#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:48:10 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179129 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/91/4309130.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_4309130
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            'C48 H104 B4 K O4 Ti'
_chemical_formula_weight         875.55
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 92.82
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.88940(10)
_cell_length_b                   21.3740(2)
_cell_length_c                   24.0977(2)
_cell_measurement_temperature    200(2)
_cell_volume                     5601.95(9)
_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 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18109
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.263
_exptl_absorpt_correction_T_max  0.9517
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1940
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.655
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     587
_refine_ls_number_reflns         9553
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1167P)²+4.9966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2263
_reflns_number_gt                7089
_reflns_number_total             9553
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050422fsi20050321_092335_4.cif
_cod_data_source_block           out
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        5601.96(9)
_cod_database_code               4309130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.61600(5) 0.01346(3) 0.77913(2) 0.0452(2) Uani 1 1 d . . .
K K 0.72785(9) 0.26795(5) 0.98090(4) 0.0868(3) Uani 1 1 d . . .
B10 B 0.7754(3) -0.03660(19) 0.83426(15) 0.0516(8) Uani 1 1 d . . .
H1 H 0.753(3) -0.0393(15) 0.7852(13) 0.050(8) Uiso 1 1 d . . .
H2 H 0.712(3) 0.0059(16) 0.8461(13) 0.056(9) Uiso 1 1 d . . .
C11 C 0.7481(4) -0.09918(18) 0.86742(16) 0.0653(10) Uani 1 1 d . . .
H11 H 0.670(4) -0.112(2) 0.8600(18) 0.088(13) Uiso 1 1 d . . .
C12 C 0.8266(5) -0.15178(18) 0.8460(2) 0.0829(12) Uani 1 1 d . . .
H12A H 0.7948 -0.1630 0.8081 0.100 Uiso 1 1 calc . . .
H12B H 0.8167 -0.1889 0.8700 0.100 Uiso 1 1 calc . . .
C13 C 0.9639(4) -0.1373(2) 0.8439(2) 0.0882(13) Uani 1 1 d . . .
H13A H 1.0010 -0.1679 0.8187 0.106 Uiso 1 1 calc . . .
H13B H 1.0028 -0.1437 0.8815 0.106 Uiso 1 1 calc . . .
C14 C 0.9956(3) -0.0710(2) 0.82434(18) 0.0733(10) Uani 1 1 d . . .
H14A H 1.0828 -0.0624 0.8352 0.088 Uiso 1 1 calc . . .
H14B H 0.9871 -0.0699 0.7833 0.088 Uiso 1 1 calc . . .
C15 C 0.9166(3) -0.01855(16) 0.84721(15) 0.0562(8) Uani 1 1 d . . .
H15 H 0.937(3) 0.0183(17) 0.8255(15) 0.063(10) Uiso 1 1 d . . .
C16 C 0.9375(3) -0.00727(18) 0.90933(16) 0.0658(9) Uani 1 1 d . . .
H16A H 0.8939 0.0316 0.9190 0.079 Uiso 1 1 calc . . .
H16B H 1.0264 -0.0001 0.9174 0.079 Uiso 1 1 calc . . .
C17 C 0.8955(4) -0.0597(2) 0.94679(16) 0.0715(10) Uani 1 1 d . . .
H17A H 0.9558 -0.0943 0.9462 0.086 Uiso 1 1 calc . . .
H17B H 0.8947 -0.0439 0.9854 0.086 Uiso 1 1 calc . . .
C18 C 0.7686(4) -0.0851(2) 0.92988(16) 0.0748(11) Uani 1 1 d . . .
H18A H 0.7061 -0.0543 0.9407 0.090 Uiso 1 1 calc . . .
H18B H 0.7550 -0.1240 0.9510 0.090 Uiso 1 1 calc . . .
B20 B 0.4753(4) 0.0773(2) 0.82709(17) 0.0622(10) Uani 1 1 d . . .
H3 H 0.547(4) 0.0898(19) 0.7918(17) 0.085(12) Uiso 1 1 d . . .
