#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/60/7006039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7006039
loop_
_publ_author_name
'Johnson, Andrew L.'
'Davidson, Matthew G.'
'Mahon, Mary F.'
_publ_section_title
;
 Reactivity of boranes with a titanium(IV) amine tris(phenolate)
 alkoxide complex; formation of a Ti(IV) tetrahydroborate complex, a
 Ti(III) dimer and a Ti(IV) hydroxide Lewis acid adduct.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5405
_journal_page_last               5411
_journal_paper_doi               10.1039/b708378e
_journal_year                    2007
_chemical_formula_sum            'C55.5 H43 B F15 N O4 Ti'
_chemical_formula_weight         1131.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.3880(10)
_cell_angle_beta                 100.7370(10)
_cell_angle_gamma                99.759(3)
_cell_formula_units_Z            2
_cell_length_a                   11.8900(5)
_cell_length_b                   14.5430(4)
_cell_length_c                   16.4190(7)
_cell_measurement_reflns_used    48049
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      3.55
_cell_volume                     2566.42(17)
_computing_data_reduction
'Denzo and Scalepack (Otwinowski&Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_sigmaI/netI    0.1021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48049
_diffrn_reflns_theta_full        27.26
_diffrn_reflns_theta_max         27.26
_diffrn_reflns_theta_min         3.55
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.9557
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0032(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     695
_refine_ls_number_reflns         11290
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1480
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0891P)²+3.3855P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1727
_refine_ls_wR_factor_ref         0.2095
_reflns_number_gt                6259
_reflns_number_total             11290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708378e.txt
_cod_data_source_block           Compound-5
_cod_original_formula_sum        'C55.50 H43 B F15 N O4 Ti'
_cod_database_code               7006039
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.80894(6) 0.15847(5) 0.30378(5) 0.0303(2) Uani 1 1 d . . .
O1 O 0.8112(2) 0.04434(19) 0.32394(19) 0.0353(6) Uani 1 1 d . . .
O2 O 0.8489(2) 0.1741(2) 0.20640(18) 0.0362(7) Uani 1 1 d . . .
O3 O 0.8131(2) 0.26748(19) 0.39643(18) 0.0347(6) Uani 1 1 d . . .
O4 O 0.6377(2) 0.1276(2) 0.2348(2) 0.0334(6) Uani 1 1 d . . .
N1 N 1.0034(3) 0.1971(2) 0.3610(2) 0.0311(7) Uani 1 1 d . . .
F42 F 0.3791(2) -0.12011(18) 0.13924(17) 0.0499(7) Uani 1 1 d . . .
F43 F 0.3662(2) -0.26117(19) 0.2094(2) 0.0707(9) Uani 1 1 d . . .
F44 F 0.4795(3) -0.2188(2) 0.3829(2) 0.0739(9) Uani 1 1 d . . .
F45 F 0.6125(2) -0.0293(2) 0.48283(18) 0.0588(7) Uani 1 1 d . . .
F46 F 0.6259(2) 0.11333(17) 0.41294(16) 0.0428(6) Uani 1 1 d . . .
F52 F 0.5674(2) 0.29889(19) 0.23472(19) 0.0535(7) Uani 1 1 d . . .
F53 F 0.5099(3) 0.4622(2) 0.3294(2) 0.0764(10) Uani 1 1 d . . .
F54 F 0.3854(3) 0.4550(2) 0.4533(2) 0.0772(10) Uani 1 1 d . . .
F55 F 0.3314(2) 0.2836(2) 0.48464(19) 0.0598(8) Uani 1 1 d . . .
F56 F 0.3822(2) 0.11987(18) 0.38987(17) 0.0451(6) Uani 1 1 d . . .
F62 F 0.5580(2) 0.1211(2) 0.06802(17) 0.0495(7) Uani 1 1 d . . .
F63 F 0.3924(2) 0.0947(2) -0.07589(18) 0.0612(8) Uani 1 1 d . . .
