# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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#######################################################################

data_5
_database_code_depnum_ccdc_archive 'CCDC 1550958'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H54 N3 Ti, C18 H1 B1 F15'
_chemical_formula_sum            'C54 H55 B F15 N3 Ti'
_chemical_formula_weight         1089.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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      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                   17.895(3)
_cell_length_b                   14.464(2)
_cell_length_c                   19.870(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.448(4)
_cell_angle_gamma                90
_cell_volume                     5110.5(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2672

_cell_measurement_theta_min      2.24

_cell_measurement_theta_max      21.20
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             2248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.262
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3827
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   'Sadabs Bruker'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35080
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.745
_diffrn_reflns_theta_max         23.450
_diffrn_reflns_theta_full        23.450
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7413
_reflns_number_gt                5399
_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 SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'

_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)+(0.0452P)²+2.5662P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7413
_refine_ls_number_parameters     685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0531
_refine_ls_wR_factor_ref         0.1341
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.27243(3) 0.26722(4) 0.67085(3) 0.01837(18) Uani 1 1 d . . . . .
N1 N 0.23200(16) 0.33757(19) 0.59660(15) 0.0221(7) Uani 1 1 d . . . . .
N2 N 0.35913(16) 0.20456(19) 0.65212(15) 0.0223(7) Uani 1 1 d . . . . .
N3 N 0.29324(15) 0.34132(19) 0.74782(14) 0.0199(7) Uani 1 1 d . . . . .
C1 C 0.2224(2) 0.4315(3) 0.56622(19) 0.0299(10) Uani 1 1 d . . . . .
C2 C 0.2777(2) 0.4951(3) 0.6069(2) 0.0335(10) Uani 1 1 d . . . . .
H2A H 0.2657 0.4981 0.6537 0.050 Uiso 1 1 calc R U . . .
H2B H 0.2742 0.5572 0.5869 0.050 Uiso 1 1 calc R U . . .
H2C H 0.3288 0.4713 0.6062 0.050 Uiso 1 1 calc R U . . .
C3 C 0.1421(2) 0.4651(3) 0.5695(2) 0.0378(11) Uani 1 1 d . . . . .
H3A H 0.1072 0.4258 0.5408 0.057 Uiso 1 1 calc R U . . .
H3B H 0.1375 0.5291 0.5534 0.057 Uiso 1 1 calc R U . . .
H3C H 0.1301 0.4620 0.6163 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2385(3) 0.4291(3) 0.4920(2) 0.0482(13) Uani 1 1 d . . . . .
H4A H 0.2907 0.4103 0.4897 0.072 Uiso 1 1 calc R U . . .
H4B H 0.2303 0.4907 0.4720 0.072 Uiso 1 1 calc R U . . .
H4C H 0.2046 0.3847 0.4669 0.072 Uiso 1 1 calc R U . . .
C5 C 0.18358(19) 0.2634(2) 0.57055(18) 0.0209(8) Uani 1 1 d . . . . .
C6 C 0.12729(18) 0.2357(2) 0.60913(18) 0.0195(8) Uani 1 1 d . . . . .
H6 H 0.1179 0.2710 0.6476 0.023 Uiso 1 1 calc R U . . .
C7 C 0.08423(19) 0.1563(2) 0.59194(18) 0.0205(8) Uani 1 1 d . . . . .
C8 C 0.09894(19) 0.1077(2) 0.53531(18) 0.0217(9) Uani 1 1 d . . . . .
H8 H 0.0701 0.0539 0.5232 0.026 Uiso 1 1 calc R U . . .
C9 C 0.15431(19) 0.1341(2) 0.49497(18) 0.0214(9) Uani 1 1 d . . . . .
C10 C 0.19688(19) 0.2122(2) 0.51358(18) 0.0221(9) Uani 1 1 d . . . . .
H10 H 0.2354 0.2309 0.4873 0.027 Uiso 1 1 calc R U . . .
C11 C 0.02185(19) 0.1301(3) 0.63273(19) 0.0251(9) Uani 1 1 d . . . . .
H11A H -0.0205 0.1726 0.6224 0.038 Uiso 1 1 calc R U . . .
H11B H 0.0399 0.1336 0.6811 0.038 Uiso 1 1 calc R U . . .
H11C H 0.0054 0.0668 0.6213 0.038 Uiso 1 1 calc R U . . .
C12 C 0.1686(2) 0.0785(3) 0.43440(19) 0.0291(10) Uani 1 1 d . . . . .
H12A H 0.1773 0.1202 0.3972 0.044 Uiso 1 1 calc R U . . .
H12B H 0.1248 0.0394 0.4206 0.044 Uiso 1 1 calc R U . . .
H12C H 0.2130 0.0395 0.4457 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4203(2) 0.1963(3) 0.6072(2) 0.0278(9) Uani 1 1 d . . . . .
C14 C 0.3977(2) 0.1239(3) 0.5536(2) 0.0368(11) Uani 1 1 d . . . . .
H14A H 0.3888 0.0648 0.5755 0.055 Uiso 1 1 calc R U . . .
H14B H 0.4382 0.1164 0.5246 0.055 Uiso 1 1 calc R U . . .
H14C H 0.3517 0.1436 0.5259 0.055 Uiso 1 1 calc R U . . .
C15 C 0.4281(3) 0.2899(3) 0.5752(3) 0.0566(15) Uani 1 1 d . . . . .
H15A H 0.3795 0.3086 0.5513 0.085 Uiso 1 1 calc R U . . .
H15B H 0.4657 0.2865 0.5431 0.085 Uiso 1 1 calc R U . . .
H15C H 0.4440 0.3353 0.6106 0.085 Uiso 1 1 calc R U . . .
C16 C 0.4939(2) 0.1672(3) 0.6476(2) 0.0460(12) Uani 1 1 d . . . . .
H16A H 0.5069 0.2114 0.6844 0.069 Uiso 1 1 calc R U . . .
H16B H 0.5339 0.1661 0.6177 0.069 Uiso 1 1 calc R U . . .
H16C H 0.4881 0.1055 0.6666 0.069 Uiso 1 1 calc R U . . .
C17 C 0.34350(19) 0.1288(2) 0.69501(19) 0.0211(9) Uani 1 1 d . . . . .
C18 C 0.27744(19) 0.0793(2) 0.67625(19) 0.0208(8) Uani 1 1 d . . . . .
H18 H 0.2496 0.0911 0.6335 0.025 Uiso 1 1 calc R U . . .
C19 C 0.25129(19) 0.0125(2) 0.71929(19) 0.0220(9) Uani 1 1 d . . . . .
C20 C 0.2939(2) -0.0032(2) 0.7806(2) 0.0263(9) Uani 1 1 d . . . . .
H20 H 0.2768 -0.0477 0.8106 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3615(2) 0.0440(3) 0.8003(2) 0.0270(9) Uani 1 1 d . . . . .
C22 C 0.3845(2) 0.1110(3) 0.75751(19) 0.0255(9) Uani 1 1 d . . . . .
H22 H 0.4289 0.1454 0.7709 0.031 Uiso 1 1 calc R U . . .
C23 C 0.18096(19) -0.0407(3) 0.6976(2) 0.0280(9) Uani 1 1 d . . . . .
H23A H 0.1703 -0.0827 0.7340 0.042 Uiso 1 1 calc R U . . .
H23B H 0.1876 -0.0765 0.6569 0.042 Uiso 1 1 calc R U . . .
H23C H 0.1389 0.0024 0.6878 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4069(2) 0.0217(3) 0.8664(2) 0.0423(12) Uani 1 1 d . . . . .
H24A H 0.4535 0.0579 0.8707 0.063 Uiso 1 1 calc R U . . .
H24B H 0.4192 -0.0444 0.8679 0.063 Uiso 1 1 calc R U . . .
H24C H 0.3778 0.0369 0.9038 0.063 Uiso 1 1 calc R U . . .
C25 C 0.35090(19) 0.3875(3) 0.79590(19) 0.0237(9) Uani 1 1 d . . . . .
C26 C 0.4242(2) 0.3868(3) 0.7638(2) 0.0315(10) Uani 1 1 d . . . . .
H26A H 0.4378 0.3229 0.7541 0.047 Uiso 1 1 calc R U . . .
H26B H 0.4641 0.4147 0.7951 0.047 Uiso 1 1 calc R U . . .
H26C H 0.4179 0.4224 0.7216 0.047 Uiso 1 1 calc R U . . .
C27 C 0.3602(2) 0.3352(3) 0.86263(19) 0.0325(10) Uani 1 1 d . . . . .
H27A H 0.3128 0.3368 0.8830 0.049 Uiso 1 1 calc R U . . .
H27B H 0.4000 0.3642 0.8935 0.049 Uiso 1 1 calc R U . . .
H27C H 0.3738 0.2709 0.8545 0.049 Uiso 1 1 calc R U . . .
C28 C 0.3273(2) 0.4875(3) 0.8080(2) 0.0306(10) Uani 1 1 d . . . . .
H28A H 0.3227 0.5214 0.7650 0.046 Uiso 1 1 calc R U . . .
H28B H 0.3654 0.5173 0.8402 0.046 Uiso 1 1 calc R U . . .
H28C H 0.2789 0.4878 0.8265 0.046 Uiso 1 1 calc R U . . .
C29 C 0.21899(18) 0.3272(2) 0.76669(17) 0.0195(8) Uani 1 1 d . . . . .
C30 C 0.16128(19) 0.3921(3) 0.75450(18) 0.0240(9) Uani 1 1 d . . . . .
H30 H 0.1725 0.4522 0.7392 0.029 Uiso 1 1 calc R U . . .
C31 C 0.0887(2) 0.3705(3) 0.76421(19) 0.0257(9) Uani 1 1 d . . . . .
C32 C 0.0727(2) 0.2829(3) 0.78743(19) 0.0280(10) Uani 1 1 d . . . . .
H32 H 0.0224 0.2686 0.7948 0.034 Uiso 1 1 calc R U . . .
C33 C 0.1276(2) 0.2157(3) 0.80016(19) 0.0260(9) Uani 1 1 d . . . . .
C34 C 0.20084(19) 0.2387(3) 0.78919(17) 0.0216(9) Uani 1 1 d . . . . .
H34 H 0.2394 0.1936 0.7971 0.026 Uiso 1 1 calc R U . . .
C35 C 0.0262(2) 0.4402(3) 0.7491(2) 0.0378(11) Uani 1 1 d . . . . .
H35A H 0.0477 0.5022 0.7465 0.057 Uiso 1 1 calc R U . . .
H35B H -0.0069 0.4386 0.7851 0.057 Uiso 1 1 calc R U . . .
H35C H -0.0029 0.4250 0.7057 0.057 Uiso 1 1 calc R U . . .
C36 C 0.1091(2) 0.1222(3) 0.8269(2) 0.0349(10) Uani 1 1 d . . . . .
H36A H 0.0943 0.1288 0.8726 0.052 Uiso 1 1 calc R U . . .
H36B H 0.1534 0.0821 0.8283 0.052 Uiso 1 1 calc R U . . .
H36C H 0.0676 0.0948 0.7971 0.052 Uiso 1 1 calc R U . . .
