#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:48:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179129 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309129.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_4309129
loop_
_publ_author_name
'Errun Ding'
'Bin Du'
'Fu-Chen Liu'
'Shengming Liu'
'Edward A. Meyers'
'Sheldon G. Shore'
_publ_section_title
;
Preparation and Crystal Structures of a Series of Titanium(III) 9-BBN
Hydroborate Complexes Containing Ti...H Agostic Interactions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4871
_journal_page_last               4878
_journal_paper_doi               10.1021/ic050422f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C30 H55 B3 N Ti'
_chemical_formula_weight         510.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                96.897(10)
_cell_angle_beta                 98.991(10)
_cell_angle_gamma                107.892(10)
_cell_formula_units_Z            4
_cell_length_a                   11.0575(10)
_cell_length_b                   11.0868(10)
_cell_length_c                   26.5904(10)
_cell_measurement_temperature    150(2)
_cell_volume                     3014.6(5)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0498
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            20289
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    0.302
_exptl_absorpt_correction_T_max  0.9121
_exptl_absorpt_correction_T_min  0.8835
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.236
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0519P)²+1.0534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                8021
_reflns_number_total             10616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050422fsi20050321_092335_3.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3014.6(4)
_cod_database_code               4309129
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 0.92302(3) 1.74248(3) 0.363349(13) 0.01603(10) Uani 1 1 d . . .
N11 N 0.92247(16) 1.57881(16) 0.30656(6) 0.0229(4) Uani 1 1 d . . .
H11A H 1.0070 1.5802 0.3099 0.027 Uiso 1 1 calc . . .
H11B H 0.8771 1.5046 0.3168 0.027 Uiso 1 1 calc . . .
C11 C 0.87173(19) 1.56558(19) 0.25191(8) 0.0216(5) Uani 1 1 d . . .
C12 C 0.7533(2) 1.4756(2) 0.22856(9) 0.0355(6) Uani 1 1 d . . .
H12 H 0.7035 1.4210 0.2482 0.043 Uiso 1 1 calc . . .
C13 C 0.7070(2) 1.4650(3) 0.17595(11) 0.0506(7) Uani 1 1 d . . .
H13 H 0.6252 1.4030 0.1597 0.061 Uiso 1 1 calc . . .
C14 C 0.7780(3) 1.5430(3) 0.14730(9) 0.0507(7) Uani 1 1 d . . .
H14 H 0.7461 1.5346 0.1113 0.061 Uiso 1 1 calc . . .
C15 C 0.8955(3) 1.6333(3) 0.17089(9) 0.0482(7) Uani 1 1 d . . .
H15 H 0.9449 1.6880 0.1512 0.058 Uiso 1 1 calc . . .
C16 C 0.9426(2) 1.6450(2) 0.22336(8) 0.0349(6) Uani 1 1 d . . .
H16 H 1.0239 1.7079 0.2396 0.042 Uiso 1 1 calc . . .
B11 B 1.1307(2) 1.8587(2) 0.38515(9) 0.0200(5) Uani 1 1 d . . .
C111 C 1.28253(19) 1.9263(2) 0.39363(8) 0.0233(5) Uani 1 1 d . . .
H111 H 1.3131 1.8921 0.3633 0.028 Uiso 1 1 calc . . .
C112 C 1.3120(2) 2.0718(2) 0.39617(9) 0.0310(5) Uani 1 1 d . . .
H11C H 1.4071 2.1148 0.4064 0.037 Uiso 1 1 calc . . .
H11D H 1.2840 2.0873 0.3610 0.037 Uiso 1 1 calc . . .
C113 C 1.2480(3) 2.1351(3) 0.43316(12) 0.0564(8) Uani 1 1 d . . .
H11E H 1.3007 2.1517 0.4686 0.068 Uiso 1 1 calc . . .
H11F H 1.2508 2.2197 0.4240 0.068 Uiso 1 1 calc . . .
C114 C 1.1088(2) 2.0602(2) 0.43429(8) 0.0295(5) Uani 1 1 d . . .
H11G H 1.0516 2.0703 0.4037 0.035 Uiso 1 1 calc . . .
H11H H 1.0862 2.0990 0.4655 0.035 Uiso 1 1 calc . . .
C115 C 1.0798(2) 1.9150(2) 0.43466(7) 0.0215(5) Uani 1 1 d . . .
H115 H 0.986(2) 1.877(2) 0.4351(8) 0.028(6) Uiso 1 1 d . . .
C116 C 1.1492(2) 1.8825(2) 0.48345(8) 0.0307(5) Uani 1 1 d . . .
H11I H 1.1278 1.9249 0.5141 0.037 Uiso 1 1 calc . . .
H11J H 1.1142 1.7883 0.4822 0.037 Uiso 1 1 calc . . .
C117 C 1.2970(2) 1.9224(2) 0.49086(8) 0.0352(6) Uani 1 1 d . . .
H11K H 1.3344 2.0166 0.5034 0.042 Uiso 1 1 calc . . .
H11L H 1.3293 1.8798 0.5181 0.042 Uiso 1 1 calc . . .
C118 C 1.3467(2) 1.8899(2) 0.44238(9) 0.0321(5) Uani 1 1 d . . .
H11M H 1.3320 1.7962 0.4358 0.038 Uiso 1 1 calc . . .
H11N H 1.4416 1.9351 0.4489 0.038 Uiso 1 1 calc . . .
B12 B 0.7938(2) 1.5800(2) 0.40403(9) 0.0197(5) Uani 1 1 d . . .
C121 C 0.7530(2) 1.42652(19) 0.39275(7) 0.0232(5) Uani 1 1 d . . .
H121 H 0.7899 1.4005 0.3628 0.028 Uiso 1 1 calc . . .
C122 C 0.6037(2) 1.3718(2) 0.37724(8) 0.0308(5) Uani 1 1 d . . .
H12A H 0.5764 1.3946 0.3434 0.037 Uiso 1 1 calc . . .
H12B H 0.5766 1.2767 0.3725 0.037 Uiso 1 1 calc . . .
C123 C 0.5314(2) 1.4186(2) 0.41584(9) 0.0378(6) Uani 1 1 d . . .
H12C H 0.5344 1.3722 0.4453 0.045 Uiso 1 1 calc . . .
H12D H 0.4392 1.3961 0.3988 0.045 Uiso 1 1 calc . . .
C124 C 0.5864(2) 1.5638(2) 0.43676(9) 0.0341(6) Uani 1 1 d . . .
H12E H 0.5500 1.5819 0.4674 0.041 Uiso 1 1 calc . . .
H12F H 0.5559 1.6089 0.4101 0.041 Uiso 1 1 calc . . .
C125 C 0.7357(2) 1.6212(2) 0.45220(8) 0.0265(5) Uani 1 1 d . . .