F64 F 0.1587(2) 0.0410(2) -0.08290(18) 0.0590(7) Uani 1 1 d . . .
F65 F 0.0956(2) 0.0099(2) 0.06049(19) 0.0603(8) Uani 1 1 d . . .
F66 F 0.25904(19) 0.03765(19) 0.20569(17) 0.0463(6) Uani 1 1 d . . .
C1 C 1.0316(3) 0.1540(3) 0.4323(3) 0.0337(9) Uani 1 1 d . . .
H1A H 1.1168 0.1798 0.4629 0.040 Uiso 1 1 calc R . .
H1B H 0.9867 0.1766 0.4768 0.040 Uiso 1 1 calc R . .
C2 C 1.0635(3) 0.1548(3) 0.2904(3) 0.0346(9) Uani 1 1 d . . .
H2A H 1.1475 0.1627 0.3185 0.042 Uiso 1 1 calc R . .
H2B H 1.0267 0.0823 0.2601 0.042 Uiso 1 1 calc R . .
C3 C 1.0502(3) 0.3085(3) 0.3996(3) 0.0344(9) Uani 1 1 d . . .
H3A H 1.1375 0.3244 0.4165 0.041 Uiso 1 1 calc R . .
H3B H 1.0257 0.3366 0.3534 0.041 Uiso 1 1 calc R . .
C11 C 0.8890(3) -0.0107(3) 0.3450(3) 0.0344(9) Uani 1 1 d . . .
C12 C 0.8543(3) -0.1144(3) 0.3136(3) 0.0382(10) Uani 1 1 d . . .
C13 C 0.9404(4) -0.1644(3) 0.3337(3) 0.0397(10) Uani 1 1 d . . .
H13 H 0.9191 -0.2353 0.3136 0.048 Uiso 1 1 calc R . .
C14 C 1.0551(4) -0.1144(3) 0.3817(3) 0.0371(10) Uani 1 1 d . . .
C15 C 1.0848(3) -0.0098(3) 0.4139(3) 0.0363(9) Uani 1 1 d . . .
H15 H 1.1628 0.0256 0.4483 0.044 Uiso 1 1 calc R . .
C16 C 1.0026(3) 0.0424(3) 0.3966(3) 0.0329(9) Uani 1 1 d . . .
C17 C 0.7313(4) -0.1709(3) 0.2571(4) 0.0502(12) Uani 1 1 d . . .
H17A H 0.6732 -0.1461 0.2878 0.075 Uiso 1 1 calc R . .
H17B H 0.7214 -0.2423 0.2469 0.075 Uiso 1 1 calc R . .
H17C H 0.7194 -0.1612 0.2000 0.075 Uiso 1 1 calc R . .
C18 C 1.1481(4) -0.1715(3) 0.3962(3) 0.0500(12) Uani 1 1 d . . .
H18A H 1.1105 -0.2431 0.3745 0.075 Uiso 1 1 calc R . .
H18B H 1.1869 -0.1486 0.4597 0.075 Uiso 1 1 calc R . .
H18C H 1.2070 -0.1596 0.3637 0.075 Uiso 1 1 calc R . .
C21 C 0.9456(3) 0.2086(3) 0.1796(3) 0.0347(9) Uani 1 1 d . . .
C22 C 0.9326(3) 0.2492(3) 0.1131(3) 0.0364(9) Uani 1 1 d . . .
C23 C 1.0351(4) 0.2893(3) 0.0941(3) 0.0425(10) Uani 1 1 d . . .
H23 H 1.0283 0.3175 0.0490 0.051 Uiso 1 1 calc R . .
C24 C 1.1474(4) 0.2899(4) 0.1388(3) 0.0460(11) Uani 1 1 d . . .
C25 C 1.1552(4) 0.2458(3) 0.2019(3) 0.0392(10) Uani 1 1 d . . .
H25 H 1.2308 0.2440 0.2320 0.047 Uiso 1 1 calc R . .
