#------------------------------------------------------------------------------
#$Date: 2020-09-22 13:29:47 +0300 (Tue, 22 Sep 2020) $
#$Revision: 256620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/91/4309128.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_4309128
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            'C28 H58 B3 O Ti'
_chemical_formula_weight         491.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.3535(10)
_cell_length_b                   13.5503(10)
_cell_length_c                   21.6302(10)
_cell_measurement_temperature    200(2)
_cell_volume                     5965.5(6)
_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      200(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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            50239
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.304
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.9115
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         5242
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+0.8501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0972
_reflns_number_gt                3492
_reflns_number_total             5242
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050422fsi20050321_092335_2.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 

2020-09-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C20.36 H42.18 B2.18 O0.73 Ti0.73'
_cod_original_formula_weight         357.14
_cod_original_formula_units_Z            11
_cod_database_code               4309128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.099175(15) 0.10645(3) 0.365004(16) 0.01943(12) Uani 1 1 d . . .
B1 B 0.16157(11) 0.01241(19) 0.42492(12) 0.0253(6) Uani 1 1 d . . .
C11 C 0.19867(10) -0.07127(16) 0.46220(11) 0.0321(6) Uani 1 1 d . . .
H11 H 0.1819 -0.1369 0.4481 0.039 Uiso 1 1 calc . . .
C12 C 0.27200(11) -0.06464(19) 0.44667(11) 0.0445(7) Uani 1 1 d . . .
H12A H 0.2960 -0.1123 0.4730 0.053 Uiso 1 1 calc . . .
H12B H 0.2782 -0.0852 0.4031 0.053 Uiso 1 1 calc . . .
C13 C 0.30303(10) 0.0372(2) 0.45520(12) 0.0522(7) Uani 1 1 d . . .
H13A H 0.3125 0.0468 0.4997 0.063 Uiso 1 1 calc . . .
H13B H 0.3455 0.0384 0.4329 0.063 Uiso 1 1 calc . . .
C14 C 0.26137(10) 0.12402(17) 0.43269(11) 0.0431(7) Uani 1 1 d . . .
H14A H 0.2658 0.1287 0.3872 0.052 Uiso 1 1 calc . . .
H14B H 0.2796 0.1855 0.4505 0.052 Uiso 1 1 calc . . .
C15 C 0.18769(10) 0.11874(17) 0.44878(10) 0.0285(5) Uani 1 1 d . . .
C16 C 0.17153(11) 0.12665(17) 0.51811(11) 0.0402(6) Uani 1 1 d . . .
H16A H 0.1901 0.1892 0.5340 0.048 Uiso 1 1 calc . . .
H16B H 0.1232 0.1304 0.5228 0.048 Uiso 1 1 calc . . .
C17 C 0.19694(11) 0.04209(18) 0.55809(10) 0.0421(6) Uani 1 1 d . . .
H17A H 0.2450 0.0497 0.5634 0.050 Uiso 1 1 calc . . .
H17B H 0.1765 0.0467 0.5995 0.050 Uiso 1 1 calc . . .
C18 C 0.18299(10) -0.05939(18) 0.53141(11) 0.0391(6) Uani 1 1 d . . .
H18A H 0.1359 -0.0747 0.5379 0.047 Uiso 1 1 calc . . .
H18B H 0.2089 -0.1087 0.5548 0.047 Uiso 1 1 calc . . .
B2 B 0.15548(11) 0.17912(18) 0.27781(12) 0.0253(6) Uani 1 1 d . . .
C21 C 0.22575(10) 0.14266(16) 0.25464(10) 0.0330(6) Uani 1 1 d . . .
H21 H 0.2413 0.0886 0.2825 0.040 Uiso 1 1 calc . . .
C22 C 0.27381(10) 0.23009(18) 0.25946(12) 0.0479(7) Uani 1 1 d . . .
H22A H 0.2831 0.2420 0.3038 0.058 Uiso 1 1 calc . . .