H125 H 0.7612 1.7172 0.4594 0.032 Uiso 1 1 calc . . .
C126 C 0.7961(3) 1.5772(2) 0.49984(8) 0.0368(6) Uani 1 1 d . . .
H12G H 0.8895 1.6290 0.5100 0.044 Uiso 1 1 calc . . .
H12H H 0.7548 1.5960 0.5289 0.044 Uiso 1 1 calc . . .
C127 C 0.7833(3) 1.4344(2) 0.49224(8) 0.0375(6) Uani 1 1 d . . .
H12I H 0.6937 1.3834 0.4941 0.045 Uiso 1 1 calc . . .
H12J H 0.8431 1.4208 0.5211 0.045 Uiso 1 1 calc . . .
C128 C 0.8128(2) 1.3832(2) 0.44090(8) 0.0325(5) Uani 1 1 d . . .
H12K H 0.7807 1.2879 0.4353 0.039 Uiso 1 1 calc . . .
H12L H 0.9081 1.4114 0.4441 0.039 Uiso 1 1 calc . . .
B13 B 0.7751(2) 1.8436(2) 0.32846(8) 0.0206(5) Uani 1 1 d . . .
C131 C 0.8095(2) 1.9826(2) 0.31215(8) 0.0248(5) Uani 1 1 d . . .
H131 H 0.9060 2.0216 0.3172 0.030 Uiso 1 1 calc . . .
C132 C 0.7595(2) 2.0675(2) 0.34809(8) 0.0314(5) Uani 1 1 d . . .
H13A H 0.8159 2.0889 0.3830 0.038 Uiso 1 1 calc . . .
H13B H 0.7690 2.1493 0.3351 0.038 Uiso 1 1 calc . . .
C133 C 0.6185(2) 2.0086(2) 0.35336(9) 0.0343(6) Uani 1 1 d . . .
H13C H 0.6054 2.0574 0.3846 0.041 Uiso 1 1 calc . . .
H13D H 0.5611 2.0199 0.3231 0.041 Uiso 1 1 calc . . .
C134 C 0.5762(2) 1.8663(2) 0.35727(9) 0.0324(5) Uani 1 1 d . . .
H13E H 0.4802 1.8329 0.3511 0.039 Uiso 1 1 calc . . .
H13F H 0.6096 1.8585 0.3931 0.039 Uiso 1 1 calc . . .
C135 C 0.6208(2) 1.7805(2) 0.31989(8) 0.0235(5) Uani 1 1 d . . .
H135 H 0.5996 1.6929 0.3294 0.028 Uiso 1 1 calc . . .
C136 C 0.5609(2) 1.7666(2) 0.26244(8) 0.0317(5) Uani 1 1 d . . .
H13G H 0.5834 1.6984 0.2424 0.038 Uiso 1 1 calc . . .
H13H H 0.4652 1.7374 0.2582 0.038 Uiso 1 1 calc . . .
C137 C 0.6031(2) 1.8880(2) 0.23932(8) 0.0358(6) Uani 1 1 d . . .
H13I H 0.5552 1.9452 0.2504 0.043 Uiso 1 1 calc . . .
H13J H 0.5779 1.8638 0.2011 0.043 Uiso 1 1 calc . . .
C138 C 0.7487(2) 1.9638(2) 0.25414(8) 0.0329(5) Uani 1 1 d . . .
H13K H 0.7633 2.0497 0.2443 0.039 Uiso 1 1 calc . . .
H13L H 0.7946 1.9186 0.2337 0.039 Uiso 1 1 calc . . .
Ti2 Ti 1.09956(3) 0.24572(3) 0.150626(13) 0.01969(11) Uani 1 1 d . . .
N21 N 0.99920(16) 0.33340(17) 0.20308(6) 0.0269(4) Uani 1 1 d . . .
H21A H 0.9799 0.3988 0.1890 0.032 Uiso 1 1 calc . . .
H21B H 0.9217 0.2720 0.2036 0.032 Uiso 1 1 calc . . .
C21 C 1.0683(2) 0.3848(2) 0.25591(8) 0.0238(5) Uani 1 1 d . . .
C22 C 1.0305(2) 0.3204(2) 0.29536(9) 0.0340(6) Uani 1 1 d . . .
H22 H 0.9589 0.2424 0.2877 0.041 Uiso 1 1 calc . . .
C23 C 1.0971(3) 0.3696(3) 0.34587(9) 0.0430(7) Uani 1 1 d . . .
H23 H 1.0707 0.3255 0.3729 0.052 Uiso 1 1 calc . . .
C24 C 1.2007(3) 0.4815(3) 0.35712(9) 0.0423(6) Uani 1 1 d . . .
H24 H 1.2456 0.5154 0.3919 0.051 Uiso 1 1 calc . . .
C25 C 1.2399(2) 0.5449(2) 0.31801(9) 0.0404(6) Uani 1 1 d . . .
H25 H 1.3127 0.6219 0.3258 0.048 Uiso 1 1 calc . . .
C26 C 1.1734(2) 0.4967(2) 0.26711(8) 0.0313(5) Uani 1 1 d . . .
H26 H 1.2003 0.5408 0.2402 0.038 Uiso 1 1 calc . . .
B21 B 1.2289(2) 0.1767(2) 0.20327(9) 0.0220(5) Uani 1 1 d . . .
C211 C 1.3204(2) 0.1437(2) 0.24753(7) 0.0264(5) Uani 1 1 d . . .
H211 H 1.3217 0.1950 0.2813 0.032 Uiso 1 1 calc . . .
C212 C 1.2652(2) -0.0008(2) 0.25015(8) 0.0313(5) Uani 1 1 d . . .
H21C H 1.3278 -0.0221 0.2754 0.038 Uiso 1 1 calc . . .
H21D H 1.1838 -0.0163 0.2633 0.038 Uiso 1 1 calc . . .
C213 C 1.2368(2) -0.0923(2) 0.19858(8) 0.0292(5) Uani 1 1 d . . .
H21E H 1.1847 -0.1797 0.2024 0.035 Uiso 1 1 calc . . .
H21F H 1.3201 -0.0967 0.1906 0.035 Uiso 1 1 calc . . .
C214 C 1.1640(2) -0.0530(2) 0.15289(8) 0.0270(5) Uani 1 1 d . . .
H21G H 1.0728 -0.0700 0.1566 0.032 Uiso 1 1 calc . . .
H21H H 1.1630 -0.1080 0.1205 0.032 Uiso 1 1 calc . . .
C215 C 1.2227(2) 0.0895(2) 0.14799(8) 0.0218(5) Uani 1 1 d . . .
H215 H 1.1661(19) 0.1005(19) 0.1164(8) 0.025(5) Uiso 1 1 d . . .
C216 C 1.3621(2) 0.1293(2) 0.13751(8) 0.0262(5) Uani 1 1 d . . .
