#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/20/7012062.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_7012062
loop_
_publ_author_name
'Cole, Sarah C.'
'Coles, Martyn P.'
'Hitchcock, Peter B.'
_publ_section_title
;
 Transition-metal imido-boroxide complexes: a structural and
 spectroscopic investigation of the influence of boron
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4168
_journal_paper_doi               10.1039/b207277g
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         '(C50 H63 B2 N3 O1 Ti1).1/2(C6 H14)''
_chemical_formula_sum            'C53 H70 B2 N3 O2 Ti'
_chemical_formula_weight         850.64
_chemical_name_common            '[Ti(NtBu)(py)(OBMes2)2].1/2(hexane)'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-01-11T16:10:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.029(3)
_cell_angle_beta                 98.130(2)
_cell_angle_gamma                91.726(3)
_cell_formula_units_Z            2
_cell_length_a                   11.7856(6)
_cell_length_b                   11.9638(4)
_cell_length_c                   17.5685(9)
_cell_measurement_reflns_used    8348
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      4.076
_cell_measurement_wavelength     0.71073
_cell_volume                     2447.1(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0727
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14981
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         4.12
_exptl_absorpt_coefficient_mu    0.217
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             914
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.765
_refine_diff_density_min         -0.577
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    'riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         8545
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0619
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+2.4260P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1624
_reflns_number_gt                6318
_reflns_number_total             8545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207277g.txt
_cod_data_source_block           (4)jan702
_cod_original_cell_volume        2447.07(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012062
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
Ti Ti 0.77583(4) 0.28631(4) 0.18370(3) 0.02379(16) Uani 1 1 d . . .
O1 O 0.89814(17) 0.38902(16) 0.23009(12) 0.0286(5) Uani 1 1 d . . .
O2 O 0.68288(17) 0.17387(15) 0.22391(12) 0.0277(5) Uani 1 1 d . . .
N1 N 0.6527(2) 0.41561(19) 0.21381(14) 0.0252(5) Uani 1 1 d . . .
N2 N 0.9096(2) 0.1582(2) 0.18048(17) 0.0365(7) Uani 1 1 d . . .
N3 N 0.7381(2) 0.3012(2) 0.08750(14) 0.0292(6) Uani 1 1 d . . .
C1 C 0.6817(3) 0.5245(2) 0.2130(2) 0.0353(8) Uani 1 1 d . . .
H1 H 0.7596 0.5453 0.2111 0.042 Uiso 1 1 calc R . .
C2 C 0.6040(3) 0.6075(3) 0.2148(2) 0.0422(9) Uani 1 1 d . . .
H2 H 0.6281 0.6838 0.2137 0.051 Uiso 1 1 calc R . .
C3 C 0.4915(3) 0.5790(3) 0.2181(2) 0.0420(9) Uani 1 1 d . . .
H3 H 0.4361 0.635 0.2186 0.05 Uiso 1 1 calc R . .
C4 C 0.4599(3) 0.4679(3) 0.2206(2) 0.0406(8) Uani 1 1 d . . .
H4 H 0.3827 0.4457 0.2238 0.049 Uiso 1 1 calc R . .
C5 C 0.5431(3) 0.3891(2) 0.21845(19) 0.0323(7) Uani 1 1 d . . .
H5 H 0.5212 0.3124 0.2204 0.039 Uiso 1 1 calc R . .
C6 C 0.9530(3) 0.1277(3) 0.1166(3) 0.0566(11) Uani 1 1 d . . .
H6 H 0.9245 0.1609 0.0701 0.068 Uiso 1 1 calc R . .
C7 C 1.0374(4) 0.0502(4) 0.1150(4) 0.0776(16) Uani 1 1 d . . .
H7 H 1.0668 0.0316 0.0685 0.093 Uiso 1 1 calc R . .
C8 C 1.0772(4) 0.0013(4) 0.1804(4) 0.0851(19) Uani 1 1 d . . .
H8 H 1.1337 -0.0537 0.1802 0.102 Uiso 1 1 calc R . .
C9 C 1.0361(4) 0.0312(4) 0.2466(4) 0.0739(15) Uani 1 1 d . . .
H9 H 1.0643 -0.0012 0.2934 0.089 Uiso 1 1 calc R . .
C10 C 0.9517(3) 0.1105(3) 0.2445(3) 0.0525(10) Uani 1 1 d . . .
H10 H 0.923 0.1314 0.2908 0.063 Uiso 1 1 calc R . .
C11 C 1.0190(2) 0.5310(2) 0.32205(17) 0.0261(6) Uani 1 1 d . . .