C26 C 1.0563(3) 0.2041(3) 0.2228(3) 0.0347(9) Uani 1 1 d . . .
C27 C 0.8121(4) 0.2491(3) 0.0649(3) 0.0402(10) Uani 1 1 d . . .
H27A H 0.7652 0.1800 0.0339 0.060 Uiso 1 1 calc R . .
H27B H 0.8196 0.2818 0.0217 0.060 Uiso 1 1 calc R . .
H27C H 0.7729 0.2853 0.1076 0.060 Uiso 1 1 calc R . .
C28 C 1.2577(4) 0.3367(5) 0.1190(4) 0.0658(15) Uani 1 1 d . . .
H28A H 1.2584 0.4061 0.1255 0.099 Uiso 1 1 calc R . .
H28B H 1.2587 0.2992 0.0581 0.099 Uiso 1 1 calc R . .
H28C H 1.3274 0.3350 0.1605 0.099 Uiso 1 1 calc R . .
C31 C 0.8887(3) 0.3371(3) 0.4745(3) 0.0328(9) Uani 1 1 d . . .
C32 C 0.8431(3) 0.3818(3) 0.5448(3) 0.0355(9) Uani 1 1 d . . .
C33 C 0.9255(4) 0.4501(3) 0.6221(3) 0.0383(10) Uani 1 1 d . . .
H33 H 0.8975 0.4830 0.6713 0.046 Uiso 1 1 calc R . .
C34 C 1.0459(4) 0.4716(3) 0.6298(3) 0.0409(10) Uani 1 1 d . . .
C35 C 1.0866(4) 0.4251(3) 0.5577(3) 0.0380(10) Uani 1 1 d . . .
H35 H 1.1689 0.4396 0.5619 0.046 Uiso 1 1 calc R . .
C36 C 1.0084(3) 0.3571(3) 0.4785(3) 0.0332(9) Uani 1 1 d . . .
C37 C 0.7134(4) 0.3559(3) 0.5386(3) 0.0436(10) Uani 1 1 d . . .
H37A H 0.6692 0.3617 0.4845 0.065 Uiso 1 1 calc R . .
H37B H 0.6969 0.4019 0.5906 0.065 Uiso 1 1 calc R . .
H37C H 0.6893 0.2872 0.5366 0.065 Uiso 1 1 calc R . .
C38 C 1.1331(4) 0.5455(4) 0.7148(3) 0.0538(12) Uani 1 1 d . . .
H38A H 1.1836 0.5960 0.7008 0.081 Uiso 1 1 calc R . .
H38B H 1.1821 0.5099 0.7422 0.081 Uiso 1 1 calc R . .
H38C H 1.0898 0.5782 0.7561 0.081 Uiso 1 1 calc R . .
C41 C 0.4988(3) 0.0058(3) 0.2737(3) 0.0327(9) Uani 1 1 d . . .
C42 C 0.4368(3) -0.0918(3) 0.2256(3) 0.0389(10) Uani 1 1 d . . .
C43 C 0.4283(4) -0.1663(3) 0.2613(4) 0.0489(12) Uani 1 1 d . . .
C44 C 0.4857(4) -0.1458(4) 0.3474(4) 0.0493(12) Uani 1 1 d . . .
C45 C 0.5528(4) -0.0515(4) 0.3978(3) 0.0445(11) Uani 1 1 d . . .
C46 C 0.5581(3) 0.0204(3) 0.3602(3) 0.0376(10) Uani 1 1 d . . .
C51 C 0.4822(3) 0.2009(3) 0.3087(3) 0.0348(9) Uani 1 1 d . . .
C52 C 0.5109(4) 0.2918(3) 0.2974(3) 0.0430(11) Uani 1 1 d . . .
C53 C 0.4807(4) 0.3779(3) 0.3458(4) 0.0562(14) Uani 1 1 d . . .