H21I H 1.3632 0.0696 0.1069 0.031 Uiso 1 1 calc . . .
H21J H 1.3838 0.2166 0.1287 0.031 Uiso 1 1 calc . . .
C217 C 1.4683(2) 0.1302(2) 0.18212(8) 0.0287(5) Uani 1 1 d . . .
H21K H 1.5536 0.1791 0.1753 0.034 Uiso 1 1 calc . . .
H21L H 1.4664 0.0404 0.1824 0.034 Uiso 1 1 calc . . .
C218 C 1.4581(2) 0.1880(2) 0.23593(8) 0.0295(5) Uani 1 1 d . . .
H21M H 1.4887 0.2831 0.2396 0.035 Uiso 1 1 calc . . .
H21N H 1.5171 0.1652 0.2622 0.035 Uiso 1 1 calc . . .
B22 B 0.8881(2) 0.1279(2) 0.09892(9) 0.0226(5) Uani 1 1 d . . .
C221 C 0.8839(2) 0.0413(2) 0.04588(8) 0.0336(6) Uani 1 1 d . . .
H221 H 0.9748 0.0500 0.0425 0.040 Uiso 1 1 calc . . .
C222 C 0.8222(2) 0.0941(3) 0.00196(9) 0.0502(7) Uani 1 1 d . . .
H22A H 0.8126 0.0373 -0.0312 0.060 Uiso 1 1 calc . . .
H22B H 0.8823 0.1804 0.0007 0.060 Uiso 1 1 calc . . .
C223 C 0.6896(3) 0.1058(3) 0.00610(10) 0.0505(7) Uani 1 1 d . . .
H22C H 0.6676 0.1585 -0.0191 0.061 Uiso 1 1 calc . . .
H22D H 0.6234 0.0188 -0.0037 0.061 Uiso 1 1 calc . . .
C224 C 0.6824(2) 0.1659(3) 0.05988(11) 0.0466(7) Uani 1 1 d . . .
H22E H 0.5902 0.1518 0.0612 0.056 Uiso 1 1 calc . . .
H22F H 0.7274 0.2601 0.0653 0.056 Uiso 1 1 calc . . .
C225 C 0.7427(2) 0.1122(2) 0.10454(8) 0.0317(5) Uani 1 1 d . . .
H225 H 0.7449 0.1650 0.1381 0.038 Uiso 1 1 calc . . .
C226 C 0.6699(2) -0.0300(3) 0.10494(9) 0.0434(7) Uani 1 1 d . . .
H22G H 0.7054 -0.0517 0.1379 0.052 Uiso 1 1 calc . . .
H22H H 0.5775 -0.0404 0.1045 0.052 Uiso 1 1 calc . . .
C227 C 0.6765(3) -0.1267(2) 0.06029(10) 0.0468(7) Uani 1 1 d . . .
H22I H 0.6481 -0.2139 0.0691 0.056 Uiso 1 1 calc . . .
H22J H 0.6146 -0.1266 0.0291 0.056 Uiso 1 1 calc . . .
C228 C 0.8107(3) -0.1001(2) 0.04732(10) 0.0484(7) Uani 1 1 d . . .
H22K H 0.8014 -0.1523 0.0131 0.058 Uiso 1 1 calc . . .
H22L H 0.8643 -0.1297 0.0732 0.058 Uiso 1 1 calc . . .
B23 B 1.2022(2) 0.4037(2) 0.10269(9) 0.0236(5) Uani 1 1 d . . .
C231 C 1.1359(2) 0.4681(2) 0.06062(8) 0.0288(5) Uani 1 1 d . . .
H231 H 1.0395 0.4308 0.0561 0.035 Uiso 1 1 calc . . .
C232 C 1.1787(2) 0.6133(2) 0.08119(9) 0.0384(6) Uani 1 1 d . . .
H23A H 1.1427 0.6545 0.0543 0.046 Uiso 1 1 calc . . .
H23B H 1.1403 0.6267 0.1117 0.046 Uiso 1 1 calc . . .
C233 C 1.3257(3) 0.6815(2) 0.09661(10) 0.0410(6) Uani 1 1 d . . .
H23C H 1.3612 0.6911 0.0648 0.049 Uiso 1 1 calc . . .
H23D H 1.3430 0.7690 0.1161 0.049 Uiso 1 1 calc . . .
C234 C 1.3966(2) 0.6106(2) 0.12960(9) 0.0391(6) Uani 1 1 d . . .
H23E H 1.3817 0.6250 0.1653 0.047 Uiso 1 1 calc . . .
H23F H 1.4909 0.6492 0.1312 0.047 Uiso 1 1 calc . . .
C235 C 1.3565(2) 0.4654(2) 0.11050(8) 0.0292(5) Uani 1 1 d . . .
H235 H 1.3980 0.4266 0.1374 0.035 Uiso 1 1 calc . . .
C236 C 1.3926(2) 0.4279(2) 0.05855(9) 0.0346(6) Uani 1 1 d . . .
H23G H 1.4869 0.4710 0.0616 0.042 Uiso 1 1 calc . . .
H23H H 1.3759 0.3338 0.0523 0.042 Uiso 1 1 calc . . .
C237 C 1.3198(2) 0.4621(2) 0.01118(9) 0.0385(6) Uani 1 1 d . . .
H23I H 1.3605 0.5549 0.0109 0.046 Uiso 1 1 calc . . .
H23J H 1.3309 0.4134 -0.0205 0.046 Uiso 1 1 calc . . .
C238 C 1.1746(2) 0.4342(2) 0.00893(8) 0.0367(6) Uani 1 1 d . . .
H23K H 1.1291 0.3414 -0.0048 0.044 Uiso 1 1 calc . . .
H23L H 1.1431 0.4827 -0.0160 0.044 Uiso 1 1 calc . . .
H1C H 0.7660(18) 1.6259(18) 0.3652(7) 0.020(5) Uiso 1 1 d . . .
H1E H 0.8280(18) 1.7745(19) 0.3089(7) 0.023(5) Uiso 1 1 d . . .
H1A H 1.0948(19) 1.746(2) 0.3808(7) 0.029(6) Uiso 1 1 d . . .
H2A H 1.256(2) 0.287(2) 0.1999(8) 0.033(6) Uiso 1 1 d . . .
H1B H 1.0664(19) 1.8655(19) 0.3454(7) 0.024(5) Uiso 1 1 d . . .
H2C H 0.950(2) 0.104(2) 0.1366(8) 0.034(6) Uiso 1 1 d . . .
H2D H 0.9577(19) 0.2426(19) 0.1037(7) 0.025(5) Uiso 1 1 d . . .
H2B H 1.118(2) 0.160(2) 0.2088(8) 0.033(6) Uiso 1 1 d . . .
H2F H 1.1651(19) 0.4141(19) 0.1436(8) 0.028(6) Uiso 1 1 d . . .