H22B H 0.3157 0.2106 0.2396 0.058 Uiso 1 1 calc . . .
C23 C 0.25130(11) 0.32677(19) 0.23076(14) 0.0600(8) Uani 1 1 d . . .
H23A H 0.2779 0.3809 0.2486 0.072 Uiso 1 1 calc . . .
H23B H 0.2607 0.3245 0.1859 0.072 Uiso 1 1 calc . . .
C24 C 0.17942(11) 0.35184(17) 0.23932(11) 0.0393(6) Uani 1 1 d . . .
H24A H 0.1674 0.4029 0.2086 0.047 Uiso 1 1 calc . . .
H24B H 0.1738 0.3813 0.2809 0.047 Uiso 1 1 calc . . .
C25 C 0.13098(9) 0.26569(15) 0.23304(10) 0.0280(5) Uani 1 1 d . . .
H25 H 0.0867 0.2883 0.2473 0.034 Uiso 1 1 calc . . .
C26 C 0.12421(10) 0.22384(17) 0.16714(10) 0.0375(6) Uani 1 1 d . . .
H26A H 0.0870 0.1767 0.1665 0.045 Uiso 1 1 calc . . .
H26B H 0.1131 0.2787 0.1388 0.045 Uiso 1 1 calc . . .
C27 C 0.18553(12) 0.17127(19) 0.14236(10) 0.0471(7) Uani 1 1 d . . .
H27A H 0.1733 0.1334 0.1050 0.057 Uiso 1 1 calc . . .
H27B H 0.2182 0.2216 0.1299 0.057 Uiso 1 1 calc . . .
C28 C 0.21762(12) 0.10103(18) 0.18882(11) 0.0464(7) Uani 1 1 d . . .
H28A H 0.2615 0.0823 0.1730 0.056 Uiso 1 1 calc . . .
H28B H 0.1909 0.0401 0.1912 0.056 Uiso 1 1 calc . . .
B3 B 0.02286(11) 0.23221(18) 0.39876(11) 0.0232(6) Uani 1 1 d . . .
C31 C 0.06014(9) 0.33120(15) 0.41805(10) 0.0264(5) Uani 1 1 d . . .
H31 H 0.1081 0.3227 0.4094 0.032 Uiso 1 1 calc . . .
C32 C 0.03376(11) 0.41521(15) 0.37696(10) 0.0337(6) Uani 1 1 d . . .
H32A H 0.0549 0.4776 0.3900 0.040 Uiso 1 1 calc . . .
H32B H 0.0473 0.4022 0.3338 0.040 Uiso 1 1 calc . . .
C33 C -0.04056(11) 0.42973(17) 0.37825(11) 0.0384(6) Uani 1 1 d . . .
H33A H -0.0532 0.4738 0.3437 0.046 Uiso 1 1 calc . . .
H33B H -0.0527 0.4631 0.4173 0.046 Uiso 1 1 calc . . .
C34 C -0.07948(10) 0.33396(18) 0.37305(11) 0.0387(6) Uani 1 1 d . . .
H34A H -0.0797 0.3131 0.3292 0.046 Uiso 1 1 calc . . .
H34B H -0.1255 0.3474 0.3851 0.046 Uiso 1 1 calc . . .
C35 C -0.05385(9) 0.24784(15) 0.41241(10) 0.0295(5) Uani 1 1 d . . .
H35 H -0.0780 0.1865 0.4004 0.035 Uiso 1 1 calc . . .
C36 C -0.06164(11) 0.26340(17) 0.48250(11) 0.0408(6) Uani 1 1 d . . .
H36A H -0.1084 0.2777 0.4913 0.049 Uiso 1 1 calc . . .
H36B H -0.0505 0.2008 0.5037 0.049 Uiso 1 1 calc . . .
C37 C -0.01983(11) 0.34592(17) 0.51051(10) 0.0387(6) Uani 1 1 d . . .
