933(10) 0.3293(2) 0.0230(4) Uani 1 1 d . . . . .
H28A H 0.564537 0.310334 0.267948 0.028 Uiso 1 1 calc R U . . .
H28B H 0.522909 0.290405 0.424953 0.028 Uiso 1 1 calc R U . . .
C29 C 0.44514(11) 0.41182(9) 0.4656(2) 0.0186(4) Uani 1 1 d . . . . .
H29A H 0.442986 0.462402 0.493806 0.022 Uiso 1 1 calc R U . . .
H29B H 0.447454 0.383926 0.562810 0.022 Uiso 1 1 calc R U . . .
C30 C 0.51525(11) 0.39778(9) 0.3719(2) 0.0198(4) Uani 1 1 d . . . . .
H30 H 0.560670 0.411542 0.434527 0.024 Uiso 1 1 calc R U . . .
C31 C 0.29334(11) 0.43016(9) 0.1313(2) 0.0184(4) Uani 1 1 d . . . . .
C32 C 0.26594(18) 0.4686(2) -0.1455(4) 0.0211(7) Uani 0.780(7) 1 d . . P A 1
H32 H 0.283672 0.511075 -0.202621 0.025 Uiso 0.780(7) 1 calc R U P A 1
C32B C 0.2648(8) 0.4456(8) -0.1297(17) 0.025(4) Uiso 0.220(7) 1 d . . P A 2
H32B H 0.267077 0.394583 -0.100108 0.030 Uiso 0.220(7) 1 calc R U P A 2
C33 C 0.18723(12) 0.45627(11) -0.2079(2) 0.0296(5) Uani 1 1 d . . . . .
H33A H 0.185303 0.465162 -0.320065 0.044 Uiso 0.780(7) 1 calc R U P A 1
H33B H 0.152850 0.488344 -0.156249 0.044 Uiso 0.780(7) 1 calc R U P A 1
H33C H 0.172615 0.407342 -0.187866 0.044 Uiso 0.780(7) 1 calc R U P A 1
H33D H 0.150388 0.465747 -0.128284 0.044 Uiso 0.220(7) 1 calc R U P A 2
H33E H 0.172957 0.413536 -0.265450 0.044 Uiso 0.220(7) 1 calc R U P A 2
H33F H 0.189071 0.496306 -0.279747 0.044 Uiso 0.220(7) 1 calc R U P A 2
C34 C 0.31677(16) 0.40867(15) -0.1981(3) 0.0268(8) Uani 0.780(7) 1 d . . P A 1
H34A H 0.304175 0.365238 -0.142755 0.040 Uiso 0.780(7) 1 calc R U P A 1
H34B H 0.368958 0.421101 -0.174979 0.040 Uiso 0.780(7) 1 calc R U P A 1
H34C H 0.309712 0.401316 -0.310110 0.040 Uiso 0.780(7) 1 calc R U P A 1
C34B C 0.3287(5) 0.4573(6) -0.2311(11) 0.026(3) Uiso 0.220(7) 1 d . . P A 2
H34D H 0.319442 0.433693 -0.330940 0.039 Uiso 0.220(7) 1 calc R U P A 2
H34E H 0.374081 0.437917 -0.181413 0.039 Uiso 0.220(7) 1 calc R U P A 2
H34F H 0.335204 0.508007 -0.248213 0.039 Uiso 0.220(7) 1 calc R U P A 2
C35 C 0.17457(11) 0.36713(10) 0.1239(2) 0.0238(4) Uani 1 1 d . . . . .
H35 H 0.153853 0.408861 0.066346 0.029 Uiso 1 1 calc R U . . .
C36 C 0.13105(13) 0.35316(11) 0.2709(3) 0.0313(5) Uani 1 1 d . . . . .
H36A H 0.149469 0.309769 0.320491 0.047 Uiso 1 1 calc R U . . .
H36B H 0.077900 0.347893 0.243815 0.047 Uiso 1 1 calc R U . . .
H36C H 0.137821 0.392834 0.342879 0.047 Uiso 1 1 calc R U . . .
C37 C 0.17004(13) 0.30052(11) 0.0232(3) 0.0327(5) Uani 1 1 d . . . . .
H37A H 0.195715 0.308794 -0.074280 0.049 Uiso 1 1 calc R U . . .
H37B H 0.117575 0.288999 0.000615 0.049 Uiso 1 1 calc R U . . .
H37C H 0.193932 0.261159 0.079039 0.049 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 N1 2.0292(15) . ?
Ti1 C1 2.1792(18) . ?
Ti1 C2 2.2982(18) . ?
Ti1 C5 2.3199(18) . ?
Ti1 C20 2.3369(19) . ?
Ti1 C16 2.3646(17) . ?
Ti1 C17 2.3803(17) . ?
Ti1 C19 2.3867(18) . ?
Ti1 C18 2.3950(18) . ?
Ti1 C6 2.446(2) . ?
Ti1 C3 2.4512(18) . ?
Ti1 C4 2.4586(19) . ?
N1 C31 1.446(2) . ?
N1 C32 1.503(3) . ?
N1 C32B 1.544(15) . ?
N2 C31 1.272(2) . ?
N2 C35 1.458(3) . ?
C1 C5 1.434(3) . ?
C1 C6 1.435(3) . ?
C1 C2 1.445(3) . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.524(3) . ?
C6 C7 1.535(3) . ?
C7 C8 1.538(3) . ?
C7 C12 1.538(3) . ?
C7 H7 1.0000 . ?
C8 C9 1.524(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C13 1.530(3) . ?
C9 C10 1.534(3) . ?
C9 H9 1.0000 . ?
C10 C11 1.535(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.540(3) . ?
C11 H11 1.0000 . ?
C12 C15 1.531(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.536(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.539(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.411(3) . ?
C16 C20 1.422(2) . ?
C16 C21 1.517(2) . ?
C17 C18 1.415(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.412(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.555(3) . ?
C21 C31 1.556(3) . ?
C21 C26 1.562(2) . ?
C22 C27 1.545(3) . ?
C22 C23 1.545(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.536(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.529(3) . ?
C24 C28 1.532(3) . ?
C24 H24 1.0000 . ?
C25 C26 1.544(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C29 1.539(3) . ?
C26 H26 1.0000 . ?
C27 C30 1.537(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C30 1.534(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.533(3) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 1.0000 . ?
C32 C33 1.515(4) . ?
C32 C34 1.531(5) . ?
C32 H32 1.0000 . ?
C32B C34B 1.474(18) . ?
C32B C33 1.543(15) . ?
C32B H32B 1.0000 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33D 0.9800 . ?
C33 H33E 0.9800 . ?
C33 H33F 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C36 1.526(3) . ?
C35 C37 1.532(3) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N1 Ti1 C1 119.07(7) . . ?
N1 Ti1 C2 89.05(6) . . ?
C1 Ti1 C2 37.53(7) . . ?
N1 Ti1 C5 147.62(6) . . ?
C1 Ti1 C5 37.02(7) . . ?
C2 Ti1 C5 59.16(7) . . ?
N1 Ti1 C20 95.16(6) . . ?
C1 Ti1 C20 143.90(7) . . ?
C2 Ti1 C20 144.29(7) . . ?
C5 Ti1 C20 107.16(7) . . ?
N1 Ti1 C16 74.12(6) . . ?
C1 Ti1 C16 159.84(7) . . ?
C2 Ti1 C16 161.81(7) . . ?
C5 Ti1 C16 136.27(6) . . ?
C20 Ti1 C16 35.21(6) . . ?
N1 Ti1 C17 92.81(6) . . ?
C1 Ti1 C17 125.64(7) . . ?
C2 Ti1 C17 157.49(7) . . ?
C5 Ti1 C17 118.81(6) . . ?
C20 Ti1 C17 57.86(6) . . ?
C16 Ti1 C17 34.59(6) . . ?
N1 Ti1 C19 128.90(6) . . ?
C1 Ti1 C19 111.99(7) . . ?
C2 Ti1 C19 135.10(7) . . ?
C5 Ti1 C19 78.70(6) . . ?
C20 Ti1 C19 34.78(6) . . ?
C16 Ti1 C19 57.67(6) . . ?
C17 Ti1 C19 57.05(6) . . ?
N1 Ti1 C18 126.95(6) . . ?
C1 Ti1 C18 103.69(7) . . ?
C2 Ti1 C18 140.62(7) . . ?
C5 Ti1 C18 85.26(6) . . ?
C20 Ti1 C18 57.63(6) . . ?
C16 Ti1 C18 57.57(6) . . ?
C17 Ti1 C18 34.47(6) . . ?
C19 Ti1 C18 34.06(7) . . ?
N1 Ti1 C6 110.52(7) . . ?
C1 Ti1 C6 35.55(7) . . ?
C2 Ti1 C6 64.06(7) . . ?
C5 Ti1 C6 63.28(7) . . ?
C20 Ti1 C6 143.63(6) . . ?
C16 Ti1 C6 128.00(6) . . ?
C17 Ti1 C6 94.44(6) . . ?
C19 Ti1 C6 111.92(6) . . ?
C18 Ti1 C6 86.09(7) . . ?
N1 Ti1 C3 93.84(6) . . ?
C1 Ti1 C3 59.83(7) . . ?
C2 Ti1 C3 34.15(7) . . ?
C5 Ti1 C3 56.84(7) . . ?
C20 Ti1 C3 110.14(7) . . ?
C16 Ti1 C3 138.12(7) . . ?
C17 Ti1 C3 166.82(7) . . ?
C19 Ti1 C3 110.20(7) . . ?
C18 Ti1 C3 136.39(7) . . ?
C6 Ti1 C3 93.87(7) . . ?
N1 Ti1 C4 124.36(6) . . ?
C1 Ti1 C4 59.70(7) . . ?
C2 Ti1 C4 56.99(7) . . ?
C5 Ti1 C4 34.13(7) . . ?
C20 Ti1 C4 92.55(7) . . ?
C16 Ti1 C4 127.73(7) . . ?
C17 Ti1 C4 135.83(7) . . ?
C19 Ti1 C4 79.74(7) . . ?
C18 Ti1 C4 103.23(7) . . ?
C6 Ti1 C4 93.52(7) . . ?
C3 Ti1 C4 33.17(7) . . ?
C31 N1 C32 118.0(2) . . ?
C31 N1 C32B 101.2(6) . . ?
C31 N1 Ti1 115.89(11) . . ?
C32 N1 Ti1 125.71(19) . . ?
C32B N1 Ti1 142.8(6) . . ?
C31 N2 C35 126.57(16) . . ?
C5 C1 C6 121.45(17) . . ?
C5 C1 C2 104.71(17) . . ?
C6 C1 C2 122.10(17) . . ?
C5 C1 Ti1 76.83(11) . . ?
C6 C1 Ti1 82.44(11) . . ?
C2 C1 Ti1 75.71(11) . . ?
C3 C2 C1 109.25(17) . . ?
C3 C2 Ti1 78.91(11) . . ?
C1 C2 Ti1 66.76(10) . . ?
C3 C2 H2 125.4 . . ?
C1 C2 H2 125.4 . . ?
Ti1 C2 H2 120.5 . . ?
C4 C3 C2 108.38(18) . . ?
C4 C3 Ti1 73.70(11) . . ?
C2 C3 Ti1 66.94(10) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Ti1 C3 H3 125.1 . . ?
C3 C4 C5 108.03(18) . . ?
C3 C4 Ti1 73.13(11) . . ?
C5 C4 Ti1 67.53(10) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Ti1 C4 H4 124.9 . . ?
C4 C5 C1 109.46(17) . . ?
C4 C5 Ti1 78.34(11) . . ?
C1 C5 Ti1 66.15(10) . . ?
C4 C5 H5 125.3 . . ?
C1 C5 H5 125.3 . . ?
Ti1 C5 H5 121.7 . . ?
C1 C6 C11 120.22(17) . . ?
C1 C6 C7 118.04(16) . . ?
C11 C6 C7 110.20(16) . . ?
C1 C6 Ti1 62.01(10) . . ?
C11 C6 Ti1 116.44(13) . . ?
C7 C6 Ti1 122.83(13) . . ?
C6 C7 C8 110.53(16) . . ?
C6 C7 C12 107.71(16) . . ?
C8 C7 C12 108.54(17) . . ?
C6 C7 H7 110.0 . . ?
C8 C7 H7 110.0 . . ?
C12 C7 H7 110.0 . . ?
C9 C8 C7 109.85(17) . . ?
C9 C8 H8A 109.7 . . ?
C7 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
C7 C8 H8B 109.7 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C13 109.82(18) . . ?
C8 C9 C10 108.74(17) . . ?
C13 C9 C10 109.73(19) . . ?
C8 C9 H9 109.5 . . ?
C13 C9 H9 109.5 . . ?
C10 C9 H9 109.5 . . ?
C9 C10 C11 110.26(17) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C6 C11 C10 109.22(16) . . ?
C6 C11 C14 109.37(16) . . ?
C10 C11 C14 109.14(17) . . ?
C6 C11 H11 109.7 . . ?
C10 C11 H11 109.7 . . ?
C14 C11 H11 109.7 . . ?
C15 C12 C7 110.62(17) . . ?
C15 C12 H12A 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C9 C13 C15 109.59(18) . . ?
C9 C13 H13A 109.8 . . ?
C15 C13 H13A 109.8 . . ?
C9 C13 H13B 109.8 . . ?
C15 C13 H13B 109.8 . . ?
H13A C13 H13B 108.2 . . ?
C15 C14 C11 109.32(17) . . ?
C15 C14 H14A 109.8 . . ?
C11 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C11 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
C12 C15 C13 109.12(18) . . ?
C12 C15 C14 109.34(18) . . ?
C13 C15 C14 109.31(19) . . ?
C12 C15 H15 109.7 . . ?
C13 C15 H15 109.7 . . ?
C14 C15 H15 109.7 . . ?
C17 C16 C20 107.33(15) . . ?
C17 C16 C21 123.46(16) . . ?
C20 C16 C21 128.74(16) . . ?
C17 C16 Ti1 73.31(10) . . ?
C20 C16 Ti1 71.33(10) . . ?
C21 C16 Ti1 114.79(11) . . ?
C16 C17 C18 108.41(16) . . ?
C16 C17 Ti1 72.10(10) . . ?
C18 C17 Ti1 73.33(10) . . ?
C16 C17 H17 125.8 . . ?
C18 C17 H17 125.8 . . ?
Ti1 C17 H17 120.5 . . ?
C19 C18 C17 107.93(16) . . ?
C19 C18 Ti1 72.65(10) . . ?
C17 C18 Ti1 72.20(10) . . ?
C19 C18 H18 126.0 . . ?
C17 C18 H18 126.0 . . ?
Ti1 C18 H18 120.9 . . ?
C18 C19 C20 108.40(16) . . ?
C18 C19 Ti1 73.29(10) . . ?
C20 C19 Ti1 70.68(10) . . ?
C18 C19 H19 125.8 . . ?
C20 C19 H19 125.8 . . ?
Ti1 C19 H19 121.9 . . ?
C19 C20 C16 107.88(16) . . ?
C19 C20 Ti1 74.54(11) . . ?
C16 C20 Ti1 73.46(10) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Ti1 C20 H20 117.9 . . ?
C16 C21 C22 111.79(15) . . ?
C16 C21 C31 101.24(14) . . ?
C22 C21 C31 114.51(14) . . ?
C16 C21 C26 110.38(14) . . ?
C22 C21 C26 106.23(14) . . ?
C31 C21 C26 112.76(15) . . ?
C27 C22 C23 107.21(15) . . ?
C27 C22 C21 110.86(14) . . ?
C23 C22 C21 110.49(15) . . ?
C27 C22 H22 109.4 . . ?
C23 C22 H22 109.4 . . ?
C21 C22 H22 109.4 . . ?
C24 C23 C22 110.48(15) . . ?
C24 C23 H23A 109.6 . . ?
C22 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C22 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C28 109.34(16) . . ?
C25 C24 C23 108.49(16) . . ?
C28 C24 C23 110.70(16) . . ?
C25 C24 H24 109.4 . . ?
C28 C24 H24 109.4 . . ?
C23 C24 H24 109.4 . . ?
C24 C25 C26 109.74(15) . . ?
C24 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C29 C26 C25 107.42(15) . . ?
C29 C26 C21 109.13(14) . . ?
C25 C26 C21 112.88(14) . . ?
C29 C26 H26 109.1 . . ?
C25 C26 H26 109.1 . . ?
C21 C26 H26 109.1 . . ?
C30 C27 C22 110.37(15) . . ?
C30 C27 H27A 109.6 . . ?
C22 C27 H27A 109.6 . . ?
C30 C27 H27B 109.6 . . ?
C22 C27 H27B 109.6 . . ?
H27A C27 H27B 108.1 . . ?
C24 C28 C30 108.88(15) . . ?
C24 C28 H28A 109.9 . . ?
C30 C28 H28A 109.9 . . ?
C24 C28 H28B 109.9 . . ?
C30 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C30 C29 C26 110.49(15) . . ?
C30 C29 H29A 109.6 . . ?
C26 C29 H29A 109.6 . . ?
C30 C29 H29B 109.6 . . ?
C26 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C28 109.89(16) . . ?
C29 C30 C27 109.16(15) . . ?
C28 C30 C27 108.65(15) . . ?
C29 C30 H30 109.7 . . ?
C28 C30 H30 109.7 . . ?
C27 C30 H30 109.7 . . ?
N2 C31 N1 129.39(17) . . ?
N2 C31 C21 116.63(16) . . ?
N1 C31 C21 113.55(15) . . ?
N1 C32 C33 118.7(2) . . ?
N1 C32 C34 113.0(3) . . ?
C33 C32 C34 109.7(3) . . ?
N1 C32 H32 104.7 . . ?
C33 C32 H32 104.7 . . ?
C34 C32 H32 104.7 . . ?
C34B C32B C33 115.2(10) . . ?
C34B C32B N1 109.4(10) . . ?
C33 C32B N1 114.5(9) . . ?
C34B C32B H32B 105.6 . . ?
C33 C32B H32B 105.6 . . ?
N1 C32B H32B 105.6 . . ?
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 . . ?
C32B C33 H33D 109.5 . . ?
C32B C33 H33E 109.5 . . ?
H33D C33 H33E 109.5 . . ?
C32B C33 H33F 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32B C34B H34D 109.5 . . ?
C32B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C32B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
N2 C35 C36 107.08(16) . . ?
N2 C35 C37 109.05(17) . . ?
C36 C35 C37 107.76(17) . . ?
N2 C35 H35 110.9 . . ?
C36 C35 H35 110.9 . . ?
C37 C35 H35 110.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C5 C1 C2 C3 3.8(2) . . . . ?
C6 C1 C2 C3 -139.52(18) . . . . ?
Ti1 C1 C2 C3 -68.18(14) . . . . ?
C5 C1 C2 Ti1 71.94(12) . . . . ?
C6 C1 C2 Ti1 -71.33(17) . . . . ?
C1 C2 C3 C4 -2.1(2) . . . . ?
Ti1 C2 C3 C4 -62.43(14) . . . . ?
C1 C2 C3 Ti1 60.37(12) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
Ti1 C3 C4 C5 -58.76(13) . . . . ?
C2 C3 C4 Ti1 58.18(13) . . . . ?
C3 C4 C5 C1 3.0(2) . . . . ?
Ti1 C4 C5 C1 -59.29(12) . . . . ?
C3 C4 C5 Ti1 62.30(13) . . . . ?
C6 C1 C5 C4 139.46(18) . . . . ?
C2 C1 C5 C4 -4.1(2) . . . . ?
Ti1 C1 C5 C4 67.01(13) . . . . ?
C6 C1 C5 Ti1 72.45(16) . . . . ?
C2 C1 C5 Ti1 -71.13(12) . . . . ?
C5 C1 C6 C11 -175.38(17) . . . . ?
C2 C1 C6 C11 -38.1(3) . . . . ?
Ti1 C1 C6 C11 -105.91(16) . . . . ?
C5 C1 C6 C7 44.9(3) . . . . ?
C2 C1 C6 C7 -177.80(17) . . . . ?
Ti1 C1 C6 C7 114.36(16) . . . . ?
C5 C1 C6 Ti1 -69.47(16) . . . . ?
C2 C1 C6 Ti1 67.84(16) . . . . ?
C1 C6 C7 C8 -158.92(17) . . . . ?
C11 C6 C7 C8 57.6(2) . . . . ?
Ti1 C6 C7 C8 -85.73(18) . . . . ?
C1 C6 C7 C12 82.7(2) . . . . ?
C11 C6 C7 C12 -60.8(2) . . . . ?
Ti1 C6 C7 C12 155.85(13) . . . . ?
C6 C7 C8 C9 -58.4(2) . . . . ?
C12 C7 C8 C9 59.5(2) . . . . ?
C7 C8 C9 C13 -60.5(2) . . . . ?
C7 C8 C9 C10 59.6(2) . . . . ?
C8 C9 C10 C11 -61.1(2) . . . . ?
C13 C9 C10 C11 59.1(2) . . . . ?
C1 C6 C11 C10 159.39(18) . . . . ?
C7 C6 C11 C10 -58.0(2) . . . . ?
Ti1 C6 C11 C10 87.86(17) . . . . ?
C1 C6 C11 C14 -81.2(2) . . . . ?
C7 C6 C11 C14 61.3(2) . . . . ?
Ti1 C6 C11 C14 -152.75(13) . . . . ?
C9 C10 C11 C6 60.3(2) . . . . ?
C9 C10 C11 C14 -59.2(2) . . . . ?
C6 C7 C12 C15 60.3(2) . . . . ?
C8 C7 C12 C15 -59.4(2) . . . . ?
C8 C9 C13 C15 60.1(2) . . . . ?
C10 C9 C13 C15 -59.4(2) . . . . ?
C6 C11 C14 C15 -59.5(2) . . . . ?
C10 C11 C14 C15 59.9(2) . . . . ?
C7 C12 C15 C13 59.5(2) . . . . ?
C7 C12 C15 C14 -60.0(2) . . . . ?
C9 C13 C15 C12 -59.2(2) . . . . ?
C9 C13 C15 C14 60.4(2) . . . . ?
C11 C14 C15 C12 58.7(2) . . . . ?
C11 C14 C15 C13 -60.7(2) . . . . ?
C20 C16 C17 C18 -1.2(2) . . . . ?
C21 C16 C17 C18 -173.90(16) . . . . ?
Ti1 C16 C17 C18 -64.84(12) . . . . ?
C20 C16 C17 Ti1 63.67(12) . . . . ?
C21 C16 C17 Ti1 -109.06(16) . . . . ?
C16 C17 C18 C19 -0.3(2) . . . . ?
Ti1 C17 C18 C19 -64.33(13) . . . . ?
C16 C17 C18 Ti1 64.04(12) . . . . ?
C17 C18 C19 C20 1.7(2) . . . . ?
Ti1 C18 C19 C20 -62.36(12) . . . . ?
C17 C18 C19 Ti1 64.04(12) . . . . ?
C18 C19 C20 C16 -2.4(2) . . . . ?
Ti1 C19 C20 C16 -66.45(12) . . . . ?
C18 C19 C20 Ti1 64.05(13) . . . . ?
C17 C16 C20 C19 2.2(2) . . . . ?
C21 C16 C20 C19 174.42(17) . . . . ?
Ti1 C16 C20 C19 67.17(13) . . . . ?
C17 C16 C20 Ti1 -64.98(12) . . . . ?
C21 C16 C20 Ti1 107.24(18) . . . . ?
C17 C16 C21 C22 -173.91(15) . . . . ?
C20 C16 C21 C22 15.0(3) . . . . ?
Ti1 C16 C21 C22 100.33(15) . . . . ?
C17 C16 C21 C31 63.8(2) . . . . ?
C20 C16 C21 C31 -107.3(2) . . . . ?
Ti1 C16 C21 C31 -22.01(16) . . . . ?
C17 C16 C21 C26 -55.9(2) . . . . ?
C20 C16 C21 C26 133.01(19) . . . . ?
Ti1 C16 C21 C26 -141.66(13) . . . . ?
C16 C21 C22 C27 59.72(18) . . . . ?
C31 C21 C22 C27 174.11(14) . . . . ?
C26 C21 C22 C27 -60.74(17) . . . . ?
C16 C21 C22 C23 178.43(14) . . . . ?
C31 C21 C22 C23 -67.18(19) . . . . ?
C26 C21 C22 C23 57.97(18) . . . . ?
C27 C22 C23 C24 58.6(2) . . . . ?
C21 C22 C23 C24 -62.3(2) . . . . ?
C22 C23 C24 C25 60.9(2) . . . . ?
C22 C23 C24 C28 -59.1(2) . . . . ?
C28 C24 C25 C26 62.36(19) . . . . ?
C23 C24 C25 C26 -58.5(2) . . . . ?
C24 C25 C26 C29 -61.04(19) . . . . ?
C24 C25 C26 C21 59.3(2) . . . . ?
C16 C21 C26 C29 -59.51(19) . . . . ?
C22 C21 C26 C29 61.86(17) . . . . ?
C31 C21 C26 C29 -171.93(14) . . . . ?
C16 C21 C26 C25 -178.87(16) . . . . ?
C22 C21 C26 C25 -57.50(19) . . . . ?
C31 C21 C26 C25 68.7(2) . . . . ?
C23 C22 C27 C30 -61.13(18) . . . . ?
C21 C22 C27 C30 59.55(18) . . . . ?
C25 C24 C28 C30 -60.39(19) . . . . ?
C23 C24 C28 C30 59.1(2) . . . . ?
C25 C26 C29 C30 59.80(18) . . . . ?
C21 C26 C29 C30 -62.90(18) . . . . ?
C26 C29 C30 C28 -59.87(19) . . . . ?
C26 C29 C30 C27 59.19(19) . . . . ?
C24 C28 C30 C29 59.04(19) . . . . ?
C24 C28 C30 C27 -60.3(2) . . . . ?
C22 C27 C30 C29 -56.91(19) . . . . ?
C22 C27 C30 C28 62.9(2) . . . . ?
C35 N2 C31 N1 -3.4(3) . . . . ?
C35 N2 C31 C21 168.44(17) . . . . ?
C32 N1 C31 N2 -66.5(3) . . . . ?
C32B N1 C31 N2 -62.9(6) . . . . ?
Ti1 N1 C31 N2 119.84(19) . . . . ?
C32 N1 C31 C21 121.4(2) . . . . ?
C32B N1 C31 C21 125.0(6) . . . . ?
Ti1 N1 C31 C21 -52.22(18) . . . . ?
C16 C21 C31 N2 -128.19(17) . . . . ?
C22 C21 C31 N2 111.38(18) . . . . ?
C26 C21 C31 N2 -10.3(2) . . . . ?
C16 C21 C31 N1 44.95(18) . . . . ?
C22 C21 C31 N1 -75.48(18) . . . . ?
C26 C21 C31 N1 162.89(15) . . . . ?
C31 N1 C32 C33 94.3(3) . . . . ?
Ti1 N1 C32 C33 -92.8(3) . . . . ?
C31 N1 C32 C34 -36.1(4) . . . . ?
Ti1 N1 C32 C34 136.8(2) . . . . ?
C31 N1 C32B C34B -107.7(9) . . . . ?
Ti1 N1 C32B C34B 68.2(14) . . . . ?
C31 N1 C32B C33 121.2(8) . . . . ?
Ti1 N1 C32B C33 -62.9(14) . . . . ?
C31 N2 C35 C36 -130.5(2) . . . . ?
C31 N2 C35 C37 113.2(2) . . . . ?

_refine_diff_density_max         0.365
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 2402667'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-12-10 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(C22H22ClN)(C22H32N2)
_chemical_formula_sum            'C44 H54 Cl N3 Ti'
_chemical_formula_weight         708.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.1467(8)
_cell_length_b                   18.2623(17)
_cell_length_c                   21.447(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.118(4)
_cell_angle_gamma                90
_cell_volume                     3580.0(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9849
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      33.36

_exptl_crystal_description       rod
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.350
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9538
_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                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            130934
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.465
_diffrn_reflns_theta_max         33.724
_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             14286
_reflns_number_gt                12596
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_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+1.7500P] 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         14286
_refine_ls_number_parameters     446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.0984
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.118
_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 0.20984(2) 0.36482(2) 0.38889(2) 0.01015(4) Uani 1 1 d . . . . .
Cl1 Cl 0.89768(4) 0.34757(2) 0.13885(2) 0.02716(7) Uani 1 1 d . . . . .
N1 N 0.33805(10) 0.37509(5) 0.31665(4) 0.01280(15) Uani 1 1 d . . . . .
N2 N 0.34481(10) 0.32024(5) 0.45698(4) 0.01233(15) Uani 1 1 d . . . . .
N3 N 0.24102(10) 0.26595(5) 0.55004(4) 0.01374(16) Uani 1 1 d . . . . .
C1 C 0.21492(11) 0.49127(5) 0.35559(5) 0.01182(16) Uani 1 1 d . . . . .
C2 C 0.29418(12) 0.48781(6) 0.41415(5) 0.01397(18) Uani 1 1 d . . . . .
H2 H 0.395489 0.497873 0.420703 0.017 Uiso 1 1 calc R U . . .
C3 C 0.19746(13) 0.46704(6) 0.46057(5) 0.01656(19) Uani 1 1 d . . . . .
H3 H 0.221767 0.461677 0.503776 0.020 Uiso 1 1 calc R U . . .
C4 C 0.05862(13) 0.45561(6) 0.43185(5) 0.01618(19) Uani 1 1 d . . . . .
H4 H -0.027002 0.440378 0.452004 0.019 Uiso 1 1 calc R U . . .
C5 C 0.06961(12) 0.47103(6) 0.36703(5) 0.01367(17) Uani 1 1 d . . . . .
H5 H -0.008213 0.468143 0.336543 0.016 Uiso 1 1 calc R U . . .
C6 C 0.28636(11) 0.50441(5) 0.29347(4) 0.01090(16) Uani 1 1 d . . . . .
C7 C 0.17085(11) 0.51399(6) 0.23859(5) 0.01205(17) Uani 1 1 d . . . . .