H2E H 1.1608(19) 0.286(2) 0.0911(7) 0.029(6) Uiso 1 1 d . . .
H1F H 0.8245(19) 1.8459(19) 0.3730(7) 0.025(5) Uiso 1 1 d . . .
H1D H 0.906(2) 1.630(2) 0.4109(8) 0.034(6) 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'
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'
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
B11 Ti1 N11 102.33(8) . . ?
B11 Ti1 B13 117.72(9) . . ?
N11 Ti1 B13 111.28(7) . . ?
B11 Ti1 B12 130.29(8) . . ?
N11 Ti1 B12 85.53(7) . . ?
B13 Ti1 B12 103.83(8) . . ?
B11 Ti1 C115 39.99(7) . . ?
N11 Ti1 C115 138.99(7) . . ?
B13 Ti1 C115 103.43(8) . . ?
B12 Ti1 C115 107.06(7) . . ?
B11 Ti1 H115 63.0(6) . . ?
N11 Ti1 H115 156.1(6) . . ?
B13 Ti1 H115 92.5(5) . . ?
B12 Ti1 H115 90.5(6) . . ?
C115 Ti1 H115 23.1(6) . . ?
B11 Ti1 H1C 160.5(6) . . ?
N11 Ti1 H1C 80.4(6) . . ?
B13 Ti1 H1C 78.1(6) . . ?
B12 Ti1 H1C 30.3(6) . . ?
C115 Ti1 H1C 129.0(6) . . ?
H115 Ti1 H1C 107.3(8) . . ?
B11 Ti1 H1E 117.4(6) . . ?
N11 Ti1 H1E 83.3(6) . . ?
B13 Ti1 H1E 29.7(6) . . ?
B12 Ti1 H1E 112.2(6) . . ?
C115 Ti1 H1E 123.8(6) . . ?
H115 Ti1 H1E 119.8(8) . . ?
H1C Ti1 H1E 82.0(8) . . ?
B11 Ti1 H1A 32.3(6) . . ?
N11 Ti1 H1A 78.3(6) . . ?
B13 Ti1 H1A 148.3(7) . . ?
B12 Ti1 H1A 107.1(6) . . ?
C115 Ti1 H1A 60.7(6) . . ?
H115 Ti1 H1A 80.4(8) . . ?
H1C Ti1 H1A 133.6(9) . . ?
H1E Ti1 H1A 134.8(9) . . ?
B11 Ti1 H1B 33.0(6) . . ?
N11 Ti1 H1B 94.9(6) . . ?
B13 Ti1 H1B 92.0(6) . . ?
B12 Ti1 H1B 162.9(6) . . ?
C115 Ti1 H1B 62.1(6) . . ?
H115 Ti1 H1B 82.2(8) . . ?
H1C Ti1 H1B 166.3(8) . . ?
H1E Ti1 H1B 84.7(9) . . ?
H1A Ti1 H1B 56.5(8) . . ?
B11 Ti1 H1F 109.8(6) . . ?
N11 Ti1 H1F 139.0(6) . . ?
B13 Ti1 H1F 30.0(6) . . ?
B12 Ti1 H1F 92.4(6) . . ?
C115 Ti1 H1F 80.6(6) . . ?
H115 Ti1 H1F 64.6(8) . . ?
H1C Ti1 H1F 77.7(8) . . ?
H1E Ti1 H1F 59.7(8) . . ?
H1A Ti1 H1F 140.1(9) . . ?
H1B Ti1 H1F 98.3(8) . . ?
B11 Ti1 H1D 102.6(7) . . ?
N11 Ti1 H1D 86.4(6) . . ?
B13 Ti1 H1D 129.6(7) . . ?
B12 Ti1 H1D 28.1(7) . . ?
C115 Ti1 H1D 88.0(6) . . ?
H115 Ti1 H1D 79.3(8) . . ?
H1C Ti1 H1D 58.1(9) . . ?
H1E Ti1 H1D 140.0(9) . . ?
H1A Ti1 H1D 79.8(9) . . ?
H1B Ti1 H1D 134.8(9) . . ?
H1F Ti1 H1D 110.0(9) . . ?
C11 N11 Ti1 121.50(12) . . ?
C11 N11 H11A 107.0 . . ?
Ti1 N11 H11A 107.0 . . ?
C11 N11 H11B 107.0 . . ?
Ti1 N11 H11B 107.0 . . ?
H11A N11 H11B 106.7 . . ?
C16 C11 C12 120.0(2) . . ?
C16 C11 N11 119.32(18) . . ?
C12 C11 N11 120.70(19) . . ?
C11 C12 C13 119.4(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.8(2) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C16 120.3(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C11 C16 C15 120.0(2) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C111 B11 C115 108.75(17) . . ?
C111 B11 Ti1 170.74(16) . . ?
C115 B11 Ti1 80.26(12) . . ?
C111 B11 H1A 115.6(10) . . ?
C115 B11 H1A 107.2(10) . . ?
Ti1 B11 H1A 58.2(10) . . ?
C111 B11 H1B 116.8(10) . . ?
C115 B11 H1B 110.0(9) . . ?
Ti1 B11 H1B 60.1(9) . . ?
H1A B11 H1B 97.8(13) . . ?
C112 C111 C118 114.16(18) . . ?
C112 C111 B11 108.84(17) . . ?
C118 C111 B11 108.13(17) . . ?
C112 C111 H111 108.5 . . ?
C118 C111 H111 108.5 . . ?
B11 C111 H111 108.5 . . ?
C113 C112 C111 115.60(18) . . ?
C113 C112 H11C 108.4 . . ?
C111 C112 H11C 108.4 . . ?
C113 C112 H11D 108.4 . . ?
C111 C112 H11D 108.4 . . ?
H11C C112 H11D 107.4 . . ?
C114 C113 C112 116.3(2) . . ?
C114 C113 H11E 108.2 . . ?
C112 C113 H11E 108.2 . . ?
C114 C113 H11F 108.2 . . ?
C112 C113 H11F 108.2 . . ?
H11E C113 H11F 107.4 . . ?
C113 C114 C115 115.26(19) . . ?
C113 C114 H11G 108.5 . . ?
C115 C114 H11G 108.5 . . ?
C113 C114 H11H 108.5 . . ?
C115 C114 H11H 108.5 . . ?
H11G C114 H11H 107.5 . . ?
C116 C115 C114 115.03(17) . . ?
C116 C115 B11 107.47(16) . . ?
C114 C115 B11 106.22(17) . . ?
C116 C115 Ti1 121.91(14) . . ?
C114 C115 Ti1 122.99(13) . . ?
B11 C115 Ti1 59.75(10) . . ?
C116 C115 H115 103.9(12) . . ?
C114 C115 H115 107.5(12) . . ?