C54 C 0.4197(4) 0.3736(4) 0.4075(4) 0.0525(13) Uani 1 1 d . . .
C55 C 0.3903(4) 0.2866(4) 0.4223(3) 0.0474(12) Uani 1 1 d . . .
C56 C 0.4205(3) 0.2023(3) 0.3729(3) 0.0383(10) Uani 1 1 d . . .
C61 C 0.4168(3) 0.0791(3) 0.1443(3) 0.0344(9) Uani 1 1 d . . .
C62 C 0.4422(4) 0.0921(3) 0.0701(3) 0.0409(10) Uani 1 1 d . . .
C63 C 0.3590(4) 0.0800(3) -0.0069(3) 0.0446(11) Uani 1 1 d . . .
C64 C 0.2417(4) 0.0518(3) -0.0097(3) 0.0443(11) Uani 1 1 d . . .
C65 C 0.2094(3) 0.0375(3) 0.0618(3) 0.0422(11) Uani 1 1 d . . .
C66 C 0.2967(4) 0.0512(3) 0.1361(3) 0.0388(10) Uani 1 1 d . . .
B1 B 0.5101(4) 0.1014(3) 0.2405(3) 0.0313(10) Uani 1 1 d . . .
C1T C 1.0126(6) 0.7322(5) 0.1368(4) 0.0686(15) Uani 1 1 d . . .
C2T C 0.8891(5) 0.7084(5) 0.1095(4) 0.0761(17) Uani 1 1 d . . .
H2T H 0.8497 0.7591 0.1057 0.091 Uiso 1 1 calc R . .
C3T C 0.8257(7) 0.6146(7) 0.0888(4) 0.093(2) Uani 1 1 d . . .
H3T H 0.7420 0.6004 0.0707 0.112 Uiso 1 1 calc R . .
C4T C 0.8779(10) 0.5399(7) 0.0930(6) 0.117(3) Uani 1 1 d . . .
H4T H 0.8318 0.4740 0.0780 0.141 Uiso 1 1 calc R . .
C5T C 1.0000(12) 0.5615(7) 0.1195(7) 0.136(3) Uani 1 1 d . . .
H5T H 1.0380 0.5096 0.1218 0.163 Uiso 1 1 calc R . .
C6T C 1.0635(7) 0.6526(7) 0.1414(5) 0.099(2) Uani 1 1 d . . .
H6T H 1.1469 0.6655 0.1611 0.119 Uiso 1 1 calc R . .
C7T C 1.0811(7) 0.8332(5) 0.1578(5) 0.095(2) Uani 1 1 d . . .
H7T1 H 1.1654 0.8360 0.1753 0.142 Uiso 1 1 calc R . .
H7T2 H 1.0594 0.8794 0.2068 0.142 Uiso 1 1 calc R . .
H7T3 H 1.0648 0.8523 0.1054 0.142 Uiso 1 1 calc R . .
C11T C 0.5370(11) 0.3888(8) -0.0322(7) 0.112(5) Uiso 0.50 1 d PGU A -1
H11T H 0.5496 0.3301 -0.0717 0.134 Uiso 0.50 1 calc PR A -1
C12T C 0.5485(12) 0.4014(9) 0.0567(8) 0.119(7) Uiso 0.50 1 d PGU A -1
H12T H 0.5690 0.3512 0.0780 0.143 Uiso 0.50 1 calc PR A -1
C13T C 0.5301(11) 0.4873(10) 0.1145(6) 0.111(5) Uiso 0.50 1 d PGU A -1
H13T H 0.5380 0.4959 0.1752 0.133 Uiso 0.50 1 calc PR A -1
C14T C 0.5002(11) 0.5607(8) 0.0833(7) 0.116(7) Uiso 0.50 1 d PGDU A -1
H14T H 0.4876 0.6194 0.1228 0.140 Uiso 0.50 1 calc PR A -1
C15T C 0.4886(12) 0.5481(8) -0.0056(7) 0.100(4) Uiso 0.50 1 d PGU A -1
C16T C 0.5070(11) 0.4622(9) -0.0634(6) 0.101(6) Uiso 0.50 1 d PGDU A -1
H16T H 0.4991 0.4536 -0.1242 0.121 Uiso 0.50 1 calc PR A -1
C17T C 0.460(4) 0.621(3) -0.0297(17) 0.242(18) Uiso 0.50 1 d PD A -1
H17D H 0.4545 0.6047 -0.0932 0.363 Uiso 0.50 1 calc PR A -1
H17E H 0.5212 0.6832 0.0043 0.363 Uiso 0.50 1 calc PR A -1
H17F H 0.3842 0.6298 -0.0180 0.363 Uiso 0.50 1 calc PR A -1
H4 H 0.643(3) 0.132(2) 0.187(2) 0.002(8) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ti1 O3 117.58(13) . . ?