H7 H 0.112022 0.468062 0.233698 0.014 Uiso 1 1 calc R U . . .
C8 C 0.24664(12) 0.53055(6) 0.17703(5) 0.01424(18) Uani 1 1 d . . . . .
H8A H 0.314375 0.490138 0.167444 0.017 Uiso 1 1 calc R U . . .
H8B H 0.172254 0.534104 0.142439 0.017 Uiso 1 1 calc R U . . .
C9 C 0.33217(12) 0.60284(6) 0.18261(5) 0.01549(18) Uani 1 1 d . . . . .
H9 H 0.380794 0.612950 0.142504 0.019 Uiso 1 1 calc R U . . .
C10 C 0.44862(12) 0.59557(6) 0.23542(5) 0.01517(18) Uani 1 1 d . . . . .
H10A H 0.503520 0.642096 0.240000 0.018 Uiso 1 1 calc R U . . .
H10B H 0.518675 0.556467 0.225103 0.018 Uiso 1 1 calc R U . . .
C11 C 0.37649(11) 0.57703(6) 0.29722(5) 0.01264(17) Uani 1 1 d . . . . .
H11 H 0.453712 0.572958 0.331286 0.015 Uiso 1 1 calc R U . . .
C12 C 0.06748(12) 0.57893(6) 0.25088(5) 0.01448(18) Uani 1 1 d . . . . .
H12A H -0.004309 0.584140 0.215468 0.017 Uiso 1 1 calc R U . . .
H12B H 0.012949 0.569357 0.289059 0.017 Uiso 1 1 calc R U . . .
C13 C 0.23051(13) 0.66666(6) 0.19763(5) 0.01710(19) Uani 1 1 d . . . . .
H13A H 0.155943 0.673068 0.163428 0.021 Uiso 1 1 calc R U . . .
H13B H 0.287627 0.712553 0.201852 0.021 Uiso 1 1 calc R U . . .
C14 C 0.27183(12) 0.64048(6) 0.31208(5) 0.01485(18) Uani 1 1 d . . . . .
H14A H 0.223092 0.630102 0.351577 0.018 Uiso 1 1 calc R U . . .
H14B H 0.328347 0.686414 0.317519 0.018 Uiso 1 1 calc R U . . .
C15 C 0.15565(13) 0.64994(6) 0.25888(5) 0.01540(18) Uani 1 1 d . . . . .
H15 H 0.088467 0.691088 0.269079 0.018 Uiso 1 1 calc R U . . .
C16 C 0.37468(11) 0.43142(6) 0.28613(4) 0.01141(16) Uani 1 1 d . . . . .
C17 C 0.50433(11) 0.41927(6) 0.24570(5) 0.01224(17) Uani 1 1 d . . . . .
C18 C 0.48795(12) 0.37275(6) 0.19404(5) 0.01601(19) Uani 1 1 d . . . . .
H18 H 0.393209 0.355419 0.181874 0.019 Uiso 1 1 calc R U . . .
C19 C 0.60727(14) 0.35141(6) 0.16018(6) 0.0188(2) Uani 1 1 d . . . . .
H19 H 0.594470 0.320592 0.124710 0.023 Uiso 1 1 calc R U . . .
C20 C 0.74589(13) 0.37596(6) 0.17915(5) 0.0173(2) Uani 1 1 d . . . . .
C21 C 0.76519(12) 0.42270(7) 0.22962(6) 0.0186(2) Uani 1 1 d . . . . .
H21 H 0.860129 0.439989 0.241518 0.022 Uiso 1 1 calc R U . . .
C22 C 0.64431(12) 0.44419(6) 0.26285(5) 0.01612(19) Uani 1 1 d . . . . .
H22 H 0.657364 0.476155 0.297558 0.019 Uiso 1 1 calc R U . . .
C23 C 0.13954(11) 0.23959(5) 0.40079(5) 0.01151(16) Uani 1 1 d . . . . .
C24 C 0.17496(12) 0.25089(6) 0.33771(5) 0.01349(17) Uani 1 1 d . . . . .
H24 H 0.254707 0.229187 0.317394 0.016 Uiso 1 1 calc R U . . .
C25 C 0.07159(12) 0.29992(6) 0.31004(5) 0.01557(18) Uani 1 1 d . . . . .
H25 H 0.069992 0.316835 0.268127 0.019 Uiso 1 1 calc R U . . .
C26 C -0.02841(12) 0.31916(6) 0.35567(5) 0.01584(19) Uani 1 1 d . . . . .
H26 H -0.110458 0.350608 0.349684 0.019 Uiso 1 1 calc R U . . .
C27 C 0.01447(11) 0.28359(6) 0.41184(5) 0.01367(17) Uani 1 1 d . . . . .
H27 H -0.032183 0.288198 0.450491 0.016 Uiso 1 1 calc R U . . .
C28 C 0.22490(11) 0.19963(5) 0.45228(4) 0.01082(16) Uani 1 1 d . . . . .
C29 C 0.12270(11) 0.14640(6) 0.48692(5) 0.01277(17) Uani 1 1 d . . . . .
H29 H 0.040277 0.174686 0.504599 0.015 Uiso 1 1 calc R U . . .
C30 C 0.20468(12) 0.10420(6) 0.53971(5) 0.01523(18) Uani 1 1 d . . . . .
H30A H 0.243147 0.139095 0.571607 0.018 Uiso 1 1 calc R U . . .
H30B H 0.136404 0.070397 0.559970 0.018 Uiso 1 1 calc R U . . .
C31 C 0.33127(12) 0.06062(6) 0.51321(5) 0.01556(18) Uani 1 1 d . . . . .
H31 H 0.386347 0.034929 0.547907 0.019 Uiso 1 1 calc R U . . .
C32 C 0.43385(12) 0.11439(6) 0.48099(5) 0.01472(18) Uani 1 1 d . . . . .
H32A H 0.518410 0.087349 0.464947 0.018 Uiso 1 1 calc R U . . .
H32B H 0.471450 0.150966 0.511653 0.018 Uiso 1 1 calc R U . . .
C33 C 0.35180(11) 0.15379(6) 0.42664(5) 0.01244(17) Uani 1 1 d . . . . .
H33 H 0.420793 0.186623 0.404759 0.015 Uiso 1 1 calc R U . . .
C34 C 0.06106(12) 0.08985(6) 0.43975(5) 0.01551(18) Uani 1 1 d . . . . .
H34A H -0.008498 0.057173 0.460509 0.019 Uiso 1 1 calc R U . . .
H34B H 0.007331 0.115406 0.405241 0.019 Uiso 1 1 calc R U . . .
C35 C 0.27015(13) 0.00401(6) 0.46611(5) 0.0176(2) Uani 1 1 d . . . . .
H35A H 0.351335 -0.024434 0.448762 0.021 Uiso 1 1 calc R U . . .
H35B H 0.204446 -0.030431 0.487129 0.021 Uiso 1 1 calc R U . . .
C36 C 0.29225(12) 0.09453(6) 0.38103(5) 0.01489(18) Uani 1 1 d . . . . .
H36A H 0.241973 0.118253 0.344688 0.018 Uiso 1 1 calc R U . . .
H36B H 0.374587 0.065267 0.365633 0.018 Uiso 1 1 calc R U . . .
C37 C 0.18530(12) 0.04419(6) 0.41342(5) 0.01566(18) Uani 1 1 d . . . . .
H37 H 0.143808 0.007766 0.382775 0.019 Uiso 1 1 calc R U . . .
C38 C 0.27720(11) 0.26539(6) 0.49291(5) 0.01174(16) Uani 1 1 d . . . . .
C39 C 0.48304(12) 0.35376(6) 0.48214(5) 0.01528(18) Uani 1 1 d . . . . .
H39 H 0.459435 0.401809 0.501740 0.018 Uiso 1 1 calc R U . . .
C40 C 0.58655(13) 0.36744(7) 0.42884(6) 0.0211(2) Uani 1 1 d . . . . .
H40A H 0.612073 0.320635 0.409725 0.032 Uiso 1 1 calc R U . . .
H40B H 0.675678 0.391472 0.445291 0.032 Uiso 1 1 calc R U . . .
H40C H 0.538129 0.398978 0.397401 0.032 Uiso 1 1 calc R U . . .
C41 C 0.56739(14) 0.30672(7) 0.53036(6) 0.0215(2) Uani 1 1 d . . . . .
H41A H 0.505892 0.297552 0.566000 0.032 Uiso 1 1 calc R U . . .
H41B H 0.656445 0.332517 0.544614 0.032 Uiso 1 1 calc R U . . .
H41C H 0.593824 0.259996 0.511343 0.032 Uiso 1 1 calc R U . . .
C42 C 0.24083(13) 0.33147(6) 0.58876(5) 0.01660(19) Uani 1 1 d . . . . .
H42 H 0.308171 0.369381 0.572262 0.020 Uiso 1 1 calc R U . . .
C43 C 0.28646(16) 0.31082(7) 0.65588(5) 0.0232(2) Uani 1 1 d . . . . .
H43A H 0.221745 0.272244 0.670617 0.035 Uiso 1 1 calc R U . . .
H43B H 0.279216 0.353957 0.682776 0.035 Uiso 1 1 calc R U . . .
H43C H 0.387620 0.293048 0.657218 0.035 Uiso 1 1 calc R U . . .
C44 C 0.08318(15) 0.35928(7) 0.58680(6) 0.0233(2) Uani 1 1 d . . . . .
H44A H 0.051631 0.369405 0.543493 0.035 Uiso 1 1 calc R U . . .
H44B H 0.077433 0.404299 0.611459 0.035 Uiso 1 1 calc R U . . .
H44C H 0.019352 0.321967 0.604198 0.035 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 N1 1.9861(9) . ?
Ti1 N2 2.0461(9) . ?
Ti1 C5 2.3628(11) . ?
Ti1 C4 2.3677(11) . ?
Ti1 C24 2.3685(11) . ?
Ti1 C27 2.3878(11) . ?
Ti1 C25 2.3886(11) . ?
Ti1 C23 2.3919(10) . ?
Ti1 C26 2.4160(11) . ?
Ti1 C1 2.4181(10) . ?
Ti1 C3 2.4236(11) . ?
Ti1 C2 2.4296(11) . ?
Cl1 C20 1.7412(11) . ?
N1 C16 1.2709(13) . ?
N2 C38 1.4194(13) . ?
N2 C39 1.4880(14) . ?
N3 C38 1.2809(13) . ?
N3 C42 1.4566(14) . ?
C1 C5 1.4098(15) . ?
C1 C2 1.4281(15) . ?
C1 C6 1.5245(14) . ?
C2 C3 1.4082(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.4063(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.4257(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.5621(14) . ?
C6 C11 1.5622(14) . ?
C6 C16 1.5695(14) . ?
C7 C8 1.5437(14) . ?
C7 C12 1.5453(15) . ?
C7 H7 1.0000 . ?
C8 C9 1.5369(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5316(15) . ?
C9 C13 1.5327(16) . ?
C9 H9 1.0000 . ?
C10 C11 1.5398(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.5437(15) . ?
C11 H11 1.0000 . ?
C12 C15 1.5335(16) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.5343(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5399(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C16 C17 1.5110(14) . ?
C17 C22 1.3954(15) . ?
C17 C18 1.3998(15) . ?
C18 C19 1.3888(15) . ?
C18 H18 0.9500 . ?
C19 C20 1.3915(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.3847(17) . ?
C21 C22 1.3938(15) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.4178(14) . ?
C23 C27 1.4249(14) . ?
C23 C28 1.5158(14) . ?
C24 C25 1.4166(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.4086(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.4114(15) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.5483(14) . ?
C28 C38 1.5491(14) . ?
C28 C29 1.5563(14) . ?
C29 C34 1.5381(15) . ?
C29 C30 1.5411(15) . ?
C29 H29 1.0000 . ?
C30 C31 1.5316(15) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C35 1.5363(16) . ?
C31 C32 1.5394(16) . ?
C31 H31 1.0000 . ?
C32 C33 1.5412(15) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C36 1.5446(15) . ?
C33 H33 1.0000 . ?
C34 C37 1.5340(16) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.5339(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.5279(16) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
C39 C41 1.5309(16) . ?
C39 C40 1.5315(16) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.5279(18) . ?
C42 C43 1.5311(16) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 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
N1 Ti1 N2 103.67(4) . . ?
N1 Ti1 C5 95.71(4) . . ?
N2 Ti1 C5 140.99(4) . . ?
N1 Ti1 C4 127.42(4) . . ?
N2 Ti1 C4 110.28(4) . . ?
C5 Ti1 C4 35.08(4) . . ?
N1 Ti1 C24 78.16(4) . . ?
N2 Ti1 C24 92.78(4) . . ?
C5 Ti1 C24 124.50(4) . . ?
C4 Ti1 C24 136.46(4) . . ?
N1 Ti1 C27 133.43(4) . . ?
N2 Ti1 C27 92.41(4) . . ?
C5 Ti1 C27 98.40(4) . . ?
C4 Ti1 C27 84.40(4) . . ?
C24 Ti1 C27 57.36(4) . . ?
N1 Ti1 C25 78.87(4) . . ?
N2 Ti1 C25 126.70(4) . . ?
C5 Ti1 C25 89.86(4) . . ?
C4 Ti1 C25 108.75(4) . . ?
C24 Ti1 C25 34.65(4) . . ?
C27 Ti1 C25 57.11(4) . . ?
N1 Ti1 C23 110.02(4) . . ?
N2 Ti1 C23 72.59(4) . . ?
C5 Ti1 C23 131.30(4) . . ?
C4 Ti1 C23 117.70(4) . . ?
C24 Ti1 C23 34.65(3) . . ?
C27 Ti1 C23 34.69(3) . . ?
C25 Ti1 C23 57.57(4) . . ?
N1 Ti1 C26 110.78(4) . . ?
N2 Ti1 C26 125.94(4) . . ?
C5 Ti1 C26 75.39(4) . . ?
C4 Ti1 C26 79.80(4) . . ?
C24 Ti1 C26 57.01(4) . . ?
C27 Ti1 C26 34.17(4) . . ?
C25 Ti1 C26 34.09(4) . . ?
C23 Ti1 C26 57.20(4) . . ?
N1 Ti1 C1 70.19(4) . . ?
N2 Ti1 C1 124.97(4) . . ?
C5 Ti1 C1 34.27(4) . . ?
C4 Ti1 C1 57.59(4) . . ?
C24 Ti1 C1 134.90(4) . . ?
C27 Ti1 C1 132.60(4) . . ?
C25 Ti1 C1 106.28(4) . . ?
C23 Ti1 C1 162.33(4) . . ?
C26 Ti1 C1 105.64(4) . . ?
N1 Ti1 C3 117.70(4) . . ?
N2 Ti1 C3 83.96(4) . . ?
C5 Ti1 C3 57.03(4) . . ?
C4 Ti1 C3 34.11(4) . . ?
C24 Ti1 C3 164.14(4) . . ?
C27 Ti1 C3 107.15(4) . . ?
C25 Ti1 C3 142.69(4) . . ?
C23 Ti1 C3 130.52(4) . . ?
C26 Ti1 C3 112.96(4) . . ?
C1 Ti1 C3 56.88(4) . . ?
N1 Ti1 C2 83.96(4) . . ?
N2 Ti1 C2 91.74(4) . . ?
C5 Ti1 C2 56.69(4) . . ?
C4 Ti1 C2 56.70(4) . . ?
C24 Ti1 C2 162.12(4) . . ?
C27 Ti1 C2 139.67(4) . . ?
C25 Ti1 C2 140.54(4) . . ?
C23 Ti1 C2 160.83(3) . . ?
C26 Ti1 C2 131.33(4) . . ?
C1 Ti1 C2 34.27(3) . . ?
C3 Ti1 C2 33.73(4) . . ?
C16 N1 Ti1 130.75(8) . . ?
C38 N2 C39 118.35(8) . . ?
C38 N2 Ti1 113.88(7) . . ?
C39 N2 Ti1 125.26(7) . . ?
C38 N3 C42 123.90(9) . . ?
C5 C1 C2 106.66(9) . . ?
C5 C1 C6 129.09(9) . . ?
C2 C1 C6 123.74(9) . . ?
C5 C1 Ti1 70.71(6) . . ?
C2 C1 Ti1 73.31(6) . . ?
C6 C1 Ti1 114.95(6) . . ?
C3 C2 C1 108.77(10) . . ?
C3 C2 Ti1 72.90(6) . . ?
C1 C2 Ti1 72.43(6) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Ti1 C2 H2 120.8 . . ?
C4 C3 C2 108.13(9) . . ?
C4 C3 Ti1 70.76(6) . . ?
C2 C3 Ti1 73.36(6) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Ti1 C3 H3 121.6 . . ?
C3 C4 C5 107.62(10) . . ?
C3 C4 Ti1 75.13(6) . . ?
C5 C4 Ti1 72.27(6) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
Ti1 C4 H4 118.4 . . ?
C1 C5 C4 108.80(10) . . ?
C1 C5 Ti1 75.01(6) . . ?
C4 C5 Ti1 72.64(6) . . ?
C1 C5 H5 125.6 . . ?
C4 C5 H5 125.6 . . ?
Ti1 C5 H5 118.6 . . ?
C1 C6 C7 112.10(8) . . ?
C1 C6 C11 109.33(8) . . ?
C7 C6 C11 106.54(8) . . ?
C1 C6 C16 101.12(8) . . ?
C7 C6 C16 110.85(8) . . ?
C11 C6 C16 116.97(8) . . ?
C8 C7 C12 107.01(8) . . ?
C8 C7 C6 110.72(8) . . ?
C12 C7 C6 111.02(8) . . ?
C8 C7 H7 109.4 . . ?
C12 C7 H7 109.4 . . ?
C6 C7 H7 109.4 . . ?
C9 C8 C7 110.18(8) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C13 108.73(9) . . ?
C10 C9 C8 108.74(9) . . ?
C13 C9 C8 111.01(9) . . ?
C10 C9 H9 109.4 . . ?
C13 C9 H9 109.4 . . ?
C8 C9 H9 109.4 . . ?
C9 C10 C11 110.32(9) . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
C11 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C14 107.54(8) . . ?
C10 C11 C6 112.61(8) . . ?
C14 C11 C6 108.53(8) . . ?
C10 C11 H11 109.4 . . ?
C14 C11 H11 109.4 . . ?
C6 C11 H11 109.4 . . ?
C15 C12 C7 110.21(9) . . ?
C15 C12 H12A 109.6 . . ?
C7 C12 H12A 109.6 . . ?
C15 C12 H12B 109.6 . . ?
C7 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C9 C13 C15 108.79(9) . . ?
C9 C13 H13A 109.9 . . ?
C15 C13 H13A 109.9 . . ?
C9 C13 H13B 109.9 . . ?
C15 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C11 110.34(8) . . ?
C15 C14 H14A 109.6 . . ?
C11 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C11 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C12 C15 C13 108.78(9) . . ?
C12 C15 C14 109.49(9) . . ?
C13 C15 C14 109.82(9) . . ?
C12 C15 H15 109.6 . . ?
C13 C15 H15 109.6 . . ?
C14 C15 H15 109.6 . . ?
N1 C16 C17 113.84(9) . . ?
N1 C16 C6 119.29(9) . . ?
C17 C16 C6 126.87(9) . . ?
C22 C17 C18 118.48(10) . . ?
C22 C17 C16 122.19(9) . . ?
C18 C17 C16 118.69(9) . . ?
C19 C18 C17 121.40(11) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C20 118.81(11) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C21 C20 C19 121.04(10) . . ?
C21 C20 Cl1 119.38(9) . . ?
C19 C20 Cl1 119.58(9) . . ?
C20 C21 C22 119.52(11) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C21 C22 C17 120.72(10) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C24 C23 C27 106.85(9) . . ?
C24 C23 C28 129.45(9) . . ?
C27 C23 C28 123.06(9) . . ?
C24 C23 Ti1 71.77(6) . . ?
C27 C23 Ti1 72.50(6) . . ?
C28 C23 Ti1 113.88(6) . . ?
C25 C24 C23 108.62(9) . . ?
C25 C24 Ti1 73.45(6) . . ?
C23 C24 Ti1 73.58(6) . . ?
C25 C24 H24 125.7 . . ?
C23 C24 H24 125.7 . . ?
Ti1 C24 H24 119.1 . . ?
C26 C25 C24 107.88(9) . . ?
C26 C25 Ti1 74.02(6) . . ?
C24 C25 Ti1 71.90(6) . . ?
C26 C25 H25 126.1 . . ?
C24 C25 H25 126.1 . . ?
Ti1 C25 H25 119.8 . . ?
C25 C26 C27 108.13(10) . . ?
C25 C26 Ti1 71.89(6) . . ?
C27 C26 Ti1 71.82(6) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 H26 125.9 . . ?
Ti1 C26 H26 122.0 . . ?
C26 C27 C23 108.49(9) . . ?
C26 C27 Ti1 74.01(6) . . ?
C23 C27 Ti1 72.81(6) . . ?
C26 C27 H27 125.8 . . ?
C23 C27 H27 125.8 . . ?
Ti1 C27 H27 119.2 . . ?
C23 C28 C33 111.99(8) . . ?
C23 C28 C38 100.17(8) . . ?
C33 C28 C38 113.51(8) . . ?
C23 C28 C29 110.25(8) . . ?
C33 C28 C29 107.65(8) . . ?
C38 C28 C29 113.21(8) . . ?
C34 C29 C30 107.70(9) . . ?
C34 C29 C28 108.50(8) . . ?
C30 C29 C28 112.24(9) . . ?
C34 C29 H29 109.4 . . ?
C30 C29 H29 109.4 . . ?
C28 C29 H29 109.4 . . ?
C31 C30 C29 109.96(8) . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C35 109.39(9) . . ?
C30 C31 C32 108.47(9) . . ?
C35 C31 C32 110.31(9) . . ?
C30 C31 H31 109.6 . . ?
C35 C31 H31 109.6 . . ?
C32 C31 H31 109.6 . . ?
C31 C32 C33 110.45(9) . . ?
C31 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C36 107.60(9) . . ?
C32 C33 C28 109.54(8) . . ?
C36 C33 C28 110.63(8) . . ?
C32 C33 H33 109.7 . . ?
C36 C33 H33 109.7 . . ?
C28 C33 H33 109.7 . . ?
C37 C34 C29 110.40(9) . . ?
C37 C34 H34A 109.6 . . ?
C29 C34 H34A 109.6 . . ?
C37 C34 H34B 109.6 . . ?
C29 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C37 C35 C31 108.93(9) . . ?
C37 C35 H35A 109.9 . . ?
C31 C35 H35A 109.9 . . ?
C37 C35 H35B 109.9 . . ?
C31 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 C33 110.50(8) . . ?
C37 C36 H36A 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C35 107.92(9) . . ?
C36 C37 C34 109.62(9) . . ?
C35 C37 C34 110.51(9) . . ?
C36 C37 H37 109.6 . . ?
C35 C37 H37 109.6 . . ?
C34 C37 H37 109.6 . . ?
N3 C38 N2 130.30(10) . . ?
N3 C38 C28 117.32(9) . . ?
N2 C38 C28 111.93(8) . . ?
N2 C39 C41 114.48(9) . . ?
N2 C39 C40 109.69(9) . . ?
C41 C39 C40 106.61(10) . . ?
N2 C39 H39 108.6 . . ?
C41 C39 H39 108.6 . . ?
C40 C39 H39 108.6 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C44 106.16(10) . . ?
N3 C42 C43 109.13(9) . . ?
C44 C42 C43 109.39(10) . . ?
N3 C42 H42 110.7 . . ?
C44 C42 H42 110.7 . . ?
C43 C42 H42 110.7 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 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
C5 C1 C2 C3 -1.04(12) . . . . ?
C6 C1 C2 C3 -173.54(9) . . . . ?
Ti1 C1 C2 C3 -64.32(8) . . . . ?
C5 C1 C2 Ti1 63.28(7) . . . . ?
C6 C1 C2 Ti1 -109.23(9) . . . . ?
C1 C2 C3 C4 1.37(12) . . . . ?
Ti1 C2 C3 C4 -62.64(8) . . . . ?
C1 C2 C3 Ti1 64.01(7) . . . . ?
C2 C3 C4 C5 -1.16(12) . . . . ?
Ti1 C3 C4 C5 -65.49(7) . . . . ?
C2 C3 C4 Ti1 64.32(8) . . . . ?
C2 C1 C5 C4 0.31(12) . . . . ?
C6 C1 C5 C4 172.28(10) . . . . ?
Ti1 C1 C5 C4 65.33(7) . . . . ?
C2 C1 C5 Ti1 -65.02(7) . . . . ?
C6 C1 C5 Ti1 106.95(10) . . . . ?
C3 C4 C5 C1 0.52(12) . . . . ?
Ti1 C4 C5 C1 -66.88(7) . . . . ?
C3 C4 C5 Ti1 67.40(8) . . . . ?
C5 C1 C6 C7 15.59(15) . . . . ?
C2 C1 C6 C7 -173.67(9) . . . . ?
Ti1 C1 C6 C7 100.35(8) . . . . ?
C5 C1 C6 C11 133.50(11) . . . . ?
C2 C1 C6 C11 -55.77(12) . . . . ?
Ti1 C1 C6 C11 -141.74(7) . . . . ?
C5 C1 C6 C16 -102.53(12) . . . . ?
C2 C1 C6 C16 68.20(11) . . . . ?
Ti1 C1 C6 C16 -17.77(9) . . . . ?
C1 C6 C7 C8 177.51(8) . . . . ?
C11 C6 C7 C8 57.96(10) . . . . ?
C16 C6 C7 C8 -70.31(10) . . . . ?
C1 C6 C7 C12 58.81(11) . . . . ?
C11 C6 C7 C12 -60.74(10) . . . . ?
C16 C6 C7 C12 170.98(8) . . . . ?
C12 C7 C8 C9 59.14(11) . . . . ?
C6 C7 C8 C9 -61.97(11) . . . . ?
C7 C8 C9 C10 60.45(11) . . . . ?
C7 C8 C9 C13 -59.12(11) . . . . ?
C13 C9 C10 C11 62.67(11) . . . . ?
C8 C9 C10 C11 -58.32(11) . . . . ?
C9 C10 C11 C14 -60.78(11) . . . . ?
C9 C10 C11 C6 58.73(12) . . . . ?
C1 C6 C11 C10 -178.25(8) . . . . ?
C7 C6 C11 C10 -56.91(11) . . . . ?
C16 C6 C11 C10 67.68(11) . . . . ?
C1 C6 C11 C14 -59.32(10) . . . . ?
C7 C6 C11 C14 62.02(10) . . . . ?
C16 C6 C11 C14 -173.38(8) . . . . ?
C8 C7 C12 C15 -61.96(11) . . . . ?
C6 C7 C12 C15 58.96(11) . . . . ?
C10 C9 C13 C15 -61.07(12) . . . . ?
C8 C9 C13 C15 58.51(11) . . . . ?
C10 C11 C14 C15 58.94(11) . . . . ?
C6 C11 C14 C15 -63.13(11) . . . . ?
C7 C12 C15 C13 63.26(11) . . . . ?
C7 C12 C15 C14 -56.76(11) . . . . ?
C9 C13 C15 C12 -59.88(12) . . . . ?
C9 C13 C15 C14 59.93(12) . . . . ?
C11 C14 C15 C12 59.68(11) . . . . ?
C11 C14 C15 C13 -59.70(11) . . . . ?
Ti1 N1 C16 C17 164.71(7) . . . . ?
Ti1 N1 C16 C6 -14.97(15) . . . . ?
C1 C6 C16 N1 20.50(12) . . . . ?
C7 C6 C16 N1 -98.53(11) . . . . ?
C11 C6 C16 N1 139.09(10) . . . . ?
C1 C6 C16 C17 -159.14(9) . . . . ?
C7 C6 C16 C17 81.83(12) . . . . ?
C11 C6 C16 C17 -40.55(13) . . . . ?
N1 C16 C17 C22 -102.66(12) . . . . ?
C6 C16 C17 C22 77.00(14) . . . . ?
N1 C16 C17 C18 68.04(13) . . . . ?
C6 C16 C17 C18 -112.30(12) . . . . ?
C22 C17 C18 C19 0.02(17) . . . . ?
C16 C17 C18 C19 -171.04(10) . . . . ?
C17 C18 C19 C20 1.25(17) . . . . ?
C18 C19 C20 C21 -2.01(18) . . . . ?
C18 C19 C20 Cl1 178.01(9) . . . . ?
C19 C20 C21 C22 1.47(18) . . . . ?
Cl1 C20 C21 C22 -178.55(9) . . . . ?
C20 C21 C22 C17 -0.16(17) . . . . ?
C18 C17 C22 C21 -0.57(16) . . . . ?
C16 C17 C22 C21 170.15(10) . . . . ?
C27 C23 C24 C25 -1.13(12) . . . . ?
C28 C23 C24 C25 -171.95(10) . . . . ?
Ti1 C23 C24 C25 -65.63(7) . . . . ?
C27 C23 C24 Ti1 64.50(7) . . . . ?
C28 C23 C24 Ti1 -106.32(10) . . . . ?
C23 C24 C25 C26 -0.10(12) . . . . ?
Ti1 C24 C25 C26 -65.81(8) . . . . ?
C23 C24 C25 Ti1 65.71(7) . . . . ?
C24 C25 C26 C27 1.31(12) . . . . ?
Ti1 C25 C26 C27 -63.10(8) . . . . ?
C24 C25 C26 Ti1 64.41(7) . . . . ?
C25 C26 C27 C23 -2.03(12) . . . . ?
Ti1 C26 C27 C23 -65.17(7) . . . . ?
C25 C26 C27 Ti1 63.14(8) . . . . ?
C24 C23 C27 C26 1.94(12) . . . . ?
C28 C23 C27 C26 173.49(9) . . . . ?
Ti1 C23 C27 C26 65.96(8) . . . . ?
C24 C23 C27 Ti1 -64.02(7) . . . . ?