H37A H -0.0407 0.4101 0.5009 0.046 Uiso 1 1 calc . . .
H37B H -0.0196 0.3383 0.5560 0.046 Uiso 1 1 calc . . .
C38 C 0.05108(10) 0.34807(16) 0.48755(10) 0.0338(6) Uani 1 1 d . . .
H38A H 0.0762 0.2969 0.5101 0.041 Uiso 1 1 calc . . .
H38B H 0.0704 0.4129 0.4983 0.041 Uiso 1 1 calc . . .
O1 O 0.03220(6) 0.00238(9) 0.33146(6) 0.0254(3) Uani 1 1 d . . .
C1 C -0.06486(12) 0.0680(2) 0.27995(15) 0.0643(9) Uani 1 1 d . . .
H1A H -0.1128 0.0721 0.2826 0.096 Uiso 1 1 calc . . .
H1B H -0.0524 0.0347 0.2415 0.096 Uiso 1 1 calc . . .
H1C H -0.0462 0.1347 0.2805 0.096 Uiso 1 1 calc . . .
C2 C -0.03912(10) 0.01080(17) 0.33385(12) 0.0429(7) Uani 1 1 d . . .
H2A H -0.0521 0.0441 0.3727 0.052 Uiso 1 1 calc . . .
H2B H -0.0588 -0.0560 0.3338 0.052 Uiso 1 1 calc . . .
C3 C 0.05456(10) -0.08533(16) 0.29847(10) 0.0325(6) Uani 1 1 d . . .
H3A H 0.0987 -0.0726 0.2810 0.039 Uiso 1 1 calc . . .
H3B H 0.0243 -0.0989 0.2637 0.039 Uiso 1 1 calc . . .
C4 C 0.05760(11) -0.17368(17) 0.33939(12) 0.0451(7) Uani 1 1 d . . .
H4A H 0.0731 -0.2306 0.3156 0.068 Uiso 1 1 calc . . .
H4B H 0.0137 -0.1876 0.3559 0.068 Uiso 1 1 calc . . .
H4C H 0.0880 -0.1609 0.3736 0.068 Uiso 1 1 calc . . .
H3B H 0.0364(7) 0.2040(11) 0.3471(8) 0.009(4) Uiso 1 1 d . . .
H3A H 0.0436(7) 0.1574(13) 0.4235(8) 0.020(5) Uiso 1 1 d . . .
H1B H 0.1642(8) 0.0109(13) 0.3704(9) 0.024(5) Uiso 1 1 d . . .
H1A H 0.1039(9) 0.0104(13) 0.4286(8) 0.028(5) Uiso 1 1 d . . .
H2B H 0.1525(7) 0.2047(12) 0.3322(8) 0.015(4) Uiso 1 1 d . . .
H15 H 0.1677(8) 0.1743(14) 0.4307(8) 0.019(5) Uiso 1 1 d . . .
H2A H 0.1178(9) 0.1130(14) 0.2786(9) 0.033(5) 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'
Ti Ti 0.2776 0.4457 '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'
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 B1 100.87(8) . . ?
O1 Ti1 B2 108.25(7) . . ?
B1 Ti1 B2 114.75(9) . . ?
O1 Ti1 B3 99.28(7) . . ?
B1 Ti1 B3 126.60(9) . . ?
B2 Ti1 B3 104.66(8) . . ?
O1 Ti1 C15 138.41(6) . . ?
B1 Ti1 C15 38.81(8) . . ?
B2 Ti1 C15 101.08(8) . . ?
B3 Ti1 C15 101.09(8) . . ?
O1 Ti1 H3B 87.7(5) . . ?
B1 Ti1 H3B 156.1(5) . . ?
B2 Ti1 H3B 82.8(5) . . ?
B3 Ti1 H3B 29.5(5) . . ?
C15 Ti1 H3B 125.3(5) . . ?
O1 Ti1 H3A 95.2(5) . . ?
B1 Ti1 H3A 99.6(6) . . ?