O1 Ti1 O2 120.20(13) . . ?
O3 Ti1 O2 119.33(13) . . ?
O1 Ti1 O4 100.56(11) . . ?
O3 Ti1 O4 99.68(12) . . ?
O2 Ti1 O4 86.82(12) . . ?
O1 Ti1 N1 84.64(11) . . ?
O3 Ti1 N1 84.19(12) . . ?
O2 Ti1 N1 84.18(11) . . ?
O4 Ti1 N1 170.98(13) . . ?
C11 O1 Ti1 141.1(2) . . ?
C21 O2 Ti1 140.9(2) . . ?
C31 O3 Ti1 141.6(2) . . ?
B1 O4 Ti1 143.5(3) . . ?
C2 N1 C3 108.7(3) . . ?
C2 N1 C1 108.3(3) . . ?
C3 N1 C1 109.5(3) . . ?
C2 N1 Ti1 110.2(2) . . ?
C3 N1 Ti1 110.0(2) . . ?
C1 N1 Ti1 110.1(2) . . ?
C16 C1 N1 112.6(3) . . ?
C26 C2 N1 112.7(3) . . ?
C36 C3 N1 113.2(3) . . ?
O1 C11 C12 120.5(3) . . ?
O1 C11 C16 117.2(3) . . ?
C12 C11 C16 122.3(3) . . ?
C11 C12 C13 116.8(4) . . ?
C11 C12 C17 121.7(3) . . ?
C13 C12 C17 121.4(4) . . ?
C14 C13 C12 122.5(4) . . ?
C13 C14 C15 118.5(4) . . ?
C13 C14 C18 120.9(4) . . ?
C15 C14 C18 120.6(4) . . ?
C16 C15 C14 120.9(4) . . ?
C15 C16 C11 118.9(4) . . ?
C15 C16 C1 121.8(3) . . ?
C11 C16 C1 119.3(3) . . ?
O2 C21 C22 120.5(3) . . ?
O2 C21 C26 118.0(4) . . ?
C22 C21 C26 121.5(4) . . ?
C21 C22 C23 117.3(4) . . ?
C21 C22 C27 120.5(4) . . ?
C23 C22 C27 122.3(4) . . ?
C22 C23 C24 122.6(4) . . ?
C25 C24 C23 117.9(4) . . ?
C25 C24 C28 120.5(4) . . ?
C23 C24 C28 121.6(4) . . ?
C24 C25 C26 121.9(4) . . ?
C25 C26 C21 118.8(4) . . ?
C25 C26 C2 122.4(4) . . ?
C21 C26 C2 118.8(3) . . ?
O3 C31 C32 119.6(3) . . ?
O3 C31 C36 117.2(4) . . ?
C32 C31 C36 123.2(4) . . ?
C31 C32 C33 116.2(4) . . ?
C31 C32 C37 121.5(4) . . ?
C33 C32 C37 122.3(4) . . ?
C34 C33 C32 122.8(4) . . ?
C35 C34 C33 118.6(4) . . ?