C28 C23 C27 Ti1 107.53(9) . . . . ?
C24 C23 C28 C33 -12.61(15) . . . . ?
C27 C23 C28 C33 177.88(9) . . . . ?
Ti1 C23 C28 C33 -98.10(8) . . . . ?
C24 C23 C28 C38 108.02(11) . . . . ?
C27 C23 C28 C38 -61.48(12) . . . . ?
Ti1 C23 C28 C38 22.53(9) . . . . ?
C24 C23 C28 C29 -132.45(11) . . . . ?
C27 C23 C28 C29 58.05(12) . . . . ?
Ti1 C23 C28 C29 142.07(7) . . . . ?
C23 C28 C29 C34 60.94(10) . . . . ?
C33 C28 C29 C34 -61.49(10) . . . . ?
C38 C28 C29 C34 172.22(8) . . . . ?
C23 C28 C29 C30 179.83(8) . . . . ?
C33 C28 C29 C30 57.41(11) . . . . ?
C38 C28 C29 C30 -68.88(11) . . . . ?
C34 C29 C30 C31 61.09(11) . . . . ?
C28 C29 C30 C31 -58.28(11) . . . . ?
C29 C30 C31 C35 -62.08(11) . . . . ?
C29 C30 C31 C32 58.28(12) . . . . ?
C30 C31 C32 C33 -61.33(11) . . . . ?
C35 C31 C32 C33 58.46(11) . . . . ?
C31 C32 C33 C36 -57.88(11) . . . . ?
C31 C32 C33 C28 62.44(11) . . . . ?
C23 C28 C33 C32 -179.81(8) . . . . ?
C38 C28 C33 C32 67.65(11) . . . . ?
C29 C28 C33 C32 -58.46(10) . . . . ?
C23 C28 C33 C36 -61.35(11) . . . . ?
C38 C28 C33 C36 -173.89(8) . . . . ?
C29 C28 C33 C36 59.99(10) . . . . ?
C30 C29 C34 C37 -59.42(11) . . . . ?
C28 C29 C34 C37 62.30(11) . . . . ?
C30 C31 C35 C37 59.58(11) . . . . ?
C32 C31 C35 C37 -59.65(11) . . . . ?
C32 C33 C36 C37 61.31(11) . . . . ?
C28 C33 C36 C37 -58.31(11) . . . . ?
C33 C36 C37 C35 -63.61(11) . . . . ?
C33 C36 C37 C34 56.81(12) . . . . ?
C31 C35 C37 C36 61.51(11) . . . . ?
C31 C35 C37 C34 -58.34(12) . . . . ?
C29 C34 C37 C36 -59.56(11) . . . . ?
C29 C34 C37 C35 59.26(11) . . . . ?
C42 N3 C38 N2 11.10(18) . . . . ?
C42 N3 C38 C28 -160.42(10) . . . . ?
C39 N2 C38 N3 52.23(16) . . . . ?
Ti1 N2 C38 N3 -110.77(11) . . . . ?
C39 N2 C38 C28 -135.89(9) . . . . ?
Ti1 N2 C38 C28 61.11(9) . . . . ?
C23 C28 C38 N3 122.32(10) . . . . ?
C33 C28 C38 N3 -118.15(10) . . . . ?
C29 C28 C38 N3 4.96(13) . . . . ?
C23 C28 C38 N2 -50.72(10) . . . . ?
C33 C28 C38 N2 68.81(11) . . . . ?
C29 C28 C38 N2 -168.08(8) . . . . ?
C38 N2 C39 C41 22.36(14) . . . . ?
Ti1 N2 C39 C41 -176.75(8) . . . . ?
C38 N2 C39 C40 142.13(10) . . . . ?
Ti1 N2 C39 C40 -56.99(12) . . . . ?
C38 N3 C42 C44 97.07(12) . . . . ?
C38 N3 C42 C43 -145.14(11) . . . . ?

_refine_diff_density_max         0.715
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.061



####################################################################### 
# 
# 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_3b
_database_code_depnum_ccdc_archive 'CCDC 2402665'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-12-10 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(C20H18)(C33H40N2) *0.5C6H14 *0.5C7H8'
_chemical_formula_sum            'C59.50 H69 N2 Ti'
_chemical_formula_weight         860.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 '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                   14.2560(5)
_cell_length_b                   16.1873(6)
_cell_length_c                   22.3006(8)
_cell_angle_alpha                106.082(2)
_cell_angle_beta                 101.057(2)
_cell_angle_gamma                91.973(3)
_cell_volume                     4832.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9194
_cell_measurement_theta_min      3.17
_cell_measurement_theta_max      66.59

_exptl_crystal_description       plate
_exptl_crystal_colour            'green orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_F_000             1848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    1.791
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8251
_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     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            90603
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.109
_diffrn_reflns_theta_max         66.595
_diffrn_reflns_theta_full        66.595
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             16999
_reflns_number_gt                13622
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_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+2.7000P] 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         16999
_refine_ls_number_parameters     1229
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1189
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.024
_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 0.44985(3) 0.04508(2) 0.17457(2) 0.02091(9) Uani 1 1 d . . . . .
N1 N 0.59422(12) 0.08544(10) 0.19813(8) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.72784(13) 0.17223(11) 0.26686(8) 0.0271(4) Uani 1 1 d . . . . .
C1 C 0.36309(14) 0.05302(13) 0.08496(9) 0.0222(4) Uani 1 1 d . . . . .
C2 C 0.31502(15) -0.01918(13) 0.09624(9) 0.0237(4) Uani 1 1 d . . . . .
H2 H 0.252841 -0.020666 0.105625 0.028 Uiso 1 1 calc R U . . .
C3 C 0.37443(15) -0.08692(13) 0.09120(9) 0.0251(4) Uani 1 1 d . . . . .
H3 H 0.360248 -0.141025 0.097920 0.030 Uiso 1 1 calc R U . . .
C4 C 0.45849(15) -0.06113(13) 0.07450(9) 0.0256(4) Uani 1 1 d . . . . .
H4 H 0.510891 -0.094816 0.067931 0.031 Uiso 1 1 calc R U . . .
C5 C 0.45182(15) 0.02279(13) 0.06921(9) 0.0232(4) Uani 1 1 d . . . . .
H5 H 0.498379 0.054749 0.057141 0.028 Uiso 1 1 calc R U . . .
C6 C 0.36042(15) 0.14136(13) 0.12055(9) 0.0236(4) Uani 1 1 d . . . . .
C7 C 0.42861(14) 0.20732(12) 0.11086(9) 0.0228(4) Uani 1 1 d . . . . .
C8 C 0.43226(15) 0.21185(13) 0.04990(10) 0.0257(4) Uani 1 1 d . . . . .
H8 H 0.389861 0.173674 0.014018 0.031 Uiso 1 1 calc R U . . .
C9 C 0.49669(16) 0.27110(13) 0.04047(10) 0.0278(4) Uani 1 1 d . . . . .
H9 H 0.498683 0.271680 -0.001749 0.033 Uiso 1 1 calc R U . . .
C10 C 0.55808(15) 0.32936(13) 0.09169(10) 0.0269(4) Uani 1 1 d . . . . .
C11 C 0.55369(15) 0.32586(13) 0.15278(10) 0.0275(4) Uani 1 1 d . . . . .
H11 H 0.594842 0.365232 0.188661 0.033 Uiso 1 1 calc R U . . .
C12 C 0.49057(15) 0.26616(13) 0.16226(10) 0.0262(4) Uani 1 1 d . . . . .
H12 H 0.489369 0.265188 0.204507 0.031 Uiso 1 1 calc R U . . .
C13 C 0.62895(18) 0.39408(15) 0.08245(12) 0.0366(5) Uani 1 1 d . . . . .
H13A H 0.694383 0.383748 0.100182 0.055 Uiso 1 1 calc R U . . .
H13B H 0.616280 0.452676 0.104399 0.055 Uiso 1 1 calc R U . . .
H13C H 0.622102 0.387742 0.036788 0.055 Uiso 1 1 calc R U . . .
C14 C 0.26927(15) 0.17334(13) 0.13731(10) 0.0247(4) Uani 1 1 d . . . . .
C15 C 0.26835(16) 0.24888(13) 0.18660(11) 0.0297(5) Uani 1 1 d . . . . .
H15 H 0.327406 0.281113 0.209873 0.036 Uiso 1 1 calc R U . . .
C16 C 0.18304(17) 0.27762(14) 0.20214(12) 0.0360(5) Uani 1 1 d . . . . .
H16 H 0.185043 0.328901 0.235981 0.043 Uiso 1 1 calc R U . . .
C17 C 0.09444(17) 0.23289(15) 0.16920(13) 0.0380(5) Uani 1 1 d . . . . .
C18 C 0.09459(17) 0.15963(15) 0.11880(12) 0.0364(5) Uani 1 1 d . . . . .
H18 H 0.035211 0.128819 0.094667 0.044 Uiso 1 1 calc R U . . .
C19 C 0.17963(16) 0.13047(14) 0.10294(11) 0.0300(5) Uani 1 1 d . . . . .
H19 H 0.177071 0.080368 0.068028 0.036 Uiso 1 1 calc R U . . .
C20 C 0.00200(19) 0.26212(17) 0.18810(16) 0.0523(7) Uani 1 1 d . . . . .
H20A H -0.041620 0.271285 0.151294 0.078 Uiso 1 1 calc R U . . .
H20B H 0.015841 0.316245 0.222847 0.078 Uiso 1 1 calc R U . . .
H20C H -0.028173 0.217777 0.202411 0.078 Uiso 1 1 calc R U . . .
C21 C 0.48962(15) 0.09111(13) 0.28509(9) 0.0229(4) Uani 1 1 d . . . . .
C22 C 0.47153(16) -0.00055(13) 0.26733(9) 0.0267(4) Uani 1 1 d . . . . .
H22 H 0.517368 -0.039869 0.274493 0.032 Uiso 1 1 calc R U . . .
C23 C 0.37459(16) -0.02265(14) 0.23753(9) 0.0286(5) Uani 1 1 d . . . . .
H23 H 0.343441 -0.079558 0.221104 0.034 Uiso 1 1 calc R U . . .
C24 C 0.33131(16) 0.05344(14) 0.23604(9) 0.0276(4) Uani 1 1 d . . . . .
H24 H 0.266049 0.056994 0.218110 0.033 Uiso 1 1 calc R U . . .
C25 C 0.40177(15) 0.12391(13) 0.26588(9) 0.0248(4) Uani 1 1 d . . . . .
H25 H 0.391826 0.183147 0.271979 0.030 Uiso 1 1 calc R U . . .
C26 C 0.58596(15) 0.14436(12) 0.31366(9) 0.0231(4) Uani 1 1 d . . . . .
C27 C 0.56410(15) 0.23841(13) 0.34223(9) 0.0233(4) Uani 1 1 d . . . . .
C28 C 0.50671(15) 0.25680(13) 0.38792(9) 0.0258(4) Uani 1 1 d . . . . .
H28 H 0.485572 0.211839 0.403351 0.031 Uiso 1 1 calc R U . . .
C29 C 0.48020(15) 0.33940(14) 0.41104(10) 0.0274(4) Uani 1 1 d . . . . .
H29 H 0.441639 0.349935 0.442233 0.033 Uiso 1 1 calc R U . . .
C30 C 0.50892(16) 0.40733(14) 0.38948(10) 0.0286(5) Uani 1 1 d . . . . .
C31 C 0.56424(16) 0.38855(13) 0.34330(10) 0.0281(5) Uani 1 1 d . . . . .
H31 H 0.584143 0.433274 0.327203 0.034 Uiso 1 1 calc R U . . .
C32 C 0.59114(15) 0.30617(13) 0.32013(9) 0.0249(4) Uani 1 1 d . . . . .
H32 H 0.628869 0.295727 0.288460 0.030 Uiso 1 1 calc R U . . .
C33 C 0.48164(19) 0.49749(14) 0.41475(11) 0.0364(5) Uani 1 1 d . . . . .
H33A H 0.528289 0.528102 0.453734 0.055 Uiso 1 1 calc R U . . .
H33B H 0.417556 0.494752 0.424388 0.055 Uiso 1 1 calc R U . . .
H33C H 0.481302 0.528317 0.382596 0.055 Uiso 1 1 calc R U . . .
C34 C 0.64595(15) 0.10540(13) 0.36344(10) 0.0254(4) Uani 1 1 d . . . . .
C35 C 0.66516(15) 0.14480(13) 0.42888(10) 0.0270(4) Uani 1 1 d . . . . .
H35 H 0.641912 0.199092 0.445052 0.032 Uiso 1 1 calc R U . . .
C36 C 0.71800(17) 0.10590(15) 0.47117(11) 0.0324(5) Uani 1 1 d . . . . .
H36 H 0.730161 0.134355 0.515677 0.039 Uiso 1 1 calc R U . . .
C37 C 0.75327(17) 0.02656(15) 0.44978(11) 0.0356(5) Uani 1 1 d . . . . .
C38 C 0.73529(17) -0.01226(15) 0.38401(11) 0.0360(5) Uani 1 1 d . . . . .
H38 H 0.759124 -0.066257 0.367809 0.043 Uiso 1 1 calc R U . . .
C39 C 0.68320(16) 0.02667(14) 0.34186(10) 0.0305(5) Uani 1 1 d . . . . .
H39 H 0.672692 -0.000962 0.297285 0.037 Uiso 1 1 calc R U . . .
C40 C 0.8103(2) -0.01536(18) 0.49558(13) 0.0504(7) Uani 1 1 d . . . . .
H40A H 0.878636 -0.007875 0.495066 0.076 Uiso 1 1 calc R U . . .
H40B H 0.788971 -0.077101 0.482730 0.076 Uiso 1 1 calc R U . . .
H40C H 0.800458 0.011610 0.538751 0.076 Uiso 1 1 calc R U . . .
C41 C 0.64281(15) 0.13688(12) 0.25909(9) 0.0234(4) Uani 1 1 d . . . . .
C42 C 0.65888(15) 0.06325(13) 0.15106(10) 0.0261(4) Uani 1 1 d . . . . .
H42 H 0.617450 0.022474 0.112021 0.031 Uiso 1 1 calc R U . . .
C43 C 0.74170(16) 0.01162(15) 0.17001(11) 0.0324(5) Uani 1 1 d . . . . .
H43A H 0.789376 0.049228 0.206516 0.039 Uiso 1 1 calc R U . . .
H43B H 0.717011 -0.036880 0.183383 0.039 Uiso 1 1 calc R U . . .
C44 C 0.78962(18) -0.02346(16) 0.11355(12) 0.0411(6) Uani 1 1 d . . . . .
H44A H 0.844344 -0.055211 0.126538 0.049 Uiso 1 1 calc R U . . .
H44B H 0.743036 -0.064385 0.078243 0.049 Uiso 1 1 calc R U . . .
C45 C 0.82529(18) 0.04967(18) 0.09048(12) 0.0449(6) Uani 1 1 d . . . . .
H45A H 0.853240 0.025299 0.052688 0.054 Uiso 1 1 calc R U . . .
H45B H 0.876343 0.087520 0.124466 0.054 Uiso 1 1 calc R U . . .
C46 C 0.74356(18) 0.10297(17) 0.07299(11) 0.0396(6) Uani 1 1 d . . . . .
H46A H 0.696302 0.066618 0.035626 0.048 Uiso 1 1 calc R U . . .
H46B H 0.769576 0.152011 0.060777 0.048 Uiso 1 1 calc R U . . .
C47 C 0.69292(16) 0.13771(15) 0.12827(10) 0.0304(5) Uani 1 1 d . . . . .
H47A H 0.737657 0.179922 0.163909 0.036 Uiso 1 1 calc R U . . .
H47B H 0.637236 0.167631 0.114074 0.036 Uiso 1 1 calc R U . . .
C48 C 0.78839(16) 0.22247(14) 0.32727(10) 0.0302(5) Uani 1 1 d . . . . .
H48 H 0.750016 0.235919 0.361341 0.036 Uiso 1 1 calc R U . . .
C49 C 0.83014(18) 0.30641(16) 0.31911(12) 0.0392(6) Uani 1 1 d . . . . .
H49A H 0.863867 0.292390 0.283160 0.047 Uiso 1 1 calc R U . . .
H49B H 0.777242 0.341454 0.308671 0.047 Uiso 1 1 calc R U . . .
C50 C 0.9004(2) 0.35894(18) 0.38001(13) 0.0507(7) Uani 1 1 d . . . . .
H50A H 0.927910 0.411477 0.372810 0.061 Uiso 1 1 calc R U . . .
H50B H 0.865385 0.377320 0.415087 0.061 Uiso 1 1 calc R U . . .
C51 C 0.9804(2) 0.3067(2) 0.39909(13) 0.0521(7) Uani 1 1 d . . . . .
H51A H 1.021953 0.340582 0.440107 0.063 Uiso 1 1 calc R U . . .
H51B H 1.020216 0.294254 0.366367 0.063 Uiso 1 1 calc R U . . .
C52 C 0.9408(2) 0.2225(2) 0.40602(13) 0.0526(7) Uani 1 1 d . . . . .
H52A H 0.907456 0.234998 0.442152 0.063 Uiso 1 1 calc R U . . .
H52B H 0.994513 0.187901 0.415735 0.063 Uiso 1 1 calc R U . . .
C53 C 0.87088(17) 0.17047(17) 0.34518(11) 0.0385(5) Uani 1 1 d . . . . .
H53A H 0.905481 0.153889 0.309772 0.046 Uiso 1 1 calc R U . . .
H53B H 0.844825 0.116880 0.351715 0.046 Uiso 1 1 calc R U . . .
Ti2 Ti 0.29155(3) 0.54339(2) 0.17226(2) 0.02320(9) Uani 1 1 d . . . . .
N3 N 0.16845(13) 0.57930(11) 0.20446(8) 0.0253(4) Uani 1 1 d . . . . .
N4 N 0.08687(14) 0.65320(13) 0.28094(8) 0.0343(4) Uani 1 1 d . . . . .
C54 C 0.30687(16) 0.53976(13) 0.07612(9) 0.0254(4) Uani 1 1 d . . . . .
C55 C 0.20799(16) 0.50890(13) 0.06830(9) 0.0267(4) Uani 1 1 d . . . . .
H55 H 0.154130 0.538735 0.057236 0.032 Uiso 1 1 calc R U . . .
C56 C 0.20368(17) 0.42789(13) 0.07958(10) 0.0302(5) Uani 1 1 d . . . . .
H56 H 0.146940 0.394386 0.078366 0.036 Uiso 1 1 calc R U . . .
C57 C 0.29776(17) 0.40507(13) 0.09294(10) 0.0310(5) Uani 1 1 d . . . . .
H57 H 0.315832 0.353645 0.102828 0.037 Uiso 1 1 calc R U . . .
C58 C 0.36086(17) 0.47147(13) 0.08920(9) 0.0281(5) Uani 1 1 d . . . . .
H58 H 0.428555 0.471031 0.094520 0.034 Uiso 1 1 calc R U . . .
C59 C 0.33690(16) 0.63090(13) 0.10603(9) 0.0265(4) Uani 1 1 d . . . . .
C60 C 0.43912(16) 0.66337(14) 0.11442(10) 0.0286(5) Uani 1 1 d . . . . .
C61 C 0.50268(17) 0.61470(15) 0.08132(11) 0.0328(5) Uani 1 1 d . . . . .
H61 H 0.479656 0.559442 0.052415 0.039 Uiso 1 1 calc R U . . .
C62 C 0.59760(18) 0.64441(16) 0.08933(13) 0.0411(6) Uani 1 1 d . . . . .
H62 H 0.638453 0.608740 0.066662 0.049 Uiso 1 1 calc R U . . .
C63 C 0.63435(19) 0.72542(17) 0.12989(16) 0.0531(7) Uani 1 1 d . . . . .
C64 C 0.57158(19) 0.77538(16) 0.16162(16) 0.0512(7) Uani 1 1 d . . . . .
H64 H 0.594426 0.831596 0.189006 0.061 Uiso 1 1 calc R U . . .
C65 C 0.47629(17) 0.74545(15) 0.15445(12) 0.0358(5) Uani 1 1 d . . . . .
H65 H 0.435707 0.781419 0.177159 0.043 Uiso 1 1 calc R U . . .
C66 C 0.7386(2) 0.7579(2) 0.1388(3) 0.0941(15) Uani 1 1 d . . . . .
H66A H 0.748340 0.819446 0.162257 0.141 Uiso 1 1 calc R U . . .
H66B H 0.755107 0.749397 0.096979 0.141 Uiso 1 1 calc R U . . .
H66C H 0.779704 0.725689 0.162983 0.141 Uiso 1 1 calc R U . . .
C67 C 0.26392(15) 0.69393(13) 0.09778(10) 0.0253(4) Uani 1 1 d . . . . .
C68 C 0.24265(15) 0.75696(13) 0.14919(10) 0.0267(4) Uani 1 1 d . . . . .
H68 H 0.274457 0.760065 0.191397 0.032 Uiso 1 1 calc R U . . .
C69 C 0.17620(16) 0.81491(13) 0.13986(10) 0.0292(5) Uani 1 1 d . . . . .
H69 H 0.164229 0.857503 0.175842 0.035 Uiso 1 1 calc R U . . .
C70 C 0.12640(16) 0.81250(14) 0.07915(11) 0.0313(5) Uani 1 1 d . . . . .
C71 C 0.14682(17) 0.74940(14) 0.02800(11) 0.0323(5) Uani 1 1 d . . . . .
H71 H 0.113878 0.745687 -0.014078 0.039 Uiso 1 1 calc R U . . .
C72 C 0.21398(16) 0.69184(14) 0.03688(10) 0.0290(5) Uani 1 1 d . . . . .
H72 H 0.226447 0.649896 0.000727 0.035 Uiso 1 1 calc R U . . .
C73 C 0.05278(19) 0.87461(17) 0.06886(13) 0.0447(6) Uani 1 1 d . . . . .
H73A H 0.068607 0.903630 0.038422 0.067 Uiso 1 1 calc R U . . .
H73B H 0.052794 0.917727 0.109579 0.067 Uiso 1 1 calc R U . . .
H73C H -0.010921 0.842854 0.051893 0.067 Uiso 1 1 calc R U . . .
C74 C 0.33735(15) 0.59509(13) 0.28247(9) 0.0249(4) Uani 1 1 d . . . . .
C75 C 0.40409(15) 0.63478(13) 0.25669(9) 0.0265(4) Uani 1 1 d . . . . .
H75 H 0.412627 0.694631 0.260562 0.032 Uiso 1 1 calc R U . . .
C76 C 0.45550(16) 0.57005(14) 0.22438(10) 0.0294(5) Uani 1 1 d . . . . .
H76 H 0.504299 0.578622 0.202491 0.035 Uiso 1 1 calc R U . . .
C77 C 0.42177(17) 0.49064(14) 0.23027(10) 0.0307(5) Uani 1 1 d . . . . .
H77 H 0.444414 0.436316 0.213336 0.037 Uiso 1 1 calc R U . . .
C78 C 0.34917(17) 0.50506(13) 0.26531(9) 0.0290(5) Uani 1 1 d . . . . .
H78 H 0.313846 0.462160 0.275833 0.035 Uiso 1 1 calc R U . . .
C79 C 0.26294(16) 0.64036(13) 0.31663(9) 0.0262(4) Uani 1 1 d . . . . .
C80 C 0.24865(16) 0.59782(14) 0.36907(10) 0.0273(4) Uani 1 1 d . . . . .
C81 C 0.20236(18) 0.51475(15) 0.35089(11) 0.0353(5) Uani 1 1 d . . . . .
H81 H 0.176648 0.487334 0.306919 0.042 Uiso 1 1 calc R U . . .
C82 C 0.19271(19) 0.47102(15) 0.39484(11) 0.0386(6) Uani 1 1 d . . . . .
H82 H 0.161518 0.414119 0.380472 0.046 Uiso 1 1 calc R U . . .
C83 C 0.22810(18) 0.50917(15) 0.46003(11) 0.0354(5) Uani 1 1 d . . . . .
C84 C 0.27064(16) 0.59330(15) 0.47886(10) 0.0308(5) Uani 1 1 d . . . . .
H84 H 0.293102 0.621815 0.523020 0.037 Uiso 1 1 calc R U . . .
C85 C 0.28106(16) 0.63676(14) 0.43428(10) 0.0282(4) Uani 1 1 d . . . . .
H85 H 0.310899 0.694162 0.448675 0.034 Uiso 1 1 calc R U . . .
C86 C 0.2201(2) 0.46166(18) 0.50847(13) 0.0500(7) Uani 1 1 d . . . . .
H86A H 0.265028 0.490599 0.548696 0.075 Uiso 1 1 calc R U . . .
H86B H 0.235654 0.402097 0.492497 0.075 Uiso 1 1 calc R U . . .
H86C H 0.154444 0.461406 0.515710 0.075 Uiso 1 1 calc R U . . .
C87 C 0.29988(16) 0.73701(13) 0.34287(9) 0.0271(5) Uani 1 1 d . . . . .
C88 C 0.25307(18) 0.80103(14) 0.32265(10) 0.0316(5) Uani 1 1 d . . . . .
H88 H 0.193557 0.786164 0.292743 0.038 Uiso 1 1 calc R U . . .
C89 C 0.2916(2) 0.88702(15) 0.34537(11) 0.0394(6) Uani 1 1 d . . . . .
H89 H 0.257535 0.929564 0.330793 0.047 Uiso 1 1 calc R U . . .
C90 C 0.3786(2) 0.91186(15) 0.38873(10) 0.0387(6) Uani 1 1 d . . . . .
C91 C 0.42732(19) 0.84715(15) 0.40750(10) 0.0361(5) Uani 1 1 d . . . . .
H91 H 0.487871 0.861927 0.436277 0.043 Uiso 1 1 calc R U . . .
C92 C 0.38939(17) 0.76161(14) 0.38510(10) 0.0306(5) Uani 1 1 d . . . . .
H92 H 0.424609 0.718855 0.398561 0.037 Uiso 1 1 calc R U . . .
C93 C 0.4187(3) 1.00553(16) 0.41524(13) 0.0539(8) Uani 1 1 d . . . . .
H93A H 0.389858 1.038021 0.386385 0.081 Uiso 1 1 calc R U . . .
H93B H 0.488462 1.009453 0.419124 0.081 Uiso 1 1 calc R U . . .
H93C H 0.403747 1.029790 0.457366 0.081 Uiso 1 1 calc R U . . .
C94 C 0.16514(16) 0.62624(13) 0.26757(9) 0.0268(4) Uani 1 1 d . . . . .
C95 C 0.07050(15) 0.55454(13) 0.16189(10) 0.0269(4) Uani 1 1 d . . . . .
H95 H 0.082739 0.516340 0.121014 0.032 Uiso 1 1 calc R U . . .
C96 C 0.00227(17) 0.49740(15) 0.18265(11) 0.0336(5) Uani 1 1 d . . . . .
H96A H 0.036235 0.449620 0.193769 0.040 Uiso 1 1 calc R U . . .
H96B H -0.019066 0.531982 0.220894 0.040 Uiso 1 1 calc R U . . .
C97 C -0.08472(17) 0.46065(15) 0.12827(11) 0.0364(5) Uani 1 1 d . . . . .
H97A H -0.063517 0.421905 0.091505 0.044 Uiso 1 1 calc R U . . .
H97B H -0.129932 0.426061 0.142435 0.044 Uiso 1 1 calc R U . . .
C98 C -0.13610(17) 0.53233(16) 0.10736(11) 0.0353(5) Uani 1 1 d . . . . .
H98A H -0.163091 0.567631 0.142775 0.042 Uiso 1 1 calc R U . . .
H98B H -0.189917 0.506462 0.070688 0.042 Uiso 1 1 calc R U . . .
C99 C -0.06726(17) 0.59009(15) 0.08826(11) 0.0339(5) Uani 1 1 d . . . . .
H99A H -0.101403 0.637772 0.077114 0.041 Uiso 1 1 calc R U . . .
H99B H -0.045489 0.556017 0.050037 0.041 Uiso 1 1 calc R U . . .
C100 C 0.02012(17) 0.62779(14) 0.14249(10) 0.0319(5) Uani 1 1 d . . . . .
H10A H 0.065125 0.662466 0.128239 0.038 Uiso 1 1 calc R U . . .
H10B H -0.000693 0.666155 0.179584 0.038 Uiso 1 1 calc R U . . .
C101 C 0.07124(18) 0.69385(17) 0.34513(11) 0.0393(6) Uani 1 1 d . . . . .
H101 H 0.133725 0.707113 0.376807 0.047 Uiso 1 1 calc R U . . .
C102 C 0.0048(2) 0.6306(2) 0.36091(12) 0.0525(7) Uani 1 1 d . . . . .
H10C H 0.036691 0.577238 0.361056 0.063 Uiso 1 1 calc R U . . .
H10D H -0.054685 0.614765 0.327347 0.063 Uiso 1 1 calc R U . . .
C103 C -0.0213(2) 0.6687(2) 0.42576(14) 0.0643(9) Uani 1 1 d . . . . .
H10E H -0.066554 0.626722 0.433264 0.077 Uiso 1 1 calc R U . . .
H10F H 0.037355 0.679259 0.459839 0.077 Uiso 1 1 calc R U . . .
C104 C -0.0668(2) 0.7526(3) 0.42885(14) 0.0648(9) Uani 1 1 d . . . . .
H10G H -0.129792 0.740837 0.398748 0.078 Uiso 1 1 calc R U . . .
H10H H -0.077707 0.778339 0.472420 0.078 Uiso 1 1 calc R U . . .
C105 C -0.0037(2) 0.8151(2) 0.41225(14) 0.0587(8) Uani 1 1 d . . . . .
H10I H 0.056149 0.832213 0.445416 0.070 Uiso 1 1 calc R U . . .
H10J H -0.036913 0.867706 0.411727 0.070 Uiso 1 1 calc R U . . .
C106 C 0.0216(2) 0.7760(2) 0.34673(13) 0.0504(7) Uani 1 1 d . . . . .