H4 H 0.492(3) 0.0194(16) 0.8287(14) 0.062(10) Uiso 1 1 d . . .
C21 C 0.3376(4) 0.0963(3) 0.8104(2) 0.0908(15) Uani 1 1 d . . .
H21 H 0.298(6) 0.082(3) 0.776(3) 0.14(2) Uiso 1 1 d . . .
C22 C 0.3336(6) 0.1681(3) 0.8020(3) 0.125(2) Uani 1 1 d . . .
H22A H 0.3832 0.1790 0.7701 0.150 Uiso 1 1 calc . . .
H22B H 0.2477 0.1808 0.7927 0.150 Uiso 1 1 calc . . .
C23 C 0.3817(5) 0.2055(3) 0.8528(4) 0.149(3) Uani 1 1 d . . .
H23A H 0.3172 0.2066 0.8804 0.179 Uiso 1 1 calc . . .
H23B H 0.3972 0.2491 0.8412 0.179 Uiso 1 1 calc . . .
C24 C 0.5017(4) 0.1785(3) 0.8812(3) 0.118(2) Uani 1 1 d . . .
H24A H 0.5720 0.1931 0.8601 0.142 Uiso 1 1 calc . . .
H24B H 0.5116 0.1966 0.9190 0.142 Uiso 1 1 calc . . .
C25 C 0.5102(4) 0.1092(3) 0.8863(2) 0.0893(14) Uani 1 1 d . . .
H25 H 0.597(4) 0.098(2) 0.9032(18) 0.086(12) Uiso 1 1 d . . .
C26 C 0.4248(5) 0.0820(4) 0.9284(2) 0.126(2) Uani 1 1 d . . .
H26A H 0.4456 0.0372 0.9338 0.152 Uiso 1 1 calc . . .
H26B H 0.4418 0.1034 0.9644 0.152 Uiso 1 1 calc . . .
C27 C 0.2902(5) 0.0869(4) 0.9137(3) 0.138(3) Uani 1 1 d . . .
H27A H 0.2633 0.1302 0.9213 0.166 Uiso 1 1 calc . . .
H27B H 0.2457 0.0586 0.9382 0.166 Uiso 1 1 calc . . .
C28 C 0.2535(4) 0.0711(3) 0.8537(3) 0.116(2) Uani 1 1 d . . .
H28A H 0.1696 0.0874 0.8453 0.139 Uiso 1 1 calc . . .
H28B H 0.2498 0.0250 0.8501 0.139 Uiso 1 1 calc . . .
B30 B 0.7393(4) 0.07021(19) 0.71650(16) 0.0566(9) Uani 1 1 d . . .
H5 H 0.740(3) 0.0692(14) 0.7663(13) 0.051(8) Uiso 1 1 d . . .
H6 H 0.666(4) 0.034(2) 0.7100(17) 0.085(12) Uiso 1 1 d . . .
C31 C 0.8631(5) 0.0501(2) 0.68915(18) 0.0834(13) Uani 1 1 d . . .
H31 H 0.889(5) 0.007(3) 0.709(2) 0.122(18) Uiso 1 1 d . . .
C32 C 0.9664(5) 0.0935(4) 0.7070(3) 0.132(2) Uani 1 1 d . . .
H32A H 0.9844 0.0879 0.7474 0.159 Uiso 1 1 calc . . .
H32B H 1.0408 0.0809 0.6878 0.159 Uiso 1 1 calc . . .
C33 C 0.9448(8) 0.1580(4) 0.6967(3) 0.142(3) Uani 1 1 d . . .
H33A H 0.9575 0.1659 0.6569 0.170 Uiso 1 1 calc . . .
H33B H 1.0084 0.1821 0.7183 0.170 Uiso 1 1 calc . . .
C34 C 0.8255(8) 0.1834(2) 0.7091(2) 0.117(2) Uani 1 1 d . . .
H34A H 0.8146 0.2235 0.6890 0.140 Uiso 1 1 calc . . .