C12 C 1.0987(3) 0.6219(3) 0.32109(18) 0.0318(7) Uani 1 1 d . . .
C13 C 1.1023(3) 0.7128(3) 0.37513(19) 0.0345(8) Uani 1 1 d . . .
H13 H 1.1556 0.7733 0.3731 0.041 Uiso 1 1 calc R . .
C14 C 1.0310(3) 0.7175(3) 0.43132(18) 0.0342(7) Uani 1 1 d . . .
C15 C 0.9561(3) 0.6270(3) 0.43349(18) 0.0349(7) Uani 1 1 d . . .
H15 H 0.908 0.6276 0.4726 0.042 Uiso 1 1 calc R . .
C16 C 0.9480(3) 0.5348(2) 0.38057(17) 0.0289(7) Uani 1 1 d . . .
C17 C 1.1819(3) 0.6253(3) 0.2635(2) 0.0463(9) Uani 1 1 d . . .
H17A H 1.2096 0.7027 0.2603 0.069 Uiso 1 1 calc R . .
H17B H 1.1433 0.5966 0.2129 0.069 Uiso 1 1 calc R . .
H17C H 1.247 0.5789 0.28 0.069 Uiso 1 1 calc R . .
C18 C 1.0358(3) 0.8175(3) 0.4885(2) 0.0440(9) Uani 1 1 d . . .
H18A H 1.1002 0.8109 0.5298 0.066 Uiso 1 1 calc R . .
H18B H 0.964 0.8197 0.5106 0.066 Uiso 1 1 calc R . .
H18C H 1.0464 0.8864 0.4622 0.066 Uiso 1 1 calc R . .
C19 C 0.8650(3) 0.4403(3) 0.39126(19) 0.0381(8) Uani 1 1 d . . .
H19A H 0.8492 0.444 0.4446 0.057 Uiso 1 1 calc R . .
H19B H 0.8985 0.3685 0.3798 0.057 Uiso 1 1 calc R . .
H19C H 0.7933 0.4471 0.3563 0.057 Uiso 1 1 calc R . .
C20 C 1.1086(2) 0.3694(2) 0.22534(17) 0.0246(6) Uani 1 1 d . . .
C21 C 1.1178(2) 0.3665(2) 0.14608(17) 0.0265(7) Uani 1 1 d . . .
C22 C 1.2003(3) 0.3023(2) 0.11726(18) 0.0292(7) Uani 1 1 d . . .
H22 H 1.2068 0.3033 0.064 0.035 Uiso 1 1 calc R . .
C23 C 1.2731(3) 0.2370(2) 0.16343(18) 0.0290(7) Uani 1 1 d . . .
C24 C 1.2665(3) 0.2422(2) 0.24169(18) 0.0284(7) Uani 1 1 d . . .
H24 H 1.3174 0.2 0.2748 0.034 Uiso 1 1 calc R . .
C25 C 1.1867(3) 0.3079(2) 0.27305(17) 0.0278(7) Uani 1 1 d . . .
C26 C 1.0389(3) 0.4310(3) 0.09097(18) 0.0354(8) Uani 1 1 d . . .
H26A H 1.052 0.4115 0.0381 0.053 Uiso 1 1 calc R . .
H26B H 1.0543 0.5115 0.1026 0.053 Uiso 1 1 calc R . .
H26C H 0.9591 0.4119 0.0963 0.053 Uiso 1 1 calc R . .
C27 C 1.3538(3) 0.1606(3) 0.1286(2) 0.0401(8) Uani 1 1 d . . .
H27A H 1.3115 0.0923 0.1059 0.06 Uiso 1 1 calc R . .
H27B H 1.4152 0.141 0.1688 0.06 Uiso 1 1 calc R . .
H27C H 1.3871 0.1988 0.0886 0.06 Uiso 1 1 calc R . .
C28 C 1.1817(3) 0.3070(3) 0.35839(19) 0.0438(9) Uani 1 1 d . . .
H28A H 1.1094 0.2703 0.3668 0.066 Uiso 1 1 calc R . .
H28B H 1.1861 0.3841 0.3806 0.066 Uiso 1 1 calc R . .
H28C H 1.2462 0.266 0.3831 0.066 Uiso 1 1 calc R . .
C29 C 0.5529(3) 0.0613(2) 0.29879(17) 0.0257(6) Uani 1 1 d . . .
C30 C 0.5570(3) 0.1314(2) 0.36659(17) 0.0279(7) Uani 1 1 d . . .
C31 C 0.4757(3) 0.1177(3) 0.41626(19) 0.0359(8) Uani 1 1 d . . .
H31 H 0.4811 0.1648 0.462 0.043 Uiso 1 1 calc R . .