B2 Ti1 H3A 132.7(6) . . ?
B3 Ti1 H3A 29.5(6) . . ?
C15 Ti1 H3A 85.4(5) . . ?
H3B Ti1 H3A 57.2(7) . . ?
O1 Ti1 H1B 91.0(5) . . ?
B1 Ti1 H1B 32.2(6) . . ?
B2 Ti1 H1B 89.7(5) . . ?
B3 Ti1 H1B 158.6(6) . . ?
C15 Ti1 H1B 59.9(6) . . ?
H3B Ti1 H1B 171.6(8) . . ?
H3A Ti1 H1B 131.3(8) . . ?
O1 Ti1 H1A 79.8(5) . . ?
B1 Ti1 H1A 32.0(5) . . ?
B2 Ti1 H1A 145.2(5) . . ?
B3 Ti1 H1A 107.3(5) . . ?
C15 Ti1 H1A 59.7(5) . . ?
H3B Ti1 H1A 131.8(7) . . ?
H3A Ti1 H1A 77.8(8) . . ?
H1B Ti1 H1A 55.9(7) . . ?
O1 Ti1 H2B 137.0(5) . . ?
B1 Ti1 H2B 107.5(5) . . ?
B2 Ti1 H2B 29.9(5) . . ?
B3 Ti1 H2B 89.2(5) . . ?
C15 Ti1 H2B 79.2(5) . . ?
H3B Ti1 H2B 79.3(7) . . ?
H3A Ti1 H2B 110.7(7) . . ?
H1B Ti1 H2B 96.2(7) . . ?
H1A Ti1 H2B 137.6(7) . . ?
O1 Ti1 H15 157.2(5) . . ?
B1 Ti1 H15 59.9(5) . . ?
B2 Ti1 H15 91.9(5) . . ?
B3 Ti1 H15 85.3(5) . . ?
C15 Ti1 H15 21.1(5) . . ?
H3B Ti1 H15 105.7(7) . . ?
H3A Ti1 H15 77.7(7) . . ?
H1B Ti1 H15 78.3(7) . . ?
H1A Ti1 H15 77.6(7) . . ?
H2B Ti1 H15 64.9(7) . . ?
O1 Ti1 H2A 79.7(6) . . ?
B1 Ti1 H2A 119.1(5) . . ?
B2 Ti1 H2A 28.7(6) . . ?
B3 Ti1 H2A 113.0(5) . . ?
C15 Ti1 H2A 123.4(6) . . ?
H3B Ti1 H2A 84.3(7) . . ?
H3A Ti1 H2A 141.4(8) . . ?
H1B Ti1 H2A 87.3(8) . . ?
H1A Ti1 H2A 137.1(8) . . ?
H2B Ti1 H2A 58.5(7) . . ?
H15 Ti1 H2A 119.2(7) . . ?
C11 B1 C15 108.55(18) . . ?
C11 B1 Ti1 169.29(17) . . ?
C15 B1 Ti1 82.13(13) . . ?
C11 B1 H1B 118.3(8) . . ?
C15 B1 H1B 108.6(9) . . ?
Ti1 B1 H1B 56.8(8) . . ?
C11 B1 H1A 115.2(9) . . ?
C15 B1 H1A 109.0(9) . . ?
Ti1 B1 H1A 58.7(9) . . ?
H1B B1 H1A 96.5(12) . . ?
C12 C11 C18 114.15(18) . . ?
C12 C11 B1 108.11(18) . . ?
C18 C11 B1 108.76(18) . . ?
C12 C11 H11 108.6 . . ?
C18 C11 H11 108.6 . . ?
B1 C11 H11 108.6 . . ?
C13 C12 C11 115.39(19) . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12B 108.4 . . ?
C11 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C14 C13 C12 115.26(18) . . ?
C14 C13 H13A 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 115.58(19) . . ?
C13 C14 H14A 108.4 . . ?
C15 C14 H14A 108.4 . . ?