C37 C 0.31319(19) 0.7134(2) 0.95498(18) 0.0220(9) Uani 1 1 d . . . . .
C38 C 0.3555(2) 0.6479(3) 0.9931(2) 0.0290(10) Uani 1 1 d . . . . .
C39 C 0.4119(2) 0.6685(3) 1.0428(2) 0.0289(10) Uani 1 1 d . . . . .
C40 C 0.4304(2) 0.7586(3) 1.0569(2) 0.0301(10) Uani 1 1 d . . . . .
C41 C 0.3913(2) 0.8273(3) 1.0194(2) 0.0295(10) Uani 1 1 d . . . . .
C42 C 0.3352(2) 0.8028(3) 0.9713(2) 0.0262(9) Uani 1 1 d . . . . .
C43 C 0.16764(19) 0.7337(2) 0.93514(18) 0.0205(8) Uani 1 1 d . . . . .
C44 C 0.1418(2) 0.6927(3) 0.99083(18) 0.0236(9) Uani 1 1 d . . . . .
C45 C 0.0835(2) 0.7250(3) 1.02380(19) 0.0276(9) Uani 1 1 d . . . . .
C46 C 0.0480(2) 0.8052(3) 1.00172(19) 0.0278(10) Uani 1 1 d . . . . .
C47 C 0.07129(19) 0.8501(3) 0.94703(19) 0.0244(9) Uani 1 1 d . . . . .
C48 C 0.1293(2) 0.8141(3) 0.91563(19) 0.0245(9) Uani 1 1 d . . . . .
C49 C 0.2435(2) 0.7141(2) 0.82270(19) 0.0231(9) Uani 1 1 d . . . . .
C50 C 0.3027(2) 0.7539(3) 0.79331(19) 0.0251(9) Uani 1 1 d . . . . .
C51 C 0.3055(2) 0.7620(3) 0.7247(2) 0.0278(9) Uani 1 1 d . . . . .
C52 C 0.2473(2) 0.7297(3) 0.68130(19) 0.0316(10) Uani 1 1 d . . . . .
C53 C 0.1862(2) 0.6907(3) 0.7061(2) 0.0299(10) Uani 1 1 d . . . . .
C54 C 0.1861(2) 0.6839(3) 0.7753(2) 0.0296(10) Uani 1 1 d . . . . .
F1 F 0.34117(13) 0.55689(15) 0.98200(11) 0.0391(6) Uani 1 1 d . . . . .
F2 F 0.45009(13) 0.60113(16) 1.07900(12) 0.0445(6) Uani 1 1 d . . . . .
F3 F 0.48495(12) 0.78045(16) 1.10561(12) 0.0423(6) Uani 1 1 d . . . . .
F4 F 0.41121(12) 0.91626(15) 1.03158(12) 0.0409(6) Uani 1 1 d . . . . .
F5 F 0.29679(11) 0.87327(14) 0.93726(11) 0.0325(5) Uani 1 1 d . . . . .
F6 F 0.17534(12) 0.61404(14) 1.01662(10) 0.0313(5) Uani 1 1 d . . . . .
F7 F 0.06125(12) 0.67932(16) 1.07738(11) 0.0373(6) Uani 1 1 d . . . . .
F8 F -0.00825(12) 0.83855(17) 1.03400(11) 0.0409(6) Uani 1 1 d . . . . .
F9 F 0.03770(12) 0.92982(15) 0.92545(11) 0.0377(6) Uani 1 1 d . . . . .
F10 F 0.14868(11) 0.86345(14) 0.86146(10) 0.0297(5) Uani 1 1 d . . . . .
F11 F 0.36258(11) 0.78814(15) 0.83298(11) 0.0328(6) Uani 1 1 d . . . . .
F12 F 0.36507(12) 0.80064(16) 0.70060(11) 0.0419(6) Uani 1 1 d . . . . .
F13 F 0.24807(13) 0.73770(16) 0.61307(11) 0.0421(6) Uani 1 1 d . . . . .
F14 F 0.12776(13) 0.65954(16) 0.66404(11) 0.0430(6) Uani 1 1 d . . . . .
F15 F 0.12500(12) 0.64269(16) 0.79665(11) 0.0387(6) Uani 1 1 d . . . . .
B1 B 0.2392(2) 0.6882(3) 0.9025(2) 0.0246(10) Uani 1 1 d . . . . .
H1 H 0.2354(18) 0.610(3) 0.9039(17) 0.030 Uiso 1 1 d . 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 1.870(3) . ?
Ti1 N2 1.870(3) . ?
Ti1 N3 1.870(3) . ?
Ti1 C29 2.388(3) . ?
Ti1 C17 2.391(4) . ?
Ti1 C5 2.407(4) . ?
N1 C5 1.438(4) . ?
N1 C1 1.489(5) . ?
N2 C17 1.435(4) . ?
N2 C13 1.492(4) . ?
N3 C29 1.435(4) . ?
N3 C25 1.484(4) . ?
C1 C2 1.515(5) . ?
C1 C3 1.526(5) . ?
C1 C4 1.534(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.392(5) . ?
C5 C10 1.396(5) . ?
C6 C7 1.403(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(5) . ?
C7 C11 1.500(5) . ?
C8 C9 1.396(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(5) . ?
C9 C12 1.492(5) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.508(6) . ?
C13 C14 1.517(5) . ?
C13 C16 1.522(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C22 1.394(5) . ?
C17 C18 1.396(5) . ?
C18 C19 1.405(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.381(5) . ?
C19 C23 1.496(5) . ?
C20 C21 1.406(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.381(5) . ?
C21 C24 1.501(5) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.519(5) . ?
C25 C26 1.521(5) . ?
C25 C28 1.533(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.396(5) . ?
C29 C34 1.406(5) . ?
C30 C31 1.370(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(5) . ?
C31 C35 1.512(5) . ?
C32 C33 1.385(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(5) . ?
C33 C36 1.503(5) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C42 1.380(5) . ?
C37 C38 1.384(5) . ?
C37 B1 1.632(6) . ?
C38 F1 1.354(4) . ?
C38 C39 1.365(5) . ?
C39 F2 1.351(4) . ?
C39 C40 1.366(5) . ?
C40 F3 1.333(4) . ?
C40 C41 1.383(5) . ?
C41 F4 1.350(4) . ?
C41 C42 1.354(5) . ?
C42 F5 1.365(4) . ?
C43 C44 1.380(5) . ?
C43 C48 1.383(5) . ?
C43 B1 1.637(5) . ?
C44 F6 1.360(4) . ?
C44 C45 1.374(5) . ?
C45 F7 1.350(4) . ?
C45 C46 1.371(5) . ?
C46 F8 1.342(4) . ?
C46 C47 1.371(5) . ?
C47 F9 1.348(4) . ?
C47 C48 1.373(5) . ?
C48 F10 1.368(4) . ?
C49 C54 1.384(5) . ?
C49 C50 1.391(5) . ?
C49 B1 1.639(6) . ?
C50 F11 1.351(4) . ?
C50 C51 1.375(5) . ?
C51 F12 1.339(4) . ?
C51 C52 1.357(5) . ?
C52 F13 1.362(4) . ?
C52 C53 1.371(6) . ?
C53 F14 1.341(4) . ?
C53 C54 1.377(5) . ?
C54 F15 1.355(4) . ?
B1 H1 1.13(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ti1 N2 111.28(13) . . ?
N1 Ti1 N3 110.93(13) . . ?
N2 Ti1 N3 110.31(13) . . ?
N1 Ti1 C29 106.09(13) . . ?
N2 Ti1 C29 138.62(13) . . ?
N3 Ti1 C29 36.91(12) . . ?
N1 Ti1 C17 139.81(13) . . ?
N2 Ti1 C17 36.85(12) . . ?
N3 Ti1 C17 105.25(12) . . ?
C29 Ti1 C17 113.32(12) . . ?
N1 Ti1 C5 36.65(12) . . ?
N2 Ti1 C5 108.05(13) . . ?
N3 Ti1 C5 137.95(12) . . ?
C29 Ti1 C5 112.47(12) . . ?
C17 Ti1 C5 115.73(12) . . ?
C5 N1 C1 119.8(3) . . ?
C5 N1 Ti1 92.4(2) . . ?
C1 N1 Ti1 146.4(2) . . ?
C17 N2 C13 119.9(3) . . ?
C17 N2 Ti1 91.7(2) . . ?
C13 N2 Ti1 146.9(3) . . ?
C29 N3 C25 119.5(3) . . ?
C29 N3 Ti1 91.6(2) . . ?
C25 N3 Ti1 147.6(2) . . ?
N1 C1 C2 107.4(3) . . ?
N1 C1 C3 109.8(3) . . ?
C2 C1 C3 110.2(3) . . ?
N1 C1 C4 110.1(3) . . ?
C2 C1 C4 110.2(3) . . ?
C3 C1 C4 109.1(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C10 119.6(3) . . ?
C6 C5 N1 117.4(3) . . ?
C10 C5 N1 122.5(3) . . ?
C6 C5 Ti1 90.1(2) . . ?
C10 C5 Ti1 121.8(2) . . ?
N1 C5 Ti1 50.92(16) . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C8 C7 C6 117.8(3) . . ?
C8 C7 C11 122.3(3) . . ?
C6 C7 C11 119.8(3) . . ?
C7 C8 C9 122.9(3) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 C12 120.9(3) . . ?
C8 C9 C12 120.9(3) . . ?
C9 C10 C5 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C5 C10 H10 119.7 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C15 106.8(3) . . ?
N2 C13 C14 108.7(3) . . ?
C15 C13 C14 110.7(4) . . ?
N2 C13 C16 110.8(3) . . ?
C15 C13 C16 110.8(4) . . ?
C14 C13 C16 109.0(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C17 C18 119.2(3) . . ?
C22 C17 N2 123.5(3) . . ?
C18 C17 N2 116.7(3) . . ?
C22 C17 Ti1 123.3(3) . . ?
C18 C17 Ti1 87.7(2) . . ?
N2 C17 Ti1 51.40(16) . . ?
C17 C18 C19 121.3(3) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 117.5(3) . . ?
C20 C19 C23 122.2(3) . . ?
C18 C19 C23 120.3(3) . . ?
C19 C20 C21 122.6(3) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C22 C21 C20 118.4(3) . . ?
C22 C21 C24 121.3(3) . . ?
C20 C21 C24 120.3(3) . . ?
C21 C22 C17 121.0(3) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C27 109.7(3) . . ?
N3 C25 C26 107.3(3) . . ?
C27 C25 C26 110.3(3) . . ?
N3 C25 C28 110.0(3) . . ?
C27 C25 C28 109.8(3) . . ?
C26 C25 C28 109.7(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 C34 118.3(3) . . ?
C30 C29 N3 123.2(3) . . ?
C34 C29 N3 117.8(3) . . ?
C30 C29 Ti1 117.4(2) . . ?
C34 C29 Ti1 92.9(2) . . ?
N3 C29 Ti1 51.52(16) . . ?
C31 C30 C29 121.1(4) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 119.3(3) . . ?
C30 C31 C35 120.8(4) . . ?
C32 C31 C35 119.9(3) . . ?