C32 C 0.3872(3) 0.0370(3) 0.4005(2) 0.0364(8) Uani 1 1 d . . .
C33 C 0.3825(3) -0.0307(3) 0.3336(2) 0.0368(8) Uani 1 1 d . . .
H33 H 0.3217 -0.0856 0.3215 0.044 Uiso 1 1 calc R . .
C34 C 0.4632(3) -0.0215(2) 0.28372(19) 0.0313(7) Uani 1 1 d . . .
C35 C 0.6509(3) 0.2206(3) 0.38957(19) 0.0382(8) Uani 1 1 d . . .
H35A H 0.6319 0.2879 0.3616 0.057 Uiso 1 1 calc R . .
H35B H 0.7237 0.1928 0.3769 0.057 Uiso 1 1 calc R . .
H35C H 0.658 0.239 0.4451 0.057 Uiso 1 1 calc R . .
C36 C 0.2992(3) 0.0238(3) 0.4550(2) 0.0548(10) Uani 1 1 d . . .
H36A H 0.2988 -0.053 0.4717 0.082 Uiso 1 1 calc R . .
H36B H 0.2231 0.0397 0.4284 0.082 Uiso 1 1 calc R . .
H36C H 0.319 0.0763 0.5 0.082 Uiso 1 1 calc R . .
C37 C 0.4497(3) -0.1018(3) 0.2131(2) 0.0427(9) Uani 1 1 d . . .
H37A H 0.5098 -0.1568 0.2191 0.064 Uiso 1 1 calc R . .
H37B H 0.4562 -0.06 0.1673 0.064 Uiso 1 1 calc R . .
H37C H 0.3743 -0.1407 0.2072 0.064 Uiso 1 1 calc R . .
C38 C 0.7107(3) -0.0347(2) 0.21384(17) 0.0264(7) Uani 1 1 d . . .
C39 C 0.7105(3) -0.0594(2) 0.13450(17) 0.0287(7) Uani 1 1 d . . .
C40 C 0.7736(3) -0.1470(2) 0.10997(18) 0.0330(7) Uani 1 1 d . . .
H40 H 0.7724 -0.1626 0.0563 0.04 Uiso 1 1 calc R . .
C41 C 0.8385(3) -0.2126(2) 0.16135(19) 0.0325(7) Uani 1 1 d . . .
C42 C 0.8366(3) -0.1904(2) 0.23884(19) 0.0317(7) Uani 1 1 d . . .
H42 H 0.8796 -0.2351 0.2748 0.038 Uiso 1 1 calc R . .
C43 C 0.7732(3) -0.1039(2) 0.26607(18) 0.0296(7) Uani 1 1 d . . .
C44 C 0.6424(3) 0.0078(3) 0.07459(18) 0.0390(8) Uani 1 1 d . . .
H44A H 0.687 0.0758 0.0671 0.058 Uiso 1 1 calc R . .
H44B H 0.5701 0.0284 0.0921 0.058 Uiso 1 1 calc R . .
H44C H 0.6261 -0.0373 0.0258 0.058 Uiso 1 1 calc R . .
C45 C 0.9107(3) -0.3030(3) 0.1325(2) 0.0479(9) Uani 1 1 d . . .
H45A H 0.9786 -0.2687 0.1155 0.072 Uiso 1 1 calc R . .
H45B H 0.8657 -0.3467 0.0891 0.072 Uiso 1 1 calc R . .
H45C H 0.9346 -0.3525 0.174 0.072 Uiso 1 1 calc R . .
C46 C 0.7773(4) -0.0836(3) 0.3516(2) 0.0502(10) Uani 1 1 d . . .
H46A H 0.8184 -0.1436 0.3782 0.075 Uiso 1 1 calc R . .
H46B H 0.699 -0.0824 0.3643 0.075 Uiso 1 1 calc R . .
H46C H 0.8172 -0.0115 0.3682 0.075 Uiso 1 1 calc R . .
C47 C 0.6907(3) 0.3285(3) 0.00992(18) 0.0374(8) Uani 1 1 d . . .
C48 C 0.6993(4) 0.4559(3) 0.0042(2) 0.0535(10) Uani 1 1 d . . .
H48A H 0.6547 0.4923 0.0408 0.08 Uiso 1 1 calc R . .
H48B H 0.6689 0.4749 -0.0482 0.08 Uiso 1 1 calc R . .
H48C H 0.7798 0.482 0.0162 0.08 Uiso 1 1 calc R . .
C49 C 0.7586(4) 0.2711(4) -0.0475(2) 0.0570(11) Uani 1 1 d . . .