H34B H 0.8271 0.1931 0.7494 0.140 Uiso 1 1 calc . . .
C35 C 0.7125(6) 0.1427(3) 0.6952(2) 0.0975(16) Uani 1 1 d . . .
H35 H 0.645(3) 0.1232(12) 0.6864(11) 0.020(7) Uiso 1 1 d . . .
C36 C 0.6816(6) 0.1347(3) 0.6309(2) 0.119(2) Uani 1 1 d . . .
H36A H 0.6042 0.1106 0.6260 0.142 Uiso 1 1 calc . . .
H36B H 0.6662 0.1767 0.6147 0.142 Uiso 1 1 calc . . .
C37 C 0.7767(6) 0.1033(3) 0.59859(19) 0.1022(16) Uani 1 1 d . . .
H37A H 0.8414 0.1342 0.5911 0.123 Uiso 1 1 calc . . .
H37B H 0.7383 0.0903 0.5623 0.123 Uiso 1 1 calc . . .
C38 C 0.8376(6) 0.0463(2) 0.6259(2) 0.1096(19) Uani 1 1 d . . .
H38A H 0.9166 0.0388 0.6084 0.132 Uiso 1 1 calc . . .
H38B H 0.7846 0.0094 0.6178 0.132 Uiso 1 1 calc . . .
B40 B 0.4721(3) -0.0577(2) 0.73556(16) 0.0571(9) Uani 1 1 d . . .
H7 H 0.473(3) 0.0010(17) 0.7329(14) 0.063(10) Uiso 1 1 d . . .
H8 H 0.546(4) -0.0643(18) 0.7734(16) 0.076(11) Uiso 1 1 d . . .
C41 C 0.3393(4) -0.0814(3) 0.75014(19) 0.0866(13) Uani 1 1 d . . .
H41 H 0.313(5) -0.064(2) 0.792(2) 0.112(16) Uiso 1 1 d . . .
C42 C 0.3438(6) -0.1530(3) 0.7565(2) 0.118(2) Uani 1 1 d . . .
H42A H 0.2599 -0.1686 0.7625 0.142 Uiso 1 1 calc . . .
H42B H 0.3963 -0.1637 0.7899 0.142 Uiso 1 1 calc . . .
C43 C 0.3939(6) -0.1871(3) 0.7057(3) 0.123(2) Uani 1 1 d . . .
H43A H 0.4126 -0.2310 0.7162 0.148 Uiso 1 1 calc . . .
H43B H 0.3288 -0.1879 0.6756 0.148 Uiso 1 1 calc . . .
C44 C 0.5086(5) -0.1578(3) 0.6834(3) 0.122(2) Uani 1 1 d . . .
H44A H 0.5229 -0.1765 0.6466 0.146 Uiso 1 1 calc . . .
H44B H 0.5799 -0.1688 0.7086 0.146 Uiso 1 1 calc . . .
C45 C 0.5039(5) -0.0870(2) 0.6770(2) 0.0919(15) Uani 1 1 d . . .
H45 H 0.596(5) -0.070(2) 0.661(2) 0.104(15) Uiso 1 1 d . . .
C46 C 0.4059(10) -0.0657(3) 0.6333(2) 0.140(3) Uani 1 1 d . . .
H46A H 0.4262 -0.0226 0.6220 0.168 Uiso 1 1 calc . . .
H46B H 0.4123 -0.0927 0.6002 0.168 Uiso 1 1 calc . . .
C47 C 0.2860(8) -0.0664(7) 0.6481(4) 0.225(7) Uani 1 1 d . . .
H47A H 0.2506 -0.1063 0.6339 0.270 Uiso 1 1 calc . . .
H47B H 0.2438 -0.0327 0.6264 0.270 Uiso 1 1 calc . . .
C48 C 0.2474(4) -0.0600(3) 0.7045(3) 0.120(2) Uani 1 1 d . . .
H48A H 0.1705 -0.0842 0.7078 0.144 Uiso 1 1 calc . . .