H10K H -0.037733 0.762725 0.313066 0.060 Uiso 1 1 calc R U . . .
H10L H 0.064416 0.818583 0.337818 0.060 Uiso 1 1 calc R U . . .
C107 C 0.7163(5) 0.6064(3) 0.3031(3) 0.063(2) Uani 0.5 1 d G . P A 1
C108 C 0.6810(6) 0.6237(4) 0.3588(3) 0.091(4) Uani 0.5 1 d G . P A 1
H108 H 0.679061 0.580848 0.380381 0.109 Uiso 0.5 1 calc R U P A 1
C109 C 0.6486(4) 0.7037(5) 0.3829(3) 0.076(3) Uani 0.5 1 d G . P A 1
H109 H 0.624440 0.715562 0.421018 0.092 Uiso 0.5 1 calc R U P A 1
C110 C 0.6514(4) 0.7664(3) 0.3514(3) 0.081(2) Uani 0.5 1 d G . P A 1
H110 H 0.629242 0.821133 0.367864 0.097 Uiso 0.5 1 calc R U P A 1
C111 C 0.6867(4) 0.7491(3) 0.2957(3) 0.082(2) Uani 0.5 1 d G . P A 1
H111 H 0.688663 0.791990 0.274071 0.098 Uiso 0.5 1 calc R U P A 1
C112 C 0.7192(4) 0.6691(4) 0.2715(2) 0.077(2) Uani 0.5 1 d G . P A 1
H112 H 0.743285 0.657277 0.233432 0.092 Uiso 0.5 1 calc R U P A 1
C113 C 0.7513(12) 0.5190(9) 0.2724(8) 0.138(7) Uani 0.5 1 d . . P A 1
H11O H 0.800645 0.504232 0.303933 0.208 Uiso 0.5 1 calc R U P A 1
H11P H 0.778500 0.522788 0.235987 0.208 Uiso 0.5 1 calc R U P A 1
H11Q H 0.697206 0.474271 0.257783 0.208 Uiso 0.5 1 calc R U P A 1
C114 C 0.7722(7) 0.5034(7) 0.2658(4) 0.062(3) Uani 0.5 1 d . . P B 2
H11A H 0.772547 0.455869 0.227496 0.093 Uiso 0.5 1 calc R U P B 2
H11B H 0.837928 0.529724 0.285090 0.093 Uiso 0.5 1 calc R U P B 2
H11C H 0.746176 0.481181 0.296510 0.093 Uiso 0.5 1 calc R U P B 2
C115 C 0.7161(10) 0.5644(8) 0.2495(5) 0.121(5) Uani 0.5 1 d . . P B 2
H11D H 0.652337 0.533254 0.227738 0.145 Uiso 0.5 1 calc R U P B 2
H11E H 0.743084 0.581265 0.216443 0.145 Uiso 0.5 1 calc R U P B 2
C116 C 0.6979(7) 0.6419(7) 0.2912(5) 0.081(3) Uani 0.5 1 d . . P B 2
H11F H 0.753670 0.684250 0.298519 0.097 Uiso 0.5 1 calc R U P B 2
H11G H 0.642021 0.663410 0.268255 0.097 Uiso 0.5 1 calc R U P B 2
C117 C 0.6808(7) 0.6439(7) 0.3481(5) 0.067(2) Uani 0.5 1 d . . P B 2
H11H H 0.738014 0.628748 0.374470 0.080 Uiso 0.5 1 calc R U P B 2
H11I H 0.626376 0.601102 0.343034 0.080 Uiso 0.5 1 calc R U P B 2
C118 C 0.6538(8) 0.7463(6) 0.3856(6) 0.085(3) Uani 0.5 1 d . . P B 2
H11J H 0.702940 0.790356 0.384680 0.101 Uiso 0.5 1 calc R U P B 2
H11K H 0.590445 0.757868 0.363762 0.101 Uiso 0.5 1 calc R U P B 2
C119 C 0.6522(5) 0.7488(5) 0.4532(3) 0.078(2) Uani 0.5 1 d . . P B 2
H11L H 0.637033 0.805947 0.476218 0.117 Uiso 0.5 1 calc R U P B 2
H11M H 0.603240 0.704813 0.453302 0.117 Uiso 0.5 1 calc R U P B 2
H11N H 0.715209 0.737150 0.474122 0.117 Uiso 0.5 1 calc R U P B 2
C120 C 0.1447(6) 1.1306(5) 0.3351(5) 0.145(6) Uani 0.5 1 d G . P C 1
C121 C 0.1068(6) 1.1084(5) 0.2699(5) 0.106(3) Uani 0.5 1 d G . P C 1
H121 H 0.126210 1.142362 0.245030 0.128 Uiso 0.5 1 calc R U P C 1
C122 C 0.0406(6) 1.0367(6) 0.2411(4) 0.113(5) Uani 0.5 1 d G . P C 1
H122 H 0.014738 1.021541 0.196479 0.136 Uiso 0.5 1 calc R U P C 1
C123 C 0.0122(5) 0.9870(4) 0.2774(6) 0.119(4) Uani 0.5 1 d G . P C 1
H123 H -0.033039 0.937996 0.257731 0.143 Uiso 0.5 1 calc R U P C 1
C124 C 0.0501(7) 1.0092(6) 0.3427(6) 0.167(6) Uani 0.5 1 d G . P C 1
H124 H 0.030656 0.975270 0.367534 0.201 Uiso 0.5 1 calc R U P C 1
C125 C 0.1163(8) 1.0810(6) 0.3715(4) 0.155(5) Uani 0.5 1 d G . P C 1
H125 H 0.142129 1.096090 0.416087 0.185 Uiso 0.5 1 calc R U P C 1
C126 C 0.2265(10) 1.2109(5) 0.3832(8) 0.108(5) Uani 0.5 1 d . . P C 1
H12H H 0.253895 1.241379 0.357335 0.162 Uiso 0.5 1 calc R U P C 1
H12I H 0.277722 1.186535 0.407167 0.162 Uiso 0.5 1 calc R U P C 1
H12J H 0.195475 1.251371 0.413095 0.162 Uiso 0.5 1 calc R U P C 1
C127 C 0.2136(9) 1.1845(15) 0.3751(8) 0.179(9) Uani 0.5 1 d . . P D 2
H12A H 0.240390 1.241852 0.376709 0.269 Uiso 0.5 1 calc R U P D 2
H12B H 0.181172 1.189411 0.410711 0.269 Uiso 0.5 1 calc R U P D 2
H12C H 0.265457 1.146731 0.378184 0.269 Uiso 0.5 1 calc R U P D 2
C128 C 0.1448(6) 1.1481(7) 0.3149(4) 0.077(2) Uani 0.5 1 d . . P D 2
H12D H 0.092941 1.186724 0.311479 0.093 Uiso 0.5 1 calc R U P D 2
H12E H 0.177325 1.143993 0.278913 0.093 Uiso 0.5 1 calc R U P D 2
C129 C 0.1048(5) 1.0655(6) 0.3109(4) 0.078(2) Uani 0.5 1 d . . P D 2
H12F H 0.066770 1.072086 0.344479 0.094 Uiso 0.5 1 calc R U P D 2
H12G H 0.158126 1.030789 0.321135 0.094 Uiso 0.5 1 calc R U P D 2
C130 C 0.0412(8) 1.0146(7) 0.2479(4) 0.075(2) Uani 0.5 1 d . . P D 2
H13D H 0.079837 1.006746 0.214610 0.089 Uiso 0.5 1 calc R U P D 2
H13E H -0.011034 1.050109 0.237163 0.089 Uiso 0.5 1 calc R U P D 2
C131 C -0.0053(6) 0.9241(6) 0.2439(4) 0.083(2) Uani 0.5 1 d . . P D 2
H13F H -0.038486 0.894776 0.199322 0.099 Uiso 0.5 1 calc R U P D 2
H13G H 0.045540 0.888293 0.256449 0.099 Uiso 0.5 1 calc R U P D 2
C132 C -0.0739(5) 0.9316(5) 0.2855(4) 0.0701(18) Uani 0.5 1 d . . P D 2
H13H H -0.101958 0.873904 0.282072 0.105 Uiso 0.5 1 calc R U P D 2
H13I H -0.040897 0.959696 0.329773 0.105 Uiso 0.5 1 calc R U P D 2
H13J H -0.124837 0.966173 0.272704 0.105 Uiso 0.5 1 calc R U P D 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 N1 2.0595(17) . ?
Ti1 C1 2.1783(19) . ?
Ti1 C5 2.2823(19) . ?
Ti1 C21 2.3169(19) . ?
Ti1 C2 2.323(2) . ?
Ti1 C25 2.3238(19) . ?
Ti1 C22 2.353(2) . ?
Ti1 C24 2.357(2) . ?
Ti1 C23 2.3819(19) . ?
Ti1 C4 2.438(2) . ?
Ti1 C3 2.4602(19) . ?
Ti1 C6 2.469(2) . ?
N1 C41 1.412(3) . ?
N1 C42 1.505(3) . ?
N2 C41 1.282(3) . ?
N2 C48 1.456(3) . ?
C1 C6 1.436(3) . ?
C1 C2 1.440(3) . ?
C1 C5 1.443(3) . ?
C2 C3 1.402(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.404(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C14 1.491(3) . ?
C6 C7 1.506(3) . ?
C7 C8 1.392(3) . ?
C7 C12 1.396(3) . ?
C8 C9 1.390(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.392(3) . ?
C10 C13 1.512(3) . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.402(3) . ?
C14 C19 1.404(3) . ?
C15 C16 1.388(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.390(3) . ?
C17 C20 1.511(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C25 1.414(3) . ?
C21 C22 1.426(3) . ?
C21 C26 1.521(3) . ?
C22 C23 1.401(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.413(3) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.547(3) . ?
C26 C34 1.556(3) . ?
C26 C41 1.567(3) . ?
C27 C32 1.392(3) . ?
C27 C28 1.402(3) . ?
C28 C29 1.387(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.389(3) . ?
C30 C33 1.506(3) . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.390(3) . ?
C34 C39 1.394(3) . ?
C35 C36 1.394(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(3) . ?
C37 C40 1.506(3) . ?
C38 C39 1.387(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C42 C47 1.530(3) . ?
C42 C43 1.531(3) . ?
C42 H42 1.0000 . ?
C43 C44 1.528(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.523(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.528(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.531(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 C53 1.525(3) . ?
C48 C49 1.535(3) . ?
C48 H48 1.0000 . ?
C49 C50 1.533(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.510(5) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.515(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.528(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Ti2 N3 2.0629(18) . ?
Ti2 C54 2.1816(19) . ?
Ti2 C55 2.299(2) . ?
Ti2 C58 2.313(2) . ?
Ti2 C74 2.3183(19) . ?
Ti2 C75 2.333(2) . ?
Ti2 C78 2.337(2) . ?
Ti2 C76 2.369(2) . ?
Ti2 C77 2.377(2) . ?
Ti2 C57 2.455(2) . ?
Ti2 C56 2.458(2) . ?
Ti2 C59 2.464(2) . ?
N3 C94 1.413(3) . ?
N3 C95 1.501(3) . ?
N4 C94 1.270(3) . ?
N4 C101 1.464(3) . ?
C54 C58 1.432(3) . ?
C54 C55 1.441(3) . ?
C54 C59 1.451(3) . ?
C55 C56 1.403(3) . ?
C55 H55 0.9500 . ?
C56 C57 1.402(3) . ?
C56 H56 0.9500 . ?
C57 C58 1.408(3) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 C60 1.491(3) . ?
C59 C67 1.504(3) . ?
C60 C65 1.399(3) . ?
C60 C61 1.404(3) . ?
C61 C62 1.382(3) . ?
C61 H61 0.9500 . ?
C62 C63 1.388(4) . ?
C62 H62 0.9500 . ?
C63 C64 1.390(4) . ?
C63 C66 1.516(4) . ?
C64 C65 1.391(4) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.398(3) . ?
C67 C72 1.398(3) . ?
C68 C69 1.384(3) . ?
C68 H68 0.9500 . ?
C69 C70 1.392(3) . ?
C69 H69 0.9500 . ?
C70 C71 1.390(3) . ?
C70 C73 1.508(3) . ?
C71 C72 1.384(3) . ?
C71 H71 0.9500 . ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.422(3) . ?
C74 C78 1.425(3) . ?
C74 C79 1.516(3) . ?
C75 C76 1.411(3) . ?
C75 H75 0.9500 . ?
C76 C77 1.406(3) . ?
C76 H76 0.9500 . ?
C77 C78 1.401(3) . ?
C77 H77 0.9500 . ?
C78 H78 0.9500 . ?
C79 C87 1.545(3) . ?
C79 C80 1.553(3) . ?
C79 C94 1.565(3) . ?
C80 C85 1.393(3) . ?
C80 C81 1.394(3) . ?
C81 C82 1.382(3) . ?
C81 H81 0.9500 . ?
C82 C83 1.396(3) . ?
C82 H82 0.9500 . ?
C83 C84 1.388(3) . ?
C83 C86 1.508(3) . ?
C84 C85 1.394(3) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.383(3) . ?
C87 C92 1.404(3) . ?
C88 C89 1.395(3) . ?
C88 H88 0.9500 . ?
C89 C90 1.387(4) . ?
C89 H89 0.9500 . ?
C90 C91 1.392(4) . ?
C90 C93 1.513(3) . ?
C91 C92 1.386(3) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C95 C100 1.527(3) . ?
C95 C96 1.537(3) . ?
C95 H95 1.0000 . ?
C96 C97 1.528(3) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.526(3) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 C99 1.529(3) . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 C100 1.532(3) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C101 C106 1.523(4) . ?
C101 C102 1.527(4) . ?
C101 H101 1.0000 . ?
C102 C103 1.529(4) . ?
C102 H10C 0.9900 . ?
C102 H10D 0.9900 . ?
C103 C104 1.516(5) . ?
C103 H10E 0.9900 . ?
C103 H10F 0.9900 . ?
C104 C105 1.497(5) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C105 C106 1.540(4) . ?
C105 H10I 0.9900 . ?
C105 H10J 0.9900 . ?
C106 H10K 0.9900 . ?
C106 H10L 0.9900 . ?
C107 C108 1.3900 . ?
C107 C112 1.3900 . ?
C107 C113 1.537(17) . ?
C108 C109 1.3900 . ?
C108 H108 0.9500 . ?
C109 C110 1.3900 . ?
C109 H109 0.9500 . ?
C110 C111 1.3900 . ?
C110 H110 0.9500 . ?
C111 C112 1.3900 . ?
C111 H111 0.9500 . ?
C112 H112 0.9500 . ?
C113 H11O 0.9800 . ?
C113 H11P 0.9800 . ?
C113 H11Q 0.9800 . ?
C114 C115 1.374(14) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 C116 1.405(14) . ?
C115 H11D 0.9900 . ?
C115 H11E 0.9900 . ?
C116 C117 1.329(13) . ?
C116 H11F 0.9900 . ?
C116 H11G 0.9900 . ?
C117 C118 1.730(13) . ?
C117 H11H 0.9900 . ?
C117 H11I 0.9900 . ?
C118 C119 1.502(13) . ?
C118 H11J 0.9900 . ?
C118 H11K 0.9900 . ?
C119 H11L 0.9800 . ?
C119 H11M 0.9800 . ?
C119 H11N 0.9800 . ?
C120 C121 1.3900 . ?
C120 C125 1.3900 . ?
C120 C126 1.687(15) . ?
C121 C122 1.3900 . ?
C121 H121 0.9500 . ?
C122 C123 1.3900 . ?
C122 H122 0.9500 . ?
C123 C124 1.3900 . ?
C123 H123 0.9500 . ?
C124 C125 1.3900 . ?
C124 H124 0.9500 . ?
C125 H125 0.9500 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C127 C128 1.458(18) . ?
C127 H12A 0.9800 . ?
C127 H12B 0.9800 . ?
C127 H12C 0.9800 . ?
C128 C129 1.407(14) . ?
C128 H12D 0.9900 . ?
C128 H12E 0.9900 . ?
C129 C130 1.514(14) . ?
C129 H12F 0.9900 . ?
C129 H12G 0.9900 . ?
C130 C131 1.561(14) . ?
C130 H13D 0.9900 . ?
C130 H13E 0.9900 . ?
C131 C132 1.458(10) . ?
C131 H13F 0.9900 . ?
C131 H13G 0.9900 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C132 H13J 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
N1 Ti1 C1 119.90(7) . . ?
N1 Ti1 C5 89.82(7) . . ?
C1 Ti1 C5 37.65(8) . . ?
N1 Ti1 C21 74.21(7) . . ?
C1 Ti1 C21 150.09(8) . . ?
C5 Ti1 C21 163.27(7) . . ?
N1 Ti1 C2 148.66(7) . . ?
C1 Ti1 C2 37.13(7) . . ?
C5 Ti1 C2 59.45(7) . . ?
C21 Ti1 C2 136.92(7) . . ?
N1 Ti1 C25 100.49(7) . . ?
C1 Ti1 C25 115.08(8) . . ?
C5 Ti1 C25 149.28(8) . . ?
C21 Ti1 C25 35.49(7) . . ?
C2 Ti1 C25 109.27(7) . . ?
N1 Ti1 C22 87.98(7) . . ?
C1 Ti1 C22 151.80(8) . . ?
C5 Ti1 C22 151.67(7) . . ?
C21 Ti1 C22 35.55(7) . . ?
C2 Ti1 C22 115.72(7) . . ?
C25 Ti1 C22 58.43(7) . . ?
N1 Ti1 C24 132.51(7) . . ?
C1 Ti1 C24 100.26(8) . . ?
C5 Ti1 C24 136.20(8) . . ?
C21 Ti1 C24 58.71(7) . . ?
C2 Ti1 C24 78.82(7) . . ?
C25 Ti1 C24 35.14(7) . . ?
C22 Ti1 C24 57.73(8) . . ?
N1 Ti1 C23 122.36(7) . . ?
C1 Ti1 C23 117.51(8) . . ?
C5 Ti1 C23 137.53(7) . . ?
C21 Ti1 C23 58.34(7) . . ?
C2 Ti1 C23 83.03(7) . . ?
C25 Ti1 C23 57.89(7) . . ?
C22 Ti1 C23 34.40(8) . . ?
C24 Ti1 C23 34.42(8) . . ?
N1 Ti1 C4 94.58(7) . . ?
C1 Ti1 C4 59.97(7) . . ?
C5 Ti1 C4 34.32(7) . . ?
C21 Ti1 C4 149.39(7) . . ?
C2 Ti1 C4 57.01(7) . . ?
C25 Ti1 C4 164.16(7) . . ?
C22 Ti1 C4 117.79(7) . . ?
C24 Ti1 C4 129.04(7) . . ?
C23 Ti1 C4 109.52(7) . . ?
N1 Ti1 C3 125.20(7) . . ?
C1 Ti1 C3 59.56(7) . . ?
C5 Ti1 C3 57.13(7) . . ?
C21 Ti1 C3 136.90(7) . . ?
C2 Ti1 C3 33.93(7) . . ?
C25 Ti1 C3 130.87(7) . . ?
C22 Ti1 C3 102.21(7) . . ?
C24 Ti1 C3 95.73(7) . . ?
C23 Ti1 C3 80.77(7) . . ?
C4 Ti1 C3 33.31(7) . . ?
N1 Ti1 C6 109.84(7) . . ?
C1 Ti1 C6 35.31(7) . . ?
C5 Ti1 C6 63.18(7) . . ?
C21 Ti1 C6 117.15(7) . . ?
C2 Ti1 C6 63.85(7) . . ?
C25 Ti1 C6 86.11(7) . . ?
C22 Ti1 C6 143.16(7) . . ?
C24 Ti1 C6 87.94(7) . . ?
C23 Ti1 C6 119.54(7) . . ?
C4 Ti1 C6 93.40(7) . . ?
C3 Ti1 C6 93.48(7) . . ?
C41 N1 C42 112.97(16) . . ?
C41 N1 Ti1 124.23(13) . . ?
C42 N1 Ti1 122.80(12) . . ?
C41 N2 C48 126.09(18) . . ?
C6 C1 C2 123.79(18) . . ?
C6 C1 C5 120.07(18) . . ?
C2 C1 C5 104.82(17) . . ?
C6 C1 Ti1 83.46(12) . . ?
C2 C1 Ti1 76.90(11) . . ?
C5 C1 Ti1 75.09(11) . . ?
C3 C2 C1 109.25(18) . . ?
C3 C2 Ti1 78.41(12) . . ?
C1 C2 Ti1 65.97(11) . . ?
C3 C2 H2 125.4 . . ?
C1 C2 H2 125.4 . . ?
Ti1 C2 H2 121.7 . . ?
C2 C3 C4 108.31(18) . . ?
C2 C3 Ti1 67.66(11) . . ?
C4 C3 Ti1 72.49(11) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Ti1 C3 H3 125.6 . . ?
C5 C4 C3 108.27(19) . . ?
C5 C4 Ti1 66.73(11) . . ?
C3 C4 Ti1 74.20(11) . . ?
C5 C4 H4 125.9 . . ?
C3 C4 H4 125.9 . . ?
Ti1 C4 H4 124.7 . . ?
C4 C5 C1 109.24(18) . . ?
C4 C5 Ti1 78.95(12) . . ?
C1 C5 Ti1 67.27(10) . . ?
C4 C5 H5 125.4 . . ?
C1 C5 H5 125.4 . . ?
Ti1 C5 H5 119.9 . . ?
C1 C6 C14 120.60(18) . . ?
C1 C6 C7 116.74(17) . . ?
C14 C6 C7 115.43(17) . . ?
C1 C6 Ti1 61.24(10) . . ?
C14 C6 Ti1 121.24(13) . . ?
C7 C6 Ti1 110.48(13) . . ?
C8 C7 C12 117.31(18) . . ?
C8 C7 C6 121.00(18) . . ?
C12 C7 C6 121.68(17) . . ?
C9 C8 C7 121.35(19) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C8 121.07(19) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 117.74(19) . . ?
C9 C10 C13 121.89(19) . . ?
C11 C10 C13 120.4(2) . . ?
C12 C11 C10 121.31(19) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 121.20(19) . . ?
C11 C12 H12 119.4 . . ?
C7 C12 H12 119.4 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 116.6(2) . . ?
C15 C14 C6 121.97(19) . . ?
C19 C14 C6 121.36(19) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 121.5(2) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C18 C17 C16 117.4(2) . . ?
C18 C17 C20 121.3(2) . . ?
C16 C17 C20 121.4(2) . . ?
C19 C18 C17 121.5(2) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 121.5(2) . . ?
C18 C19 H19 119.2 . . ?
C14 C19 H19 119.2 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 106.97(18) . . ?
C25 C21 C26 125.48(18) . . ?
C22 C21 C26 127.33(19) . . ?
C25 C21 Ti1 72.52(11) . . ?
C22 C21 Ti1 73.61(11) . . ?
C26 C21 Ti1 115.20(12) . . ?
C23 C22 C21 108.28(19) . . ?
C23 C22 Ti1 73.93(12) . . ?
C21 C22 Ti1 70.84(11) . . ?
C23 C22 H22 125.9 . . ?
C21 C22 H22 125.9 . . ?
Ti1 C22 H22 121.1 . . ?
C22 C23 C24 108.44(18) . . ?
C22 C23 Ti1 71.67(11) . . ?
C24 C23 Ti1 71.81(11) . . ?
C22 C23 H23 125.8 . . ?
C24 C23 H23 125.8 . . ?
Ti1 C23 H23 122.4 . . ?
C23 C24 C25 108.03(19) . . ?
C23 C24 Ti1 73.77(12) . . ?
C25 C24 Ti1 71.15(11) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 H24 126.0 . . ?
Ti1 C24 H24 120.8 . . ?
C24 C25 C21 108.27(18) . . ?
C24 C25 Ti1 73.71(11) . . ?
C21 C25 Ti1 71.99(11) . . ?
C24 C25 H25 125.9 . . ?
C21 C25 H25 125.9 . . ?
Ti1 C25 H25 120.2 . . ?
C21 C26 C27 106.72(16) . . ?
C21 C26 C34 109.54(16) . . ?
C27 C26 C34 113.66(16) . . ?
C21 C26 C41 108.30(15) . . ?
C27 C26 C41 111.63(16) . . ?
C34 C26 C41 106.89(16) . . ?
C32 C27 C28 116.99(19) . . ?
C32 C27 C26 122.76(18) . . ?
C28 C27 C26 119.95(18) . . ?
C29 C28 C27 121.27(19) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C28 C29 C30 121.4(2) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C31 C30 C29 117.18(19) . . ?
C31 C30 C33 120.9(2) . . ?
C29 C30 C33 122.0(2) . . ?
C32 C31 C30 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C31 C32 C27 121.48(19) . . ?
C31 C32 H32 119.3 . . ?
C27 C32 H32 119.3 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C39 117.44(19) . . ?
C35 C34 C26 123.72(19) . . ?
C39 C34 C26 118.84(18) . . ?
C34 C35 C36 121.0(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C37 C36 C35 121.5(2) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 117.4(2) . . ?
C36 C37 C40 121.4(2) . . ?
C38 C37 C40 121.2(2) . . ?
C39 C38 C37 121.1(2) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C34 121.5(2) . . ?
C38 C39 H39 119.3 . . ?
C34 C39 H39 119.3 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N2 C41 N1 120.13(18) . . ?
N2 C41 C26 124.79(18) . . ?
N1 C41 C26 115.07(17) . . ?
N1 C42 C47 115.83(17) . . ?
N1 C42 C43 114.30(17) . . ?
C47 C42 C43 111.73(18) . . ?
N1 C42 H42 104.5 . . ?
C47 C42 H42 104.5 . . ?
C43 C42 H42 104.5 . . ?
C44 C43 C42 109.91(19) . . ?
C44 C43 H43A 109.7 . . ?
C42 C43 H43A 109.7 . . ?
C44 C43 H43B 109.7 . . ?
C42 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C45 C44 C43 110.8(2) . . ?
C45 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C44 C45 C46 111.0(2) . . ?
C44 C45 H45A 109.4 . . ?
C46 C45 H45A 109.4 . . ?
C44 C45 H45B 109.4 . . ?
C46 C45 H45B 109.4 . . ?
H45A C45 H45B 108.0 . . ?
C45 C46 C47 112.0(2) . . ?
C45 C46 H46A 109.2 . . ?
C47 C46 H46A 109.2 . . ?
C45 C46 H46B 109.2 . . ?
C47 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?
C42 C47 C46 109.88(19) . . ?
C42 C47 H47A 109.7 . . ?
C46 C47 H47A 109.7 . . ?
C42 C47 H47B 109.7 . . ?
C46 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
N2 C48 C53 108.79(18) . . ?
N2 C48 C49 108.98(18) . . ?
C53 C48 C49 108.73(19) . . ?
N2 C48 H48 110.1 . . ?
C53 C48 H48 110.1 . . ?
C49 C48 H48 110.1 . . ?
C50 C49 C48 111.2(2) . . ?
C50 C49 H49A 109.4 . . ?
C48 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C48 C49 H49B 109.4 . . ?
H49A C49 H49B 108.0 . . ?
C51 C50 C49 111.2(2) . . ?
C51 C50 H50A 109.4 . . ?
C49 C50 H50A 109.4 . . ?
C51 C50 H50B 109.4 . . ?
C49 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C50 C51 C52 111.0(2) . . ?
C50 C51 H51A 109.4 . . ?
C52 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C52 C51 H51B 109.4 . . ?
H51A C51 H51B 108.0 . . ?
C51 C52 C53 111.4(2) . . ?
C51 C52 H52A 109.3 . . ?
C53 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C53 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C48 C53 C52 111.1(2) . . ?
C48 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C48 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
N3 Ti2 C54 121.62(7) . . ?
N3 Ti2 C55 90.49(7) . . ?
C54 Ti2 C55 37.40(8) . . ?
N3 Ti2 C58 148.33(7) . . ?
C54 Ti2 C58 37.01(8) . . ?
C55 Ti2 C58 59.22(8) . . ?
N3 Ti2 C74 74.01(7) . . ?
C54 Ti2 C74 152.32(8) . . ?
C55 Ti2 C74 164.17(8) . . ?
C58 Ti2 C74 136.60(8) . . ?
N3 Ti2 C75 98.74(7) . . ?
C54 Ti2 C75 116.76(8) . . ?
C55 Ti2 C75 149.62(7) . . ?
C58 Ti2 C75 112.11(8) . . ?
C74 Ti2 C75 35.59(7) . . ?
N3 Ti2 C78 89.91(7) . . ?
C54 Ti2 C78 147.74(8) . . ?
C55 Ti2 C78 150.86(7) . . ?
C58 Ti2 C78 111.79(8) . . ?
C74 Ti2 C78 35.66(7) . . ?
C75 Ti2 C78 58.63(7) . . ?
N3 Ti2 C76 131.55(7) . . ?
C54 Ti2 C76 99.10(8) . . ?
C55 Ti2 C76 135.68(8) . . ?
C58 Ti2 C76 80.12(8) . . ?
C74 Ti2 C76 58.66(8) . . ?
C75 Ti2 C76 34.92(8) . . ?
C78 Ti2 C76 57.91(8) . . ?
N3 Ti2 C77 124.44(7) . . ?
C54 Ti2 C77 113.71(8) . . ?
C55 Ti2 C77 136.47(8) . . ?
C58 Ti2 C77 80.27(8) . . ?
C74 Ti2 C77 58.40(7) . . ?
C75 Ti2 C77 57.85(7) . . ?
C78 Ti2 C77 34.56(8) . . ?
C76 Ti2 C77 34.46(8) . . ?
N3 Ti2 C57 122.76(7) . . ?
C54 Ti2 C57 59.58(7) . . ?
C55 Ti2 C57 56.94(7) . . ?
C58 Ti2 C57 34.19(8) . . ?
C74 Ti2 C57 134.66(7) . . ?
C75 Ti2 C57 133.96(8) . . ?
C78 Ti2 C57 99.20(7) . . ?