H49A H 0.8393 0.2967 -0.0361 0.086 Uiso 1 1 calc R . .
H49B H 0.7275 0.29 -0.0998 0.086 Uiso 1 1 calc R . .
H49C H 0.7527 0.1898 -0.0437 0.086 Uiso 1 1 calc R . .
C50 C 0.5652(3) 0.2892(3) -0.0068(2) 0.0510(10) Uani 1 1 d . . .
H50A H 0.5592 0.2077 -0.0038 0.076 Uiso 1 1 calc R . .
H50B H 0.5329 0.3094 -0.0585 0.076 Uiso 1 1 calc R . .
H50C H 0.5227 0.3253 0.0313 0.076 Uiso 1 1 calc R . .
C51 C 0.5283(10) 0.5497(5) 0.4941(4) 0.159(4) Uani 1 1 d D . .
H51A H 0.5287 0.6006 0.5404 0.191 Uiso 1 1 calc R . .
H51B H 0.6091 0.5333 0.4899 0.191 Uiso 1 1 calc R . .
C52 C 0.485(2) 0.6056(11) 0.4309(7) 0.48(2) Uani 1 1 d D . .
H52A H 0.436 0.6681 0.4429 0.578 Uiso 1 1 calc R . .
H52B H 0.4459 0.5559 0.3877 0.578 Uiso 1 1 calc R . .
C53 C 0.6112(11) 0.645(2) 0.4204(9) 0.50(3) Uani 1 1 d D . .
H53A H 0.6303 0.6108 0.3721 0.751 Uiso 1 1 calc R . .
H53B H 0.6655 0.6212 0.4636 0.751 Uiso 1 1 calc R . .
H53C H 0.6159 0.7266 0.419 0.751 Uiso 1 1 calc R . .
B1 B 1.0037(3) 0.4288(3) 0.2574(2) 0.0253(7) Uani 1 1 d . . .
B2 B 0.6491(3) 0.0736(3) 0.24359(19) 0.0241(7) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ti O1 113.19(11) . . ?
N3 Ti O2 113.26(11) . . ?
O1 Ti O2 133.50(9) . . ?
N3 Ti N2 100.14(11) . . ?
O1 Ti N2 86.66(9) . . ?
O2 Ti N2 87.42(9) . . ?
N3 Ti N1 91.86(10) . . ?
O1 Ti N1 87.55(8) . . ?
O2 Ti N1 88.92(8) . . ?
N2 Ti N1 167.95(10) . . ?
B1 O1 Ti 159.91(19) . . ?
B2 O2 Ti 158.92(19) . . ?
C5 N1 C1 117.1(2) . . ?
C5 N1 Ti 122.00(19) . . ?
C1 N1 Ti 119.7(2) . . ?
C10 N2 C6 116.8(3) . . ?
C10 N2 Ti 120.0(2) . . ?
C6 N2 Ti 123.1(3) . . ?
C47 N3 Ti 169.4(2) . . ?
N1 C1 C2 123.1(3) . . ?
C3 C2 C1 119.2(3) . . ?
C2 C3 C4 118.9(3) . . ?
C3 C4 C5 118.5(3) . . ?
N1 C5 C4 123.3(3) . . ?
N2 C6 C7 123.1(5) . . ?
C8 C7 C6 118.9(5) . . ?
C7 C8 C9 119.6(4) . . ?
C8 C9 C10 118.6(5) . . ?
N2 C10 C9 122.9(4) . . ?
C16 C11 C12 117.5(3) . . ?
C16 C11 B1 120.0(3) . . ?
C12 C11 B1 122.4(3) . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 C17 117.5(3) . . ?
C11 C12 C17 122.4(3) . . ?
C14 C13 C12 122.4(3) . . ?
C15 C14 C13 117.3(3) . . ?
C15 C14 C18 121.4(3) . . ?
C13 C14 C18 121.3(3) . . ?
C14 C15 C16 122.7(3) . . ?
C15 C16 C11 120.0(3) . . ?
C15 C16 C19 117.1(3) . . ?
C11 C16 C19 122.9(3) . . ?
C25 C20 C21 117.7(3) . . ?
C25 C20 B1 121.4(3) . . ?
C21 C20 B1 120.5(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 C26 118.6(3) . . ?
C20 C21 C26 121.3(3) . . ?
C23 C22 C21 122.3(3) . . ?
C22 C23 C24 117.7(3) . . ?
C22 C23 C27 120.5(3) . . ?
C24 C23 C27 121.7(3) . . ?
C23 C24 C25 121.6(3) . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 C28 118.8(3) . . ?
C20 C25 C28 120.6(3) . . ?