B11 C115 H115 117.1(12) . . ?
Ti1 C115 H115 57.3(12) . . ?
C117 C116 C115 115.41(18) . . ?
C117 C116 H11I 108.4 . . ?
C115 C116 H11I 108.4 . . ?
C117 C116 H11J 108.4 . . ?
C115 C116 H11J 108.4 . . ?
H11I C116 H11J 107.5 . . ?
C118 C117 C116 114.85(18) . . ?
C118 C117 H11K 108.6 . . ?
C116 C117 H11K 108.6 . . ?
C118 C117 H11L 108.6 . . ?
C116 C117 H11L 108.6 . . ?
H11K C117 H11L 107.5 . . ?
C117 C118 C111 114.27(18) . . ?
C117 C118 H11M 108.7 . . ?
C111 C118 H11M 108.7 . . ?
C117 C118 H11N 108.7 . . ?
C111 C118 H11N 108.7 . . ?
H11M C118 H11N 107.6 . . ?
C121 B12 C125 108.36(17) . . ?
C121 B12 Ti1 131.48(14) . . ?
C125 B12 Ti1 120.14(14) . . ?
C121 B12 H1C 113.4(9) . . ?
C125 B12 H1C 114.2(9) . . ?
Ti1 B12 H1C 47.9(9) . . ?
C121 B12 H1D 111.9(10) . . ?
C125 B12 H1D 112.2(10) . . ?
Ti1 B12 H1D 49.2(10) . . ?
H1C B12 H1D 96.6(13) . . ?
C122 C121 C128 114.99(18) . . ?
C122 C121 B12 107.51(17) . . ?
C128 C121 B12 108.42(17) . . ?
C122 C121 H121 108.6 . . ?
C128 C121 H121 108.6 . . ?
B12 C121 H121 108.6 . . ?
C123 C122 C121 115.33(18) . . ?
C123 C122 H12A 108.4 . . ?
C121 C122 H12A 108.4 . . ?
C123 C122 H12B 108.4 . . ?
C121 C122 H12B 108.4 . . ?
H12A C122 H12B 107.5 . . ?
C122 C123 C124 114.11(18) . . ?
C122 C123 H12C 108.7 . . ?
C124 C123 H12C 108.7 . . ?
C122 C123 H12D 108.7 . . ?
C124 C123 H12D 108.7 . . ?
H12C C123 H12D 107.6 . . ?
C123 C124 C125 115.42(18) . . ?
C123 C124 H12E 108.4 . . ?
C125 C124 H12E 108.4 . . ?
C123 C124 H12F 108.4 . . ?
C125 C124 H12F 108.4 . . ?
H12E C124 H12F 107.5 . . ?
C126 C125 C124 114.56(19) . . ?
C126 C125 B12 108.45(17) . . ?
C124 C125 B12 107.97(17) . . ?
C126 C125 H125 108.6 . . ?
C124 C125 H125 108.6 . . ?
B12 C125 H125 108.6 . . ?
C127 C126 C125 115.17(18) . . ?
C127 C126 H12G 108.5 . . ?
C125 C126 H12G 108.5 . . ?
C127 C126 H12H 108.5 . . ?
C125 C126 H12H 108.5 . . ?
H12G C126 H12H 107.5 . . ?
C126 C127 C128 114.34(18) . . ?
C126 C127 H12I 108.7 . . ?
C128 C127 H12I 108.7 . . ?
C126 C127 H12J 108.7 . . ?
C128 C127 H12J 108.7 . . ?
H12I C127 H12J 107.6 . . ?
C127 C128 C121 115.26(18) . . ?
C127 C128 H12K 108.5 . . ?
C121 C128 H12K 108.5 . . ?
C127 C128 H12L 108.5 . . ?
C121 C128 H12L 108.5 . . ?
H12K C128 H12L 107.5 . . ?
C131 B13 C135 109.01(17) . . ?
C131 B13 Ti1 127.53(15) . . ?
C135 B13 Ti1 123.42(15) . . ?
C131 B13 H1E 114.1(9) . . ?
C135 B13 H1E 114.4(9) . . ?
Ti1 B13 H1E 46.9(9) . . ?
C131 B13 H1F 113.6(10) . . ?
C135 B13 H1F 109.6(9) . . ?
Ti1 B13 H1F 48.8(9) . . ?
H1E B13 H1F 95.7(13) . . ?
C132 C131 C138 114.11(17) . . ?
C132 C131 B13 107.85(17) . . ?
C138 C131 B13 107.82(17) . . ?
C132 C131 H131 109.0 . . ?
C138 C131 H131 109.0 . . ?
B13 C131 H131 109.0 . . ?
C133 C132 C131 115.77(18) . . ?
C133 C132 H13A 108.3 . . ?
C131 C132 H13A 108.3 . . ?
C133 C132 H13B 108.3 . . ?
C131 C132 H13B 108.3 . . ?
H13A C132 H13B 107.4 . . ?
C134 C133 C132 115.25(18) . . ?
C134 C133 H13C 108.5 . . ?
C132 C133 H13C 108.5 . . ?
C134 C133 H13D 108.5 . . ?
C132 C133 H13D 108.5 . . ?
H13C C133 H13D 107.5 . . ?
C133 C134 C135 115.68(18) . . ?
C133 C134 H13E 108.4 . . ?
C135 C134 H13E 108.4 . . ?
C133 C134 H13F 108.4 . . ?
C135 C134 H13F 108.4 . . ?
H13E C134 H13F 107.4 . . ?
C134 C135 C136 114.88(17) . . ?
C134 C135 B13 106.58(17) . . ?
C136 C135 B13 108.97(17) . . ?
C134 C135 H135 108.8 . . ?
C136 C135 H135 108.8 . . ?
B13 C135 H135 108.8 . . ?
C137 C136 C135 115.42(18) . . ?
C137 C136 H13G 108.4 . . ?
C135 C136 H13G 108.4 . . ?
C137 C136 H13H 108.4 . . ?
C135 C136 H13H 108.4 . . ?
H13G C136 H13H 107.5 . . ?
C136 C137 C138 114.87(18) . . ?
C136 C137 H13I 108.6 . . ?
C138 C137 H13I 108.6 . . ?
C136 C137 H13J 108.6 . . ?
C138 C137 H13J 108.6 . . ?
H13I C137 H13J 107.5 . . ?
C137 C138 C131 114.87(18) . . ?
C137 C138 H13K 108.6 . . ?
C131 C138 H13K 108.6 . . ?
C137 C138 H13L 108.6 . . ?
C131 C138 H13L 108.6 . . ?
H13K C138 H13L 107.5 . . ?
B21 Ti2 N21 103.78(7) . . ?
B21 Ti2 B23 116.67(9) . . ?
N21 Ti2 B23 108.47(7) . . ?
B21 Ti2 B22 128.91(9) . . ?