C35 C34 C38 119.8(4) . . ?
C33 C34 C38 121.6(4) . . ?
C34 C35 C36 121.1(4) . . ?
C31 C36 C35 118.1(4) . . ?
C31 C36 C3 120.0(3) . . ?
C35 C36 C3 121.8(4) . . ?
C42 C41 C46 113.3(4) . . ?
C42 C41 B1 127.9(4) . . ?
C46 C41 B1 118.9(3) . . ?
F42 C42 C41 121.0(4) . . ?
F42 C42 C43 115.7(4) . . ?
C41 C42 C43 123.3(4) . . ?
F43 C43 C44 119.9(4) . . ?
F43 C43 C42 119.9(4) . . ?
C44 C43 C42 120.1(4) . . ?
F44 C44 C43 120.7(4) . . ?
F44 C44 C45 119.7(4) . . ?
C43 C44 C45 119.6(4) . . ?
F45 C45 C44 120.9(4) . . ?
F45 C45 C46 120.6(4) . . ?
C44 C45 C46 118.5(4) . . ?
F46 C46 C45 116.5(4) . . ?
F46 C46 C41 118.4(3) . . ?
C45 C46 C41 125.1(4) . . ?
C52 C51 C56 114.0(4) . . ?
C52 C51 B1 119.2(4) . . ?
C56 C51 B1 126.4(3) . . ?
F52 C52 C51 119.5(4) . . ?
F52 C52 C53 116.9(4) . . ?
C51 C52 C53 123.6(5) . . ?
F53 C53 C54 121.2(5) . . ?
F53 C53 C52 119.7(5) . . ?
C54 C53 C52 119.1(4) . . ?
F54 C54 C53 120.5(5) . . ?
F54 C54 C55 119.5(5) . . ?
C53 C54 C55 119.9(4) . . ?
F55 C55 C54 119.5(4) . . ?
F55 C55 C56 120.9(4) . . ?
C54 C55 C56 119.6(5) . . ?
F56 C56 C55 114.6(4) . . ?
F56 C56 C51 121.7(4) . . ?
C55 C56 C51 123.7(4) . . ?
C62 C61 C66 113.0(4) . . ?
C62 C61 B1 127.8(3) . . ?
C66 C61 B1 119.0(4) . . ?
C61 C62 F62 120.1(3) . . ?
C61 C62 C63 125.3(4) . . ?
F62 C62 C63 114.6(4) . . ?
F63 C63 C64 121.0(4) . . ?
F63 C63 C62 120.9(4) . . ?
C64 C63 C62 118.0(4) . . ?
F64 C64 C65 120.4(4) . . ?
F64 C64 C63 119.5(4) . . ?
C65 C64 C63 120.1(4) . . ?
F65 C65 C64 121.2(4) . . ?
F65 C65 C66 120.1(4) . . ?
C64 C65 C66 118.7(4) . . ?
F66 C66 C65 116.0(4) . . ?
F66 C66 C61 119.2(3) . . ?
C65 C66 C61 124.8(4) . . ?
O4 B1 C41 105.8(3) . . ?
O4 B1 C61 110.8(3) . . ?
C41 B1 C61 113.8(3) . . ?
O4 B1 C51 108.9(3) . . ?
C41 B1 C51 113.9(3) . . ?
C61 B1 C51 103.6(3) . . ?
C2T C1T C6T 115.8(6) . . ?
C2T C1T C7T 120.7(7) . . ?
C6T C1T C7T 123.5(7) . . ?
C3T C2T C1T 120.7(7) . . ?
C2T C3T C4T 121.8(8) . . ?
C3T C4T C5T 118.6(8) . . ?
C6T C5T C4T 120.7(9) . . ?
C5T C6T C1T 122.4(8) . . ?
C12T C11T C16T 120.0 . . ?
C11T C12T C13T 120.0 . . ?
C12T C13T C14T 120.0 . . ?