C33 C32 C31 122.1(3) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C32 C33 C34 117.7(4) . . ?
C32 C33 C36 121.1(3) . . ?
C34 C33 C36 121.2(3) . . ?
C33 C34 C29 121.5(3) . . ?
C33 C34 H34 119.3 . . ?
C29 C34 H34 119.3 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C42 C37 C38 112.9(3) . . ?
C42 C37 B1 123.3(3) . . ?
C38 C37 B1 123.4(3) . . ?
F1 C38 C39 116.2(3) . . ?
F1 C38 C37 119.7(3) . . ?
C39 C38 C37 124.1(4) . . ?
F2 C39 C38 121.1(4) . . ?
F2 C39 C40 118.9(3) . . ?
C38 C39 C40 120.0(4) . . ?
F3 C40 C39 121.1(4) . . ?
F3 C40 C41 120.4(4) . . ?
C39 C40 C41 118.6(4) . . ?
F4 C41 C42 122.3(4) . . ?
F4 C41 C40 118.8(3) . . ?
C42 C41 C40 118.9(4) . . ?
C41 C42 F5 116.6(3) . . ?
C41 C42 C37 125.5(4) . . ?
F5 C42 C37 118.0(3) . . ?
C44 C43 C48 112.7(3) . . ?
C44 C43 B1 119.5(3) . . ?
C48 C43 B1 127.7(3) . . ?
F6 C44 C45 115.6(3) . . ?
F6 C44 C43 119.2(3) . . ?
C45 C44 C43 125.3(4) . . ?
F7 C45 C46 120.0(3) . . ?
F7 C45 C44 121.1(3) . . ?
C46 C45 C44 118.9(3) . . ?
F8 C46 C47 121.3(3) . . ?
F8 C46 C45 119.7(3) . . ?
C47 C46 C45 118.9(3) . . ?
F9 C47 C46 119.5(3) . . ?
F9 C47 C48 120.9(3) . . ?
C46 C47 C48 119.6(3) . . ?
F10 C48 C47 115.5(3) . . ?
F10 C48 C43 119.9(3) . . ?
C47 C48 C43 124.6(3) . . ?
C54 C49 C50 112.7(3) . . ?
C54 C49 B1 118.4(3) . . ?
C50 C49 B1 128.4(3) . . ?
F11 C50 C51 115.7(3) . . ?
F11 C50 C49 119.9(3) . . ?
C51 C50 C49 124.4(4) . . ?
F12 C51 C52 120.1(3) . . ?
F12 C51 C50 120.5(4) . . ?
C52 C51 C50 119.3(4) . . ?
C51 C52 F13 120.7(4) . . ?
C51 C52 C53 119.9(4) . . ?
F13 C52 C53 119.4(4) . . ?
F14 C53 C52 120.7(4) . . ?
F14 C53 C54 120.7(4) . . ?
C52 C53 C54 118.6(4) . . ?
F15 C54 C53 115.8(4) . . ?
F15 C54 C49 119.2(3) . . ?
C53 C54 C49 125.0(4) . . ?
C37 B1 C43 105.8(3) . . ?
C37 B1 C49 116.4(3) . . ?
C43 B1 C49 114.5(3) . . ?
C37 B1 H1 104.7(17) . . ?
C43 B1 H1 109.8(17) . . ?
C49 B1 H1 105.1(18) . . ?

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
N2 Ti1 N1 C5 91.9(2) . . . . ?
N3 Ti1 N1 C5 -144.86(19) . . . . ?
C29 Ti1 N1 C5 -106.2(2) . . . . ?
C17 Ti1 N1 C5 62.4(3) . . . . ?
N2 Ti1 N1 C1 -103.4(4) . . . . ?
N3 Ti1 N1 C1 19.8(5) . . . . ?
C29 Ti1 N1 C1 58.5(5) . . . . ?
C17 Ti1 N1 C1 -133.0(4) . . . . ?
C5 Ti1 N1 C1 164.7(5) . . . . ?
N1 Ti1 N2 C17 -147.9(2) . . . . ?
N3 Ti1 N2 C17 88.5(2) . . . . ?
C29 Ti1 N2 C17 58.9(3) . . . . ?
C5 Ti1 N2 C17 -109.1(2) . . . . ?
N1 Ti1 N2 C13 16.3(5) . . . . ?
N3 Ti1 N2 C13 -107.3(4) . . . . ?
C29 Ti1 N2 C13 -136.9(4) . . . . ?
C17 Ti1 N2 C13 164.2(6) . . . . ?
C5 Ti1 N2 C13 55.1(5) . . . . ?
N1 Ti1 N3 C29 89.1(2) . . . . ?
N2 Ti1 N3 C29 -147.1(2) . . . . ?
C17 Ti1 N3 C29 -108.7(2) . . . . ?
C5 Ti1 N3 C29 58.3(3) . . . . ?
N1 Ti1 N3 C25 -106.3(4) . . . . ?
N2 Ti1 N3 C25 17.4(5) . . . . ?
C29 Ti1 N3 C25 164.5(6) . . . . ?
C17 Ti1 N3 C25 55.9(5) . . . . ?
C5 Ti1 N3 C25 -137.2(4) . . . . ?
C5 N1 C1 C2 176.5(3) . . . . ?
Ti1 N1 C1 C2 14.2(6) . . . . ?
C5 N1 C1 C3 56.7(4) . . . . ?
Ti1 N1 C1 C3 -105.6(4) . . . . ?
C5 N1 C1 C4 -63.5(4) . . . . ?
Ti1 N1 C1 C4 134.2(4) . . . . ?
C1 N1 C5 C6 -105.0(4) . . . . ?
Ti1 N1 C5 C6 65.3(3) . . . . ?
C1 N1 C5 C10 83.0(4) . . . . ?
Ti1 N1 C5 C10 -106.7(3) . . . . ?
C1 N1 C5 Ti1 -170.3(4) . . . . ?
C10 C5 C6 C7 0.7(5) . . . . ?
N1 C5 C6 C7 -171.5(3) . . . . ?
Ti1 C5 C6 C7 -126.7(3) . . . . ?
C5 C6 C7 C8 -0.8(5) . . . . ?
C5 C6 C7 C11 -177.6(3) . . . . ?
C6 C7 C8 C9 0.0(5) . . . . ?
C11 C7 C8 C9 176.7(3) . . . . ?
C7 C8 C9 C10 0.9(5) . . . . ?
C7 C8 C9 C12 179.4(3) . . . . ?
C8 C9 C10 C5 -1.0(5) . . . . ?
C12 C9 C10 C5 -179.6(3) . . . . ?
C6 C5 C10 C9 0.2(5) . . . . ?
N1 C5 C10 C9 172.0(3) . . . . ?
Ti1 C5 C10 C9 111.0(3) . . . . ?
C17 N2 C13 C15 -173.8(3) . . . . ?
Ti1 N2 C13 C15 24.5(6) . . . . ?
C17 N2 C13 C14 66.7(4) . . . . ?
Ti1 N2 C13 C14 -95.0(5) . . . . ?
C17 N2 C13 C16 -53.0(4) . . . . ?
Ti1 N2 C13 C16 145.2(4) . . . . ?
C13 N2 C17 C22 81.6(4) . . . . ?
Ti1 N2 C17 C22 -108.2(3) . . . . ?
C13 N2 C17 C18 -107.4(4) . . . . ?
Ti1 N2 C17 C18 62.8(3) . . . . ?
C13 N2 C17 Ti1 -170.1(4) . . . . ?
C22 C17 C18 C19 0.4(5) . . . . ?
N2 C17 C18 C19 -171.0(3) . . . . ?
Ti1 C17 C18 C19 -126.9(3) . . . . ?
C17 C18 C19 C20 -0.8(5) . . . . ?
C17 C18 C19 C23 -179.1(3) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C23 C19 C20 C21 177.6(3) . . . . ?
C19 C20 C21 C22 2.4(6) . . . . ?
C19 C20 C21 C24 -177.8(4) . . . . ?
C20 C21 C22 C17 -2.7(5) . . . . ?
C24 C21 C22 C17 177.5(4) . . . . ?
C18 C17 C22 C21 1.3(5) . . . . ?
N2 C17 C22 C21 172.1(3) . . . . ?
Ti1 C17 C22 C21 109.5(4) . . . . ?
C29 N3 C25 C27 56.6(4) . . . . ?
Ti1 N3 C25 C27 -105.6(5) . . . . ?
C29 N3 C25 C26 176.4(3) . . . . ?
Ti1 N3 C25 C26 14.3(6) . . . . ?
C29 N3 C25 C28 -64.3(4) . . . . ?
Ti1 N3 C25 C28 133.6(4) . . . . ?
C25 N3 C29 C30 88.9(4) . . . . ?
Ti1 N3 C29 C30 -100.5(3) . . . . ?
C25 N3 C29 C34 -100.8(4) . . . . ?
Ti1 N3 C29 C34 69.7(3) . . . . ?
C25 N3 C29 Ti1 -170.6(3) . . . . ?
C34 C29 C30 C31 0.1(5) . . . . ?
N3 C29 C30 C31 170.3(3) . . . . ?
Ti1 C29 C30 C31 110.2(3) . . . . ?
C29 C30 C31 C32 0.8(5) . . . . ?
C29 C30 C31 C35 -178.3(3) . . . . ?
C30 C31 C32 C33 -1.0(6) . . . . ?
C35 C31 C32 C33 178.1(3) . . . . ?
C31 C32 C33 C34 0.3(5) . . . . ?
C31 C32 C33 C36 178.5(4) . . . . ?
C32 C33 C34 C29 0.7(5) . . . . ?
C36 C33 C34 C29 -177.5(3) . . . . ?
C30 C29 C34 C33 -0.9(5) . . . . ?
N3 C29 C34 C33 -171.6(3) . . . . ?
Ti1 C29 C34 C33 -124.3(3) . . . . ?
C42 C37 C38 F1 -179.0(3) . . . . ?
B1 C37 C38 F1 7.6(5) . . . . ?
C42 C37 C38 C39 1.5(5) . . . . ?
B1 C37 C38 C39 -172.0(4) . . . . ?
F1 C38 C39 F2 -0.8(5) . . . . ?
C37 C38 C39 F2 178.7(3) . . . . ?
F1 C38 C39 C40 179.5(3) . . . . ?
C37 C38 C39 C40 -0.9(6) . . . . ?
F2 C39 C40 F3 -0.1(6) . . . . ?
C38 C39 C40 F3 179.5(3) . . . . ?
F2 C39 C40 C41 179.6(3) . . . . ?
C38 C39 C40 C41 -0.7(6) . . . . ?
F3 C40 C41 F4 2.1(5) . . . . ?
C39 C40 C41 F4 -177.6(3) . . . . ?
F3 C40 C41 C42 -178.7(3) . . . . ?
C39 C40 C41 C42 1.5(6) . . . . ?
F4 C41 C42 F5 -2.9(5) . . . . ?
C40 C41 C42 F5 177.9(3) . . . . ?
F4 C41 C42 C37 178.2(3) . . . . ?
C40 C41 C42 C37 -0.9(6) . . . . ?
C38 C37 C42 C41 -0.6(5) . . . . ?