N21 Ti2 B22 86.65(7) . . ?
B23 Ti2 B22 106.24(8) . . ?
B21 Ti2 C215 39.96(7) . . ?
N21 Ti2 C215 140.36(7) . . ?
B23 Ti2 C215 104.38(8) . . ?
B22 Ti2 C215 104.95(8) . . ?
B21 Ti2 H215 63.3(6) . . ?
N21 Ti2 H215 156.9(5) . . ?
B23 Ti2 H215 94.6(5) . . ?
B22 Ti2 H215 87.9(6) . . ?
C215 Ti2 H215 23.3(5) . . ?
B21 Ti2 H2A 32.3(7) . . ?
N21 Ti2 H2A 95.2(6) . . ?
B23 Ti2 H2A 91.2(7) . . ?
B22 Ti2 H2A 160.9(7) . . ?
C215 Ti2 H2A 62.2(6) . . ?
H215 Ti2 H2A 83.0(8) . . ?
B21 Ti2 H2C 100.0(7) . . ?
N21 Ti2 H2C 85.1(6) . . ?
B23 Ti2 H2C 135.2(6) . . ?
B22 Ti2 H2C 30.2(6) . . ?
C215 Ti2 H2C 87.0(6) . . ?
H215 Ti2 H2C 79.0(8) . . ?
H2A Ti2 H2C 131.0(9) . . ?
B21 Ti2 H2D 159.6(6) . . ?
N21 Ti2 H2D 80.1(6) . . ?
B23 Ti2 H2D 79.9(6) . . ?
B22 Ti2 H2D 30.7(6) . . ?
C215 Ti2 H2D 127.7(6) . . ?
H215 Ti2 H2D 105.6(8) . . ?
H2A Ti2 H2D 167.9(9) . . ?
H2C Ti2 H2D 60.1(9) . . ?
B21 Ti2 H2B 33.4(6) . . ?
N21 Ti2 H2B 78.8(6) . . ?
B23 Ti2 H2B 147.4(6) . . ?
B22 Ti2 H2B 105.9(6) . . ?
C215 Ti2 H2B 61.6(6) . . ?
H215 Ti2 H2B 81.2(8) . . ?
H2A Ti2 H2B 56.2(9) . . ?
H2C Ti2 H2B 76.0(9) . . ?
H2D Ti2 H2B 132.5(9) . . ?
B21 Ti2 H2F 115.7(6) . . ?
N21 Ti2 H2F 80.2(6) . . ?
B23 Ti2 H2F 30.1(6) . . ?
B22 Ti2 H2F 115.4(6) . . ?
C215 Ti2 H2F 124.6(6) . . ?
H215 Ti2 H2F 122.2(8) . . ?
H2A Ti2 H2F 83.6(9) . . ?
H2C Ti2 H2F 143.7(9) . . ?
H2D Ti2 H2F 84.6(9) . . ?
H2B Ti2 H2F 132.1(9) . . ?
B21 Ti2 H2E 113.4(6) . . ?
N21 Ti2 H2E 134.2(6) . . ?
B23 Ti2 H2E 30.3(6) . . ?
B22 Ti2 H2E 90.0(6) . . ?
C215 Ti2 H2E 84.4(6) . . ?
H215 Ti2 H2E 68.2(8) . . ?
H2A Ti2 H2E 101.9(9) . . ?
H2C Ti2 H2E 112.6(9) . . ?
H2D Ti2 H2E 74.3(8) . . ?
H2B Ti2 H2E 145.0(9) . . ?
H2F Ti2 H2E 60.3(9) . . ?
C21 N21 Ti2 116.83(12) . . ?
C21 N21 H21A 108.1 . . ?
Ti2 N21 H21A 108.1 . . ?
C21 N21 H21B 108.1 . . ?
Ti2 N21 H21B 108.1 . . ?
H21A N21 H21B 107.3 . . ?
C26 C21 C22 119.8(2) . . ?
C26 C21 N21 120.14(19) . . ?
C22 C21 N21 120.1(2) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.0(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 119.7(2) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C211 B21 C215 108.83(17) . . ?
C211 B21 Ti2 171.24(16) . . ?
C215 B21 Ti2 79.89(12) . . ?
C211 B21 H2A 115.9(10) . . ?
C215 B21 H2A 110.6(10) . . ?
Ti2 B21 H2A 58.6(10) . . ?
C211 B21 H2B 116.0(10) . . ?
C215 B21 H2B 108.0(10) . . ?
Ti2 B21 H2B 60.4(10) . . ?
H2A B21 H2B 96.8(14) . . ?
C218 C211 C212 115.03(18) . . ?
C218 C211 B21 106.72(17) . . ?
C212 C211 B21 109.37(18) . . ?
C218 C211 H211 108.5 . . ?
C212 C211 H211 108.5 . . ?
B21 C211 H211 108.5 . . ?
C213 C212 C211 114.86(17) . . ?
C213 C212 H21C 108.6 . . ?
C211 C212 H21C 108.6 . . ?
C213 C212 H21D 108.6 . . ?
C211 C212 H21D 108.6 . . ?
H21C C212 H21D 107.5 . . ?
C212 C213 C214 114.11(18) . . ?
C212 C213 H21E 108.7 . . ?
C214 C213 H21E 108.7 . . ?
C212 C213 H21F 108.7 . . ?
C214 C213 H21F 108.7 . . ?
H21E C213 H21F 107.6 . . ?
C213 C214 C215 114.25(17) . . ?
C213 C214 H21G 108.7 . . ?
C215 C214 H21G 108.7 . . ?
C213 C214 H21H 108.7 . . ?
C215 C214 H21H 108.7 . . ?
H21G C214 H21H 107.6 . . ?
C214 C215 C216 115.23(17) . . ?
C214 C215 B21 107.06(16) . . ?
C216 C215 B21 107.01(16) . . ?
C214 C215 Ti2 123.47(14) . . ?
C216 C215 Ti2 121.18(14) . . ?
B21 C215 Ti2 60.15(10) . . ?
C214 C215 H215 105.2(12) . . ?
C216 C215 H215 105.8(11) . . ?
B21 C215 H215 116.9(11) . . ?
Ti2 C215 H215 56.8(11) . . ?
C217 C216 C215 115.59(17) . . ?
C217 C216 H21I 108.4 . . ?
C215 C216 H21I 108.4 . . ?
C217 C216 H21J 108.4 . . ?
C215 C216 H21J 108.4 . . ?
H21I C216 H21J 107.4 . . ?
C216 C217 C218 115.39(17) . . ?
C216 C217 H21K 108.4 . . ?
C218 C217 H21K 108.4 . . ?
C216 C217 H21L 108.4 . . ?
C218 C217 H21L 108.4 . . ?
H21K C217 H21L 107.5 . . ?
C217 C218 C211 114.71(17) . . ?