C76 Ti2 C57 99.21(8) . . ?
C77 Ti2 C57 80.88(8) . . ?
N3 Ti2 C56 93.15(7) . . ?
C54 Ti2 C56 59.68(7) . . ?
C55 Ti2 C56 34.11(7) . . ?
C58 Ti2 C56 56.94(8) . . ?
C74 Ti2 C56 147.08(7) . . ?
C75 Ti2 C56 167.12(8) . . ?
C78 Ti2 C56 116.79(7) . . ?
C76 Ti2 C56 132.23(8) . . ?
C77 Ti2 C56 110.99(8) . . ?
C57 Ti2 C56 33.16(8) . . ?
N3 Ti2 C59 112.30(7) . . ?
C54 Ti2 C59 35.77(7) . . ?
C55 Ti2 C59 63.06(7) . . ?
C58 Ti2 C59 64.38(7) . . ?
C74 Ti2 C59 119.53(7) . . ?
C75 Ti2 C59 86.72(7) . . ?
C78 Ti2 C59 141.93(8) . . ?
C76 Ti2 C59 84.88(7) . . ?
C77 Ti2 C59 115.09(8) . . ?
C57 Ti2 C59 94.12(7) . . ?
C56 Ti2 C59 93.36(7) . . ?
C94 N3 C95 112.58(17) . . ?
C94 N3 Ti2 125.30(14) . . ?
C95 N3 Ti2 122.09(12) . . ?
C94 N4 C101 125.6(2) . . ?
C58 C54 C55 104.96(18) . . ?
C58 C54 C59 124.15(19) . . ?
C55 C54 C59 119.18(19) . . ?
C58 C54 Ti2 76.48(11) . . ?
C55 C54 Ti2 75.71(11) . . ?
C59 C54 Ti2 82.77(11) . . ?
C56 C55 C54 109.37(19) . . ?
C56 C55 Ti2 79.17(12) . . ?
C54 C55 Ti2 66.88(11) . . ?
C56 C55 H55 125.3 . . ?
C54 C55 H55 125.3 . . ?
Ti2 C55 H55 120.1 . . ?
C57 C56 C55 108.0(2) . . ?
C57 C56 Ti2 73.32(12) . . ?
C55 C56 Ti2 66.71(11) . . ?
C57 C56 H56 126.0 . . ?
C55 C56 H56 126.0 . . ?
Ti2 C56 H56 125.5 . . ?
C56 C57 C58 108.27(19) . . ?
C56 C57 Ti2 73.52(12) . . ?
C58 C57 Ti2 67.35(11) . . ?
C56 C57 H57 125.9 . . ?
C58 C57 H57 125.9 . . ?
Ti2 C57 H57 124.8 . . ?
C57 C58 C54 109.2(2) . . ?
C57 C58 Ti2 78.46(12) . . ?
C54 C58 Ti2 66.51(11) . . ?
C57 C58 H58 125.4 . . ?
C54 C58 H58 125.4 . . ?
Ti2 C58 H58 121.1 . . ?
C54 C59 C60 119.54(19) . . ?
C54 C59 C67 117.56(19) . . ?
C60 C59 C67 116.04(17) . . ?
C54 C59 Ti2 61.46(10) . . ?
C60 C59 Ti2 120.41(13) . . ?
C67 C59 Ti2 110.38(13) . . ?
C65 C60 C61 116.2(2) . . ?
C65 C60 C59 121.6(2) . . ?
C61 C60 C59 122.1(2) . . ?
C62 C61 C60 122.2(2) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C61 C62 C63 121.2(2) . . ?
C61 C62 H62 119.4 . . ?
C63 C62 H62 119.4 . . ?
C62 C63 C64 117.2(2) . . ?
C62 C63 C66 121.2(3) . . ?
C64 C63 C66 121.6(3) . . ?
C63 C64 C65 121.9(2) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.1 . . ?
C64 C65 C60 121.2(2) . . ?
C64 C65 H65 119.4 . . ?
C60 C65 H65 119.4 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C72 116.7(2) . . ?
C68 C67 C59 122.81(18) . . ?
C72 C67 C59 120.46(19) . . ?
C69 C68 C67 121.3(2) . . ?
C69 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C68 C69 C70 121.8(2) . . ?
C68 C69 H69 119.1 . . ?
C70 C69 H69 119.1 . . ?
C71 C70 C69 117.0(2) . . ?
C71 C70 C73 121.1(2) . . ?
C69 C70 C73 121.9(2) . . ?
C72 C71 C70 121.6(2) . . ?
C72 C71 H71 119.2 . . ?
C70 C71 H71 119.2 . . ?
C71 C72 C67 121.6(2) . . ?
C71 C72 H72 119.2 . . ?
C67 C72 H72 119.2 . . ?
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 . . ?
C75 C74 C78 106.86(19) . . ?
C75 C74 C79 125.52(18) . . ?
C78 C74 C79 127.43(19) . . ?
C75 C74 Ti2 72.77(11) . . ?
C78 C74 Ti2 72.87(11) . . ?
C79 C74 Ti2 115.92(13) . . ?
C76 C75 C74 108.31(19) . . ?
C76 C75 Ti2 73.92(12) . . ?
C74 C75 Ti2 71.64(11) . . ?
C76 C75 H75 125.8 . . ?
C74 C75 H75 125.8 . . ?
Ti2 C75 H75 120.4 . . ?
C77 C76 C75 107.95(19) . . ?
C77 C76 Ti2 73.08(13) . . ?
C75 C76 Ti2 71.15(12) . . ?
C77 C76 H76 126.0 . . ?
C75 C76 H76 126.0 . . ?
Ti2 C76 H76 121.5 . . ?
C78 C77 C76 108.55(19) . . ?
C78 C77 Ti2 71.15(12) . . ?
C76 C77 Ti2 72.46(12) . . ?
C78 C77 H77 125.7 . . ?
C76 C77 H77 125.7 . . ?
Ti2 C77 H77 122.3 . . ?
C77 C78 C74 108.33(19) . . ?
C77 C78 Ti2 74.28(12) . . ?
C74 C78 Ti2 71.47(11) . . ?
C77 C78 H78 125.8 . . ?
C74 C78 H78 125.8 . . ?
Ti2 C78 H78 120.2 . . ?
C74 C79 C87 106.65(17) . . ?
C74 C79 C80 108.79(17) . . ?
C87 C79 C80 113.79(16) . . ?
C74 C79 C94 108.61(16) . . ?
C87 C79 C94 111.21(17) . . ?
C80 C79 C94 107.67(17) . . ?
C85 C80 C81 116.76(19) . . ?
C85 C80 C79 124.15(18) . . ?
C81 C80 C79 119.07(18) . . ?
C82 C81 C80 122.0(2) . . ?
C82 C81 H81 119.0 . . ?
C80 C81 H81 119.0 . . ?
C81 C82 C83 121.0(2) . . ?
C81 C82 H82 119.5 . . ?
C83 C82 H82 119.5 . . ?
C84 C83 C82 117.4(2) . . ?
C84 C83 C86 120.9(2) . . ?
C82 C83 C86 121.7(2) . . ?
C83 C84 C85 121.3(2) . . ?
C83 C84 H84 119.3 . . ?
C85 C84 H84 119.3 . . ?
C80 C85 C84 121.4(2) . . ?
C80 C85 H85 119.3 . . ?
C84 C85 H85 119.3 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 C92 117.3(2) . . ?
C88 C87 C79 123.2(2) . . ?
C92 C87 C79 119.24(19) . . ?
C87 C88 C89 121.2(2) . . ?
C87 C88 H88 119.4 . . ?
C89 C88 H88 119.4 . . ?
C90 C89 C88 121.5(2) . . ?
C90 C89 H89 119.2 . . ?
C88 C89 H89 119.2 . . ?
C89 C90 C91 117.3(2) . . ?
C89 C90 C93 121.6(3) . . ?
C91 C90 C93 121.1(2) . . ?
C92 C91 C90 121.4(2) . . ?
C92 C91 H91 119.3 . . ?
C90 C91 H91 119.3 . . ?
C91 C92 C87 121.2(2) . . ?
C91 C92 H92 119.4 . . ?
C87 C92 H92 119.4 . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
N4 C94 N3 120.27(19) . . ?
N4 C94 C79 124.97(18) . . ?
N3 C94 C79 114.76(18) . . ?
N3 C95 C100 115.93(17) . . ?
N3 C95 C96 115.31(17) . . ?
C100 C95 C96 111.52(19) . . ?
N3 C95 H95 104.1 . . ?
C100 C95 H95 104.1 . . ?
C96 C95 H95 104.1 . . ?
C97 C96 C95 109.52(18) . . ?
C97 C96 H96A 109.8 . . ?
C95 C96 H96A 109.8 . . ?
C97 C96 H96B 109.8 . . ?
C95 C96 H96B 109.8 . . ?
H96A C96 H96B 108.2 . . ?
C98 C97 C96 111.38(19) . . ?
C98 C97 H97A 109.4 . . ?
C96 C97 H97A 109.4 . . ?
C98 C97 H97B 109.4 . . ?
C96 C97 H97B 109.4 . . ?
H97A C97 H97B 108.0 . . ?
C97 C98 C99 110.97(19) . . ?
C97 C98 H98A 109.4 . . ?
C99 C98 H98A 109.4 . . ?
C97 C98 H98B 109.4 . . ?
C99 C98 H98B 109.4 . . ?
H98A C98 H98B 108.0 . . ?
C98 C99 C100 111.29(18) . . ?
C98 C99 H99A 109.4 . . ?
C100 C99 H99A 109.4 . . ?
C98 C99 H99B 109.4 . . ?
C100 C99 H99B 109.4 . . ?
H99A C99 H99B 108.0 . . ?
C95 C100 C99 109.58(18) . . ?
C95 C100 H10A 109.8 . . ?
C99 C100 H10A 109.8 . . ?
C95 C100 H10B 109.8 . . ?
C99 C100 H10B 109.8 . . ?
H10A C100 H10B 108.2 . . ?
N4 C101 C106 110.3(2) . . ?
N4 C101 C102 107.5(2) . . ?
C106 C101 C102 108.2(2) . . ?
N4 C101 H101 110.3 . . ?
C106 C101 H101 110.3 . . ?
C102 C101 H101 110.3 . . ?
C101 C102 C103 112.0(2) . . ?
C101 C102 H10C 109.2 . . ?
C103 C102 H10C 109.2 . . ?
C101 C102 H10D 109.2 . . ?
C103 C102 H10D 109.2 . . ?
H10C C102 H10D 107.9 . . ?
C104 C103 C102 111.2(3) . . ?
C104 C103 H10E 109.4 . . ?
C102 C103 H10E 109.4 . . ?
C104 C103 H10F 109.4 . . ?
C102 C103 H10F 109.4 . . ?
H10E C103 H10F 108.0 . . ?
C105 C104 C103 110.9(2) . . ?
C105 C104 H10G 109.5 . . ?
C103 C104 H10G 109.5 . . ?
C105 C104 H10H 109.5 . . ?
C103 C104 H10H 109.5 . . ?
H10G C104 H10H 108.1 . . ?
C104 C105 C106 111.7(3) . . ?
C104 C105 H10I 109.3 . . ?
C106 C105 H10I 109.3 . . ?
C104 C105 H10J 109.3 . . ?
C106 C105 H10J 109.3 . . ?
H10I C105 H10J 107.9 . . ?
C101 C106 C105 110.9(2) . . ?
C101 C106 H10K 109.5 . . ?
C105 C106 H10K 109.5 . . ?
C101 C106 H10L 109.5 . . ?
C105 C106 H10L 109.5 . . ?
H10K C106 H10L 108.0 . . ?
C108 C107 C112 120.0 . . ?
C108 C107 C113 123.3(7) . . ?
C112 C107 C113 116.7(7) . . ?
C109 C108 C107 120.0 . . ?
C109 C108 H108 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C109 C110 120.0 . . ?
C108 C109 H109 120.0 . . ?
C110 C109 H109 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C109 C110 H110 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C111 H111 120.0 . . ?
C111 C112 C107 120.0 . . ?
C111 C112 H112 120.0 . . ?
C107 C112 H112 120.0 . . ?
C107 C113 H11O 109.5 . . ?
C107 C113 H11P 109.5 . . ?
H11O C113 H11P 109.5 . . ?
C107 C113 H11Q 109.5 . . ?
H11O C113 H11Q 109.5 . . ?
H11P C113 H11Q 109.5 . . ?
C115 C114 H11A 109.5 . . ?
C115 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
C115 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
C114 C115 C116 126.5(11) . . ?
C114 C115 H11D 105.7 . . ?
C116 C115 H11D 105.7 . . ?
C114 C115 H11E 105.7 . . ?
C116 C115 H11E 105.7 . . ?
H11D C115 H11E 106.1 . . ?
C117 C116 C115 120.6(11) . . ?
C117 C116 H11F 107.2 . . ?
C115 C116 H11F 107.2 . . ?
C117 C116 H11G 107.2 . . ?
C115 C116 H11G 107.2 . . ?
H11F C116 H11G 106.8 . . ?
C116 C117 C118 109.4(10) . . ?
C116 C117 H11H 109.8 . . ?
C118 C117 H11H 109.8 . . ?
C116 C117 H11I 109.8 . . ?
C118 C117 H11I 109.8 . . ?
H11H C117 H11I 108.2 . . ?
C119 C118 C117 106.8(8) . . ?
C119 C118 H11J 110.4 . . ?
C117 C118 H11J 110.4 . . ?
C119 C118 H11K 110.4 . . ?
C117 C118 H11K 110.4 . . ?
H11J C118 H11K 108.6 . . ?
C118 C119 H11L 109.5 . . ?
C118 C119 H11M 109.5 . . ?
H11L C119 H11M 109.5 . . ?
C118 C119 H11N 109.5 . . ?
H11L C119 H11N 109.5 . . ?
H11M C119 H11N 109.5 . . ?
C121 C120 C125 120.0 . . ?
C121 C120 C126 131.4(9) . . ?
C125 C120 C126 108.6(9) . . ?
C122 C121 C120 120.0 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 H121 120.0 . . ?
C123 C122 C121 120.0 . . ?
C123 C122 H122 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C123 C124 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 C125 120.0 . . ?
C123 C124 H124 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 C120 120.0 . . ?
C124 C125 H125 120.0 . . ?
C120 C125 H125 120.0 . . ?
C120 C126 H12H 109.5 . . ?
C120 C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
C120 C126 H12J 109.5 . . ?
H12H C126 H12J 109.5 . . ?
H12I C126 H12J 109.5 . . ?
C128 C127 H12A 109.5 . . ?
C128 C127 H12B 109.5 . . ?
H12A C127 H12B 109.5 . . ?
C128 C127 H12C 109.5 . . ?
H12A C127 H12C 109.5 . . ?
H12B C127 H12C 109.5 . . ?
C129 C128 C127 111.0(12) . . ?
C129 C128 H12D 109.4 . . ?
C127 C128 H12D 109.4 . . ?
C129 C128 H12E 109.4 . . ?
C127 C128 H12E 109.4 . . ?
H12D C128 H12E 108.0 . . ?
C128 C129 C130 117.2(6) . . ?
C128 C129 H12F 108.0 . . ?
C130 C129 H12F 108.0 . . ?
C128 C129 H12G 108.0 . . ?
C130 C129 H12G 108.0 . . ?
H12F C129 H12G 107.2 . . ?
C129 C130 C131 117.3(7) . . ?
C129 C130 H13D 108.0 . . ?
C131 C130 H13D 108.0 . . ?
C129 C130 H13E 108.0 . . ?
C131 C130 H13E 108.0 . . ?
H13D C130 H13E 107.2 . . ?
C132 C131 C130 111.2(7) . . ?
C132 C131 H13F 109.4 . . ?
C130 C131 H13F 109.4 . . ?
C132 C131 H13G 109.4 . . ?
C130 C131 H13G 109.4 . . ?
H13F C131 H13G 108.0 . . ?
C131 C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C131 C132 H13J 109.5 . . ?
H13H C132 H13J 109.5 . . ?
H13I C132 H13J 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
C6 C1 C2 C3 -139.9(2) . . . . ?
C5 C1 C2 C3 3.3(2) . . . . ?
Ti1 C1 C2 C3 -67.13(14) . . . . ?
C6 C1 C2 Ti1 -72.75(18) . . . . ?
C5 C1 C2 Ti1 70.44(13) . . . . ?
C1 C2 C3 C4 -2.2(2) . . . . ?
Ti1 C2 C3 C4 -61.40(14) . . . . ?
C1 C2 C3 Ti1 59.21(13) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
Ti1 C3 C4 C5 -58.28(14) . . . . ?
C2 C3 C4 Ti1 58.38(14) . . . . ?
C3 C4 C5 C1 2.0(2) . . . . ?
Ti1 C4 C5 C1 -60.98(13) . . . . ?
C3 C4 C5 Ti1 62.99(14) . . . . ?
C6 C1 C5 C4 141.63(18) . . . . ?
C2 C1 C5 C4 -3.2(2) . . . . ?
Ti1 C1 C5 C4 68.51(14) . . . . ?
C6 C1 C5 Ti1 73.11(16) . . . . ?
C2 C1 C5 Ti1 -71.76(13) . . . . ?
C2 C1 C6 C14 -41.8(3) . . . . ?
C5 C1 C6 C14 -179.81(17) . . . . ?
Ti1 C1 C6 C14 -111.26(17) . . . . ?
C2 C1 C6 C7 169.24(18) . . . . ?
C5 C1 C6 C7 31.3(3) . . . . ?
Ti1 C1 C6 C7 99.81(16) . . . . ?
C2 C1 C6 Ti1 69.44(18) . . . . ?
C5 C1 C6 Ti1 -68.55(16) . . . . ?
C1 C6 C7 C8 52.2(3) . . . . ?
C14 C6 C7 C8 -98.3(2) . . . . ?
Ti1 C6 C7 C8 119.48(17) . . . . ?
C1 C6 C7 C12 -127.7(2) . . . . ?
C14 C6 C7 C12 81.8(2) . . . . ?
Ti1 C6 C7 C12 -60.5(2) . . . . ?
C12 C7 C8 C9 1.6(3) . . . . ?
C6 C7 C8 C9 -178.36(19) . . . . ?
C7 C8 C9 C10 -1.6(3) . . . . ?
C8 C9 C10 C11 0.7(3) . . . . ?
C8 C9 C10 C13 179.7(2) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C13 C10 C11 C12 -178.9(2) . . . . ?
C10 C11 C12 C7 -0.2(3) . . . . ?
C8 C7 C12 C11 -0.7(3) . . . . ?
C6 C7 C12 C11 179.27(19) . . . . ?
C1 C6 C14 C15 160.58(19) . . . . ?
C7 C6 C14 C15 -50.1(3) . . . . ?
Ti1 C6 C14 C15 87.8(2) . . . . ?
C1 C6 C14 C19 -21.5(3) . . . . ?
C7 C6 C14 C19 127.8(2) . . . . ?
Ti1 C6 C14 C19 -94.3(2) . . . . ?
C19 C14 C15 C16 2.6(3) . . . . ?
C6 C14 C15 C16 -179.43(19) . . . . ?
C14 C15 C16 C17 -0.4(3) . . . . ?
C15 C16 C17 C18 -1.9(4) . . . . ?
C15 C16 C17 C20 177.3(2) . . . . ?
C16 C17 C18 C19 1.9(4) . . . . ?
C20 C17 C18 C19 -177.3(2) . . . . ?
C17 C18 C19 C14 0.4(3) . . . . ?
C15 C14 C19 C18 -2.6(3) . . . . ?
C6 C14 C19 C18 179.4(2) . . . . ?
C25 C21 C22 C23 0.4(2) . . . . ?
C26 C21 C22 C23 -174.45(18) . . . . ?
Ti1 C21 C22 C23 -64.95(14) . . . . ?
C25 C21 C22 Ti1 65.35(13) . . . . ?
C26 C21 C22 Ti1 -109.50(19) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
Ti1 C22 C23 C24 -62.80(14) . . . . ?
C21 C22 C23 Ti1 62.94(13) . . . . ?
C22 C23 C24 C25 -0.6(2) . . . . ?
Ti1 C23 C24 C25 -63.35(14) . . . . ?
C22 C23 C24 Ti1 62.71(14) . . . . ?
C23 C24 C25 C21 0.9(2) . . . . ?
Ti1 C24 C25 C21 -64.17(13) . . . . ?
C23 C24 C25 Ti1 65.06(14) . . . . ?
C22 C21 C25 C24 -0.8(2) . . . . ?
C26 C21 C25 C24 174.18(17) . . . . ?
Ti1 C21 C25 C24 65.29(14) . . . . ?
C22 C21 C25 Ti1 -66.09(13) . . . . ?
C26 C21 C25 Ti1 108.89(18) . . . . ?
C25 C21 C26 C27 22.4(2) . . . . ?
C22 C21 C26 C27 -163.62(18) . . . . ?
Ti1 C21 C26 C27 108.29(15) . . . . ?
C25 C21 C26 C34 145.87(19) . . . . ?
C22 C21 C26 C34 -40.2(3) . . . . ?
Ti1 C21 C26 C34 -128.26(14) . . . . ?
C25 C21 C26 C41 -97.9(2) . . . . ?
C22 C21 C26 C41 76.1(2) . . . . ?
Ti1 C21 C26 C41 -12.03(19) . . . . ?
C21 C26 C27 C32 -117.0(2) . . . . ?
C34 C26 C27 C32 122.1(2) . . . . ?
C41 C26 C27 C32 1.1(3) . . . . ?
C21 C26 C27 C28 56.4(2) . . . . ?
C34 C26 C27 C28 -64.4(2) . . . . ?
C41 C26 C27 C28 174.60(17) . . . . ?
C32 C27 C28 C29 -1.5(3) . . . . ?
C26 C27 C28 C29 -175.34(19) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C28 C29 C30 C31 0.8(3) . . . . ?
C28 C29 C30 C33 -179.2(2) . . . . ?
C29 C30 C31 C32 -0.9(3) . . . . ?
C33 C30 C31 C32 179.1(2) . . . . ?
C30 C31 C32 C27 -0.2(3) . . . . ?
C28 C27 C32 C31 1.4(3) . . . . ?
C26 C27 C32 C31 175.01(19) . . . . ?
C21 C26 C34 C35 -109.2(2) . . . . ?
C27 C26 C34 C35 10.0(3) . . . . ?
C41 C26 C34 C35 133.6(2) . . . . ?
C21 C26 C34 C39 70.9(2) . . . . ?
C27 C26 C34 C39 -169.80(19) . . . . ?
C41 C26 C34 C39 -46.2(2) . . . . ?
C39 C34 C35 C36 -1.3(3) . . . . ?
C26 C34 C35 C36 178.9(2) . . . . ?
C34 C35 C36 C37 -0.1(3) . . . . ?
C35 C36 C37 C38 1.1(4) . . . . ?
C35 C36 C37 C40 -180.0(2) . . . . ?
C36 C37 C38 C39 -0.7(4) . . . . ?
C40 C37 C38 C39 -179.6(2) . . . . ?
C37 C38 C39 C34 -0.7(4) . . . . ?
C35 C34 C39 C38 1.7(3) . . . . ?
C26 C34 C39 C38 -178.5(2) . . . . ?
C48 N2 C41 N1 -176.19(19) . . . . ?
C48 N2 C41 C26 2.6(3) . . . . ?
C42 N1 C41 N2 12.2(3) . . . . ?
Ti1 N1 C41 N2 -167.21(15) . . . . ?
C42 N1 C41 C26 -166.63(16) . . . . ?
Ti1 N1 C41 C26 13.9(2) . . . . ?
C21 C26 C41 N2 -178.29(19) . . . . ?
C27 C26 C41 N2 64.5(3) . . . . ?
C34 C26 C41 N2 -60.4(2) . . . . ?
C21 C26 C41 N1 0.5(2) . . . . ?
C27 C26 C41 N1 -116.69(18) . . . . ?
C34 C26 C41 N1 118.46(18) . . . . ?
C41 N1 C42 C47 -71.2(2) . . . . ?
Ti1 N1 C42 C47 108.28(18) . . . . ?
C41 N1 C42 C43 60.9(2) . . . . ?
Ti1 N1 C42 C43 -119.66(16) . . . . ?
N1 C42 C43 C44 168.19(18) . . . . ?
C47 C42 C43 C44 -57.8(2) . . . . ?
C42 C43 C44 C45 57.4(3) . . . . ?
C43 C44 C45 C46 -56.4(3) . . . . ?
C44 C45 C46 C47 55.4(3) . . . . ?
N1 C42 C47 C46 -170.65(18) . . . . ?
C43 C42 C47 C46 56.1(2) . . . . ?
C45 C46 C47 C42 -54.6(3) . . . . ?
C41 N2 C48 C53 109.5(2) . . . . ?
C41 N2 C48 C49 -132.1(2) . . . . ?
N2 C48 C49 C50 -175.9(2) . . . . ?
C53 C48 C49 C50 -57.5(3) . . . . ?
C48 C49 C50 C51 57.0(3) . . . . ?
C49 C50 C51 C52 -55.1(3) . . . . ?
C50 C51 C52 C53 55.3(3) . . . . ?
N2 C48 C53 C52 176.10(19) . . . . ?
C49 C48 C53 C52 57.5(3) . . . . ?
C51 C52 C53 C48 -57.3(3) . . . . ?
C58 C54 C55 C56 3.0(2) . . . . ?
C59 C54 C55 C56 -141.58(19) . . . . ?
Ti2 C54 C55 C56 -68.50(15) . . . . ?
C58 C54 C55 Ti2 71.47(13) . . . . ?
C59 C54 C55 Ti2 -73.09(16) . . . . ?
C54 C55 C56 C57 -1.4(2) . . . . ?
Ti2 C55 C56 C57 -62.04(15) . . . . ?
C54 C55 C56 Ti2 60.60(13) . . . . ?
C55 C56 C57 C58 -0.7(2) . . . . ?
Ti2 C56 C57 C58 -58.62(14) . . . . ?
C55 C56 C57 Ti2 57.88(14) . . . . ?
C56 C57 C58 C54 2.7(2) . . . . ?
Ti2 C57 C58 C54 -59.85(14) . . . . ?
C56 C57 C58 Ti2 62.51(15) . . . . ?
C55 C54 C58 C57 -3.4(2) . . . . ?
C59 C54 C58 C57 138.9(2) . . . . ?
Ti2 C54 C58 C57 67.49(15) . . . . ?
C55 C54 C58 Ti2 -70.92(13) . . . . ?
C59 C54 C58 Ti2 71.36(18) . . . . ?
C58 C54 C59 C60 42.5(3) . . . . ?
C55 C54 C59 C60 179.90(17) . . . . ?
Ti2 C54 C59 C60 110.73(17) . . . . ?
C58 C54 C59 C67 -167.63(19) . . . . ?
C55 C54 C59 C67 -30.2(3) . . . . ?
Ti2 C54 C59 C67 -99.40(17) . . . . ?
C58 C54 C59 Ti2 -68.23(18) . . . . ?
C55 C54 C59 Ti2 69.16(16) . . . . ?
C54 C59 C60 C65 -166.12(19) . . . . ?
C67 C59 C60 C65 43.6(3) . . . . ?
Ti2 C59 C60 C65 -93.8(2) . . . . ?
C54 C59 C60 C61 15.8(3) . . . . ?
C67 C59 C60 C61 -134.5(2) . . . . ?
Ti2 C59 C60 C61 88.1(2) . . . . ?
C65 C60 C61 C62 2.3(3) . . . . ?
C59 C60 C61 C62 -179.6(2) . . . . ?
C60 C61 C62 C63 -1.4(4) . . . . ?
C61 C62 C63 C64 -0.4(4) . . . . ?
C61 C62 C63 C66 179.8(3) . . . . ?
C62 C63 C64 C65 1.3(4) . . . . ?
C66 C63 C64 C65 -178.9(3) . . . . ?
C63 C64 C65 C60 -0.4(4) . . . . ?
C61 C60 C65 C64 -1.4(3) . . . . ?
C59 C60 C65 C64 -179.6(2) . . . . ?
C54 C59 C67 C68 127.5(2) . . . . ?
C60 C59 C67 C68 -81.6(2) . . . . ?
Ti2 C59 C67 C68 59.9(2) . . . . ?
C54 C59 C67 C72 -52.9(3) . . . . ?
C60 C59 C67 C72 98.1(2) . . . . ?
Ti2 C59 C67 C72 -120.47(18) . . . . ?
C72 C67 C68 C69 -0.8(3) . . . . ?
C59 C67 C68 C69 178.91(19) . . . . ?
C67 C68 C69 C70 1.0(3) . . . . ?
C68 C69 C70 C71 -0.4(3) . . . . ?
C68 C69 C70 C73 179.0(2) . . . . ?
C69 C70 C71 C72 -0.4(3) . . . . ?
C73 C70 C71 C72 -179.8(2) . . . . ?
C70 C71 C72 C67 0.6(3) . . . . ?
C68 C67 C72 C71 0.0(3) . . . . ?
C59 C67 C72 C71 -179.7(2) . . . . ?
C78 C74 C75 C76 0.1(2) . . . . ?
C79 C74 C75 C76 -175.28(18) . . . . ?
Ti2 C74 C75 C76 -65.34(14) . . . . ?
C78 C74 C75 Ti2 65.41(14) . . . . ?
C79 C74 C75 Ti2 -109.94(19) . . . . ?
C74 C75 C76 C77 -0.4(2) . . . . ?
Ti2 C75 C76 C77 -64.29(15) . . . . ?
C74 C75 C76 Ti2 63.86(14) . . . . ?
C75 C76 C77 C78 0.6(2) . . . . ?
Ti2 C76 C77 C78 -62.39(15) . . . . ?
C75 C76 C77 Ti2 63.04(15) . . . . ?
C76 C77 C78 C74 -0.6(2) . . . . ?
Ti2 C77 C78 C74 -63.83(14) . . . . ?
C76 C77 C78 Ti2 63.22(15) . . . . ?