H48B H 0.2277 -0.0155 0.7110 0.144 Uiso 1 1 calc . . .
O50 O 0.9503(2) 0.22930(14) 0.95373(13) 0.0788(8) Uani 1 1 d . . .
C51 C 0.9773(4) 0.1860(2) 0.9132(2) 0.0959(15) Uani 1 1 d . . .
H51A H 1.0070 0.1467 0.9310 0.115 Uiso 1 1 calc . . .
H51B H 1.0432 0.2025 0.8904 0.115 Uiso 1 1 calc . . .
C52 C 0.8662(6) 0.1732(3) 0.8774(2) 0.1099(17) Uani 1 1 d . . .
H52A H 0.8855 0.1423 0.8491 0.165 Uiso 1 1 calc . . .
H52B H 0.8382 0.2121 0.8592 0.165 Uiso 1 1 calc . . .
H52C H 0.8012 0.1569 0.9001 0.165 Uiso 1 1 calc . . .
C53 C 1.0502(6) 0.2441(3) 0.9962(3) 0.138(3) Uani 1 1 d . . .
H53A H 1.0122 0.2625 1.0290 0.166 Uiso 1 1 calc . . .
H53B H 1.0897 0.2044 1.0084 0.166 Uiso 1 1 calc . . .
C54 C 1.1392(7) 0.2836(4) 0.9803(3) 0.141(2) Uani 1 1 d . . .
H54A H 1.1976 0.2915 1.0118 0.211 Uiso 1 1 calc . . .
H54B H 1.1018 0.3233 0.9679 0.211 Uiso 1 1 calc . . .
H54C H 1.1824 0.2648 0.9498 0.211 Uiso 1 1 calc . . .
O55 O 0.8026(4) 0.3553(2) 1.06019(18) 0.1201(12) Uani 1 1 d . . .
C56 C 0.7953(9) 0.3467(6) 1.1215(4) 0.171(4) Uani 1 1 d . . .
H56A H 0.8635 0.3696 1.1412 0.205 Uiso 1 1 calc . . .
H56B H 0.7168 0.3640 1.1338 0.205 Uiso 1 1 calc . . .
C57 C 0.8027(13) 0.2849(6) 1.1343(4) 0.202(5) Uani 1 1 d . . .
H57A H 0.8031 0.2796 1.1747 0.304 Uiso 1 1 calc . . .
H57B H 0.8786 0.2675 1.1204 0.304 Uiso 1 1 calc . . .
H57C H 0.7317 0.2629 1.1169 0.304 Uiso 1 1 calc . . .
C58 C 0.8255(12) 0.4193(5) 1.0457(6) 0.212(5) Uani 1 1 d . . .
H58A H 0.7528 0.4445 1.0545 0.254 Uiso 1 1 calc . . .
H58B H 0.8960 0.4347 1.0694 0.254 Uiso 1 1 calc . . .
C59 C 0.8504(12) 0.4292(5) 0.9909(6) 0.210(5) Uani 1 1 d . . .
H59A H 0.8654 0.4738 0.9849 0.314 Uiso 1 1 calc . . .
H59B H 0.7801 0.4156 0.9670 0.314 Uiso 1 1 calc . . .
H59C H 0.9235 0.4052 0.9819 0.314 Uiso 1 1 calc . . .
O60 O 0.5952(5) 0.3462(2) 0.9180(2) 0.153(2) Uani 1 1 d . . .
C61 C 0.5119(13) 0.3742(4) 0.9059(10) 0.363(16) Uani 1 1 d . . .
H61A H 0.4495 0.3491 0.8845 0.435 Uiso 1 1 calc . . .
H61B H 0.5323 0.4120 0.8844 0.435 Uiso 1 1 calc . . .
C62 C 0.4657(9) 0.3926(10) 0.9702(4) 0.324(12) Uani 1 1 d . . .
H62A H 0.3916 0.4185 0.9668 0.486 Uiso 1 1 calc . . .
H62B H 0.5313 0.4157 0.9906 0.486 Uiso 1 1 calc . . .