C13 C14 H14B 108.4 . . ?
C15 C14 H14B 108.4 . . ?
H14A C14 H14B 107.4 . . ?
C16 C15 C14 115.14(18) . . ?
C16 C15 B1 107.59(18) . . ?
C14 C15 B1 106.78(18) . . ?
C16 C15 Ti1 122.94(14) . . ?
C14 C15 Ti1 121.86(15) . . ?
B1 C15 Ti1 59.06(11) . . ?
C16 C15 H15 104.9(11) . . ?
C14 C15 H15 106.8(11) . . ?
B1 C15 H15 115.9(11) . . ?
Ti1 C15 H15 56.8(11) . . ?
C17 C16 C15 115.31(19) . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C18 C17 C16 113.65(19) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C11 115.20(19) . . ?
C17 C18 H18A 108.5 . . ?
C11 C18 H18A 108.5 . . ?
C17 C18 H18B 108.5 . . ?
C11 C18 H18B 108.5 . . ?
H18A C18 H18B 107.5 . . ?
C21 B2 C25 108.45(17) . . ?
C21 B2 Ti1 123.00(15) . . ?
C25 B2 Ti1 128.53(14) . . ?
C21 B2 H2B 115.7(7) . . ?
C25 B2 H2B 111.0(8) . . ?
Ti1 B2 H2B 49.0(7) . . ?
C21 B2 H2A 110.7(9) . . ?
C25 B2 H2A 111.2(9) . . ?
Ti1 B2 H2A 51.0(9) . . ?
H2B B2 H2A 99.7(12) . . ?
C28 C21 C22 114.36(19) . . ?
C28 C21 B2 107.93(18) . . ?
C22 C21 B2 108.07(18) . . ?
C28 C21 H21 108.8 . . ?
C22 C21 H21 108.8 . . ?
B2 C21 H21 108.8 . . ?
C23 C22 C21 116.34(19) . . ?
C23 C22 H22A 108.2 . . ?
C21 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C21 C22 H22B 108.2 . . ?
H22A C22 H22B 107.4 . . ?
C24 C23 C22 115.8(2) . . ?
C24 C23 H23A 108.3 . . ?
C22 C23 H23A 108.3 . . ?
C24 C23 H23B 108.3 . . ?
C22 C23 H23B 108.3 . . ?
H23A C23 H23B 107.4 . . ?
C23 C24 C25 116.08(19) . . ?
C23 C24 H24A 108.3 . . ?
C25 C24 H24A 108.3 . . ?
C23 C24 H24B 108.3 . . ?
C25 C24 H24B 108.3 . . ?
H24A C24 H24B 107.4 . . ?
C24 C25 C26 114.81(17) . . ?
C24 C25 B2 107.69(17) . . ?
C26 C25 B2 108.54(17) . . ?
C24 C25 H25 108.5 . . ?
C26 C25 H25 108.5 . . ?
B2 C25 H25 108.5 . . ?
C27 C26 C25 114.93(18) . . ?
C27 C26 H26A 108.5 . . ?
C25 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
C25 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C28 C27 C26 113.99(18) . . ?
C28 C27 H27A 108.8 . . ?
C26 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 C21 115.15(19) . . ?
C27 C28 H28A 108.5 . . ?
C21 C28 H28A 108.5 . . ?
C27 C28 H28B 108.5 . . ?
C21 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C31 B3 C35 107.69(17) . . ?
C31 B3 Ti1 111.44(13) . . ?
C35 B3 Ti1 140.73(15) . . ?
C31 B3 H3B 113.4(7) . . ?
C35 B3 H3B 115.6(7) . . ?
Ti1 B3 H3B 49.7(7) . . ?
C31 B3 H3A 114.7(8) . . ?
C35 B3 H3A 111.4(8) . . ?
Ti1 B3 H3A 47.6(8) . . ?
H3B B3 H3A 93.7(11) . . ?