B1 C37 C42 C41 172.9(4) . . . . ?
C38 C37 C42 F5 -179.4(3) . . . . ?
B1 C37 C42 F5 -5.9(5) . . . . ?
C48 C43 C44 F6 -178.6(3) . . . . ?
B1 C43 C44 F6 -1.4(5) . . . . ?
C48 C43 C44 C45 1.3(5) . . . . ?
B1 C43 C44 C45 178.5(4) . . . . ?
F6 C44 C45 F7 -1.1(5) . . . . ?
C43 C44 C45 F7 178.9(3) . . . . ?
F6 C44 C45 C46 178.5(3) . . . . ?
C43 C44 C45 C46 -1.4(6) . . . . ?
F7 C45 C46 F8 0.7(5) . . . . ?
C44 C45 C46 F8 -178.9(3) . . . . ?
F7 C45 C46 C47 -179.7(3) . . . . ?
C44 C45 C46 C47 0.7(6) . . . . ?
F8 C46 C47 F9 0.6(5) . . . . ?
C45 C46 C47 F9 -179.0(3) . . . . ?
F8 C46 C47 C48 179.6(3) . . . . ?
C45 C46 C47 C48 0.0(6) . . . . ?
F9 C47 C48 F10 -1.1(5) . . . . ?
C46 C47 C48 F10 179.9(3) . . . . ?
F9 C47 C48 C43 178.9(3) . . . . ?
C46 C47 C48 C43 -0.1(6) . . . . ?
C44 C43 C48 F10 179.5(3) . . . . ?
B1 C43 C48 F10 2.6(6) . . . . ?
C44 C43 C48 C47 -0.6(5) . . . . ?
B1 C43 C48 C47 -177.5(4) . . . . ?
C54 C49 C50 F11 179.0(3) . . . . ?
B1 C49 C50 F11 -9.3(6) . . . . ?
C54 C49 C50 C51 -0.8(5) . . . . ?
B1 C49 C50 C51 170.9(4) . . . . ?
F11 C50 C51 F12 0.8(5) . . . . ?
C49 C50 C51 F12 -179.4(3) . . . . ?
F11 C50 C51 C52 -179.7(3) . . . . ?
C49 C50 C51 C52 0.2(6) . . . . ?
F12 C51 C52 F13 -1.2(6) . . . . ?
C50 C51 C52 F13 179.2(3) . . . . ?
F12 C51 C52 C53 -179.6(3) . . . . ?
C50 C51 C52 C53 0.9(6) . . . . ?
C51 C52 C53 F14 179.2(3) . . . . ?
F13 C52 C53 F14 0.8(5) . . . . ?
C51 C52 C53 C54 -1.1(6) . . . . ?
F13 C52 C53 C54 -179.5(3) . . . . ?
F14 C53 C54 F15 1.3(5) . . . . ?
C52 C53 C54 F15 -178.4(3) . . . . ?
F14 C53 C54 C49 -179.9(3) . . . . ?
C52 C53 C54 C49 0.3(6) . . . . ?
C50 C49 C54 F15 179.3(3) . . . . ?
B1 C49 C54 F15 6.7(5) . . . . ?
C50 C49 C54 C53 0.6(6) . . . . ?
B1 C49 C54 C53 -172.0(4) . . . . ?
C42 C37 B1 C43 -59.9(4) . . . . ?
C38 C37 B1 C43 112.9(4) . . . . ?
C42 C37 B1 C49 68.6(5) . . . . ?
C38 C37 B1 C49 -118.6(4) . . . . ?
C44 C43 B1 C37 -74.1(4) . . . . ?
C48 C43 B1 C37 102.6(4) . . . . ?
C44 C43 B1 C49 156.3(3) . . . . ?
C48 C43 B1 C49 -26.9(5) . . . . ?
C54 C49 B1 C37 172.2(3) . . . . ?
C50 C49 B1 C37 0.9(6) . . . . ?
C54 C49 B1 C43 -63.7(4) . . . . ?
C50 C49 B1 C43 125.0(4) . . . . ?

_refine_diff_density_max         0.449
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.062


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether and n-hexane'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
####################################################################### 
# 
# 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 1550959'
_audit_update_record             
;
2017-05-18 deposited with the CCDC.	2021-07-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C55 H55 B F15 N3 O2 Ti), 0.5(C8 H20 O2), 2(C4 H10 O)'
_chemical_formula_sum            'C122 H140 B2 F30 N6 O7 Ti2'
_chemical_formula_weight         2489.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.570(2)
_cell_length_b                   16.462(3)
_cell_length_c                   16.688(3)
_cell_angle_alpha                64.910(3)
_cell_angle_beta                 89.059(3)
_cell_angle_gamma                67.790(3)
_cell_volume                     3079.4(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5207
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      23.95

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             1294
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.231
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'Sadabs Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33876
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.951
_diffrn_reflns_theta_max         25.345
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             11182
_reflns_number_gt                8286
_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 SMART (2001)'
_computing_cell_refinement       'Bruker SMART (2001)'
_computing_data_reduction        'Bruker SAINT+ (1999)'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'

_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)+(0.0972P)²+5.8481P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11182
_refine_ls_number_parameters     785
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0703
_refine_ls_wR_factor_ref         0.2020
_refine_ls_wR_factor_gt          0.1847
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.85158(5) 0.38841(5) 0.31698(4) 0.01708(18) Uani 1 1 d . . . . .
F1 F 0.7302(2) 0.17137(17) 0.17766(16) 0.0310(5) Uani 1 1 d . . . . .
F2 F 0.8209(2) 0.0382(2) 0.11764(18) 0.0445(7) Uani 1 1 d . . . . .
F3 F 0.8356(2) -0.14856(19) 0.21278(19) 0.0445(7) Uani 1 1 d . . . . .
F4 F 0.7581(2) -0.19876(17) 0.36929(17) 0.0362(6) Uani 1 1 d . . . . .
F5 F 0.66672(18) -0.06711(16) 0.43088(15) 0.0262(5) Uani 1 1 d . . . . .
F6 F 0.81558(17) -0.01125(16) 0.49025(15) 0.0262(5) Uani 1 1 d . . . . .
F7 F 0.81214(19) -0.06934(17) 0.66526(15) 0.0314(6) Uani 1 1 d . . . . .
F8 F 0.6329(2) 0.01848(19) 0.72290(16) 0.0373(6) Uani 1 1 d . . . . .
F9 F 0.45346(17) 0.22342(17) 0.42679(16) 0.0289(5) Uani 1 1 d . . . . .
F10 F 0.45496(19) 0.16566(19) 0.60101(17) 0.0359(6) Uani 1 1 d . . . . .
F11 F 0.46716(18) 0.10083(17) 0.32799(16) 0.0308(6) Uani 1 1 d . . . . .
F12 F 0.27996(19) 0.2168(2) 0.21293(17) 0.0362(6) Uani 1 1 d . . . . .
F13 F 0.23799(18) 0.40716(19) 0.09807(16) 0.0353(6) Uani 1 1 d . . . . .
F14 F 0.3935(2) 0.47493(17) 0.09347(16) 0.0344(6) Uani 1 1 d . . . . .
F15 F 0.58106(18) 0.36106(16) 0.20362(16) 0.0289(5) Uani 1 1 d . . . . .
O1 O 0.8036(2) 0.27944(18) 0.34559(17) 0.0207(6) Uani 1 1 d . . . . .
O2 O 0.7344(2) 0.18543(18) 0.33123(17) 0.0206(6) Uani 1 1 d . . . . .
N1 N 0.8460(2) 0.4317(2) 0.1910(2) 0.0198(7) Uani 1 1 d . . . . .
N2 N 0.7462(3) 0.4932(2) 0.3327(2) 0.0208(7) Uani 1 1 d . . . . .
N3 N 0.9910(2) 0.3551(2) 0.3746(2) 0.0194(7) Uani 1 1 d . . . . .
B1 B 0.6465(3) 0.1442(3) 0.3423(3) 0.0205(9) Uani 1 1 d . . . . .
C1 C 0.7303(3) 0.2511(3) 0.3537(3) 0.0205(8) Uani 1 1 d . . . . .
H1 H 0.665(4) 0.281(3) 0.380(3) 0.035(12) Uiso 1 1 d . . . . .
C2 C 0.7746(3) 0.5307(3) 0.1281(3) 0.0215(8) Uani 1 1 d . . . . .
C3 C 0.6658(3) 0.5540(3) 0.1035(3) 0.0240(8) Uani 1 1 d . . . . .
H3 H 0.6393 0.5041 0.1275 0.029 Uiso 1 1 calc R U . . .
C4 C 0.5956(3) 0.6499(3) 0.0440(3) 0.0276(9) Uani 1 1 d . . . . .
C5 C 0.6367(4) 0.7214(3) 0.0097(3) 0.0312(10) Uani 1 1 d . . . . .
H5 H 0.5895 0.7870 -0.0307 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7442(4) 0.6996(3) 0.0328(3) 0.0320(10) Uani 1 1 d . . . . .
C7 C 0.8130(3) 0.6039(3) 0.0924(3) 0.0252(9) Uani 1 1 d . . . . .
H7 H 0.8870 0.5884 0.1088 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4780(3) 0.6744(3) 0.0191(3) 0.0380(11) Uani 1 1 d . . . . .
H8A H 0.4387 0.6857 0.0659 0.057 Uiso 1 1 calc R U . . .
H8B H 0.4714 0.6196 0.0138 0.057 Uiso 1 1 calc R U . . .
H8C H 0.4474 0.7339 -0.0383 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7857(4) 0.7790(3) -0.0049(4) 0.0445(12) Uani 1 1 d . . . . .
H9A H 0.7300 0.8387 -0.0522 0.067 Uiso 1 1 calc R U . . .
H9B H 0.8506 0.7569 -0.0301 0.067 Uiso 1 1 calc R U . . .
H9C H 0.8036 0.7931 0.0431 0.067 Uiso 1 1 calc R U . . .
C10 C 0.8981(3) 0.3643(3) 0.1477(3) 0.0207(8) Uani 1 1 d . . . . .
C11 C 0.9572(3) 0.4091(3) 0.0742(3) 0.0258(9) Uani 1 1 d . . . . .
H11A H 1.0170 0.4140 0.1011 0.039 Uiso 1 1 calc R U . . .
H11B H 0.9068 0.4747 0.0301 0.039 Uiso 1 1 calc R U . . .
H11C H 0.9856 0.3671 0.0442 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8109(3) 0.3484(3) 0.1069(3) 0.0265(9) Uani 1 1 d D . . . .
H12A H 0.8449 0.3012 0.0830 0.040 Uiso 1 1 calc R U . . .
H12B H 0.7612 0.4111 0.0583 0.040 Uiso 1 1 calc R U . . .
H12C H 0.7707 0.3226 0.1533 0.040 Uiso 1 1 calc R U . . .
C13 C 0.9795(3) 0.2650(3) 0.2189(3) 0.0258(9) Uani 1 1 d . . . . .
H13A H 1.0308 0.2753 0.2501 0.039 Uiso 1 1 calc R U . . .