H62C H 0.4478 0.3540 0.9904 0.486 Uiso 1 1 calc . . .
C63 C 0.6688(9) 0.3532(4) 0.8573(5) 0.159(3) Uani 1 1 d . . .
H63A H 0.6786 0.3986 0.8510 0.190 Uiso 1 1 calc . . .
H63B H 0.7526 0.3363 0.8649 0.190 Uiso 1 1 calc . . .
C64 C 0.6331(15) 0.3312(8) 0.8130(5) 0.250(8) Uani 1 1 d . . .
H64A H 0.6941 0.3392 0.7853 0.376 Uiso 1 1 calc . . .
H64B H 0.5548 0.3507 0.8009 0.376 Uiso 1 1 calc . . .
H64C H 0.6214 0.2860 0.8169 0.376 Uiso 1 1 calc . . .
O65 O 0.6400(3) 0.17549(15) 1.04318(12) 0.0849(8) Uani 1 1 d . . .
C66 C 0.5343(5) 0.1756(3) 1.0748(2) 0.0996(15) Uani 1 1 d . . .
H66A H 0.5586 0.1786 1.1148 0.120 Uiso 1 1 calc . . .
H66B H 0.4878 0.1362 1.0685 0.120 Uiso 1 1 calc . . .
C67 C 0.4568(5) 0.2296(3) 1.0578(3) 0.1087(17) Uani 1 1 d . . .
H67A H 0.3814 0.2291 1.0784 0.163 Uiso 1 1 calc . . .
H67B H 0.4354 0.2270 1.0178 0.163 Uiso 1 1 calc . . .
H67C H 0.5020 0.2685 1.0658 0.163 Uiso 1 1 calc . . .
C68 C 0.7163(9) 0.1227(5) 1.0563(4) 0.168(3) Uani 1 1 d . . .
H68A H 0.7885 0.1384 1.0786 0.202 Uiso 1 1 calc . . .
H68B H 0.6699 0.0955 1.0811 0.202 Uiso 1 1 calc . . .
C69 C 0.7541(15) 0.0903(6) 1.0219(4) 0.292(10) Uani 1 1 d . . .
H69A H 0.8047 0.0571 1.0394 0.439 Uiso 1 1 calc . . .
H69B H 0.8041 0.1151 0.9973 0.439 Uiso 1 1 calc . . .
H69C H 0.6851 0.0715 1.0002 0.439 Uiso 1 1 calc . . .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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
B10 Ti B40 113.75(14) . . ?
B10 Ti B20 116.91(14) . . ?
B40 Ti B20 98.83(14) . . ?
B10 Ti B30 99.37(13) . . ?
B40 Ti B30 114.87(14) . . ?
B20 Ti B30 114.04(15) . . ?
B10 Ti H1 29.6(9) . . ?
B40 Ti H1 98.9(10) . . ?
B20 Ti H1 146.5(10) . . ?
B30 Ti H1 83.3(9) . . ?
B10 Ti H2 29.3(10) . . ?
B40 Ti H2 130.2(10) . . ?
B20 Ti H2 88.7(10) . . ?
B30 Ti H2 106.1(10) . . ?
H1 Ti H2 58.3(14) . . ?
B10 Ti H3 127.0(13) . . ?
B40 Ti H3 112.0(13) . . ?
B20 Ti H3 29.7(13) . . ?
B30 Ti H3 84.3(13) . . ?
H1 Ti H3 149.1(16) . . ?
H2 Ti H3 98.6(16) . . ?
B10 Ti H4 101.9(11) . . ?
B40 Ti H4 80.9(11) . . ?
B20 Ti H4 31.1(11) . . ?
B30 Ti H4 145.1(11) . . ?
H1 Ti H4 126.6(14) . . ?
H2 Ti H4 81.1(15) . . ?
H3 Ti H4 60.8(17) . . ?
B10 Ti H5 82.1(10) . . ?
B40 Ti H5 144.1(10) . . ?
B20 Ti H5 101.8(10) . . ?