C38 C31 C32 114.45(17) . . ?
C38 C31 B3 108.94(17) . . ?
C32 C31 B3 107.72(16) . . ?
C38 C31 H31 108.5 . . ?
C32 C31 H31 108.5 . . ?
B3 C31 H31 108.5 . . ?
C33 C32 C31 115.49(17) . . ?
C33 C32 H32A 108.4 . . ?
C31 C32 H32A 108.4 . . ?
C33 C32 H32B 108.4 . . ?
C31 C32 H32B 108.4 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 113.83(18) . . ?
C32 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 C35 115.43(18) . . ?
C33 C34 H34A 108.4 . . ?
C35 C34 H34A 108.4 . . ?
C33 C34 H34B 108.4 . . ?
C35 C34 H34B 108.4 . . ?
H34A C34 H34B 107.5 . . ?
C34 C35 C36 114.02(18) . . ?
C34 C35 B3 109.22(17) . . ?
C36 C35 B3 107.45(17) . . ?
C34 C35 H35 108.7 . . ?
C36 C35 H35 108.7 . . ?
B3 C35 H35 108.7 . . ?
C37 C36 C35 115.65(18) . . ?
C37 C36 H36A 108.4 . . ?
C35 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
C35 C36 H36B 108.4 . . ?
H36A C36 H36B 107.4 . . ?
C38 C37 C36 114.26(18) . . ?
C38 C37 H37A 108.7 . . ?
C36 C37 H37A 108.7 . . ?
C38 C37 H37B 108.7 . . ?
C36 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C31 115.48(17) . . ?
C37 C38 H38A 108.4 . . ?
C31 C38 H38A 108.4 . . ?
C37 C38 H38B 108.4 . . ?
C31 C38 H38B 108.4 . . ?
H38A C38 H38B 107.5 . . ?
C2 O1 C3 113.07(14) . . ?
C2 O1 Ti1 125.76(12) . . ?
C3 O1 Ti1 121.04(10) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O1 C2 C1 111.2(2) . . ?
O1 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
O1 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
O1 C3 C4 112.14(18) . . ?
O1 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
O1 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
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 2.0912(13) . ?
Ti1 B1 2.217(2) . ?
Ti1 B2 2.417(2) . ?
Ti1 B3 2.419(2) . ?
Ti1 C15 2.561(2) . ?
Ti1 H3B 1.879(15) . ?
Ti1 H3A 1.833(16) . ?
Ti1 H1B 1.856(16) . ?
Ti1 H1A 1.895(18) . ?
Ti1 H2B 1.857(16) . ?
Ti1 H15 2.192(17) . ?
Ti1 H2A 1.909(19) . ?
B1 C11 1.583(3) . ?
B1 C15 1.620(3) . ?
B1 H1B 1.180(18) . ?
B1 H1A 1.176(17) . ?
C11 C12 1.532(3) . ?
C11 C18 1.539(3) . ?
C11 H11 1.0000 . ?
C12 C13 1.529(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.530(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.541(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.539(3) . ?
C15 H15 0.941(19) . ?
C16 C17 1.526(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.518(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
B2 C21 1.594(3) . ?
B2 C25 1.601(3) . ?
B2 H2B 1.229(16) . ?
B2 H2A 1.179(19) . ?
C21 C28 1.540(3) . ?
C21 C22 1.540(3) . ?
C21 H21 1.0000 . ?
C22 C23 1.520(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.513(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.534(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.540(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.534(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.531(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
B3 C31 1.597(3) . ?
B3 C35 1.603(3) . ?
B3 H3B 1.212(16) . ?
B3 H3A 1.222(17) . ?
C31 C38 1.532(3) . ?
C31 C32 1.541(3) . ?
C31 H31 1.0000 . ?
C32 C33 1.526(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.525(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.536(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.539(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.530(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.527(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O1 C2 1.457(2) . ?
O1 C3 1.459(2) . ?
C1 C2 1.495(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.490(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