H13B H 1.0188 0.2244 0.1899 0.039 Uiso 1 1 calc R U . . .
H13C H 0.9413 0.2317 0.2622 0.039 Uiso 1 1 calc R U . . .
C14 C 0.6623(3) 0.4612(3) 0.3677(3) 0.0230(8) Uani 1 1 d . . . . .
C15 C 0.6790(3) 0.3960(3) 0.4580(3) 0.0250(9) Uani 1 1 d . . . . .
H15 H 0.7456 0.3735 0.4948 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6016(3) 0.3628(3) 0.4962(3) 0.0289(9) Uani 1 1 d . . . . .
C17 C 0.5053(3) 0.3962(3) 0.4400(3) 0.0315(10) Uani 1 1 d . . . . .
H17 H 0.4515 0.3739 0.4646 0.038 Uiso 1 1 calc R U . . .
C18 C 0.4855(3) 0.4611(3) 0.3493(3) 0.0303(10) Uani 1 1 d . . . . .
C19 C 0.5648(3) 0.4930(3) 0.3129(3) 0.0264(9) Uani 1 1 d . . . . .
H19 H 0.5530 0.5363 0.2507 0.032 Uiso 1 1 calc R U . . .
C20 C 0.6215(4) 0.2952(4) 0.5946(3) 0.0398(11) Uani 1 1 d . . . . .
H20A H 0.6164 0.3321 0.6288 0.060 Uiso 1 1 calc R U . . .
H20B H 0.6938 0.2419 0.6117 0.060 Uiso 1 1 calc R U . . .
H20C H 0.5673 0.2676 0.6076 0.060 Uiso 1 1 calc R U . . .
C21 C 0.3794(3) 0.4972(4) 0.2914(3) 0.0416(12) Uani 1 1 d . . . . .
H21A H 0.3606 0.4417 0.3036 0.062 Uiso 1 1 calc R U . . .
H21B H 0.3859 0.5278 0.2279 0.062 Uiso 1 1 calc R U . . .
H21C H 0.3229 0.5457 0.3049 0.062 Uiso 1 1 calc R U . . .
C22 C 0.7329(3) 0.5895(3) 0.3296(3) 0.0239(8) Uani 1 1 d . . . . .
C23 C 0.6390(3) 0.6744(3) 0.2560(3) 0.0307(9) Uani 1 1 d . . . . .
H23A H 0.6511 0.6735 0.1983 0.046 Uiso 1 1 calc R U . . .
H23B H 0.6341 0.7369 0.2521 0.046 Uiso 1 1 calc R U . . .
H23C H 0.5714 0.6674 0.2703 0.046 Uiso 1 1 calc R U . . .
C24 C 0.8369(3) 0.6028(3) 0.3089(3) 0.0294(9) Uani 1 1 d . . . . .
H24A H 0.8972 0.5487 0.3563 0.044 Uiso 1 1 calc R U . . .
H24B H 0.8300 0.6655 0.3059 0.044 Uiso 1 1 calc R U . . .
H24C H 0.8506 0.6026 0.2511 0.044 Uiso 1 1 calc R U . . .
C25 C 0.7114(4) 0.5891(3) 0.4200(3) 0.0304(9) Uani 1 1 d . . . . .
H25A H 0.6447 0.5798 0.4333 0.046 Uiso 1 1 calc R U . . .
H25B H 0.7036 0.6519 0.4172 0.046 Uiso 1 1 calc R U . . .
H25C H 0.7719 0.5353 0.4673 0.046 Uiso 1 1 calc R U . . .
C26 C 0.9805(3) 0.2978(3) 0.4666(2) 0.0167(7) Uani 1 1 d . . . . .
C27 C 0.9883(3) 0.2023(3) 0.4919(3) 0.0220(8) Uani 1 1 d . . . . .
H27 H 1.0048 0.1752 0.4507 0.026 Uiso 1 1 calc R U . . .
C28 C 0.9722(3) 0.1471(3) 0.5772(3) 0.0242(8) Uani 1 1 d . . . . .
C29 C 0.9499(3) 0.1882(3) 0.6365(3) 0.0269(9) Uani 1 1 d . . . . .
H29 H 0.9392 0.1509 0.6948 0.032 Uiso 1 1 calc R U . . .
C30 C 0.9429(3) 0.2826(3) 0.6128(3) 0.0264(9) Uani 1 1 d . . . . .
C31 C 0.9578(3) 0.3368(3) 0.5275(3) 0.0238(8) Uani 1 1 d . . . . .
H31 H 0.9526 0.4014 0.5104 0.029 Uiso 1 1 calc R U . . .
C32 C 0.9797(4) 0.0451(3) 0.6046(3) 0.0317(10) Uani 1 1 d . . . . .
H32A H 1.0551 -0.0023 0.6281 0.048 Uiso 1 1 calc R U . . .
H32B H 0.9532 0.0417 0.5523 0.048 Uiso 1 1 calc R U . . .
H32C H 0.9356 0.0294 0.6512 0.048 Uiso 1 1 calc R U . . .
C33 C 0.9166(4) 0.3257(3) 0.6782(3) 0.0359(10) Uani 1 1 d . . . . .
H33A H 0.9814 0.3279 0.7005 0.054 Uiso 1 1 calc R U . . .
H33B H 0.8917 0.2847 0.7287 0.054 Uiso 1 1 calc R U . . .
H33C H 0.8596 0.3925 0.6478 0.054 Uiso 1 1 calc R U . . .
C34 C 1.0978(3) 0.3602(3) 0.3619(3) 0.0222(8) Uani 1 1 d . . . . .
C35 C 1.1846(3) 0.2583(3) 0.3841(3) 0.0279(9) Uani 1 1 d . . . . .
H35A H 1.1864 0.2121 0.4457 0.042 Uiso 1 1 calc R U . . .
H35B H 1.2552 0.2615 0.3784 0.042 Uiso 1 1 calc R U . . .
H35C H 1.1680 0.2358 0.3423 0.042 Uiso 1 1 calc R U . . .
C36 C 1.1312(3) 0.3972(3) 0.4231(3) 0.0290(9) Uani 1 1 d . . . . .
H36A H 1.0747 0.4613 0.4120 0.043 Uiso 1 1 calc R U . . .
H36B H 1.1992 0.4040 0.4102 0.043 Uiso 1 1 calc R U . . .
H36C H 1.1409 0.3501 0.4861 0.043 Uiso 1 1 calc R U . . .
C37 C 1.0892(3) 0.4320(3) 0.2645(3) 0.0262(9) Uani 1 1 d . . . . .
H37A H 1.0683 0.4093 0.2245 0.039 Uiso 1 1 calc R U . . .
H37B H 1.1592 0.4354 0.2546 0.039 Uiso 1 1 calc R U . . .
H37C H 1.0345 0.4973 0.2516 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6991(3) 0.0578(3) 0.3101(3) 0.0211(8) Uani 1 1 d . . . . .
C39 C 0.7383(3) 0.0790(3) 0.2299(3) 0.0262(9) Uani 1 1 d . . . . .
C40 C 0.7842(4) 0.0125(3) 0.1961(3) 0.0315(10) Uani 1 1 d . . . . .
C41 C 0.7916(4) -0.0818(3) 0.2437(3) 0.0324(10) Uani 1 1 d . . . . .
C42 C 0.7519(3) -0.1066(3) 0.3225(3) 0.0282(9) Uani 1 1 d . . . . .
C43 C 0.7063(3) -0.0374(3) 0.3534(3) 0.0237(8) Uani 1 1 d . . . . .
C44 C 0.6339(3) 0.1074(3) 0.4484(3) 0.0204(8) Uani 1 1 d . . . . .
C45 C 0.7220(3) 0.0341(3) 0.5146(3) 0.0221(8) Uani 1 1 d . . . . .
C46 C 0.7242(3) 0.0020(3) 0.6057(3) 0.0246(9) Uani 1 1 d . . . . .
C47 C 0.6323(4) 0.0471(3) 0.6350(3) 0.0273(9) Uani 1 1 d . . . . .
C48 C 0.5436(3) 0.1200(3) 0.5728(3) 0.0263(9) Uani 1 1 d . . . . .
C49 C 0.5450(3) 0.1489(3) 0.4827(3) 0.0234(8) Uani 1 1 d . . . . .
C50 C 0.5341(3) 0.2242(3) 0.2725(3) 0.0218(8) Uani 1 1 d . . . . .
C51 C 0.4518(3) 0.1939(3) 0.2692(3) 0.0237(8) Uani 1 1 d . . . . .
C52 C 0.3544(3) 0.2519(3) 0.2121(3) 0.0270(9) Uani 1 1 d . . . . .
C53 C 0.3334(3) 0.3479(3) 0.1536(3) 0.0277(9) Uani 1 1 d . . . . .
C54 C 0.4121(3) 0.3816(3) 0.1516(3) 0.0253(9) Uani 1 1 d . . . . .
C55 C 0.5086(3) 0.3206(3) 0.2101(3) 0.0233(8) Uani 1 1 d . . . . .