C15T C14T C13T 120.0 . . ?
C17T C15T C16T 123.8(8) . . ?
C17T C15T C14T 116.2(8) . . ?
C16T C15T C14T 120.0 . . ?
C15T C16T C11T 120.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.795(3) . ?
Ti1 O3 1.804(3) . ?
Ti1 O2 1.819(3) . ?
Ti1 O4 2.034(3) . ?
Ti1 N1 2.227(3) . ?
O1 C11 1.387(4) . ?
O2 C21 1.378(5) . ?
O3 C31 1.386(5) . ?
O4 B1 1.528(5) . ?
N1 C2 1.498(5) . ?
N1 C3 1.500(5) . ?
N1 C1 1.505(5) . ?
F42 C42 1.350(5) . ?
F43 C43 1.361(5) . ?
F44 C44 1.362(5) . ?
F45 C45 1.352(5) . ?
F46 C46 1.363(5) . ?
F52 C52 1.350(5) . ?
F53 C53 1.339(5) . ?
F54 C54 1.359(5) . ?
F55 C55 1.351(6) . ?
F56 C56 1.340(5) . ?
F62 C62 1.380(5) . ?
F63 C63 1.334(5) . ?
F64 C64 1.352(5) . ?
F65 C65 1.338(5) . ?
F66 C66 1.359(5) . ?
C1 C16 1.494(5) . ?
C2 C26 1.497(6) . ?
C3 C36 1.486(6) . ?
C11 C12 1.388(6) . ?
C11 C16 1.395(5) . ?
C12 C13 1.401(6) . ?
C12 C17 1.511(6) . ?
C13 C14 1.383(6) . ?
C14 C15 1.400(6) . ?
C14 C18 1.518(6) . ?
C15 C16 1.378(5) . ?
C21 C22 1.392(6) . ?
C21 C26 1.397(5) . ?
C22 C23 1.392(6) . ?
C22 C27 1.502(5) . ?
C23 C24 1.396(6) . ?
C24 C25 1.378(6) . ?
C24 C28 1.512(6) . ?
C25 C26 1.381(6) . ?
C31 C32 1.387(6) . ?
C31 C36 1.389(5) . ?
C32 C33 1.403(6) . ?
C32 C37 1.501(6) . ?
C33 C34 1.386(6) . ?
C34 C35 1.383(6) . ?
C34 C38 1.521(6) . ?
C35 C36 1.399(6) . ?
C41 C42 1.380(6) . ?
C41 C46 1.395(6) . ?
C41 B1 1.640(6) . ?
C42 C43 1.384(6) . ?
C43 C44 1.363(7) . ?
C44 C45 1.367(7) . ?
C45 C46 1.370(6) . ?
C51 C52 1.387(6) . ?
C51 C56 1.390(6) . ?
C51 B1 1.655(6) . ?
C52 C53 1.399(7) . ?
C53 C54 1.362(7) . ?
C54 C55 1.364(7) . ?
C55 C56 1.385(6) . ?
C61 C62 1.370(6) . ?
C61 C66 1.385(6) . ?
C61 B1 1.653(6) . ?
C62 C63 1.393(6) . ?
C63 C64 1.373(6) . ?
C64 C65 1.366(6) . ?
C65 C66 1.382(6) . ?
C1T C2T 1.401(8) . ?
C1T C6T 1.411(10) . ?
C1T C7T 1.452(8) . ?
C2T C3T 1.344(9) . ?
C3T C4T 1.354(11) . ?
C4T C5T 1.385(13) . ?
C5T C6T 1.309(11) . ?
C11T C12T 1.3900 . ?
C11T C16T 1.3900 . ?
C12T C13T 1.3900 . ?
C13T C14T 1.3900 . ?
C14T C15T 1.3900 . ?
C15T C17T 1.32(3) . ?
C15T C16T 1.3900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4 H4 F62 0.82(3) 1.97(3) 2.691(4) 147(3) .