C75 C74 C78 C77 0.3(2) . . . . ?
C79 C74 C78 C77 175.56(19) . . . . ?
Ti2 C74 C78 C77 65.67(15) . . . . ?
C75 C74 C78 Ti2 -65.34(14) . . . . ?
C79 C74 C78 Ti2 109.9(2) . . . . ?
C75 C74 C79 C87 -23.6(3) . . . . ?
C78 C74 C79 C87 162.01(19) . . . . ?
Ti2 C74 C79 C87 -110.29(15) . . . . ?
C75 C74 C79 C80 -146.73(19) . . . . ?
C78 C74 C79 C80 38.9(3) . . . . ?
Ti2 C74 C79 C80 126.58(14) . . . . ?
C75 C74 C79 C94 96.3(2) . . . . ?
C78 C74 C79 C94 -78.0(2) . . . . ?
Ti2 C74 C79 C94 9.7(2) . . . . ?
C74 C79 C80 C85 107.9(2) . . . . ?
C87 C79 C80 C85 -10.8(3) . . . . ?
C94 C79 C80 C85 -134.5(2) . . . . ?
C74 C79 C80 C81 -70.7(3) . . . . ?
C87 C79 C80 C81 170.6(2) . . . . ?
C94 C79 C80 C81 46.8(3) . . . . ?
C85 C80 C81 C82 -3.0(4) . . . . ?
C79 C80 C81 C82 175.8(2) . . . . ?
C80 C81 C82 C83 0.9(4) . . . . ?
C81 C82 C83 C84 1.8(4) . . . . ?
C81 C82 C83 C86 -178.6(3) . . . . ?
C82 C83 C84 C85 -2.5(4) . . . . ?
C86 C83 C84 C85 178.0(2) . . . . ?
C81 C80 C85 C84 2.3(3) . . . . ?
C79 C80 C85 C84 -176.4(2) . . . . ?
C83 C84 C85 C80 0.4(4) . . . . ?
C74 C79 C87 C88 115.7(2) . . . . ?
C80 C79 C87 C88 -124.4(2) . . . . ?
C94 C79 C87 C88 -2.6(3) . . . . ?
C74 C79 C87 C92 -58.5(2) . . . . ?
C80 C79 C87 C92 61.5(3) . . . . ?
C94 C79 C87 C92 -176.72(18) . . . . ?
C92 C87 C88 C89 -2.5(3) . . . . ?
C79 C87 C88 C89 -176.8(2) . . . . ?
C87 C88 C89 C90 0.4(3) . . . . ?
C88 C89 C90 C91 1.7(3) . . . . ?
C88 C89 C90 C93 -177.7(2) . . . . ?
C89 C90 C91 C92 -1.7(3) . . . . ?
C93 C90 C91 C92 177.8(2) . . . . ?
C90 C91 C92 C87 -0.4(3) . . . . ?
C88 C87 C92 C91 2.5(3) . . . . ?
C79 C87 C92 C91 177.00(19) . . . . ?
C101 N4 C94 N3 172.8(2) . . . . ?
C101 N4 C94 C79 -7.0(4) . . . . ?
C95 N3 C94 N4 -9.6(3) . . . . ?
Ti2 N3 C94 N4 172.36(16) . . . . ?
C95 N3 C94 C79 170.22(16) . . . . ?
Ti2 N3 C94 C79 -7.9(2) . . . . ?
C74 C79 C94 N4 177.5(2) . . . . ?
C87 C79 C94 N4 -65.4(3) . . . . ?
C80 C79 C94 N4 59.9(3) . . . . ?
C74 C79 C94 N3 -2.2(2) . . . . ?
C87 C79 C94 N3 114.82(19) . . . . ?
C80 C79 C94 N3 -119.88(18) . . . . ?
C94 N3 C95 C100 72.9(2) . . . . ?
Ti2 N3 C95 C100 -108.97(18) . . . . ?
C94 N3 C95 C96 -60.1(2) . . . . ?
Ti2 N3 C95 C96 118.09(17) . . . . ?
N3 C95 C96 C97 -167.22(18) . . . . ?
C100 C95 C96 C97 57.8(2) . . . . ?
C95 C96 C97 C98 -56.5(3) . . . . ?
C96 C97 C98 C99 56.2(3) . . . . ?
C97 C98 C99 C100 -56.1(3) . . . . ?
N3 C95 C100 C99 167.52(17) . . . . ?
C96 C95 C100 C99 -57.8(2) . . . . ?
C98 C99 C100 C95 56.5(3) . . . . ?
C94 N4 C101 C106 131.9(2) . . . . ?
C94 N4 C101 C102 -110.3(3) . . . . ?
N4 C101 C102 C103 -176.7(3) . . . . ?
C106 C101 C102 C103 -57.6(3) . . . . ?
C101 C102 C103 C104 56.6(4) . . . . ?
C102 C103 C104 C105 -54.3(3) . . . . ?
C103 C104 C105 C106 55.1(3) . . . . ?
N4 C101 C106 C105 174.8(2) . . . . ?
C102 C101 C106 C105 57.5(3) . . . . ?
C104 C105 C106 C101 -57.9(3) . . . . ?
C112 C107 C108 C109 0.0 . . . . ?
C113 C107 C108 C109 -178.5(9) . . . . ?
C107 C108 C109 C110 0.0 . . . . ?
C108 C109 C110 C111 0.0 . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C111 C112 C107 0.0 . . . . ?
C108 C107 C112 C111 0.0 . . . . ?
C113 C107 C112 C111 178.6(8) . . . . ?
C114 C115 C116 C117 -41.6(19) . . . . ?
C115 C116 C117 C118 -176.2(10) . . . . ?
C116 C117 C118 C119 -170.4(8) . . . . ?
C125 C120 C121 C122 0.0 . . . . ?
C126 C120 C121 C122 178.5(9) . . . . ?
C120 C121 C122 C123 0.0 . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C120 0.0 . . . . ?
C121 C120 C125 C124 0.0 . . . . ?
C126 C120 C125 C124 -178.8(7) . . . . ?
C127 C128 C129 C130 -172.6(9) . . . . ?
C128 C129 C130 C131 -178.5(7) . . . . ?
C129 C130 C131 C132 65.7(10) . . . . ?

_refine_diff_density_max         0.797
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.047



####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 2402670'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-12-10 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(C22H32N2)(C17H20NH)
_chemical_formula_sum            'C39 H53 N3 Ti'
_chemical_formula_weight         611.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   34.7739(9)
_cell_length_b                   34.7739(9)
_cell_length_c                   10.5045(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12702.3(7)
_cell_formula_units_Z            16
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9847
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      33.96

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_F_000             5280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.302
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.942
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.8633
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   
;
 numerical absorption correction followed by scaling 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            209068
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.656
_diffrn_reflns_theta_max         34.969
_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             13938
_reflns_number_gt                11376
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_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)+(0.0450P)²+9.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13938
_refine_ls_number_parameters     396
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0957
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.004
_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 0.32812(2) 0.68807(2) 0.51086(2) 0.00955(4) Uani 1 1 d . . . . .
N1 N 0.28495(2) 0.64774(2) 0.50295(7) 0.01102(13) Uani 1 1 d . . . . .
N2 N 0.22308(2) 0.66529(3) 0.40843(8) 0.01611(15) Uani 1 1 d . . . . .
N3 N 0.37445(2) 0.65792(2) 0.55483(8) 0.01361(14) Uani 1 1 d . . . . .
H3 H 0.3818(4) 0.6413(4) 0.4966(15) 0.023(4) Uiso 1 1 d . . . . .
C1 C 0.30977(3) 0.67891(3) 0.28926(8) 0.01196(14) Uani 1 1 d . . . . .
C2 C 0.34959(3) 0.67176(3) 0.30251(8) 0.01378(15) Uani 1 1 d . . . . .
H2 H 0.361872 0.647640 0.290300 0.017 Uiso 1 1 calc R U . . .
C3 C 0.36818(3) 0.70654(3) 0.33705(9) 0.01809(18) Uani 1 1 d . . . . .
H3A H 0.394958 0.709847 0.351257 0.022 Uiso 1 1 calc R U . . .
C4 C 0.33986(3) 0.73523(3) 0.34646(9) 0.01959(19) Uani 1 1 d . . . . .
H4 H 0.344194 0.761462 0.367252 0.024 Uiso 1 1 calc R U . . .
C5 C 0.30379(3) 0.71829(3) 0.31963(9) 0.01594(17) Uani 1 1 d . . . . .
H5 H 0.279648 0.731072 0.321579 0.019 Uiso 1 1 calc R U . . .
C6 C 0.27727(3) 0.65042(3) 0.27099(8) 0.01105(14) Uani 1 1 d . . . . .
C7 C 0.25070(3) 0.66238(3) 0.15854(9) 0.01550(16) Uani 1 1 d . . . . .
H7 H 0.240701 0.688949 0.173746 0.019 Uiso 1 1 calc R U . . .
C8 C 0.21664(3) 0.63441(3) 0.14354(10) 0.02023(19) Uani 1 1 d . . . . .
H8A H 0.200732 0.634791 0.221690 0.024 Uiso 1 1 calc R U . . .
H8B H 0.200320 0.642654 0.071289 0.024 Uiso 1 1 calc R U . . .
C9 C 0.23145(3) 0.59362(3) 0.11972(10) 0.02003(19) Uani 1 1 d . . . . .
H9 H 0.209187 0.575518 0.113457 0.024 Uiso 1 1 calc R U . . .
C10 C 0.25742(3) 0.58157(3) 0.23090(9) 0.01732(17) Uani 1 1 d . . . . .
H10A H 0.266811 0.555038 0.216762 0.021 Uiso 1 1 calc R U . . .
H10B H 0.242427 0.581856 0.311020 0.021 Uiso 1 1 calc R U . . .
C11 C 0.29195(3) 0.60912(3) 0.24289(8) 0.01248(15) Uani 1 1 d . . . . .
H11 H 0.308996 0.600386 0.313884 0.015 Uiso 1 1 calc R U . . .
C12 C 0.27407(3) 0.66174(3) 0.03371(9) 0.01773(17) Uani 1 1 d . . . . .
H12A H 0.257748 0.670721 -0.037558 0.021 Uiso 1 1 calc R U . . .
H12B H 0.296313 0.679371 0.041070 0.021 Uiso 1 1 calc R U . . .
C13 C 0.25426(3) 0.59293(3) -0.00540(10) 0.02118(19) Uani 1 1 d . . . . .
H13A H 0.263677 0.566565 -0.022534 0.025 Uiso 1 1 calc R U . . .
H13B H 0.237494 0.600851 -0.076915 0.025 Uiso 1 1 calc R U . . .
C14 C 0.31434(3) 0.60768(3) 0.11623(9) 0.01515(16) Uani 1 1 d . . . . .
H14A H 0.337109 0.624697 0.121480 0.018 Uiso 1 1 calc R U . . .
H14B H 0.323428 0.581124 0.100413 0.018 Uiso 1 1 calc R U . . .
C15 C 0.28839(3) 0.62068(3) 0.00626(9) 0.01697(17) Uani 1 1 d . . . . .
H15 H 0.303415 0.620543 -0.074900 0.020 Uiso 1 1 calc R U . . .
C16 C 0.25804(3) 0.65392(3) 0.40347(8) 0.01151(14) Uani 1 1 d . . . . .
C17 C 0.27377(3) 0.62163(3) 0.60882(8) 0.01372(15) Uani 1 1 d . . . . .
H17 H 0.265106 0.637603 0.682612 0.016 Uiso 1 1 calc R U . . .
C18 C 0.30871(3) 0.59797(3) 0.64992(10) 0.01828(18) Uani 1 1 d . . . . .
H18A H 0.318577 0.583495 0.576845 0.027 Uiso 1 1 calc R U . . .
H18B H 0.301148 0.580034 0.717379 0.027 Uiso 1 1 calc R U . . .
H18C H 0.328794 0.615228 0.681871 0.027 Uiso 1 1 calc R U . . .
C19 C 0.24196(3) 0.59267(3) 0.57638(11) 0.0231(2) Uani 1 1 d . . . . .
H19A H 0.219630 0.606385 0.542078 0.035 Uiso 1 1 calc R U . . .
H19B H 0.234437 0.578729 0.653547 0.035 Uiso 1 1 calc R U . . .
H19C H 0.251496 0.574382 0.512786 0.035 Uiso 1 1 calc R U . . .
C20 C 0.20579(3) 0.67995(3) 0.52549(10) 0.02003(19) Uani 1 1 d . . . . .
H20 H 0.221439 0.671943 0.600836 0.024 Uiso 1 1 calc R U . . .
C21 C 0.16474(3) 0.66479(5) 0.53779(14) 0.0369(3) Uani 1 1 d . . . . .
H21A H 0.150275 0.671015 0.460428 0.055 Uiso 1 1 calc R U . . .
H21B H 0.152274 0.676790 0.611427 0.055 Uiso 1 1 calc R U . . .
H21C H 0.165334 0.636833 0.549426 0.055 Uiso 1 1 calc R U . . .
C22 C 0.20535(4) 0.72372(4) 0.51404(11) 0.0280(3) Uani 1 1 d . . . . .
H22A H 0.231503 0.733020 0.497854 0.042 Uiso 1 1 calc R U . . .
H22B H 0.195723 0.734941 0.593457 0.042 Uiso 1 1 calc R U . . .
H22C H 0.188551 0.731289 0.443458 0.042 Uiso 1 1 calc R U . . .
C23 C 0.35421(2) 0.70685(2) 0.71462(8) 0.01057(14) Uani 1 1 d . . . . .
C24 C 0.31659(3) 0.69276(3) 0.73765(8) 0.01171(14) Uani 1 1 d . . . . .
H24 H 0.310421 0.670526 0.786088 0.014 Uiso 1 1 calc R U . . .
C25 C 0.28989(3) 0.71702(3) 0.67715(9) 0.01447(16) Uani 1 1 d . . . . .
H25 H 0.262718 0.714258 0.678628 0.017 Uiso 1 1 calc R U . . .
C26 C 0.31060(3) 0.74616(3) 0.61392(9) 0.01570(16) Uani 1 1 d . . . . .
H26 H 0.299882 0.766434 0.564788 0.019 Uiso 1 1 calc R U . . .
C27 C 0.35041(3) 0.73980(3) 0.63678(9) 0.01340(15) Uani 1 1 d . . . . .
H27 H 0.370945 0.755086 0.605150 0.016 Uiso 1 1 calc R U . . .
C28 C 0.39061(2) 0.68664(3) 0.75984(8) 0.01125(14) Uani 1 1 d . . . . .
C29 C 0.42619(3) 0.71386(3) 0.75189(10) 0.01656(17) Uani 1 1 d . . . . .
H29 H 0.431266 0.720664 0.660936 0.020 Uiso 1 1 calc R U . . .
C30 C 0.46196(3) 0.69405(3) 0.80900(11) 0.0214(2) Uani 1 1 d . . . . .
H30A H 0.467333 0.670041 0.761563 0.026 Uiso 1 1 calc R U . . .
H30B H 0.484528 0.711185 0.799971 0.026 Uiso 1 1 calc R U . . .
C31 C 0.45571(3) 0.68459(4) 0.95066(11) 0.0257(2) Uani 1 1 d . . . . .
H31 H 0.479229 0.671883 0.985780 0.031 Uiso 1 1 calc R U . . .
C32 C 0.42117(3) 0.65781(4) 0.96561(10) 0.0237(2) Uani 1 1 d . . . . .
H32A H 0.416208 0.653131 1.057115 0.028 Uiso 1 1 calc R U . . .
H32B H 0.426734 0.632795 0.924595 0.028 Uiso 1 1 calc R U . . .
C33 C 0.38538(3) 0.67611(3) 0.90369(9) 0.01766(18) Uani 1 1 d . . . . .
H33 H 0.363027 0.658235 0.912969 0.021 Uiso 1 1 calc R U . . .
C34 C 0.41913(3) 0.75100(3) 0.82961(12) 0.0253(2) Uani 1 1 d . . . . .
H34A H 0.441933 0.767949 0.823736 0.030 Uiso 1 1 calc R U . . .
H34B H 0.396784 0.765014 0.794159 0.030 Uiso 1 1 calc R U . . .
C35 C 0.44752(4) 0.72169(4) 1.02497(13) 0.0353(3) Uani 1 1 d . . . . .
H35A H 0.469724 0.739390 1.018145 0.042 Uiso 1 1 calc R U . . .
H35B H 0.443393 0.715676 1.116069 0.042 Uiso 1 1 calc R U . . .
C36 C 0.37721(3) 0.71335(4) 0.97827(10) 0.0266(2) Uani 1 1 d . . . . .
H36A H 0.354002 0.725992 0.943211 0.032 Uiso 1 1 calc R U . . .
H36B H 0.372169 0.707054 1.068654 0.032 Uiso 1 1 calc R U . . .
C37 C 0.41144(4) 0.74080(4) 0.96936(12) 0.0305(3) Uani 1 1 d . . . . .
H37 H 0.405611 0.764809 1.018080 0.037 Uiso 1 1 calc R U . . .
C38 C 0.39462(2) 0.65229(3) 0.66783(9) 0.01139(14) Uani 1 1 d . . . . .
C39 C 0.41476(3) 0.61952(3) 0.68558(10) 0.01795(18) Uani 1 1 d . . . . .
H39A H 0.415137 0.600375 0.621058 0.022 Uiso 1 1 calc R U . . .
H39B H 0.428540 0.615602 0.762576 0.022 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 N3 1.9768(8) . ?
Ti1 N1 2.0562(8) . ?
Ti1 C27 2.3635(9) . ?
Ti1 C26 2.3713(9) . ?
Ti1 C2 2.3809(9) . ?
Ti1 C3 2.3846(10) . ?
Ti1 C23 2.4147(9) . ?
Ti1 C25 2.4149(9) . ?
Ti1 C4 2.4161(10) . ?
Ti1 C5 2.4198(9) . ?
Ti1 C24 2.4213(9) . ?
Ti1 C1 2.4347(9) . ?
N1 C16 1.4191(11) . ?
N1 C17 1.4873(12) . ?
N2 C16 1.2797(12) . ?
N2 C20 1.4604(13) . ?
N3 C38 1.3926(12) . ?
N3 H3 0.879(16) . ?
C1 C2 1.4138(13) . ?
C1 C5 1.4215(13) . ?
C1 C6 1.5150(13) . ?
C2 C3 1.4186(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.4054(16) . ?
C3 H3A 0.9500 . ?
C4 C5 1.4141(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C16 1.5488(12) . ?
C6 C11 1.5523(13) . ?
C6 C7 1.5564(13) . ?
C7 C8 1.5408(15) . ?
C7 C12 1.5428(14) . ?
C7 H7 1.0000 . ?
C8 C9 1.5296(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.5345(15) . ?
C9 C13 1.5353(15) . ?
C9 H9 1.0000 . ?
C10 C11 1.5412(13) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C14 1.5425(13) . ?
C11 H11 1.0000 . ?
C12 C15 1.5395(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C15 1.5345(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.5341(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 1.0000 . ?
C17 C18 1.5295(14) . ?
C17 C19 1.5345(14) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.5268(18) . ?
C20 C21 1.5273(16) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C27 1.4139(13) . ?
C23 C24 1.4179(12) . ?
C23 C28 1.5235(12) . ?
C24 C25 1.4063(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.4094(14) . ?
C25 H25 0.9500 . ?
C26 C27 1.4223(14) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C38 1.5429(13) . ?
C28 C29 1.5601(13) . ?
C28 C33 1.5654(13) . ?
C29 C30 1.5433(15) . ?
C29 C34 1.5473(14) . ?
C29 H29 1.0000 . ?
C30 C31 1.5394(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.5281(19) . ?
C31 C35 1.5347(16) . ?
C31 H31 1.0000 . ?
C32 C33 1.5416(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C36 1.5399(16) . ?
C33 H33 1.0000 . ?
C34 C37 1.534(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.5352(16) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.529(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37 1.0000 . ?
C38 C39 1.3505(13) . ?
C39 H39A 0.9500 . ?
C39 H39B 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
N3 Ti1 N1 104.04(3) . . ?
N3 Ti1 C27 90.32(3) . . ?
N1 Ti1 C27 141.37(3) . . ?
N3 Ti1 C26 123.67(3) . . ?
N1 Ti1 C26 114.32(3) . . ?
C27 Ti1 C26 34.96(3) . . ?
N3 Ti1 C2 80.39(3) . . ?
N1 Ti1 C2 91.68(3) . . ?
C27 Ti1 C2 126.37(3) . . ?
C26 Ti1 C2 134.68(3) . . ?
N3 Ti1 C3 81.13(4) . . ?
N1 Ti1 C3 125.40(3) . . ?
C27 Ti1 C3 91.83(3) . . ?
C26 Ti1 C3 105.68(4) . . ?
C2 Ti1 C3 34.64(3) . . ?
N3 Ti1 C23 68.29(3) . . ?
N1 Ti1 C23 119.64(3) . . ?
C27 Ti1 C23 34.40(3) . . ?
C26 Ti1 C23 57.42(3) . . ?
C2 Ti1 C23 139.59(3) . . ?
C3 Ti1 C23 112.73(3) . . ?
N3 Ti1 C25 120.04(3) . . ?
N1 Ti1 C25 84.93(3) . . ?
C27 Ti1 C25 57.21(3) . . ?
C26 Ti1 C25 34.24(3) . . ?
C2 Ti1 C25 159.52(3) . . ?
C3 Ti1 C25 139.74(4) . . ?
C23 Ti1 C25 56.84(3) . . ?
N3 Ti1 C4 112.92(4) . . ?
N1 Ti1 C4 123.88(3) . . ?
C27 Ti1 C4 80.10(3) . . ?
C26 Ti1 C4 77.97(4) . . ?
C2 Ti1 C4 56.75(4) . . ?
C3 Ti1 C4 34.04(4) . . ?
C23 Ti1 C4 112.74(3) . . ?
C25 Ti1 C4 109.09(4) . . ?
N3 Ti1 C5 135.18(4) . . ?
N1 Ti1 C5 90.42(3) . . ?
C27 Ti1 C5 104.40(3) . . ?
C26 Ti1 C5 85.37(3) . . ?
C2 Ti1 C5 56.64(3) . . ?
C3 Ti1 C5 56.75(4) . . ?
C23 Ti1 C5 138.57(3) . . ?
C25 Ti1 C5 103.12(3) . . ?
C4 Ti1 C5 34.00(4) . . ?
N3 Ti1 C24 86.60(3) . . ?
N1 Ti1 C24 87.97(3) . . ?
C27 Ti1 C24 56.80(3) . . ?
C26 Ti1 C24 56.70(3) . . ?
C2 Ti1 C24 166.50(3) . . ?
C3 Ti1 C24 146.30(3) . . ?
C23 Ti1 C24 34.10(3) . . ?
C25 Ti1 C24 33.81(3) . . ?
C4 Ti1 C24 133.28(3) . . ?
C5 Ti1 C24 136.85(3) . . ?
N3 Ti1 C1 111.57(3) . . ?
N1 Ti1 C1 71.38(3) . . ?
C27 Ti1 C1 136.11(3) . . ?
C26 Ti1 C1 118.73(3) . . ?
C2 Ti1 C1 34.12(3) . . ?
C3 Ti1 C1 57.07(3) . . ?
C23 Ti1 C1 168.93(3) . . ?
C25 Ti1 C1 127.00(3) . . ?
C4 Ti1 C1 56.61(3) . . ?
C5 Ti1 C1 34.05(3) . . ?
C24 Ti1 C1 154.97(3) . . ?
C16 N1 C17 118.08(7) . . ?
C16 N1 Ti1 114.08(6) . . ?
C17 N1 Ti1 125.24(6) . . ?
C16 N2 C20 122.22(8) . . ?
C38 N3 Ti1 133.17(6) . . ?
C38 N3 H3 110.7(10) . . ?
Ti1 N3 H3 115.0(10) . . ?
C2 C1 C5 106.89(8) . . ?
C2 C1 C6 128.90(8) . . ?
C5 C1 C6 123.33(8) . . ?
C2 C1 Ti1 70.86(5) . . ?
C5 C1 Ti1 72.40(5) . . ?
C6 C1 Ti1 113.72(6) . . ?
C1 C2 C3 108.76(9) . . ?
C1 C2 Ti1 75.02(5) . . ?
C3 C2 Ti1 72.82(5) . . ?
C1 C2 H2 125.6 . . ?
C3 C2 H2 125.6 . . ?
Ti1 C2 H2 118.4 . . ?
C4 C3 C2 107.68(9) . . ?
C4 C3 Ti1 74.21(6) . . ?
C2 C3 Ti1 72.54(5) . . ?
C4 C3 H3A 126.2 . . ?
C2 C3 H3A 126.2 . . ?
Ti1 C3 H3A 119.0 . . ?
C3 C4 C5 108.18(9) . . ?
C3 C4 Ti1 71.75(6) . . ?
C5 C4 Ti1 73.14(5) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 H4 125.9 . . ?
Ti1 C4 H4 120.9 . . ?
C4 C5 C1 108.44(9) . . ?
C4 C5 Ti1 72.85(5) . . ?
C1 C5 Ti1 73.55(5) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Ti1 C5 H5 119.6 . . ?
C1 C6 C16 99.02(7) . . ?
C1 C6 C11 112.58(7) . . ?
C16 C6 C11 112.68(7) . . ?
C1 C6 C7 111.35(7) . . ?
C16 C6 C7 113.86(7) . . ?
C11 C6 C7 107.34(7) . . ?
C8 C7 C12 107.99(8) . . ?
C8 C7 C6 111.43(8) . . ?
C12 C7 C6 109.18(8) . . ?
C8 C7 H7 109.4 . . ?
C12 C7 H7 109.4 . . ?
C6 C7 H7 109.4 . . ?
C9 C8 C7 110.07(8) . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8B 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
C8 C9 C10 109.08(8) . . ?
C8 C9 C13 109.18(9) . . ?
C10 C9 C13 110.08(9) . . ?
C8 C9 H9 109.5 . . ?
C10 C9 H9 109.5 . . ?
C13 C9 H9 109.5 . . ?
C9 C10 C11 110.54(8) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C14 107.62(7) . . ?
C10 C11 C6 109.54(8) . . ?
C14 C11 C6 111.11(7) . . ?
C10 C11 H11 109.5 . . ?
C14 C11 H11 109.5 . . ?
C6 C11 H11 109.5 . . ?
C15 C12 C7 110.05(8) . . ?
C15 C12 H12A 109.6 . . ?
C7 C12 H12A 109.7 . . ?
C15 C12 H12B 109.7 . . ?
C7 C12 H12B 109.6 . . ?
H12A C12 H12B 108.2 . . ?
C15 C13 C9 108.74(8) . . ?
C15 C13 H13A 109.9 . . ?
C9 C13 H13A 109.9 . . ?
C15 C13 H13B 109.9 . . ?
C9 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C15 C14 C11 110.05(8) . . ?
C15 C14 H14A 109.7 . . ?
C11 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C11 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C13 109.26(8) . . ?
C14 C15 C12 108.82(8) . . ?
C13 C15 C12 110.37(9) . . ?
C14 C15 H15 109.5 . . ?
C13 C15 H15 109.5 . . ?
C12 C15 H15 109.5 . . ?
N2 C16 N1 130.04(8) . . ?
N2 C16 C6 118.11(8) . . ?
N1 C16 C6 111.41(7) . . ?
N1 C17 C18 109.38(8) . . ?
N1 C17 C19 115.02(8) . . ?
C18 C17 C19 106.39(8) . . ?
N1 C17 H17 108.6 . . ?
C18 C17 H17 108.6 . . ?
C19 C17 H17 108.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C22 106.60(9) . . ?
N2 C20 C21 109.60(9) . . ?
C22 C20 C21 109.96(10) . . ?
N2 C20 H20 110.2 . . ?
C22 C20 H20 110.2 . . ?
C21 C20 H20 110.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C27 C23 C24 107.01(8) . . ?
C27 C23 C28 129.18(8) . . ?
C24 C23 C28 123.63(8) . . ?
C27 C23 Ti1 70.82(5) . . ?
C24 C23 Ti1 73.21(5) . . ?
C28 C23 Ti1 117.63(6) . . ?
C25 C24 C23 108.94(8) . . ?
C25 C24 Ti1 72.84(5) . . ?
C23 C24 Ti1 72.70(5) . . ?
C25 C24 H24 125.5 . . ?
C23 C24 H24 125.5 . . ?
Ti1 C24 H24 120.6 . . ?
C24 C25 C26 107.88(8) . . ?
C24 C25 Ti1 73.35(5) . . ?
C26 C25 Ti1 71.19(5) . . ?
C24 C25 H25 126.1 . . ?
C26 C25 H25 126.1 . . ?
Ti1 C25 H25 121.2 . . ?
C25 C26 C27 107.82(8) . . ?
C25 C26 Ti1 74.58(5) . . ?
C27 C26 Ti1 72.22(5) . . ?
C25 C26 H26 126.1 . . ?
C27 C26 H26 126.1 . . ?
Ti1 C26 H26 119.0 . . ?
C23 C27 C26 108.33(8) . . ?
C23 C27 Ti1 74.78(5) . . ?
C26 C27 Ti1 72.82(5) . . ?
C23 C27 H27 125.8 . . ?
C26 C27 H27 125.8 . . ?
Ti1 C27 H27 118.5 . . ?
C23 C28 C38 103.71(7) . . ?
C23 C28 C29 111.24(7) . . ?
C38 C28 C29 111.37(7) . . ?
C23 C28 C33 108.21(7) . . ?
C38 C28 C33 115.73(8) . . ?
C29 C28 C33 106.60(8) . . ?
C30 C29 C34 107.18(8) . . ?
C30 C29 C28 110.34(8) . . ?
C34 C29 C28 110.63(8) . . ?
C30 C29 H29 109.6 . . ?
C34 C29 H29 109.6 . . ?
C28 C29 H29 109.6 . . ?
C31 C30 C29 110.94(9) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.0 . . ?