C56A C 0.9100(8) -0.0411(7) 0.8576(7) 0.0880(12) Uiso 0.75 1 d D U P A 1
H56A H 0.9670 -0.0293 0.8238 0.132 Uiso 0.75 1 calc R U P A 1
H56B H 0.8771 -0.0723 0.8343 0.132 Uiso 0.75 1 calc R U P A 1
H56C H 0.9412 -0.0845 0.9212 0.132 Uiso 0.75 1 calc R U P A 1
C57A C 0.8236(8) 0.0568(7) 0.8472(7) 0.0880(12) Uiso 0.75 1 d D U P A 1
H57A H 0.7985 0.1030 0.7825 0.106 Uiso 0.75 1 calc R U P A 1
H57B H 0.7609 0.0459 0.8731 0.106 Uiso 0.75 1 calc R U P A 1
O3A O 0.8642(6) 0.1024(5) 0.8924(5) 0.0880(12) Uiso 0.75 1 d D U P A 1
C58A C 0.7797(8) 0.1998(7) 0.8793(7) 0.0880(12) Uiso 0.75 1 d D U P A 1
H58A H 0.7173 0.1904 0.9069 0.106 Uiso 0.75 1 calc R U P A 1
H58B H 0.7540 0.2442 0.8143 0.106 Uiso 0.75 1 calc R U P A 1
C59A C 0.8265(9) 0.2473(7) 0.9225(7) 0.0880(12) Uiso 0.75 1 d D U P A 1
H59A H 0.8252 0.2187 0.9871 0.132 Uiso 0.75 1 calc R U P A 1
H59B H 0.7827 0.3184 0.8950 0.132 Uiso 0.75 1 calc R U P A 1
H59C H 0.9011 0.2348 0.9126 0.132 Uiso 0.75 1 calc R U P A 1
C56B C 0.9829(15) 0.0302(12) 0.0431(13) 0.0387(17) Uiso 0.25 1 d D U P B 2
H56D H 1.0328 -0.0308 0.0424 0.058 Uiso 0.25 1 calc R U P B 2
H56E H 0.9311 0.0715 -0.0134 0.058 Uiso 0.25 1 calc R U P B 2
H56F H 0.9438 0.0144 0.0935 0.058 Uiso 0.25 1 calc R U P B 2
C57B C 1.0449(13) 0.0839(10) 0.0533(11) 0.0387(17) Uiso 0.25 1 d D U P B 2
H57C H 1.0727 0.0577 0.1176 0.046 Uiso 0.25 1 calc R U P B 2
H57D H 1.1073 0.0740 0.0215 0.046 Uiso 0.25 1 calc R U P B 2
O3B O 0.9775(10) 0.1852(8) 0.0173(7) 0.0387(17) Uiso 0.25 1 d D U P B 2
C58B C 0.9416(14) 0.2323(11) -0.0771(10) 0.0387(17) Uiso 0.25 1 d D U P B 2
H58C H 0.9017 0.1998 -0.0921 0.046 Uiso 0.25 1 calc R U P B 2
H58D H 1.0046 0.2267 -0.1084 0.046 Uiso 0.25 1 calc R U P B 2
C59B C 0.8694(14) 0.3386(10) -0.1078(11) 0.0387(17) Uiso 0.25 1 d D U P B 2
H59D H 0.8500 0.3720 -0.1734 0.058 Uiso 0.25 1 calc R U P B 2
H59E H 0.9072 0.3694 -0.0888 0.058 Uiso 0.25 1 calc R U P B 2
H59F H 0.8036 0.3440 -0.0812 0.058 Uiso 0.25 1 calc R U P B 2
C56C C 0.523(3) 0.002(2) 0.141(2) 0.088(4) Uiso 0.25 1 d D U P C -2
H56G H 0.5902 0.0038 0.1185 0.133 Uiso 0.25 1 calc R U P C -2
H56H H 0.5399 -0.0415 0.2055 0.133 Uiso 0.25 1 calc R U P C -2
H56I H 0.4730 0.0683 0.1291 0.133 Uiso 0.25 1 calc R U P C -2
C57C C 0.473(3) -0.036(3) 0.0934(16) 0.088(4) Uiso 0.25 1 d D U P C -2
H57E H 0.4961 -0.1079 0.1314 0.106 Uiso 0.25 1 calc R U P C -2
H57F H 0.3935 -0.0049 0.0881 0.106 Uiso 0.25 1 calc R U P C -2
O3C O 0.497(3) -0.021(3) 0.0086(16) 0.088(4) Uiso 0.25 1 d D U P C -2
C58C C 0.425(2) -0.012(3) -0.0562(15) 0.088(4) Uiso 0.25 1 d D U P C -2
H58E H 0.3502 0.0273 -0.0528 0.106 Uiso 0.25 1 calc R U P C -2
H58F H 0.4292 -0.0786 -0.0425 0.106 Uiso 0.25 1 calc R U P C -2
C59C C 0.445(3) 0.034(2) -0.1499(15) 0.088(4) Uiso 0.25 1 d D U P C -2
H59G H 0.3944 0.1037 -0.1802 0.133 Uiso 0.25 1 calc R U P C -2
H59H H 0.4358 0.0002 -0.1830 0.133 Uiso 0.25 1 calc R U P C -2
H59I H 0.5194 0.0300 -0.1477 0.133 Uiso 0.25 1 calc R U P C -2
C56D C 0.6487(19) 0.1317(17) -0.1079(15) 0.064(3) Uiso 0.25 1 d D U P D -1
H56J H 0.5855 0.1934 -0.1423 0.096 Uiso 0.25 1 calc R U P D -1
H56K H 0.6772 0.1000 -0.1464 0.096 Uiso 0.25 1 calc R U P D -1
H56L H 0.7045 0.1456 -0.0865 0.096 Uiso 0.25 1 calc R U P D -1
C57D C 0.616(2) 0.064(2) -0.0278(14) 0.064(3) Uiso 0.25 1 d D U P D -1
H57G H 0.6783 -0.0007 0.0047 0.077 Uiso 0.25 1 calc R U P D -1
H57H H 0.5935 0.0926 0.0143 0.077 Uiso 0.25 1 calc R U P D -1
O3D O 0.5266(13) 0.0499(12) -0.0599(11) 0.064(3) Uiso 0.25 1 d D U P D -1
C58D C 0.498(4) -0.018(4) 0.0143(17) 0.064(3) Uiso 0.25 1 d D U P D -1
H58G H 0.4782 0.0083 0.0584 0.077 Uiso 0.25 1 calc R U P D -1
H58H H 0.5627 -0.0810 0.0440 0.077 Uiso 0.25 1 calc R U P D -1
C59D C 0.406(2) -0.039(2) -0.0104(18) 0.064(3) Uiso 0.25 1 d D U P D -1
H59J H 0.3429 0.0235 -0.0443 0.096 Uiso 0.25 1 calc R U P D -1
H59K H 0.3866 -0.0795 0.0446 0.096 Uiso 0.25 1 calc R U P D -1
H59L H 0.4282 -0.0735 -0.0472 0.096 Uiso 0.25 1 calc R U P D -1


_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 1.897(3) . ?
Ti1 N1 1.905(3) . ?
Ti1 N3 1.906(3) . ?
Ti1 O1 2.004(3) . ?
Ti1 C26 2.555(4) . ?
Ti1 C14 2.686(4) . ?
F1 C39 1.355(4) . ?
F2 C40 1.345(5) . ?
F3 C41 1.345(5) . ?
F4 C42 1.349(5) . ?
F5 C43 1.356(5) . ?
F6 C45 1.364(4) . ?
F7 C46 1.334(4) . ?
F8 C47 1.336(5) . ?
F9 C49 1.354(4) . ?
F10 C48 1.353(5) . ?
F11 C51 1.358(4) . ?
F12 C52 1.337(5) . ?
F13 C53 1.343(4) . ?
F14 C54 1.347(4) . ?
F15 C55 1.362(4) . ?
O1 C1 1.233(4) . ?
O2 C1 1.269(4) . ?
O2 B1 1.554(5) . ?
N1 C2 1.444(5) . ?
N1 C10 1.524(5) . ?
N2 C14 1.444(5) . ?
N2 C22 1.504(5) . ?
N3 C26 1.460(5) . ?
N3 C34 1.490(5) . ?
B1 C50 1.629(6) . ?
B1 C38 1.640(6) . ?
B1 C44 1.640(6) . ?
C1 H1 1.04(5) . ?
C2 C7 1.391(5) . ?
C2 C3 1.398(5) . ?
C3 C4 1.397(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.392(6) . ?
C4 C8 1.509(6) . ?
C5 C6 1.383(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.390(6) . ?
C6 C9 1.507(6) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C13 1.528(5) . ?
C10 C11 1.530(5) . ?
C10 C12 1.531(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.389(6) . ?
C14 C19 1.405(6) . ?
C15 C16 1.388(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(6) . ?
C16 C20 1.498(6) . ?
C17 C18 1.389(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(6) . ?
C18 C21 1.507(6) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.520(6) . ?
C22 C23 1.529(6) . ?
C22 C25 1.529(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.392(5) . ?
C26 C27 1.404(5) . ?
C27 C28 1.395(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(6) . ?
C28 C32 1.503(5) . ?
C29 C30 1.397(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(6) . ?
C30 C33 1.508(6) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C37 1.525(5) . ?
C34 C35 1.527(5) . ?
C34 C36 1.541(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C43 1.384(5) . ?
C38 C39 1.385(6) . ?
C39 C40 1.378(6) . ?
C40 C41 1.375(6) . ?
C41 C42 1.369(6) . ?
C42 C43 1.379(6) . ?
C44 C45 1.389(5) . ?
C44 C49 1.391(5) . ?
C45 C46 1.378(6) . ?
C46 C47 1.391(6) . ?
C47 C48 1.363(6) . ?
C48 C49 1.375(6) . ?
C50 C55 1.385(5) . ?
C50 C51 1.394(5) . ?
C51 C52 1.373(6) . ?
C52 C53 1.376(6) . ?
C53 C54 1.373(6) . ?
C54 C55 1.375(5) . ?
C56A C57A 1.532(11) . ?
C56A H56A 0.9800 . ?
C56A H56B 0.9800 . ?
C56A H56C 0.9800 . ?
C57A O3A 1.496(10) . ?
C57A H57A 0.9900 . ?
C57A H57B 0.9900 . ?
O3A C58A 1.502(10) . ?
C58A C59A 1.550(11) . ?
C58A H58A 0.9900 . ?
C58A H58B 0.9900 . ?
C59A H59A 0.9800 . ?
C59A H59B 0.9800 . ?
C59A H59C 0.9800 . ?
C56B C57B 1.487(16) . ?
C56B C56B 2.03(4) 2_755 ?
C56B H56D 0.9800 . ?
C56B H56E 0.9800 . ?
C56B H56F 0.9800 . ?
C57B O3B 1.413(14) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
O3B C58B 1.422(14) . ?
C58B C59B 1.498(15) . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59B H59D 0.9800 . ?
C59B H59E 0.9800 . ?
C59B H59F 0.9800 . ?
C56C C57C 1.502(18) . ?
C56C H56G 0.9800 . ?
C56C H56H 0.9800 . ?
C56C H56I 0.9800 . ?
C57C O3C 1.384(18) . ?
C57C H57E 0.9900 . ?
C57C H57F 0.9900 . ?
O3C C58C 1.393(18) . ?
C58C C59C 1.499(18) . ?
C58C H58E 0.9900 . ?
C58C H58F 0.9900 . ?
C59C H59G 0.9800 . ?
C59C H59H 0.9800 . ?
C59C H59I 0.9800 . ?
C56D C57D 1.526(17) . ?
C56D H56J 0.9800 . ?
C56D H56K 0.9800 . ?
C56D H56L 0.9800 . ?
C57D O3D 1.464(16) . ?
C57D H57G 0.9900 . ?
C57D H57H 0.9900 . ?
O3D C58D 1.439(18) . ?
C58D C59D 1.522(18) . ?
C58D H58G 0.9900 . ?
C58D H58H 0.9900 . ?
C59D H59J 0.9800 . ?
C59D H59K 0.9800 . ?
C59D H59L 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
N2 Ti1 N1 107.03(13) . . ?
N2 Ti1 N3 110.08(13) . . ?
N1 Ti1 N3 111.30(13) . . ?
N2 Ti1 O1 110.94(12) . . ?
N1 Ti1 O1 98.89(12) . . ?
N3 Ti1 O1 117.69(12) . . ?
N2 Ti1 C26 100.28(13) . . ?
N1 Ti1 C26 143.45(12) . . ?
N3 Ti1 C26 34.47(12) . . ?
O1 Ti1 C26 93.40(11) . . ?
N2 Ti1 C14 31.08(12) . . ?
N1 Ti1 C14 115.26(13) . . ?
N3 Ti1 C14 126.35(13) . . ?
O1 Ti1 C14 79.93(11) . . ?
C26 Ti1 C14 100.70(12) . . ?
C1 O1 Ti1 149.7(3) . . ?
C1 O2 B1 123.9(3) . . ?
C2 N1 C10 114.2(3) . . ?
C2 N1 Ti1 120.5(2) . . ?
C10 N1 Ti1 124.5(2) . . ?
C14 N2 C22 114.6(3) . . ?
C14 N2 Ti1 106.2(2) . . ?