C217 C218 H21M 108.6 . . ?
C211 C218 H21M 108.6 . . ?
C217 C218 H21N 108.6 . . ?
C211 C218 H21N 108.6 . . ?
H21M C218 H21N 107.6 . . ?
C221 B22 C225 108.60(17) . . ?
C221 B22 Ti2 116.21(15) . . ?
C225 B22 Ti2 135.19(15) . . ?
C221 B22 H2C 113.0(10) . . ?
C225 B22 H2C 112.1(10) . . ?
Ti2 B22 H2C 49.3(10) . . ?
C221 B22 H2D 113.4(9) . . ?
C225 B22 H2D 113.0(9) . . ?
Ti2 B22 H2D 48.8(9) . . ?
H2C B22 H2D 96.5(13) . . ?
C222 C221 C228 114.1(2) . . ?
C222 C221 B22 107.5(2) . . ?
C228 C221 B22 108.78(19) . . ?
C222 C221 H221 108.8 . . ?
C228 C221 H221 108.8 . . ?
B22 C221 H221 108.8 . . ?
C221 C222 C223 115.1(2) . . ?
C221 C222 H22A 108.5 . . ?
C223 C222 H22A 108.5 . . ?
C221 C222 H22B 108.5 . . ?
C223 C222 H22B 108.5 . . ?
H22A C222 H22B 107.5 . . ?
C224 C223 C222 114.3(2) . . ?
C224 C223 H22C 108.7 . . ?
C222 C223 H22C 108.7 . . ?
C224 C223 H22D 108.7 . . ?
C222 C223 H22D 108.7 . . ?
H22C C223 H22D 107.6 . . ?
C223 C224 C225 114.3(2) . . ?
C223 C224 H22E 108.7 . . ?
C225 C224 H22E 108.7 . . ?
C223 C224 H22F 108.7 . . ?
C225 C224 H22F 108.7 . . ?
H22E C224 H22F 107.6 . . ?
C226 C225 C224 114.04(19) . . ?
C226 C225 B22 108.97(19) . . ?
C224 C225 B22 107.28(18) . . ?
C226 C225 H225 108.8 . . ?
C224 C225 H225 108.8 . . ?
B22 C225 H225 108.8 . . ?
C227 C226 C225 115.68(19) . . ?
C227 C226 H22G 108.4 . . ?
C225 C226 H22G 108.4 . . ?
C227 C226 H22H 108.4 . . ?
C225 C226 H22H 108.4 . . ?
H22G C226 H22H 107.4 . . ?
C228 C227 C226 114.3(2) . . ?
C228 C227 H22I 108.7 . . ?
C226 C227 H22I 108.7 . . ?
C228 C227 H22J 108.7 . . ?
C226 C227 H22J 108.7 . . ?
H22I C227 H22J 107.6 . . ?
C227 C228 C221 115.5(2) . . ?
C227 C228 H22K 108.4 . . ?
C221 C228 H22K 108.4 . . ?
C227 C228 H22L 108.4 . . ?
C221 C228 H22L 108.4 . . ?
H22K C228 H22L 107.5 . . ?
C231 B23 C235 108.66(18) . . ?
C231 B23 Ti2 128.56(16) . . ?
C235 B23 Ti2 122.76(15) . . ?
C231 B23 H2F 112.3(9) . . ?
C235 B23 H2F 112.1(9) . . ?
Ti2 B23 H2F 48.3(9) . . ?
C231 B23 H2E 111.3(9) . . ?
C235 B23 H2E 114.1(9) . . ?
Ti2 B23 H2E 50.1(9) . . ?
H2F B23 H2E 98.2(13) . . ?
C232 C231 C238 113.85(19) . . ?
C232 C231 B23 108.15(18) . . ?
C238 C231 B23 108.07(17) . . ?
C232 C231 H231 108.9 . . ?
C238 C231 H231 108.9 . . ?
B23 C231 H231 108.9 . . ?
C233 C232 C231 115.16(19) . . ?
C233 C232 H23A 108.5 . . ?
C231 C232 H23A 108.5 . . ?
C233 C232 H23B 108.5 . . ?
C231 C232 H23B 108.5 . . ?
H23A C232 H23B 107.5 . . ?
C234 C233 C232 113.6(2) . . ?
C234 C233 H23C 108.8 . . ?
C232 C233 H23C 108.8 . . ?
C234 C233 H23D 108.8 . . ?
C232 C233 H23D 108.8 . . ?
H23C C233 H23D 107.7 . . ?
C233 C234 C235 115.28(19) . . ?
C233 C234 H23E 108.5 . . ?
C235 C234 H23E 108.5 . . ?
C233 C234 H23F 108.5 . . ?
C235 C234 H23F 108.5 . . ?
H23E C234 H23F 107.5 . . ?
C234 C235 C236 114.49(19) . . ?
C234 C235 B23 108.92(18) . . ?
C236 C235 B23 107.06(18) . . ?
C234 C235 H235 108.7 . . ?
C236 C235 H235 108.7 . . ?
B23 C235 H235 108.7 . . ?
C237 C236 C235 115.38(18) . . ?
C237 C236 H23G 108.4 . . ?
C235 C236 H23G 108.4 . . ?
C237 C236 H23H 108.4 . . ?
C235 C236 H23H 108.4 . . ?
H23G C236 H23H 107.5 . . ?
C238 C237 C236 115.03(18) . . ?
C238 C237 H23I 108.5 . . ?
C236 C237 H23I 108.5 . . ?
C238 C237 H23J 108.5 . . ?
C236 C237 H23J 108.5 . . ?
H23I C237 H23J 107.5 . . ?
C237 C238 C231 115.88(19) . . ?
C237 C238 H23K 108.3 . . ?
C231 C238 H23K 108.3 . . ?
C237 C238 H23L 108.3 . . ?
C231 C238 H23L 108.3 . . ?
H23K C238 H23L 107.4 . . ?
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 B11 2.204(2) . ?
Ti1 N11 2.2148(17) . ?
Ti1 B13 2.386(2) . ?
Ti1 B12 2.414(2) . ?
Ti1 C115 2.515(2) . ?
Ti1 H115 2.15(2) . ?
Ti1 H1C 1.831(19) . ?
Ti1 H1E 1.791(19) . ?
Ti1 H1A 1.87(2) . ?
Ti1 H1B 1.91(2) . ?
Ti1 H1F 1.830(19) . ?
Ti1 H1D 1.87(2) . ?
N11 C11 1.446(3) . ?
N11 H11A 0.9200 . ?
N11 H11B 0.9200 . ?
C11 C16 1.374(3) . ?
C11 C12 1.375(3) . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.368(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.371(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(3) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
B11 C111 1.581(3) . ?
B11 C115 1.640(3) . ?
B11 H1A 1.18(2) . ?