B30 Ti H5 29.3(10) . . ?
H1 Ti H5 79.2(14) . . ?
H2 Ti H5 79.5(14) . . ?
H3 Ti H5 76.2(16) . . ?
H4 Ti H5 129.1(15) . . ?
B10 Ti H6 111.8(13) . . ?
B40 Ti H6 88.1(14) . . ?
B20 Ti H6 122.2(13) . . ?
B30 Ti H6 26.8(14) . . ?
H1 Ti H6 86.6(16) . . ?
H2 Ti H6 128.5(17) . . ?
H3 Ti H6 94.9(19) . . ?
H4 Ti H6 146.2(17) . . ?
H5 Ti H6 56.0(17) . . ?
B10 Ti H7 145.2(11) . . ?
B40 Ti H7 31.5(11) . . ?
B20 Ti H7 80.5(10) . . ?
B30 Ti H7 99.9(10) . . ?
H1 Ti H7 126.4(14) . . ?
H2 Ti H7 154.0(15) . . ?
H3 Ti H7 83.6(17) . . ?
H4 Ti H7 77.4(15) . . ?
H5 Ti H7 125.8(14) . . ?
H6 Ti H7 76.7(17) . . ?
B10 Ti H8 85.7(13) . . ?
B40 Ti H8 29.2(12) . . ?
B20 Ti H8 106.2(12) . . ?
B30 Ti H8 131.0(12) . . ?
H1 Ti H8 77.8(15) . . ?
H2 Ti H8 101.5(16) . . ?
H3 Ti H8 130.4(18) . . ?
H4 Ti H8 78.2(16) . . ?
H5 Ti H8 151.9(15) . . ?
H6 Ti H8 106.6(18) . . ?
H7 Ti H8 59.9(16) . . ?
O60 K O50 122.18(15) . . ?
O60 K O65 125.96(12) . . ?
O50 K O65 105.17(10) . . ?
O60 K O55 95.92(16) . . ?
O50 K O55 97.96(11) . . ?
O65 K O55 102.21(12) . . ?
O60 K C63 27.7(2) . . ?
O50 K C63 94.75(17) . . ?
O65 K C63 142.89(19) . . ?
O55 K C63 105.7(2) . . ?
C11 B10 C15 107.8(3) . . ?
C11 B10 Ti 120.5(2) . . ?
C15 B10 Ti 131.7(2) . . ?
C11 B10 H1 115.0(15) . . ?
C15 B10 H1 110.4(15) . . ?
Ti B10 H1 50.7(15) . . ?
C11 B10 H2 113.5(16) . . ?
C15 B10 H2 109.5(16) . . ?
Ti B10 H2 51.2(16) . . ?
H1 B10 H2 101(2) . . ?
C12 C11 C18 114.8(3) . . ?
C12 C11 B10 109.2(3) . . ?
C18 C11 B10 107.7(3) . . ?
C12 C11 H11 105(3) . . ?
C18 C11 H11 110(3) . . ?
B10 C11 H11 110(3) . . ?
C11 C12 C13 115.4(3) . . ?
C11 C12 H12A 108.4 . . ?
C13 C12 H12A 108.4 . . ?
C11 C12 H12B 108.4 . . ?
C13 C12 H12B 108.4 . . ?
H12A C12 H12B 107.5 . . ?
C12 C13 C14 115.5(3) . . ?
C12 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
C15 C14 C13 115.2(3) . . ?
C15 C14 H14A 108.5 . . ?
C13 C14 H14A 108.5 . . ?
C15 C14 H14B 108.5 . . ?
C13 C14 H14B 108.5 . . ?
H14A C14 H14B 107.5 . . ?
C16 C15 C14 114.2(3) . . ?
C16 C15 B10 109.0(3) . . ?
C14 C15 B10 107.7(3) . . ?
C16 C15 H15 112(2) . . ?
C14 C15 H15 105(2) . . ?
B10 C15 H15 109(2) . . ?