C22 N2 Ti1 138.7(3) . . ?
C26 N3 C34 116.1(3) . . ?
C26 N3 Ti1 97.9(2) . . ?
C34 N3 Ti1 145.9(3) . . ?
O2 B1 C50 112.4(3) . . ?
O2 B1 C38 102.0(3) . . ?
C50 B1 C38 106.5(3) . . ?
O2 B1 C44 105.2(3) . . ?
C50 B1 C44 114.0(3) . . ?
C38 B1 C44 116.3(3) . . ?
O1 C1 O2 121.3(4) . . ?
O1 C1 H1 119(3) . . ?
O2 C1 H1 120(3) . . ?
C7 C2 C3 119.5(4) . . ?
C7 C2 N1 120.4(3) . . ?
C3 C2 N1 120.1(3) . . ?
C4 C3 C2 120.5(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 118.5(4) . . ?
C5 C4 C8 121.4(4) . . ?
C3 C4 C8 120.0(4) . . ?
C6 C5 C4 121.7(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
C5 C6 C7 119.2(4) . . ?
C5 C6 C9 120.3(4) . . ?
C7 C6 C9 120.5(4) . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 C13 109.5(3) . . ?
N1 C10 C11 110.7(3) . . ?
C13 C10 C11 108.7(3) . . ?
N1 C10 C12 109.5(3) . . ?
C13 C10 C12 109.0(3) . . ?
C11 C10 C12 109.4(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
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 119.0(4) . . ?
C15 C14 N2 119.1(3) . . ?
C19 C14 N2 121.9(4) . . ?
C15 C14 Ti1 103.5(3) . . ?
C19 C14 Ti1 120.0(3) . . ?
C16 C15 C14 122.1(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 117.5(4) . . ?
C15 C16 C20 120.3(4) . . ?
C17 C16 C20 122.2(4) . . ?
C18 C17 C16 122.2(4) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C19 119.0(4) . . ?
C17 C18 C21 120.6(4) . . ?
C19 C18 C21 120.5(4) . . ?
C18 C19 C14 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C14 C19 H19 119.9 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C22 C24 107.9(3) . . ?
N2 C22 C23 110.3(3) . . ?
C24 C22 C23 109.3(3) . . ?
N2 C22 C25 110.3(3) . . ?
C24 C22 C25 109.8(3) . . ?
C23 C22 C25 109.2(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 119.6(3) . . ?
C31 C26 N3 121.9(3) . . ?
C27 C26 N3 118.4(3) . . ?
C31 C26 Ti1 118.5(2) . . ?
C27 C26 Ti1 99.2(2) . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 118.5(4) . . ?
C29 C28 C32 120.8(4) . . ?
C27 C28 C32 120.7(4) . . ?
C28 C29 C30 121.9(4) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 118.8(4) . . ?
C31 C30 C33 120.6(4) . . ?
C29 C30 C33 120.6(4) . . ?
C30 C31 C26 120.7(4) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C28 C32 H32A 109.5 . . ?
C28 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C28 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
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 . . ?
N3 C34 C37 108.3(3) . . ?
N3 C34 C35 109.9(3) . . ?
C37 C34 C35 110.4(3) . . ?
N3 C34 C36 111.6(3) . . ?
C37 C34 C36 108.4(3) . . ?
C35 C34 C36 108.3(3) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C43 C38 C39 113.5(4) . . ?
C43 C38 B1 127.0(4) . . ?
C39 C38 B1 119.5(3) . . ?
F1 C39 C40 115.5(4) . . ?
F1 C39 C38 119.8(3) . . ?
C40 C39 C38 124.6(4) . . ?
F2 C40 C41 119.6(4) . . ?
F2 C40 C39 121.5(4) . . ?
C41 C40 C39 118.9(4) . . ?
F3 C41 C42 120.2(4) . . ?
F3 C41 C40 120.6(4) . . ?
C42 C41 C40 119.2(4) . . ?
F4 C42 C41 119.6(4) . . ?
F4 C42 C43 120.6(4) . . ?
C41 C42 C43 119.8(4) . . ?
F5 C43 C42 116.2(3) . . ?
F5 C43 C38 119.9(3) . . ?
C42 C43 C38 123.9(4) . . ?
C45 C44 C49 113.1(3) . . ?
C45 C44 B1 119.7(3) . . ?
C49 C44 B1 126.8(3) . . ?
F6 C45 C46 115.4(3) . . ?
F6 C45 C44 119.3(3) . . ?
C46 C45 C44 125.3(4) . . ?
F7 C46 C45 121.7(4) . . ?
F7 C46 C47 120.0(4) . . ?
C45 C46 C47 118.3(4) . . ?
F8 C47 C48 121.6(4) . . ?
F8 C47 C46 119.5(4) . . ?
C48 C47 C46 118.9(4) . . ?
F10 C48 C47 119.0(4) . . ?
F10 C48 C49 120.3(4) . . ?
C47 C48 C49 120.7(4) . . ?
F9 C49 C48 115.8(3) . . ?
F9 C49 C44 120.6(3) . . ?
C48 C49 C44 123.7(4) . . ?
C55 C50 C51 112.8(3) . . ?
C55 C50 B1 128.7(3) . . ?
C51 C50 B1 118.4(3) . . ?
F11 C51 C52 116.8(3) . . ?
F11 C51 C50 118.2(3) . . ?
C52 C51 C50 125.0(4) . . ?
F12 C52 C51 121.2(4) . . ?
F12 C52 C53 119.8(4) . . ?
C51 C52 C53 119.0(4) . . ?
F13 C53 C54 120.5(4) . . ?
F13 C53 C52 120.5(4) . . ?
C54 C53 C52 119.0(4) . . ?
F14 C54 C53 119.7(4) . . ?
F14 C54 C55 120.6(4) . . ?
C53 C54 C55 119.8(4) . . ?
F15 C55 C54 115.4(3) . . ?
F15 C55 C50 120.2(3) . . ?
C54 C55 C50 124.4(4) . . ?
C57A C56A H56A 109.5 . . ?
C57A C56A H56B 109.5 . . ?
H56A C56A H56B 109.5 . . ?
C57A C56A H56C 109.5 . . ?
H56A C56A H56C 109.5 . . ?
H56B C56A H56C 109.5 . . ?
O3A C57A C56A 112.6(8) . . ?
O3A C57A H57A 109.1 . . ?
C56A C57A H57A 109.1 . . ?
O3A C57A H57B 109.1 . . ?
C56A C57A H57B 109.1 . . ?
H57A C57A H57B 107.8 . . ?
C57A O3A C58A 112.0(7) . . ?
O3A C58A C59A 110.5(8) . . ?
O3A C58A H58A 109.5 . . ?
C59A C58A H58A 109.5 . . ?
O3A C58A H58B 109.5 . . ?
C59A C58A H58B 109.5 . . ?
H58A C58A H58B 108.1 . . ?
C58A C59A H59A 109.5 . . ?
C58A C59A H59B 109.5 . . ?
H59A C59A H59B 109.5 . . ?
C58A C59A H59C 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C57B C56B C56B 120.3(17) . 2_755 ?
C57B C56B H56D 109.5 . . ?
C57B C56B H56E 109.5 . . ?
H56D C56B H56E 109.5 . . ?
C57B C56B H56F 109.5 . . ?
C56B C56B H56F 128.0 2_755 . ?
H56D C56B H56F 109.5 . . ?
H56E C56B H56F 109.5 . . ?
O3B C57B C56B 109.8(12) . . ?
O3B C57B H57C 109.7 . . ?
C56B C57B H57C 109.7 . . ?
O3B C57B H57D 109.7 . . ?
C56B C57B H57D 109.7 . . ?
H57C C57B H57D 108.2 . . ?
C57B O3B C58B 114.3(11) . . ?
O3B C58B C59B 109.9(12) . . ?
O3B C58B H58C 109.7 . . ?
C59B C58B H58C 109.7 . . ?
O3B C58B H58D 109.7 . . ?
C59B C58B H58D 109.7 . . ?
H58C C58B H58D 108.2 . . ?
C58B C59B H59D 109.5 . . ?
C58B C59B H59E 109.5 . . ?
H59D C59B H59E 109.5 . . ?
C58B C59B H59F 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C57C C56C H56G 109.5 . . ?
C57C C56C H56H 109.5 . . ?
H56G C56C H56H 109.5 . . ?
C57C C56C H56I 109.5 . . ?
H56G C56C H56I 109.5 . . ?
H56H C56C H56I 109.5 . . ?
O3C C57C C56C 115.8(19) . . ?
O3C C57C H57E 108.3 . . ?
C56C C57C H57E 108.3 . . ?
O3C C57C H57F 108.3 . . ?
C56C C57C H57F 108.3 . . ?
H57E C57C H57F 107.4 . . ?
C57C O3C C58C 121(2) . . ?
O3C C58C C59C 113.4(18) . . ?
O3C C58C H58E 108.9 . . ?
C59C C58C H58E 108.9 . . ?
O3C C58C H58F 108.9 . . ?
C59C C58C H58F 108.9 . . ?
H58E C58C H58F 107.7 . . ?
C58C C59C H59G 109.5 . . ?
C58C C59C H59H 109.5 . . ?
H59G C59C H59H 109.5 . . ?
C58C C59C H59I 109.5 . . ?
H59G C59C H59I 109.5 . . ?
H59H C59C H59I 109.5 . . ?
C57D C56D H56J 109.5 . . ?
C57D C56D H56K 109.5 . . ?
H56J C56D H56K 109.5 . . ?
C57D C56D H56L 109.5 . . ?
H56J C56D H56L 109.5 . . ?
H56K C56D H56L 109.5 . . ?
O3D C57D C56D 109.1(14) . . ?
O3D C57D H57G 109.9 . . ?
C56D C57D H57G 109.9 . . ?
O3D C57D H57H 109.9 . . ?
C56D C57D H57H 109.9 . . ?
H57G C57D H57H 108.3 . . ?
C58D O3D C57D 109.9(14) . . ?
O3D C58D C59D 115.1(17) . . ?
O3D C58D H58G 108.5 . . ?
C59D C58D H58G 108.5 . . ?
O3D C58D H58H 108.5 . . ?
C59D C58D H58H 108.5 . . ?
H58G C58D H58H 107.5 . . ?
C58D C59D H59J 109.5 . . ?
C58D C59D H59K 109.5 . . ?
H59J C59D H59K 109.5 . . ?
C58D C59D H59L 109.5 . . ?
H59J C59D H59L 109.5 . . ?
H59K C59D H59L 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
N1 Ti1 N2 C14 110.9(2) . . . . ?
N3 Ti1 N2 C14 -128.0(2) . . . . ?
O1 Ti1 N2 C14 4.0(3) . . . . ?
C26 Ti1 N2 C14 -93.7(2) . . . . ?
N1 Ti1 N2 C22 -78.4(4) . . . . ?
N3 Ti1 N2 C22 42.7(4) . . . . ?
O1 Ti1 N2 C22 174.8(4) . . . . ?
C26 Ti1 N2 C22 77.1(4) . . . . ?
C14 Ti1 N2 C22 170.8(5) . . . . ?