B11 H1B 1.202(19) . ?
C111 C112 1.536(3) . ?
C111 C118 1.537(3) . ?
C111 H111 1.0000 . ?
C112 C113 1.522(3) . ?
C112 H11C 0.9900 . ?
C112 H11D 0.9900 . ?
C113 C114 1.514(3) . ?
C113 H11E 0.9900 . ?
C113 H11F 0.9900 . ?
C114 C115 1.544(3) . ?
C114 H11G 0.9900 . ?
C114 H11H 0.9900 . ?
C115 C116 1.541(3) . ?
C115 H115 1.00(2) . ?
C116 C117 1.529(3) . ?
C116 H11I 0.9900 . ?
C116 H11J 0.9900 . ?
C117 C118 1.525(3) . ?
C117 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
C118 H11M 0.9900 . ?
C118 H11N 0.9900 . ?
B12 C121 1.598(3) . ?
B12 C125 1.599(3) . ?
B12 H1C 1.243(18) . ?
B12 H1D 1.17(2) . ?
C121 C122 1.542(3) . ?
C121 C128 1.544(3) . ?
C121 H121 1.0000 . ?
C122 C123 1.531(3) . ?
C122 H12A 0.9900 . ?
C122 H12B 0.9900 . ?
C123 C124 1.533(3) . ?
C123 H12C 0.9900 . ?
C123 H12D 0.9900 . ?
C124 C125 1.543(3) . ?
C124 H12E 0.9900 . ?
C124 H12F 0.9900 . ?
C125 C126 1.541(3) . ?
C125 H125 1.0000 . ?
C126 C127 1.530(3) . ?
C126 H12G 0.9900 . ?
C126 H12H 0.9900 . ?
C127 C128 1.536(3) . ?
C127 H12I 0.9900 . ?
C127 H12J 0.9900 . ?
C128 H12K 0.9900 . ?
C128 H12L 0.9900 . ?
B13 C131 1.600(3) . ?
B13 C135 1.600(3) . ?
B13 H1E 1.214(19) . ?
B13 H1F 1.217(19) . ?
C131 C132 1.541(3) . ?
C131 C138 1.545(3) . ?
C131 H131 1.0000 . ?
C132 C133 1.531(3) . ?
C132 H13A 0.9900 . ?
C132 H13B 0.9900 . ?
C133 C134 1.523(3) . ?
C133 H13C 0.9900 . ?
C133 H13D 0.9900 . ?
C134 C135 1.533(3) . ?
C134 H13E 0.9900 . ?
C134 H13F 0.9900 . ?
C135 C136 1.536(3) . ?
C135 H135 1.0000 . ?
C136 C137 1.520(3) . ?
C136 H13G 0.9900 . ?
C136 H13H 0.9900 . ?
C137 C138 1.531(3) . ?
C137 H13I 0.9900 . ?
C137 H13J 0.9900 . ?
C138 H13K 0.9900 . ?
C138 H13L 0.9900 . ?
Ti2 B21 2.213(2) . ?
Ti2 N21 2.2232(17) . ?
Ti2 B23 2.398(2) . ?
Ti2 B22 2.398(2) . ?
Ti2 C215 2.512(2) . ?
Ti2 H215 2.133(19) . ?
Ti2 H2A 1.89(2) . ?
Ti2 H2C 1.85(2) . ?
Ti2 H2D 1.834(19) . ?
Ti2 H2B 1.93(2) . ?
Ti2 H2F 1.83(2) . ?
Ti2 H2E 1.87(2) . ?
N21 C21 1.445(3) . ?
N21 H21A 0.9200 . ?
N21 H21B 0.9200 . ?
C21 C26 1.377(3) . ?
C21 C22 1.385(3) . ?
C22 C23 1.383(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.368(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
B21 C211 1.581(3) . ?
B21 C215 1.639(3) . ?
B21 H2A 1.18(2) . ?
B21 H2B 1.22(2) . ?
C211 C218 1.542(3) . ?
C211 C212 1.544(3) . ?
C211 H211 1.0000 . ?
C212 C213 1.531(3) . ?
C212 H21C 0.9900 . ?
C212 H21D 0.9900 . ?
C213 C214 1.533(3) . ?
C213 H21E 0.9900 . ?
C213 H21F 0.9900 . ?
C214 C215 1.543(3) . ?
C214 H21G 0.9900 . ?
C214 H21H 0.9900 . ?
C215 C216 1.547(3) . ?
C215 H215 1.01(2) . ?
C216 C217 1.530(3) . ?
C216 H21I 0.9900 . ?
C216 H21J 0.9900 . ?
C217 C218 1.532(3) . ?
C217 H21K 0.9900 . ?
C217 H21L 0.9900 . ?
C218 H21M 0.9900 . ?
C218 H21N 0.9900 . ?
B22 C221 1.594(3) . ?
B22 C225 1.596(3) . ?
B22 H2C 1.23(2) . ?
B22 H2D 1.25(2) . ?
C221 C222 1.527(3) . ?
C221 C228 1.536(4) . ?
C221 H221 1.0000 . ?
C222 C223 1.530(4) . ?
C222 H22A 0.9900 . ?
C222 H22B 0.9900 . ?
C223 C224 1.528(4) . ?
C223 H22C 0.9900 . ?
C223 H22D 0.9900 . ?
C224 C225 1.541(3) . ?
C224 H22E 0.9900 . ?
C224 H22F 0.9900 . ?
C225 C226 1.536(3) . ?
C225 H225 1.0000 . ?
C226 C227 1.528(4) . ?
C226 H22G 0.9900 . ?
C226 H22H 0.9900 . ?
C227 C228 1.524(4) . ?
C227 H22I 0.9900 . ?
C227 H22J 0.9900 . ?
C228 H22K 0.9900 . ?
C228 H22L 0.9900 . ?
B23 C231 1.598(3) . ?
B23 C235 1.600(3) . ?
B23 H2F 1.23(2) . ?
B23 H2E 1.23(2) . ?
C231 C232 1.534(3) . ?
C231 C238 1.540(3) . ?
C231 H231 1.0000 . ?
C232 C233 1.531(4) . ?
C232 H23A 0.9900 . ?
C232 H23B 0.9900 . ?
C233 C234 1.527(4) . ?
C233 H23C 0.9900 . ?
C233 H23D 0.9900 . ?
C234 C235 1.530(3) . ?
C234 H23E 0.9900 . ?
C234 H23F 0.9900 . ?
C235 C236 1.542(3) . ?
C235 H235 1.0000 . ?
C236 C237 1.538(3) . ?
C236 H23G 0.9900 . ?
C236 H23H 0.9900 . ?
C237 C238 1.528(3) . ?
C237 H23I 0.9900 . ?
C237 H23J 0.9900 . ?
C238 H23K 0.9900 . ?
C238 H23L 0.9900 . ?