C34 C29 C30 117.2(3) . . ?
C34 C29 B2 122.0(3) . . ?
C30 C29 B2 120.7(3) . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 C35 117.5(3) . . ?
C29 C30 C35 121.8(3) . . ?
C32 C31 C30 121.6(3) . . ?
C33 C32 C31 117.7(3) . . ?
C33 C32 C36 121.5(3) . . ?
C31 C32 C36 120.8(3) . . ?
C32 C33 C34 122.4(3) . . ?
C33 C34 C29 120.3(3) . . ?
C33 C34 C37 117.4(3) . . ?
C29 C34 C37 122.2(3) . . ?
C39 C38 C43 117.9(3) . . ?
C39 C38 B2 120.8(3) . . ?
C43 C38 B2 121.2(3) . . ?
C40 C39 C38 120.0(3) . . ?
C40 C39 C44 118.7(3) . . ?
C38 C39 C44 121.3(3) . . ?
C39 C40 C41 122.2(3) . . ?
C42 C41 C40 117.9(3) . . ?
C42 C41 C45 121.5(3) . . ?
C40 C41 C45 120.5(3) . . ?
C41 C42 C43 121.8(3) . . ?
C42 C43 C38 120.2(3) . . ?
C42 C43 C46 118.6(3) . . ?
C38 C43 C46 121.2(3) . . ?
N3 C47 C50 109.5(3) . . ?
N3 C47 C49 109.2(3) . . ?
C50 C47 C49 110.2(3) . . ?
N3 C47 C48 109.0(3) . . ?
C50 C47 C48 109.1(3) . . ?
C49 C47 C48 109.9(3) . . ?
C52 C51 C51 116.8(15) . 2_666 ?
C51 C52 C53 89.8(16) . . ?
O1 B1 C20 117.6(3) . . ?
O1 B1 C11 118.7(3) . . ?
C20 B1 C11 123.7(3) . . ?
O2 B2 C29 120.9(2) . . ?
O2 B2 C38 118.6(3) . . ?
C29 B2 C38 120.5(2) . . ?
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
Ti N3 1.706(3) . ?
Ti O1 1.925(2) . ?
Ti O2 1.934(2) . ?
Ti N2 2.236(3) . ?
Ti N1 2.246(2) . ?
O1 B1 1.332(4) . ?
O2 B2 1.331(4) . ?
N1 C5 1.335(4) . ?
N1 C1 1.338(4) . ?
N2 C10 1.327(5) . ?
N2 C6 1.335(5) . ?
N3 C47 1.455(4) . ?
C1 C2 1.373(4) . ?
C2 C3 1.370(5) . ?
C3 C4 1.374(4) . ?
C4 C5 1.383(4) . ?
C6 C7 1.383(6) . ?
C7 C8 1.349(8) . ?
C8 C9 1.356(8) . ?
C9 C10 1.394(6) . ?
C11 C16 1.415(4) . ?
C11 C12 1.417(4) . ?
C11 B1 1.613(4) . ?
C12 C13 1.401(4) . ?
C12 C17 1.507(4) . ?
C13 C14 1.383(5) . ?
C14 C15 1.382(5) . ?
C14 C18 1.515(4) . ?
C15 C16 1.397(4) . ?
C16 C19 1.509(4) . ?
C20 C25 1.407(4) . ?
C20 C21 1.411(4) . ?
C20 B1 1.600(4) . ?
C21 C22 1.390(4) . ?
C21 C26 1.505(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.386(4) . ?
C23 C27 1.507(4) . ?
C24 C25 1.397(4) . ?
C25 C28 1.509(4) . ?
C29 C34 1.413(4) . ?
C29 C30 1.414(4) . ?
C29 B2 1.601(4) . ?
C30 C31 1.396(4) . ?
C30 C35 1.511(4) . ?
C31 C32 1.388(5) . ?
C32 C33 1.384(5) . ?
C32 C36 1.518(5) . ?
C33 C34 1.388(4) . ?
C34 C37 1.516(4) . ?
C38 C39 1.409(4) . ?
C38 C43 1.413(4) . ?
C38 B2 1.603(4) . ?
C39 C40 1.388(4) . ?
C39 C44 1.513(4) . ?
C40 C41 1.390(4) . ?
C41 C42 1.377(4) . ?
C41 C45 1.507(4) . ?
C42 C43 1.398(4) . ?
C43 C46 1.504(4) . ?
C47 C50 1.522(5) . ?
C47 C49 1.522(5) . ?
C47 C48 1.535(5) . ?
C51 C52 1.371(13) . ?
C51 C51 1.385(12) 2_666 ?
C52 C53 1.585(19) . ?