C1 O2 B1 C50 70.6(4) . . . . ?
C1 O2 B1 C38 -175.8(3) . . . . ?
C1 O2 B1 C44 -54.1(4) . . . . ?
Ti1 O1 C1 O2 143.5(4) . . . . ?
B1 O2 C1 O1 178.1(3) . . . . ?
C10 N1 C2 C7 -93.3(4) . . . . ?
Ti1 N1 C2 C7 96.6(4) . . . . ?
C10 N1 C2 C3 87.4(4) . . . . ?
Ti1 N1 C2 C3 -82.7(4) . . . . ?
C7 C2 C3 C4 -0.4(6) . . . . ?
N1 C2 C3 C4 179.0(3) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C2 C3 C4 C8 -179.0(4) . . . . ?
C3 C4 C5 C6 0.3(6) . . . . ?
C8 C4 C5 C6 179.4(4) . . . . ?
C4 C5 C6 C7 -0.5(6) . . . . ?
C4 C5 C6 C9 -179.5(4) . . . . ?
C5 C6 C7 C2 0.2(6) . . . . ?
C9 C6 C7 C2 179.2(4) . . . . ?
C3 C2 C7 C6 0.2(6) . . . . ?
N1 C2 C7 C6 -179.1(4) . . . . ?
C2 N1 C10 C13 174.7(3) . . . . ?
Ti1 N1 C10 C13 -15.6(4) . . . . ?
C2 N1 C10 C11 54.9(4) . . . . ?
Ti1 N1 C10 C11 -135.5(3) . . . . ?
C2 N1 C10 C12 -65.8(4) . . . . ?
Ti1 N1 C10 C12 103.9(3) . . . . ?
C22 N2 C14 C15 -95.4(4) . . . . ?
Ti1 N2 C14 C15 77.9(4) . . . . ?
C22 N2 C14 C19 85.6(4) . . . . ?
Ti1 N2 C14 C19 -101.1(4) . . . . ?
C22 N2 C14 Ti1 -173.3(4) . . . . ?
C19 C14 C15 C16 -1.4(6) . . . . ?
N2 C14 C15 C16 179.6(3) . . . . ?
Ti1 C14 C15 C16 -137.4(3) . . . . ?
C14 C15 C16 C17 0.9(6) . . . . ?
C14 C15 C16 C20 -177.8(4) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C20 C16 C17 C18 178.1(4) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C16 C17 C18 C21 -178.6(4) . . . . ?
C17 C18 C19 C14 -1.2(6) . . . . ?
C21 C18 C19 C14 178.2(4) . . . . ?
C15 C14 C19 C18 1.5(6) . . . . ?
N2 C14 C19 C18 -179.5(3) . . . . ?
Ti1 C14 C19 C18 130.3(3) . . . . ?
C14 N2 C22 C24 169.2(3) . . . . ?
Ti1 N2 C22 C24 -1.1(5) . . . . ?
C14 N2 C22 C23 -71.5(4) . . . . ?
Ti1 N2 C22 C23 118.3(4) . . . . ?
C14 N2 C22 C25 49.3(4) . . . . ?
Ti1 N2 C22 C25 -121.0(4) . . . . ?
C34 N3 C26 C31 82.0(4) . . . . ?
Ti1 N3 C26 C31 -101.1(3) . . . . ?
C34 N3 C26 C27 -101.2(4) . . . . ?
Ti1 N3 C26 C27 75.7(3) . . . . ?
C34 N3 C26 Ti1 -177.0(4) . . . . ?
C31 C26 C27 C28 0.9(5) . . . . ?
N3 C26 C27 C28 -176.0(3) . . . . ?
Ti1 C26 C27 C28 -129.5(3) . . . . ?
C26 C27 C28 C29 -1.0(5) . . . . ?
C26 C27 C28 C32 179.5(4) . . . . ?
C27 C28 C29 C30 0.3(6) . . . . ?
C32 C28 C29 C30 179.8(4) . . . . ?
C28 C29 C30 C31 0.4(6) . . . . ?
C28 C29 C30 C33 178.9(4) . . . . ?
C29 C30 C31 C26 -0.6(6) . . . . ?
C33 C30 C31 C26 -179.0(4) . . . . ?
C27 C26 C31 C30 -0.1(5) . . . . ?
N3 C26 C31 C30 176.7(3) . . . . ?
Ti1 C26 C31 C30 121.1(3) . . . . ?
C26 N3 C34 C37 -173.6(3) . . . . ?
Ti1 N3 C34 C37 11.8(6) . . . . ?
C26 N3 C34 C35 65.7(4) . . . . ?
Ti1 N3 C34 C35 -108.9(4) . . . . ?
C26 N3 C34 C36 -54.4(4) . . . . ?
Ti1 N3 C34 C36 131.0(4) . . . . ?
O2 B1 C38 C43 133.2(4) . . . . ?
C50 B1 C38 C43 -108.9(4) . . . . ?
C44 B1 C38 C43 19.4(5) . . . . ?
O2 B1 C38 C39 -49.4(4) . . . . ?
C50 B1 C38 C39 68.6(4) . . . . ?
C44 B1 C38 C39 -163.2(3) . . . . ?
C43 C38 C39 F1 175.9(3) . . . . ?
B1 C38 C39 F1 -1.8(5) . . . . ?
C43 C38 C39 C40 -2.3(6) . . . . ?
B1 C38 C39 C40 180.0(4) . . . . ?
F1 C39 C40 F2 1.8(6) . . . . ?
C38 C39 C40 F2 -179.9(4) . . . . ?
F1 C39 C40 C41 -177.7(4) . . . . ?
C38 C39 C40 C41 0.6(7) . . . . ?
F2 C40 C41 F3 0.3(6) . . . . ?
C39 C40 C41 F3 179.8(4) . . . . ?
F2 C40 C41 C42 -178.5(4) . . . . ?
C39 C40 C41 C42 1.0(7) . . . . ?
F3 C41 C42 F4 0.6(6) . . . . ?
C40 C41 C42 F4 179.5(4) . . . . ?
F3 C41 C42 C43 -179.5(4) . . . . ?
C40 C41 C42 C43 -0.7(6) . . . . ?
F4 C42 C43 F5 -1.5(5) . . . . ?
C41 C42 C43 F5 178.6(4) . . . . ?
F4 C42 C43 C38 178.6(4) . . . . ?
C41 C42 C43 C38 -1.2(6) . . . . ?
C39 C38 C43 F5 -177.3(3) . . . . ?
B1 C38 C43 F5 0.3(6) . . . . ?
C39 C38 C43 C42 2.6(6) . . . . ?
B1 C38 C43 C42 -179.9(4) . . . . ?
O2 B1 C44 C45 -61.0(4) . . . . ?
C50 B1 C44 C45 175.4(3) . . . . ?
C38 B1 C44 C45 50.9(5) . . . . ?
O2 B1 C44 C49 111.7(4) . . . . ?
C50 B1 C44 C49 -11.9(5) . . . . ?
C38 B1 C44 C49 -136.3(4) . . . . ?
C49 C44 C45 F6 -178.5(3) . . . . ?
B1 C44 C45 F6 -4.8(5) . . . . ?
C49 C44 C45 C46 1.1(5) . . . . ?
B1 C44 C45 C46 174.9(3) . . . . ?
F6 C45 C46 F7 -0.7(5) . . . . ?
C44 C45 C46 F7 179.7(3) . . . . ?
F6 C45 C46 C47 178.3(3) . . . . ?
C44 C45 C46 C47 -1.3(6) . . . . ?
F7 C46 C47 F8 0.0(5) . . . . ?
C45 C46 C47 F8 -178.9(3) . . . . ?
F7 C46 C47 C48 179.9(3) . . . . ?
C45 C46 C47 C48 0.9(6) . . . . ?
F8 C47 C48 F10 1.4(6) . . . . ?
C46 C47 C48 F10 -178.4(3) . . . . ?
F8 C47 C48 C49 179.5(3) . . . . ?
C46 C47 C48 C49 -0.3(6) . . . . ?
F10 C48 C49 F9 -0.5(5) . . . . ?
C47 C48 C49 F9 -178.5(3) . . . . ?
F10 C48 C49 C44 178.2(3) . . . . ?
C47 C48 C49 C44 0.2(6) . . . . ?
C45 C44 C49 F9 178.1(3) . . . . ?
B1 C44 C49 F9 4.9(6) . . . . ?
C45 C44 C49 C48 -0.5(5) . . . . ?
B1 C44 C49 C48 -173.7(4) . . . . ?
O2 B1 C50 C55 -2.4(6) . . . . ?
C38 B1 C50 C55 -113.2(4) . . . . ?
C44 B1 C50 C55 117.2(4) . . . . ?
O2 B1 C50 C51 174.0(3) . . . . ?
C38 B1 C50 C51 63.1(4) . . . . ?
C44 B1 C50 C51 -66.4(4) . . . . ?
C55 C50 C51 F11 -179.4(3) . . . . ?
B1 C50 C51 F11 3.7(5) . . . . ?
C55 C50 C51 C52 -0.9(6) . . . . ?
B1 C50 C51 C52 -177.8(4) . . . . ?
F11 C51 C52 F12 -1.9(6) . . . . ?
C50 C51 C52 F12 179.6(4) . . . . ?
F11 C51 C52 C53 177.6(4) . . . . ?
C50 C51 C52 C53 -0.9(6) . . . . ?
F12 C52 C53 F13 0.9(6) . . . . ?
C51 C52 C53 F13 -178.6(4) . . . . ?
F12 C52 C53 C54 -177.9(4) . . . . ?
C51 C52 C53 C54 2.6(6) . . . . ?
F13 C53 C54 F14 -0.1(6) . . . . ?
C52 C53 C54 F14 178.7(4) . . . . ?
F13 C53 C54 C55 178.8(3) . . . . ?
C52 C53 C54 C55 -2.4(6) . . . . ?
F14 C54 C55 F15 -0.5(5) . . . . ?
C53 C54 C55 F15 -179.3(3) . . . . ?
F14 C54 C55 C50 179.4(4) . . . . ?
C53 C54 C55 C50 0.5(6) . . . . ?
C51 C50 C55 F15 -179.0(3) . . . . ?
B1 C50 C55 F15 -2.5(6) . . . . ?
C51 C50 C55 C54 1.1(6) . . . . ?
B1 C50 C55 C54 177.6(4) . . . . ?
C56A C57A O3A C58A 178.2(9) . . . . ?
C57A O3A C58A C59A -176.9(8) . . . . ?
C56B C56B C57B O3B 111.2(19) 2_755 . . . ?
C56B C57B O3B C58B -65.2(19) . . . . ?
C57B O3B C58B C59B 178.9(14) . . . . ?
C56C C57C O3C C58C -152(4) . . . . ?
C57C O3C C58C C59C 162(4) . . . . ?
C56D C57D O3D C58D 177(3) . . . . ?
C57D O3D C58D C59D -180(4) . . . . ?

_refine_diff_density_max         1.404
_refine_diff_density_min         -1.426
_refine_diff_density_rms         0.090

_shelxl_version_number           2013-4




#==END






_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether and benzene'
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