C15 C16 C17 115.6(3) . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 C16 113.5(3) . . ?
C18 C17 H17A 108.9 . . ?
C16 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 C11 114.7(3) . . ?
C17 C18 H18A 108.6 . . ?
C11 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C11 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C21 B20 C25 107.2(3) . . ?
C21 B20 Ti 130.0(3) . . ?
C25 B20 Ti 122.8(3) . . ?
C21 B20 H3 113(2) . . ?
C25 B20 H3 113(2) . . ?
Ti B20 H3 48.5(19) . . ?
C21 B20 H4 113.1(17) . . ?
C25 B20 H4 111.4(16) . . ?
Ti B20 H4 50.0(16) . . ?
H3 B20 H4 98(2) . . ?
C28 C21 C22 115.2(4) . . ?
C28 C21 B20 109.1(5) . . ?
C22 C21 B20 107.9(4) . . ?
C28 C21 H21 103(4) . . ?
C22 C21 H21 101(4) . . ?
B20 C21 H21 121(4) . . ?
C23 C22 C21 114.1(6) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 113.8(4) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C25 C24 C23 116.9(4) . . ?
C25 C24 H24A 108.1 . . ?
C23 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
C23 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C24 C25 C26 113.4(5) . . ?
C24 C25 B20 109.8(5) . . ?
C26 C25 B20 107.6(4) . . ?
C24 C25 H25 108(2) . . ?
C26 C25 H25 103(2) . . ?
B20 C25 H25 115(2) . . ?
C27 C26 C25 115.9(6) . . ?
C27 C26 H26A 108.3 . . ?
C25 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
C25 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 C28 114.8(4) . . ?
C26 C27 H27A 108.6 . . ?
C28 C27 H27A 108.6 . . ?
C26 C27 H27B 108.6 . . ?
C28 C27 H27B 108.6 . . ?
H27A C27 H27B 107.5 . . ?
C27 C28 C21 115.8(4) . . ?
C27 C28 H28A 108.3 . . ?
C21 C28 H28A 108.3 . . ?
C27 C28 H28B 108.3 . . ?
C21 C28 H28B 108.3 . . ?
H28A C28 H28B 107.4 . . ?
C31 B30 C35 105.4(3) . . ?
C31 B30 Ti 129.5(3) . . ?
C35 B30 Ti 125.0(3) . . ?
C31 B30 H5 116.4(15) . . ?
C35 B30 H5 108.7(15) . . ?
Ti B30 H5 48.6(15) . . ?
C31 B30 H6 111(2) . . ?
C35 B30 H6 120(2) . . ?
Ti B30 H6 47(2) . . ?
H5 B30 H6 96(3) . . ?
C32 C31 C38 114.3(4) . . ?
C32 C31 B30 110.6(4) . . ?
C38 C31 B30 108.1(4) . . ?
C32 C31 H31 103(3) . . ?
C38 C31 H31 115(3) . . ?
B30 C31 H31 105(3) . . ?
C33 C32 C31 115.7(6) . . ?
C33 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
C33 C32 H32B 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
C32 C33 C34 117.9(6) . . ?
C32 C33 H33A 107.8 . . ?
C34 C33 H33A 107.8 . . ?
C32 C33 H33B 107.8 . . ?
C34 C33 H33B 107.8 . . ?
H33A C33 H33B 107.2 . . ?
C33 C34 C35 117.4(5) . . ?
C33 C34 H34A 108.0 . . ?
C35 C34 H34A 108.0 . . ?
C33 C34 H34B 108.0 . . ?
C35 C34 H34B 108.0 . . ?
H34A C34 H34B 107.2 . . ?
C34 C35 C36 114.1(5) . . ?
C34 C35 B30 109.7(4) . . ?
C36 C35 B30 103.2(5) . . ?
C34 C35 H35 174(2) . . ?
C36 C35 H35 64.3(18) . . ?
B30 C35 H35 75.9(19) . . ?
C37 C36 C35 116.2(5) . . ?
C37 C36 H35 129.9(11) . . ?