C32 C31 C35 108.30(10) . . ?
C32 C31 C30 109.90(8) . . ?
C35 C31 C30 109.77(11) . . ?
C32 C31 H31 109.6 . . ?
C35 C31 H31 109.6 . . ?
C30 C31 H31 109.6 . . ?
C31 C32 C33 109.86(10) . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C33 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C36 C33 C32 106.34(9) . . ?
C36 C33 C28 108.41(9) . . ?
C32 C33 C28 114.21(8) . . ?
C36 C33 H33 109.3 . . ?
C32 C33 H33 109.3 . . ?
C28 C33 H33 109.3 . . ?
C37 C34 C29 109.86(10) . . ?
C37 C34 H34A 109.7 . . ?
C29 C34 H34A 109.7 . . ?
C37 C34 H34B 109.7 . . ?
C29 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C31 C35 C37 108.79(9) . . ?
C31 C35 H35A 109.9 . . ?
C37 C35 H35A 109.9 . . ?
C31 C35 H35B 109.9 . . ?
C37 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C37 C36 C33 110.51(9) . . ?
C37 C36 H36A 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 108.1 . . ?
C36 C37 C34 109.80(9) . . ?
C36 C37 C35 110.05(12) . . ?
C34 C37 C35 108.77(11) . . ?
C36 C37 H37 109.4 . . ?
C34 C37 H37 109.4 . . ?
C35 C37 H37 109.4 . . ?
C39 C38 N3 119.83(8) . . ?
C39 C38 C28 127.86(8) . . ?
N3 C38 C28 112.30(7) . . ?
C38 C39 H39A 120.0 . . ?
C38 C39 H39B 120.0 . . ?
H39A C39 H39B 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
C5 C1 C2 C3 -1.66(10) . . . . ?
C6 C1 C2 C3 -171.04(9) . . . . ?
Ti1 C1 C2 C3 -65.56(6) . . . . ?
C5 C1 C2 Ti1 63.90(6) . . . . ?
C6 C1 C2 Ti1 -105.48(9) . . . . ?
C1 C2 C3 C4 0.56(11) . . . . ?
Ti1 C2 C3 C4 -66.44(7) . . . . ?
C1 C2 C3 Ti1 67.00(6) . . . . ?
C2 C3 C4 C5 0.78(11) . . . . ?
Ti1 C3 C4 C5 -64.55(7) . . . . ?
C2 C3 C4 Ti1 65.33(7) . . . . ?
C3 C4 C5 C1 -1.82(11) . . . . ?
Ti1 C4 C5 C1 -65.46(6) . . . . ?
C3 C4 C5 Ti1 63.65(7) . . . . ?
C2 C1 C5 C4 2.13(10) . . . . ?
C6 C1 C5 C4 172.25(8) . . . . ?
Ti1 C1 C5 C4 65.01(7) . . . . ?
C2 C1 C5 Ti1 -62.88(6) . . . . ?
C6 C1 C5 Ti1 107.24(8) . . . . ?
C2 C1 C6 C16 108.96(10) . . . . ?
C5 C1 C6 C16 -58.86(10) . . . . ?
Ti1 C1 C6 C16 25.04(8) . . . . ?
C2 C1 C6 C11 -10.30(13) . . . . ?
C5 C1 C6 C11 -178.12(8) . . . . ?
Ti1 C1 C6 C11 -94.22(7) . . . . ?
C2 C1 C6 C7 -130.91(9) . . . . ?
C5 C1 C6 C7 61.27(11) . . . . ?
Ti1 C1 C6 C7 145.17(6) . . . . ?
C1 C6 C7 C8 -177.51(8) . . . . ?
C16 C6 C7 C8 -66.59(10) . . . . ?
C11 C6 C7 C8 58.85(10) . . . . ?
C1 C6 C7 C12 63.29(10) . . . . ?
C16 C6 C7 C12 174.21(8) . . . . ?
C11 C6 C7 C12 -60.35(10) . . . . ?
C12 C7 C8 C9 60.81(10) . . . . ?
C6 C7 C8 C9 -59.09(10) . . . . ?
C7 C8 C9 C10 58.03(11) . . . . ?
C7 C8 C9 C13 -62.30(10) . . . . ?
C8 C9 C10 C11 -60.03(11) . . . . ?
C13 C9 C10 C11 59.74(11) . . . . ?
C9 C10 C11 C14 -59.22(10) . . . . ?
C9 C10 C11 C6 61.68(10) . . . . ?
C1 C6 C11 C10 177.73(7) . . . . ?
C16 C6 C11 C10 66.76(9) . . . . ?
C7 C6 C11 C10 -59.38(9) . . . . ?
C1 C6 C11 C14 -63.50(9) . . . . ?
C16 C6 C11 C14 -174.47(7) . . . . ?
C7 C6 C11 C14 59.38(9) . . . . ?
C8 C7 C12 C15 -58.86(10) . . . . ?
C6 C7 C12 C15 62.45(10) . . . . ?
C8 C9 C13 C15 60.44(11) . . . . ?
C10 C9 C13 C15 -59.28(12) . . . . ?
C10 C11 C14 C15 60.53(10) . . . . ?
C6 C11 C14 C15 -59.39(10) . . . . ?
C11 C14 C15 C13 -62.15(10) . . . . ?
C11 C14 C15 C12 58.42(10) . . . . ?
C9 C13 C15 C14 60.36(11) . . . . ?
C9 C13 C15 C12 -59.25(11) . . . . ?
C7 C12 C15 C14 -60.60(10) . . . . ?
C7 C12 C15 C13 59.28(10) . . . . ?
C20 N2 C16 N1 9.49(16) . . . . ?
C20 N2 C16 C6 -162.18(9) . . . . ?
C17 N1 C16 N2 54.44(14) . . . . ?
Ti1 N1 C16 N2 -108.24(10) . . . . ?
C17 N1 C16 C6 -133.45(8) . . . . ?
Ti1 N1 C16 C6 63.87(8) . . . . ?
C1 C6 C16 N2 119.38(9) . . . . ?
C11 C6 C16 N2 -121.43(9) . . . . ?
C7 C6 C16 N2 1.13(12) . . . . ?
C1 C6 C16 N1 -53.78(9) . . . . ?
C11 C6 C16 N1 65.41(9) . . . . ?
C7 C6 C16 N1 -172.03(7) . . . . ?
C16 N1 C17 C18 142.11(8) . . . . ?
Ti1 N1 C17 C18 -57.33(10) . . . . ?
C16 N1 C17 C19 22.48(12) . . . . ?
Ti1 N1 C17 C19 -176.96(7) . . . . ?
C16 N2 C20 C22 101.54(11) . . . . ?
C16 N2 C20 C21 -139.50(11) . . . . ?
C27 C23 C24 C25 -1.13(10) . . . . ?
C28 C23 C24 C25 -176.70(8) . . . . ?
Ti1 C23 C24 C25 -64.31(6) . . . . ?
C27 C23 C24 Ti1 63.17(6) . . . . ?
C28 C23 C24 Ti1 -112.40(8) . . . . ?
C23 C24 C25 C26 0.97(10) . . . . ?
Ti1 C24 C25 C26 -63.25(7) . . . . ?
C23 C24 C25 Ti1 64.21(6) . . . . ?
C24 C25 C26 C27 -0.42(10) . . . . ?
Ti1 C25 C26 C27 -65.07(6) . . . . ?
C24 C25 C26 Ti1 64.66(6) . . . . ?
C24 C23 C27 C26 0.87(10) . . . . ?
C28 C23 C27 C26 176.11(8) . . . . ?
Ti1 C23 C27 C26 65.63(6) . . . . ?
C24 C23 C27 Ti1 -64.76(6) . . . . ?
C28 C23 C27 Ti1 110.48(9) . . . . ?
C25 C26 C27 C23 -0.29(10) . . . . ?
Ti1 C26 C27 C23 -66.93(6) . . . . ?
C25 C26 C27 Ti1 66.64(7) . . . . ?
C27 C23 C28 C38 -99.47(10) . . . . ?
C24 C23 C28 C38 75.06(10) . . . . ?
Ti1 C23 C28 C38 -12.44(8) . . . . ?
C27 C23 C28 C29 20.35(12) . . . . ?
C24 C23 C28 C29 -165.12(8) . . . . ?
Ti1 C23 C28 C29 107.38(7) . . . . ?
C27 C23 C28 C33 137.12(10) . . . . ?
C24 C23 C28 C33 -48.35(11) . . . . ?
Ti1 C23 C28 C33 -135.85(7) . . . . ?
C23 C28 C29 C30 175.06(8) . . . . ?
C38 C28 C29 C30 -69.78(10) . . . . ?
C33 C28 C29 C30 57.31(10) . . . . ?
C23 C28 C29 C34 56.63(11) . . . . ?
C38 C28 C29 C34 171.78(8) . . . . ?
C33 C28 C29 C34 -61.12(10) . . . . ?
C34 C29 C30 C31 58.99(12) . . . . ?
C28 C29 C30 C31 -61.53(11) . . . . ?
C29 C30 C31 C32 59.68(11) . . . . ?
C29 C30 C31 C35 -59.34(12) . . . . ?
C35 C31 C32 C33 64.18(12) . . . . ?
C30 C31 C32 C33 -55.74(11) . . . . ?
C31 C32 C33 C36 -62.93(11) . . . . ?
C31 C32 C33 C28 56.58(12) . . . . ?
C23 C28 C33 C36 -57.73(10) . . . . ?
C38 C28 C33 C36 -173.54(8) . . . . ?
C29 C28 C33 C36 62.00(10) . . . . ?
C23 C28 C33 C32 -176.08(9) . . . . ?
C38 C28 C33 C32 68.12(11) . . . . ?
C29 C28 C33 C32 -56.34(11) . . . . ?
C30 C29 C34 C37 -61.04(11) . . . . ?
C28 C29 C34 C37 59.29(11) . . . . ?
C32 C31 C35 C37 -60.63(15) . . . . ?
C30 C31 C35 C37 59.36(15) . . . . ?
C32 C33 C36 C37 60.43(11) . . . . ?
C28 C33 C36 C37 -62.80(11) . . . . ?
C33 C36 C37 C34 59.79(11) . . . . ?
C33 C36 C37 C35 -59.90(12) . . . . ?
C29 C34 C37 C36 -57.12(11) . . . . ?
C29 C34 C37 C35 63.35(12) . . . . ?
C31 C35 C37 C36 58.88(15) . . . . ?
C31 C35 C37 C34 -61.44(16) . . . . ?
Ti1 N3 C38 C39 152.66(8) . . . . ?
Ti1 N3 C38 C28 -27.66(12) . . . . ?
C23 C28 C38 C39 -159.32(10) . . . . ?
C29 C28 C38 C39 80.96(12) . . . . ?
C33 C28 C38 C39 -40.99(13) . . . . ?
C23 C28 C38 N3 21.04(10) . . . . ?
C29 C28 C38 N3 -98.69(9) . . . . ?
C33 C28 C38 N3 139.36(8) . . . . ?

_refine_diff_density_max         0.514
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_4b
_database_code_depnum_ccdc_archive 'CCDC 2402664'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-12-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     'Ti(C33H40N2)2 *C6D6'
_chemical_formula_sum            'C72 H80 D6 N4 Ti'
_chemical_formula_weight         1061.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
D D 0.0000 0.0000 '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                   10.7094(3)
_cell_length_b                   14.8769(5)
_cell_length_c                   19.1824(6)
_cell_angle_alpha                90.7480(17)
_cell_angle_beta                 100.9596(16)
_cell_angle_gamma                94.3094(16)
_cell_volume                     2990.80(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      74.48

_exptl_crystal_description       plate
_exptl_crystal_colour            'brown violet'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_F_000             1136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    1.546
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8928
_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     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            78260
_diffrn_reflns_av_unetI/netI     0.0268
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.347
_diffrn_reflns_theta_max         74.494
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12165
_reflns_number_gt                10699
_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 APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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+1.5000P] 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         12165
_refine_ls_number_parameters     698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_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 0.24610(2) 0.65573(2) 0.24500(2) 0.01295(7) Uani 1 1 d . . . . .
N1 N 0.18355(11) 0.76425(8) 0.44204(6) 0.0158(2) Uani 1 1 d . . . . .
N2 N 0.19865(10) 0.73391(8) 0.32441(6) 0.0138(2) Uani 1 1 d . . . . .
N3 N 0.23797(11) 0.82009(8) 0.06157(6) 0.0161(2) Uani 1 1 d . . . . .
N4 N 0.25943(10) 0.75878(8) 0.17435(6) 0.0138(2) Uani 1 1 d . . . . .
C1 C 0.39750(12) 0.63823(9) 0.35139(7) 0.0153(3) Uani 1 1 d . . . . .
C2 C 0.46115(13) 0.69025(10) 0.30506(7) 0.0172(3) Uani 1 1 d . . . . .
H2 H 0.493391 0.751561 0.312673 0.021 Uiso 1 1 calc R U . . .
C3 C 0.46805(13) 0.63518(11) 0.24607(8) 0.0202(3) Uani 1 1 d . . . . .
H3 H 0.505032 0.652961 0.206635 0.024 Uiso 1 1 calc R U . . .
C4 C 0.41089(14) 0.54945(10) 0.25550(8) 0.0204(3) Uani 1 1 d . . . . .
H4 H 0.402129 0.499185 0.223410 0.025 Uiso 1 1 calc R U . . .
C5 C 0.36865(13) 0.55056(10) 0.32072(8) 0.0176(3) Uani 1 1 d . . . . .
H5 H 0.327859 0.500968 0.340579 0.021 Uiso 1 1 calc R U . . .
C6 C 0.36380(12) 0.67580(9) 0.41875(7) 0.0140(3) Uani 1 1 d . . . . .
C7 C 0.32574(13) 0.59987(9) 0.46667(7) 0.0153(3) Uani 1 1 d . . . . .
C8 C 0.21262(13) 0.54587(10) 0.44223(8) 0.0187(3) Uani 1 1 d . . . . .
H8 H 0.167788 0.552353 0.395067 0.022 Uiso 1 1 calc R U . . .
C9 C 0.16418(14) 0.48296(10) 0.48528(9) 0.0221(3) Uani 1 1 d . . . . .
H9 H 0.088231 0.446393 0.466735 0.027 Uiso 1 1 calc R U . . .
C10 C 0.22571(15) 0.47295(10) 0.55522(9) 0.0236(3) Uani 1 1 d . . . . .
C11 C 0.33958(15) 0.52531(10) 0.57938(8) 0.0225(3) Uani 1 1 d . . . . .
H11 H 0.384198 0.518802 0.626589 0.027 Uiso 1 1 calc R U . . .
C12 C 0.38922(14) 0.58673(10) 0.53603(8) 0.0188(3) Uani 1 1 d . . . . .
H12 H 0.467938 0.620528 0.553842 0.023 Uiso 1 1 calc R U . . .
C13 C 0.17079(18) 0.40876(12) 0.60371(10) 0.0323(4) Uani 1 1 d . . . . .
H13A H 0.082560 0.388649 0.582007 0.048 Uiso 1 1 calc R U . . .
H13B H 0.172371 0.439429 0.649436 0.048 Uiso 1 1 calc R U . . .
H13C H 0.221715 0.356466 0.611240 0.048 Uiso 1 1 calc R U . . .
C14 C 0.48141(13) 0.73822(9) 0.45253(7) 0.0149(3) Uani 1 1 d . . . . .
C15 C 0.59697(13) 0.70034(10) 0.47675(8) 0.0186(3) Uani 1 1 d . . . . .
H15 H 0.598886 0.636603 0.476720 0.022 Uiso 1 1 calc R U . . .
C16 C 0.70854(14) 0.75407(10) 0.50076(8) 0.0216(3) Uani 1 1 d . . . . .
H16 H 0.785390 0.726528 0.517591 0.026 Uiso 1 1 calc R U . . .
C17 C 0.71016(14) 0.84769(11) 0.50068(8) 0.0234(3) Uani 1 1 d . . . . .
C18 C 0.59574(15) 0.88526(11) 0.47521(9) 0.0260(3) Uani 1 1 d . . . . .
H18 H 0.594447 0.949013 0.474107 0.031 Uiso 1 1 calc R U . . .
C19 C 0.48289(14) 0.83153(10) 0.45124(8) 0.0205(3) Uani 1 1 d . . . . .
H19 H 0.406266 0.859081 0.433865 0.025 Uiso 1 1 calc R U . . .
C20 C 0.83273(16) 0.90548(12) 0.52636(11) 0.0340(4) Uani 1 1 d . . . . .
H20A H 0.862721 0.932521 0.485606 0.051 Uiso 1 1 calc R U . . .
H20B H 0.897492 0.868129 0.551516 0.051 Uiso 1 1 calc R U . . .
H20C H 0.817550 0.953325 0.558634 0.051 Uiso 1 1 calc R U . . .
C21 C 0.24261(12) 0.72925(9) 0.39731(7) 0.0136(3) Uani 1 1 d . . . . .
C22 C 0.22812(13) 0.77026(10) 0.51848(7) 0.0173(3) Uani 1 1 d . . . . .
H22 H 0.314181 0.746439 0.531005 0.021 Uiso 1 1 calc R U . . .
C23 C 0.13338(15) 0.71590(11) 0.55522(8) 0.0232(3) Uani 1 1 d . . . . .
H23A H 0.130904 0.651318 0.541498 0.028 Uiso 1 1 calc R U . . .
H23B H 0.046933 0.736289 0.539161 0.028 Uiso 1 1 calc R U . . .
C24 C 0.17068(19) 0.72716(14) 0.63637(9) 0.0360(4) Uani 1 1 d . . . . .
H24A H 0.252063 0.699656 0.653003 0.043 Uiso 1 1 calc R U . . .
H24B H 0.104306 0.695007 0.658360 0.043 Uiso 1 1 calc R U . . .
C25 C 0.1857(2) 0.82696(14) 0.66022(9) 0.0406(5) Uani 1 1 d . . . . .
H25A H 0.101390 0.852174 0.649894 0.049 Uiso 1 1 calc R U . . .
H25B H 0.217571 0.832014 0.712168 0.049 Uiso 1 1 calc R U . . .
C26 C 0.27706(18) 0.88080(13) 0.62285(9) 0.0358(4) Uani 1 1 d . . . . .
H26A H 0.363839 0.860449 0.637626 0.043 Uiso 1 1 calc R U . . .
H26B H 0.279998 0.945370 0.636723 0.043 Uiso 1 1 calc R U . . .
C27 C 0.23594(15) 0.86944(10) 0.54256(8) 0.0236(3) Uani 1 1 d . . . . .
H27A H 0.297790 0.904751 0.519286 0.028 Uiso 1 1 calc R U . . .
H27B H 0.151461 0.893370 0.527563 0.028 Uiso 1 1 calc R U . . .
C28 C 0.09537(13) 0.79652(9) 0.30317(7) 0.0154(3) Uani 1 1 d . . . . .
H28 H 0.082164 0.799160 0.250232 0.018 Uiso 1 1 calc R U . . .
C29 C -0.03523(13) 0.76527(10) 0.32003(8) 0.0178(3) Uani 1 1 d . . . . .
H29A H -0.029418 0.765297 0.372163 0.021 Uiso 1 1 calc R U . . .
H29B H -0.060259 0.702847 0.301349 0.021 Uiso 1 1 calc R U . . .
C30 C -0.13711(14) 0.82752(11) 0.28679(8) 0.0234(3) Uani 1 1 d . . . . .
H30A H -0.147913 0.823665 0.234392 0.028 Uiso 1 1 calc R U . . .
H30B H -0.219765 0.807442 0.299725 0.028 Uiso 1 1 calc R U . . .
C31 C -0.09919(15) 0.92510(11) 0.31251(9) 0.0249(3) Uani 1 1 d . . . . .
H31A H -0.163656 0.964507 0.288451 0.030 Uiso 1 1 calc R U . . .
H31B H -0.096716 0.930131 0.364275 0.030 Uiso 1 1 calc R U . . .
C32 C 0.03138(15) 0.95613(10) 0.29678(8) 0.0217(3) Uani 1 1 d . . . . .
H32A H 0.055783 1.018700 0.315256 0.026 Uiso 1 1 calc R U . . .
H32B H 0.027007 0.955684 0.244754 0.026 Uiso 1 1 calc R U . . .
C33 C 0.13259(14) 0.89436(9) 0.33115(8) 0.0177(3) Uani 1 1 d . . . . .
H33A H 0.140155 0.896987 0.383390 0.021 Uiso 1 1 calc R U . . .
H33B H 0.216395 0.915200 0.320007 0.021 Uiso 1 1 calc R U . . .
C34 C 0.09815(12) 0.61579(9) 0.13751(7) 0.0141(3) Uani 1 1 d . . . . .
C35 C 0.02603(12) 0.63455(9) 0.19013(7) 0.0152(3) Uani 1 1 d . . . . .
H35 H -0.026845 0.683060 0.190028 0.018 Uiso 1 1 calc R U . . .
C36 C 0.04621(13) 0.56909(10) 0.24241(8) 0.0173(3) Uani 1 1 d . . . . .
H36 H 0.010837 0.566274 0.284216 0.021 Uiso 1 1 calc R U . . .
C37 C 0.12813(13) 0.50847(9) 0.22182(8) 0.0177(3) Uani 1 1 d . . . . .
H37 H 0.156916 0.457146 0.247156 0.021 Uiso 1 1 calc R U . . .
C38 C 0.16021(13) 0.53688(9) 0.15719(7) 0.0162(3) Uani 1 1 d . . . . .
H38 H 0.214100 0.508020 0.131397 0.019 Uiso 1 1 calc R U . . .
C39 C 0.10719(12) 0.67624(9) 0.07555(7) 0.0135(3) Uani 1 1 d . . . . .
C40 C 0.16271(13) 0.62762(9) 0.01789(7) 0.0142(3) Uani 1 1 d . . . . .
C41 C 0.29105(13) 0.60896(9) 0.03488(8) 0.0170(3) Uani 1 1 d . . . . .
H41 H 0.337948 0.622848 0.081468 0.020 Uiso 1 1 calc R U . . .
C42 C 0.35118(14) 0.57063(10) -0.01490(8) 0.0204(3) Uani 1 1 d . . . . .
H42 H 0.438273 0.558612 -0.001722 0.024 Uiso 1 1 calc R U . . .
C43 C 0.28621(15) 0.54953(10) -0.08366(8) 0.0222(3) Uani 1 1 d . . . . .
C44 C 0.15929(14) 0.56896(10) -0.10100(8) 0.0207(3) Uani 1 1 d . . . . .
H44 H 0.113050 0.555829 -0.147844 0.025 Uiso 1 1 calc R U . . .
C45 C 0.09833(13) 0.60726(9) -0.05121(8) 0.0169(3) Uani 1 1 d . . . . .
H45 H 0.011430 0.619674 -0.064676 0.020 Uiso 1 1 calc R U . . .
C46 C 0.35065(18) 0.50597(14) -0.13747(10) 0.0361(4) Uani 1 1 d . . . . .
H46A H 0.442140 0.524654 -0.126999 0.054 Uiso 1 1 calc R U . . .
H46B H 0.313475 0.524769 -0.185215 0.054 Uiso 1 1 calc R U . . .
H46C H 0.338142 0.440226 -0.135092 0.054 Uiso 1 1 calc R U . . .
C47 C -0.02813(13) 0.70702(9) 0.05177(7) 0.0145(3) Uani 1 1 d . . . . .
C48 C -0.12905(13) 0.64505(10) 0.02133(7) 0.0171(3) Uani 1 1 d . . . . .
H48 H -0.112654 0.584645 0.011916 0.021 Uiso 1 1 calc R U . . .
C49 C -0.25303(14) 0.67080(10) 0.00471(8) 0.0211(3) Uani 1 1 d . . . . .
H49 H -0.319832 0.627935 -0.016938 0.025 Uiso 1 1 calc R U . . .
C50 C -0.28142(14) 0.75823(11) 0.01915(9) 0.0240(3) Uani 1 1 d . . . . .
C51 C -0.18186(14) 0.81829(10) 0.05267(9) 0.0228(3) Uani 1 1 d . . . . .
H51 H -0.199183 0.877620 0.064731 0.027 Uiso 1 1 calc R U . . .
C52 C -0.05746(14) 0.79329(10) 0.06889(8) 0.0185(3) Uani 1 1 d . . . . .
H52 H 0.008685 0.835677 0.092030 0.022 Uiso 1 1 calc R U . . .
C53 C -0.41507(16) 0.78686(13) -0.00052(11) 0.0353(4) Uani 1 1 d . . . . .
H53A H -0.444911 0.779053 -0.051949 0.053 Uiso 1 1 calc R U . . .
H53B H -0.415875 0.850408 0.013371 0.053 Uiso 1 1 calc R U . . .
H53C H -0.471502 0.749764 0.024205 0.053 Uiso 1 1 calc R U . . .
C54 C 0.20542(12) 0.75846(9) 0.10228(7) 0.0137(3) Uani 1 1 d . . . . .
C55 C 0.17670(13) 0.82832(9) -0.01253(7) 0.0156(3) Uani 1 1 d . . . . .
H55 H 0.103015 0.781845 -0.024990 0.019 Uiso 1 1 calc R U . . .
C56 C 0.27338(14) 0.81467(10) -0.06043(8) 0.0196(3) Uani 1 1 d . . . . .
H56A H 0.347996 0.859010 -0.046471 0.024 Uiso 1 1 calc R U . . .
H56B H 0.303603 0.753503 -0.053986 0.024 Uiso 1 1 calc R U . . .
C57 C 0.21438(16) 0.82601(12) -0.13830(8) 0.0261(3) Uani 1 1 d . . . . .
H57A H 0.145757 0.777470 -0.153569 0.031 Uiso 1 1 calc R U . . .
H57B H 0.280260 0.820102 -0.167592 0.031 Uiso 1 1 calc R U . . .
C58 C 0.15924(17) 0.91752(12) -0.15076(9) 0.0285(4) Uani 1 1 d . . . . .
H58A H 0.229625 0.965831 -0.142581 0.034 Uiso 1 1 calc R U . . .
H58B H 0.114223 0.919970 -0.200721 0.034 Uiso 1 1 calc R U . . .
C59 C 0.06671(15) 0.93372(10) -0.10139(8) 0.0227(3) Uani 1 1 d . . . . .
H59A H -0.009404 0.890403 -0.113946 0.027 Uiso 1 1 calc R U . . .
H59B H 0.038274 0.995386 -0.107792 0.027 Uiso 1 1 calc R U . . .
C60 C 0.12931(14) 0.92270(10) -0.02356(8) 0.0195(3) Uani 1 1 d . . . . .
H60A H 0.066740 0.932140 0.007240 0.023 Uiso 1 1 calc R U . . .
H60B H 0.201976 0.968694 -0.009930 0.023 Uiso 1 1 calc R U . . .
C61 C 0.34177(13) 0.84255(10) 0.20176(7) 0.0168(3) Uani 1 1 d . . . . .
H61 H 0.361634 0.837715 0.254600 0.020 Uiso 1 1 calc R U . . .
C62 C 0.47131(14) 0.85199(11) 0.17824(8) 0.0223(3) Uani 1 1 d . . . . .
H62A H 0.514807 0.795848 0.188236 0.027 Uiso 1 1 calc R U . . .
H62B H 0.457918 0.861265 0.126415 0.027 Uiso 1 1 calc R U . . .
C63 C 0.55524(16) 0.93174(12) 0.21755(9) 0.0312(4) Uani 1 1 d . . . . .
H63A H 0.574198 0.919887 0.269001 0.037 Uiso 1 1 calc R U . . .
H63B H 0.637152 0.937790 0.200629 0.037 Uiso 1 1 calc R U . . .
C64 C 0.49105(17) 1.01919(12) 0.20605(10) 0.0324(4) Uani 1 1 d . . . . .
H64A H 0.480126 1.034596 0.155315 0.039 Uiso 1 1 calc R U . . .
H64B H 0.545714 1.068514 0.234358 0.039 Uiso 1 1 calc R U . . .
C65 C 0.36111(17) 1.01050(11) 0.22801(9) 0.0287(4) Uani 1 1 d . . . . .
H65A H 0.318738 1.067082 0.217950 0.034 Uiso 1 1 calc R U . . .
H65B H 0.372651 1.000666 0.279705 0.034 Uiso 1 1 calc R U . . .
C66 C 0.27669(14) 0.93130(10) 0.18736(8) 0.0200(3) Uani 1 1 d . . . . .
H66A H 0.261428 0.942597 0.135807 0.024 Uiso 1 1 calc R U . . .
H66B H 0.193149 0.926096 0.202524 0.024 Uiso 1 1 calc R U . . .
C67 C 0.2308(3) 0.24342(18) 0.30342(12) 0.0577(6) Uani 1 1 d . . . . .
D67 D 0.188196 0.228973 0.341437 0.069 Uiso 1 1 calc R U . . .
C68 C 0.1617(2) 0.24894(16) 0.23526(12) 0.0523(6) Uani 1 1 d . . . . .
D68 D 0.071462 0.237937 0.226513 0.063 Uiso 1 1 calc R U . . .
C69 C 0.2222(2) 0.27010(14) 0.18039(12) 0.0494(5) Uani 1 1 d . . . . .
D69 D 0.174210 0.273050 0.133542 0.059 Uiso 1 1 calc R U . . .
C70 C 0.3522(3) 0.28707(15) 0.19295(13) 0.0534(6) Uani 1 1 d . . . . .
D70 D 0.394212 0.302732 0.154931 0.064 Uiso 1 1 calc R U . . .
C71 C 0.4227(3) 0.28133(18) 0.26159(14) 0.0601(6) Uani 1 1 d . . . . .
D71 D 0.512847 0.292960 0.270410 0.072 Uiso 1 1 calc R U . . .
C72 C 0.3616(3) 0.25889(18) 0.31616(12) 0.0585(6) Uani 1 1 d . . . . .
D72 D 0.409447 0.253982 0.362842 0.070 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 N2 2.0659(11) . ?
Ti1 N4 2.0742(12) . ?
Ti1 C1 2.3834(13) . ?
Ti1 C2 2.3860(14) . ?
Ti1 C35 2.3872(13) . ?
Ti1 C34 2.3874(13) . ?
Ti1 C36 2.4061(14) . ?
Ti1 C3 2.4154(14) . ?
Ti1 C38 2.4287(14) . ?
Ti1 C5 2.4337(14) . ?
Ti1 C37 2.4368(14) . ?
Ti1 C4 2.4387(14) . ?
N1 C21 1.2851(18) . ?
N1 C22 1.4525(18) . ?
N2 C21 1.3926(18) . ?
N2 C28 1.5001(17) . ?
N3 C54 1.2830(18) . ?
N3 C55 1.4588(17) . ?
N4 C54 1.3932(17) . ?
N4 C61 1.4995(17) . ?
C1 C5 1.412(2) . ?
C1 C2 1.422(2) . ?
C1 C6 1.5170(19) . ?
C2 C3 1.405(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.402(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.409(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C14 1.5384(19) . ?
C6 C7 1.5452(19) . ?
C6 C21 1.5642(18) . ?
C7 C12 1.398(2) . ?
C7 C8 1.400(2) . ?
C8 C9 1.392(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(2) . ?
C10 C13 1.507(2) . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.388(2) . ?
C14 C15 1.399(2) . ?
C15 C16 1.384(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.392(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(2) . ?
C17 C20 1.509(2) . ?
C18 C19 1.395(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 C23 1.531(2) . ?
C22 C27 1.532(2) . ?
C22 H22 1.0000 . ?
C23 C24 1.536(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.535(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.509(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.523(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.5347(19) . ?
C28 C33 1.5417(19) . ?
C28 H28 1.0000 . ?
C29 C30 1.5354(19) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.527(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.525(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.5321(19) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C38 1.4127(19) . ?
C34 C35 1.4195(19) . ?
C34 C39 1.5131(19) . ?
C35 C36 1.405(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.407(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.410(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C47 1.5401(18) . ?
C39 C40 1.5473(18) . ?
C39 C54 1.5655(18) . ?
C40 C45 1.3909(19) . ?
C40 C41 1.4006(19) . ?
C41 C42 1.388(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.389(2) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(2) . ?
C43 C46 1.511(2) . ?
C44 C45 1.394(2) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C52 1.3938(19) . ?
C47 C48 1.3983(19) . ?
C48 C49 1.389(2) . ?
C48 H48 0.9500 . ?
C49 C50 1.394(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(2) . ?
C50 C53 1.504(2) . ?
C51 C52 1.389(2) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C55 C56 1.5317(19) . ?
C55 C60 1.5323(19) . ?
C55 H55 1.0000 . ?
C56 C57 1.524(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.528(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.524(2) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C60 1.532(2) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.536(2) . ?
C61 C66 1.543(2) . ?
C61 H61 1.0000 . ?
C62 C63 1.531(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.516(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.526(2) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.537(2) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C72 1.376(4) . ?
C67 C68 1.381(3) . ?
C67 D67 0.9500 . ?
C68 C69 1.365(3) . ?
C68 D68 0.9500 . ?
C69 C70 1.370(4) . ?
C69 D69 0.9500 . ?
C70 C71 1.395(3) . ?
C70 D70 0.9500 . ?
C71 C72 1.368(4) . ?
C71 D71 0.9500 . ?
C72 D72 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
N2 Ti1 N4 96.56(5) . . ?
N2 Ti1 C1 71.87(5) . . ?
N4 Ti1 C1 124.51(5) . . ?
N2 Ti1 C2 85.15(5) . . ?
N4 Ti1 C2 91.94(5) . . ?
C1 Ti1 C2 34.70(5) . . ?
N2 Ti1 C35 89.71(5) . . ?
N4 Ti1 C35 86.31(5) . . ?
C1 Ti1 C35 144.84(5) . . ?
C2 Ti1 C35 174.35(5) . . ?
N2 Ti1 C34 121.93(5) . . ?
N4 Ti1 C34 72.07(5) . . ?
C1 Ti1 C34 159.27(5) . . ?
C2 Ti1 C34 149.21(5) . . ?
C35 Ti1 C34 34.59(5) . . ?
N2 Ti1 C36 86.63(5) . . ?
N4 Ti1 C36 120.40(5) . . ?
C1 Ti1 C36 113.01(5) . . ?
C2 Ti1 C36 147.34(5) . . ?
C35 Ti1 C36 34.10(5) . . ?
C34 Ti1 C36 57.08(5) . . ?
N2 Ti1 C3 119.17(5) . . ?
N4 Ti1 C3 87.96(5) . . ?
C1 Ti1 C3 56.96(5) . . ?
C2 Ti1 C3 34.02(5) . . ?
C35 Ti1 C3 151.03(5) . . ?
C34 Ti1 C3 117.10(5) . . ?
C36 Ti1 C3 140.48(5) . . ?
N2 Ti1 C38 142.44(5) . . ?
N4 Ti1 C38 97.11(5) . . ?
C1 Ti1 C38 125.41(5) . . ?
C2 Ti1 C38 129.03(5) . . ?
C35 Ti1 C38 56.58(5) . . ?
C34 Ti1 C38 34.10(4) . . ?
C36 Ti1 C38 56.39(5) . . ?
C3 Ti1 C38 96.14(5) . . ?
N2 Ti1 C5 97.77(5) . . ?
N4 Ti1 C5 143.77(5) . . ?
C1 Ti1 C5 34.06(5) . . ?
C2 Ti1 C5 56.53(5) . . ?
C35 Ti1 C5 126.76(5) . . ?
C34 Ti1 C5 125.22(5) . . ?
C36 Ti1 C5 93.55(5) . . ?
C3 Ti1 C5 56.06(5) . . ?
C38 Ti1 C5 91.43(5) . . ?
N2 Ti1 C37 115.70(5) . . ?
N4 Ti1 C37 127.98(5) . . ?
C1 Ti1 C37 104.55(5) . . ?
C2 Ti1 C37 128.41(5) . . ?
C35 Ti1 C37 56.22(5) . . ?
C34 Ti1 C37 56.49(5) . . ?
C36 Ti1 C37 33.78(5) . . ?
C3 Ti1 C37 107.56(5) . . ?
C38 Ti1 C37 33.68(5) . . ?
C5 Ti1 C37 73.51(5) . . ?
N2 Ti1 C4 128.07(5) . . ?
N4 Ti1 C4 115.96(5) . . ?
C1 Ti1 C4 56.51(5) . . ?
C2 Ti1 C4 56.19(5) . . ?
C35 Ti1 C4 129.32(5) . . ?
C34 Ti1 C4 106.67(5) . . ?
C36 Ti1 C4 107.17(5) . . ?
C3 Ti1 C4 33.56(5) . . ?
C38 Ti1 C4 75.05(5) . . ?
C5 Ti1 C4 33.62(5) . . ?
C37 Ti1 C4 75.59(5) . . ?
C21 N1 C22 125.19(12) . . ?
C21 N2 C28 114.93(11) . . ?
C21 N2 Ti1 127.35(9) . . ?
C28 N2 Ti1 117.39(8) . . ?
C54 N3 C55 124.15(12) . . ?
C54 N4 C61 114.80(11) . . ?
C54 N4 Ti1 127.68(9) . . ?
C61 N4 Ti1 117.44(8) . . ?
C5 C1 C2 107.31(12) . . ?
C5 C1 C6 128.68(13) . . ?
C2 C1 C6 123.94(12) . . ?
C5 C1 Ti1 74.92(8) . . ?
C2 C1 Ti1 72.75(8) . . ?
C6 C1 Ti1 115.60(8) . . ?
C3 C2 C1 108.10(13) . . ?
C3 C2 Ti1 74.14(8) . . ?
C1 C2 Ti1 72.55(8) . . ?
C3 C2 H2 126.0 . . ?
C1 C2 H2 126.0 . . ?
Ti1 C2 H2 119.2 . . ?
C4 C3 C2 108.14(13) . . ?
C4 C3 Ti1 74.13(8) . . ?
C2 C3 Ti1 71.84(8) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Ti1 C3 H3 119.9 . . ?
C3 C4 C5 108.34(13) . . ?
C3 C4 Ti1 72.31(8) . . ?
C5 C4 Ti1 72.99(8) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 H4 125.8 . . ?
Ti1 C4 H4 120.6 . . ?
C4 C5 C1 108.08(13) . . ?
C4 C5 Ti1 73.39(8) . . ?
C1 C5 Ti1 71.02(8) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Ti1 C5 H5 121.4 . . ?
C1 C6 C14 104.61(11) . . ?
C1 C6 C7 111.67(11) . . ?
C14 C6 C7 114.96(11) . . ?
C1 C6 C21 108.11(11) . . ?
C14 C6 C21 111.73(11) . . ?
C7 C6 C21 105.70(10) . . ?
C12 C7 C8 116.96(13) . . ?
C12 C7 C6 124.55(13) . . ?
C8 C7 C6 118.16(12) . . ?
C9 C8 C7 121.68(14) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C10 120.80(14) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C9 C10 C11 117.72(14) . . ?
C9 C10 C13 121.46(15) . . ?
C11 C10 C13 120.82(15) . . ?
C12 C11 C10 121.46(14) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C7 121.31(14) . . ?
C11 C12 H12 119.3 . . ?
C7 C12 H12 119.3 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 117.84(13) . . ?
C19 C14 C6 122.69(12) . . ?
C15 C14 C6 118.86(12) . . ?
C16 C15 C14 121.19(14) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C17 121.19(14) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 117.56(14) . . ?
C18 C17 C20 121.78(15) . . ?
C16 C17 C20 120.65(14) . . ?
C17 C18 C19 121.54(14) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C18 120.65(14) . . ?
C14 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C21 N2 121.19(12) . . ?
N1 C21 C6 124.10(12) . . ?
N2 C21 C6 114.67(11) . . ?
N1 C22 C23 109.61(12) . . ?
N1 C22 C27 108.38(12) . . ?
C23 C22 C27 109.07(12) . . ?
N1 C22 H22 109.9 . . ?
C23 C22 H22 109.9 . . ?
C27 C22 H22 109.9 . . ?
C22 C23 C24 111.33(14) . . ?
C22 C23 H23A 109.4 . . ?
C24 C23 H23A 109.4 . . ?
C22 C23 H23B 109.4 . . ?
C24 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C23 C24 C25 111.52(14) . . ?
C23 C24 H24A 109.3 . . ?
C25 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
C25 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.42(14) . . ?
C26 C25 H25A 109.3 . . ?
C24 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C24 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 110.85(15) . . ?
C25 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C22 111.47(13) . . ?
C26 C27 H27A 109.3 . . ?
C22 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C22 C27 H27B 109.3 . . ?
H27A C27 H27B 108.0 . . ?
N2 C28 C29 115.60(11) . . ?
N2 C28 C33 113.83(11) . . ?
C29 C28 C33 109.21(11) . . ?
N2 C28 H28 105.8 . . ?
C29 C28 H28 105.8 . . ?
C33 C28 H28 105.8 . . ?
C28 C29 C30 110.84(12) . . ?
C28 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C31 C30 C29 110.86(12) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 110.54(12) . . ?
C32 C31 H31A 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 108.1 . . ?
C31 C32 C33 110.82(12) . . ?
C31 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C28 110.04(12) . . ?
C32 C33 H33A 109.7 . . ?
C28 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
C28 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C38 C34 C35 107.41(12) . . ?
C38 C34 C39 129.37(12) . . ?
C35 C34 C39 123.13(12) . . ?
C38 C34 Ti1 74.55(8) . . ?
C35 C34 Ti1 72.69(7) . . ?
C39 C34 Ti1 115.75(8) . . ?
C36 C35 C34 108.33(12) . . ?
C36 C35 Ti1 73.69(8) . . ?
C34 C35 Ti1 72.71(7) . . ?
C36 C35 H35 125.8 . . ?
C34 C35 H35 125.8 . . ?
Ti1 C35 H35 119.6 . . ?
C35 C36 C37 107.85(12) . . ?
C35 C36 Ti1 72.21(8) . . ?
C37 C36 Ti1 74.31(8) . . ?
C35 C36 H36 126.1 . . ?
C37 C36 H36 126.1 . . ?
Ti1 C36 H36 119.3 . . ?
C36 C37 C38 108.38(12) . . ?
C36 C37 Ti1 71.92(8) . . ?
C38 C37 Ti1 72.84(8) . . ?
C36 C37 H37 125.8 . . ?
C38 C37 H37 125.8 . . ?
Ti1 C37 H37 121.2 . . ?
C37 C38 C34 108.01(12) . . ?
C37 C38 Ti1 73.48(8) . . ?
C34 C38 Ti1 71.35(8) . . ?
C37 C38 H38 126.0 . . ?
C34 C38 H38 126.0 . . ?
Ti1 C38 H38 120.9 . . ?
C34 C39 C47 104.96(10) . . ?
C34 C39 C40 111.11(11) . . ?
C47 C39 C40 115.83(11) . . ?
C34 C39 C54 108.55(11) . . ?
C47 C39 C54 111.02(11) . . ?
C40 C39 C54 105.28(10) . . ?
C45 C40 C41 117.29(13) . . ?
C45 C40 C39 125.16(12) . . ?
C41 C40 C39 117.35(12) . . ?
C42 C41 C40 121.40(13) . . ?
C42 C41 H41 119.3 . . ?
C40 C41 H41 119.3 . . ?
C41 C42 C43 121.15(13) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 H42 119.4 . . ?
C42 C43 C44 117.64(13) . . ?
C42 C43 C46 121.23(15) . . ?
C44 C43 C46 121.13(15) . . ?
C43 C44 C45 121.48(14) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C40 C45 C44 121.03(13) . . ?
C40 C45 H45 119.5 . . ?
C44 C45 H45 119.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C52 C47 C48 117.72(12) . . ?
C52 C47 C39 121.22(12) . . ?
C48 C47 C39 120.43(12) . . ?
C49 C48 C47 120.76(13) . . ?
C49 C48 H48 119.6 . . ?
C47 C48 H48 119.6 . . ?
C48 C49 C50 121.36(14) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C51 C50 C49 117.67(13) . . ?
C51 C50 C53 120.92(15) . . ?
C49 C50 C53 121.41(15) . . ?
C50 C51 C52 121.28(14) . . ?
C50 C51 H51 119.4 . . ?
C52 C51 H51 119.4 . . ?
C51 C52 C47 121.07(14) . . ?
C51 C52 H52 119.5 . . ?
C47 C52 H52 119.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N3 C54 N4 121.57(12) . . ?
N3 C54 C39 123.60(12) . . ?
N4 C54 C39 114.80(11) . . ?
N3 C55 C56 109.48(11) . . ?
N3 C55 C60 109.40(11) . . ?
C56 C55 C60 109.00(12) . . ?
N3 C55 H55 109.6 . . ?
C56 C55 H55 109.6 . . ?
C60 C55 H55 109.6 . . ?
C57 C56 C55 111.17(12) . . ?
C57 C56 H56A 109.4 . . ?
C55 C56 H56A 109.4 . . ?
C57 C56 H56B 109.4 . . ?
C55 C56 H56B 109.4 . . ?
H56A C56 H56B 108.0 . . ?
C56 C57 C58 111.74(13) . . ?
C56 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
C56 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 107.9 . . ?
C59 C58 C57 111.25(13) . . ?
C59 C58 H58A 109.4 . . ?
C57 C58 H58A 109.4 . . ?
C59 C58 H58B 109.4 . . ?
C57 C58 H58B 109.4 . . ?
H58A C58 H58B 108.0 . . ?
C58 C59 C60 111.18(13) . . ?
C58 C59 H59A 109.4 . . ?
C60 C59 H59A 109.4 . . ?
C58 C59 H59B 109.4 . . ?
C60 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 C55 110.44(12) . . ?
C59 C60 H60A 109.6 . . ?
C55 C60 H60A 109.6 . . ?
C59 C60 H60B 109.6 . . ?
C55 C60 H60B 109.6 . . ?
H60A C60 H60B 108.1 . . ?
N4 C61 C62 114.78(12) . . ?
N4 C61 C66 114.92(11) . . ?
C62 C61 C66 108.86(12) . . ?
N4 C61 H61 105.8 . . ?
C62 C61 H61 105.8 . . ?
C66 C61 H61 105.8 . . ?
C63 C62 C61 110.52(13) . . ?
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 . . ?
C64 C63 C62 111.74(13) . . ?
C64 C63 H63A 109.3 . . ?
C62 C63 H63A 109.3 . . ?
C64 C63 H63B 109.3 . . ?
C62 C63 H63B 109.3 . . ?
H63A C63 H63B 107.9 . . ?
C63 C64 C65 110.61(14) . . ?
C63 C64 H64A 109.5 . . ?
C65 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C65 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C64 C65 C66 110.51(13) . . ?
C64 C65 H65A 109.5 . . ?
C66 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 108.1 . . ?
C65 C66 C61 110.34(13) . . ?
C65 C66 H66A 109.6 . . ?
C61 C66 H66A 109.6 . . ?
C65 C66 H66B 109.6 . . ?
C61 C66 H66B 109.6 . . ?
H66A C66 H66B 108.1 . . ?
C72 C67 C68 119.9(2) . . ?
C72 C67 D67 120.1 . . ?
C68 C67 D67 120.1 . . ?
C69 C68 C67 120.4(2) . . ?
C69 C68 D68 119.8 . . ?
C67 C68 D68 119.8 . . ?
C68 C69 C70 120.0(2) . . ?
C68 C69 D69 120.0 . . ?
C70 C69 D69 120.0 . . ?
C69 C70 C71 120.0(2) . . ?
C69 C70 D70 120.0 . . ?
C71 C70 D70 120.0 . . ?
C72 C71 C70 119.8(2) . . ?
C72 C71 D71 120.1 . . ?
C70 C71 D71 120.1 . . ?
C71 C72 C67 120.0(2) . . ?
C71 C72 D72 120.0 . . ?
C67 C72 D72 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
C5 C1 C2 C3 1.37(15) . . . . ?
C6 C1 C2 C3 -175.82(12) . . . . ?
Ti1 C1 C2 C3 -66.16(10) . . . . ?
C5 C1 C2 Ti1 67.53(9) . . . . ?
C6 C1 C2 Ti1 -109.66(12) . . . . ?
C1 C2 C3 C4 -0.66(16) . . . . ?
Ti1 C2 C3 C4 -65.77(10) . . . . ?
C1 C2 C3 Ti1 65.12(9) . . . . ?
C2 C3 C4 C5 -0.31(16) . . . . ?
Ti1 C3 C4 C5 -64.58(10) . . . . ?
C2 C3 C4 Ti1 64.27(10) . . . . ?
C3 C4 C5 C1 1.17(16) . . . . ?
Ti1 C4 C5 C1 -62.97(9) . . . . ?
C3 C4 C5 Ti1 64.14(10) . . . . ?
C2 C1 C5 C4 -1.56(15) . . . . ?
C6 C1 C5 C4 175.46(13) . . . . ?
Ti1 C1 C5 C4 64.51(10) . . . . ?
C2 C1 C5 Ti1 -66.06(9) . . . . ?
C6 C1 C5 Ti1 110.95(13) . . . . ?
C5 C1 C6 C14 142.24(14) . . . . ?
C2 C1 C6 C14 -41.19(16) . . . . ?
Ti1 C1 C6 C14 -126.95(9) . . . . ?
C5 C1 C6 C7 17.30(19) . . . . ?
C2 C1 C6 C7 -166.13(12) . . . . ?
Ti1 C1 C6 C7 108.11(11) . . . . ?
C5 C1 C6 C21 -98.56(15) . . . . ?
C2 C1 C6 C21 78.00(15) . . . . ?
Ti1 C1 C6 C21 -7.76(13) . . . . ?
C1 C6 C7 C12 119.72(14) . . . . ?
C14 C6 C7 C12 0.76(19) . . . . ?
C21 C6 C7 C12 -122.94(14) . . . . ?
C1 C6 C7 C8 -67.14(15) . . . . ?
C14 C6 C7 C8 173.89(12) . . . . ?
C21 C6 C7 C8 50.19(15) . . . . ?
C12 C7 C8 C9 1.0(2) . . . . ?
C6 C7 C8 C9 -172.63(13) . . . . ?
C7 C8 C9 C10 1.4(2) . . . . ?
C8 C9 C10 C11 -2.6(2) . . . . ?
C8 C9 C10 C13 176.65(14) . . . . ?
C9 C10 C11 C12 1.3(2) . . . . ?
C13 C10 C11 C12 -177.96(14) . . . . ?
C10 C11 C12 C7 1.2(2) . . . . ?
C8 C7 C12 C11 -2.3(2) . . . . ?
C6 C7 C12 C11 170.86(13) . . . . ?
C1 C6 C14 C19 105.55(15) . . . . ?
C7 C6 C14 C19 -131.62(14) . . . . ?
C21 C6 C14 C19 -11.17(18) . . . . ?
C1 C6 C14 C15 -65.26(15) . . . . ?
C7 C6 C14 C15 57.57(17) . . . . ?
C21 C6 C14 C15 178.02(12) . . . . ?
C19 C14 C15 C16 2.0(2) . . . . ?
C6 C14 C15 C16 173.23(13) . . . . ?
C14 C15 C16 C17 -1.0(2) . . . . ?
C15 C16 C17 C18 -0.4(2) . . . . ?
C15 C16 C17 C20 -179.42(15) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C20 C17 C18 C19 179.71(16) . . . . ?
C15 C14 C19 C18 -1.7(2) . . . . ?
C6 C14 C19 C18 -172.57(14) . . . . ?
C17 C18 C19 C14 0.4(3) . . . . ?
C22 N1 C21 N2 -173.94(12) . . . . ?
C22 N1 C21 C6 8.5(2) . . . . ?
C28 N2 C21 N1 11.13(18) . . . . ?
Ti1 N2 C21 N1 -162.05(10) . . . . ?
C28 N2 C21 C6 -171.06(11) . . . . ?
Ti1 N2 C21 C6 15.75(16) . . . . ?
C1 C6 C21 N1 174.83(13) . . . . ?
C14 C6 C21 N1 -70.59(17) . . . . ?
C7 C6 C21 N1 55.13(16) . . . . ?
C1 C6 C21 N2 -2.90(15) . . . . ?
C14 C6 C21 N2 111.68(13) . . . . ?
C7 C6 C21 N2 -122.60(12) . . . . ?
C21 N1 C22 C23 -117.56(15) . . . . ?
C21 N1 C22 C27 123.51(14) . . . . ?
N1 C22 C23 C24 -175.01(12) . . . . ?
C27 C22 C23 C24 -56.50(16) . . . . ?
C22 C23 C24 C25 54.79(19) . . . . ?
C23 C24 C25 C26 -53.7(2) . . . . ?
C24 C25 C26 C27 55.14(19) . . . . ?
C25 C26 C27 C22 -58.34(18) . . . . ?
N1 C22 C27 C26 177.71(13) . . . . ?
C23 C22 C27 C26 58.44(17) . . . . ?
C21 N2 C28 C29 -70.75(15) . . . . ?
Ti1 N2 C28 C29 103.15(12) . . . . ?
C21 N2 C28 C33 56.87(15) . . . . ?
Ti1 N2 C28 C33 -129.23(10) . . . . ?
N2 C28 C29 C30 -172.04(12) . . . . ?
C33 C28 C29 C30 58.07(15) . . . . ?
C28 C29 C30 C31 -57.15(16) . . . . ?
C29 C30 C31 C32 56.09(17) . . . . ?
C30 C31 C32 C33 -57.19(16) . . . . ?
C31 C32 C33 C28 58.80(16) . . . . ?
N2 C28 C33 C32 170.42(11) . . . . ?
C29 C28 C33 C32 -58.73(15) . . . . ?
C38 C34 C35 C36 1.43(15) . . . . ?
C39 C34 C35 C36 -175.49(12) . . . . ?
Ti1 C34 C35 C36 -65.61(9) . . . . ?
C38 C34 C35 Ti1 67.04(9) . . . . ?
C39 C34 C35 Ti1 -109.87(12) . . . . ?
C34 C35 C36 C37 -1.34(15) . . . . ?
Ti1 C35 C36 C37 -66.31(10) . . . . ?
C34 C35 C36 Ti1 64.97(9) . . . . ?
C35 C36 C37 C38 0.74(16) . . . . ?
Ti1 C36 C37 C38 -64.18(10) . . . . ?
C35 C36 C37 Ti1 64.92(9) . . . . ?
C36 C37 C38 C34 0.15(16) . . . . ?
Ti1 C37 C38 C34 -63.44(9) . . . . ?
C36 C37 C38 Ti1 63.58(10) . . . . ?
C35 C34 C38 C37 -0.96(15) . . . . ?
C39 C34 C38 C37 175.69(13) . . . . ?
Ti1 C34 C38 C37 64.83(10) . . . . ?
C35 C34 C38 Ti1 -65.79(9) . . . . ?
C39 C34 C38 Ti1 110.87(14) . . . . ?
C38 C34 C39 C47 144.02(14) . . . . ?
C35 C34 C39 C47 -39.80(16) . . . . ?
Ti1 C34 C39 C47 -125.23(9) . . . . ?
C38 C34 C39 C40 18.10(19) . . . . ?
C35 C34 C39 C40 -165.71(12) . . . . ?
Ti1 C34 C39 C40 108.85(10) . . . . ?
C38 C34 C39 C54 -97.22(16) . . . . ?
C35 C34 C39 C54 78.97(15) . . . . ?
Ti1 C34 C39 C54 -6.46(13) . . . . ?
C34 C39 C40 C45 116.97(14) . . . . ?
C47 C39 C40 C45 -2.65(19) . . . . ?
C54 C39 C40 C45 -125.70(14) . . . . ?
C34 C39 C40 C41 -68.31(15) . . . . ?
C47 C39 C40 C41 172.06(12) . . . . ?
C54 C39 C40 C41 49.01(15) . . . . ?
C45 C40 C41 C42 -0.8(2) . . . . ?
C39 C40 C41 C42 -175.97(13) . . . . ?
C40 C41 C42 C43 0.2(2) . . . . ?
C41 C42 C43 C44 0.6(2) . . . . ?
C41 C42 C43 C46 -178.67(15) . . . . ?
C42 C43 C44 C45 -0.7(2) . . . . ?
C46 C43 C44 C45 178.53(15) . . . . ?
C41 C40 C45 C44 0.7(2) . . . . ?
C39 C40 C45 C44 175.41(13) . . . . ?
C43 C44 C45 C40 0.1(2) . . . . ?
C34 C39 C47 C52 103.35(14) . . . . ?
C40 C39 C47 C52 -133.73(13) . . . . ?
C54 C39 C47 C52 -13.75(18) . . . . ?
C34 C39 C47 C48 -67.38(15) . . . . ?
C40 C39 C47 C48 55.55(17) . . . . ?
C54 C39 C47 C48 175.53(12) . . . . ?
C52 C47 C48 C49 4.0(2) . . . . ?
C39 C47 C48 C49 175.08(13) . . . . ?
C47 C48 C49 C50 -1.4(2) . . . . ?
C48 C49 C50 C51 -1.8(2) . . . . ?
C48 C49 C50 C53 178.42(15) . . . . ?
C49 C50 C51 C52 2.4(2) . . . . ?
C53 C50 C51 C52 -177.84(16) . . . . ?
C50 C51 C52 C47 0.3(2) . . . . ?
C48 C47 C52 C51 -3.5(2) . . . . ?
C39 C47 C52 C51 -174.45(13) . . . . ?
C55 N3 C54 N4 -173.98(12) . . . . ?
C55 N3 C54 C39 8.2(2) . . . . ?
C61 N4 C54 N3 8.71(18) . . . . ?
Ti1 N4 C54 N3 -167.94(10) . . . . ?
C61 N4 C54 C39 -173.26(10) . . . . ?
Ti1 N4 C54 C39 10.08(16) . . . . ?
C34 C39 C54 N3 177.14(12) . . . . ?
C47 C39 C54 N3 -67.98(16) . . . . ?
C40 C39 C54 N3 58.10(16) . . . . ?
C34 C39 C54 N4 -0.84(15) . . . . ?
C47 C39 C54 N4 114.04(12) . . . . ?
C40 C39 C54 N4 -119.89(12) . . . . ?
C54 N3 C55 C56 -116.41(14) . . . . ?
C54 N3 C55 C60 124.20(14) . . . . ?
N3 C55 C56 C57 -178.02(12) . . . . ?
C60 C55 C56 C57 -58.38(16) . . . . ?
C55 C56 C57 C58 55.90(18) . . . . ?
C56 C57 C58 C59 -53.35(19) . . . . ?
C57 C58 C59 C60 54.31(18) . . . . ?
C58 C59 C60 C55 -57.90(17) . . . . ?
N3 C55 C60 C59 178.93(12) . . . . ?
C56 C55 C60 C59 59.25(15) . . . . ?
C54 N4 C61 C62 -72.82(15) . . . . ?
Ti1 N4 C61 C62 104.20(12) . . . . ?
C54 N4 C61 C66 54.56(16) . . . . ?
Ti1 N4 C61 C66 -128.42(10) . . . . ?
N4 C61 C62 C63 -171.65(12) . . . . ?
C66 C61 C62 C63 57.95(16) . . . . ?
C61 C62 C63 C64 -57.27(18) . . . . ?
C62 C63 C64 C65 55.97(19) . . . . ?
C63 C64 C65 C66 -56.43(18) . . . . ?
C64 C65 C66 C61 58.64(17) . . . . ?
N4 C61 C66 C65 170.66(12) . . . . ?
C62 C61 C66 C65 -59.01(15) . . . . ?
C72 C67 C68 C69 -0.3(4) . . . . ?
C67 C68 C69 C70 -0.8(4) . . . . ?
C68 C69 C70 C71 1.0(4) . . . . ?
C69 C70 C71 C72 -0.1(4) . . . . ?
C70 C71 C72 C67 -1.0(4) . . . . ?
C68 C67 C72 C71 1.2(4) . . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.045