C35 C36 H35 32.7(10) . . ?
C37 C36 H36A 108.2 . . ?
C35 C36 H36A 108.2 . . ?
H35 C36 H36A 75.6 . . ?
C37 C36 H36B 108.2 . . ?
C35 C36 H36B 108.2 . . ?
H35 C36 H36B 118.3 . . ?
H36A C36 H36B 107.4 . . ?
C36 C37 C38 115.9(4) . . ?
C36 C37 H37A 108.3 . . ?
C38 C37 H37A 108.3 . . ?
C36 C37 H37B 108.3 . . ?
C38 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 C31 116.1(4) . . ?
C37 C38 H38A 108.3 . . ?
C31 C38 H38A 108.3 . . ?
C37 C38 H38B 108.3 . . ?
C31 C38 H38B 108.3 . . ?
H38A C38 H38B 107.4 . . ?
C41 B40 C45 108.1(3) . . ?
C41 B40 Ti 133.7(3) . . ?
C45 B40 Ti 118.1(3) . . ?
C41 B40 H7 109.7(16) . . ?
C45 B40 H7 110.2(16) . . ?
Ti B40 H7 51.9(16) . . ?
C41 B40 H8 112.3(19) . . ?
C45 B40 H8 117.5(18) . . ?
Ti B40 H8 48.5(18) . . ?
H7 B40 H8 99(2) . . ?
C48 C41 C42 112.7(4) . . ?
C48 C41 B40 108.6(4) . . ?
C42 C41 B40 108.3(4) . . ?
C48 C41 H41 112(3) . . ?
C42 C41 H41 104(3) . . ?
B40 C41 H41 111(3) . . ?
C41 C42 C43 113.6(4) . . ?
C41 C42 H42A 108.8 . . ?
C43 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C43 C42 H42B 108.8 . . ?
H42A C42 H42B 107.7 . . ?
C44 C43 C42 114.5(4) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 114.9(5) . . ?
C43 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
C43 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
C44 C45 C46 112.5(5) . . ?
C44 C45 B40 108.0(5) . . ?
C46 C45 B40 108.5(4) . . ?
C44 C45 H45 108(2) . . ?
C46 C45 H45 106(2) . . ?
B40 C45 H45 114(2) . . ?
C47 C46 C45 117.4(5) . . ?
C47 C46 H46A 108.0 . . ?
C45 C46 H46A 108.0 . . ?
C47 C46 H46B 108.0 . . ?
C45 C46 H46B 108.0 . . ?
H46A C46 H46B 107.2 . . ?
C46 C47 C48 124.5(6) . . ?
C46 C47 H47A 106.2 . . ?
C48 C47 H47A 106.2 . . ?
C46 C47 H47B 106.2 . . ?
C48 C47 H47B 106.2 . . ?
H47A C47 H47B 106.4 . . ?
C47 C48 C41 116.1(5) . . ?
C47 C48 H48A 108.3 . . ?
C41 C48 H48A 108.3 . . ?
C47 C48 H48B 108.3 . . ?
C41 C48 H48B 108.3 . . ?
H48A C48 H48B 107.4 . . ?
C51 O50 C53 116.9(4) . . ?
C51 O50 K 127.2(3) . . ?
C53 O50 K 113.9(4) . . ?
O50 C51 C52 109.8(4) . . ?
O50 C51 H51A 109.7 . . ?
C52 C51 H51A 109.7 . . ?
O50 C51 H51B 109.7 . . ?
C52 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 O50 116.4(6) . . ?
C54 C53 H53A 108.2 . . ?
O50 C53 H53A 108.2 . . ?
C54 C53 H53B 108.2 . . ?
O50 C53 H53B 108.2 . . ?
H53A C53 H53B 107.3 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 O55 C56 112.0(8) . . ?
C58 O55 K 121.6(6) . . ?
C56 O55 K 124.9(5) . . ?
C57 C56 O55 109.7(7) . . ?
C57 C56 H56A 109.7 . . ?
O55 C56 H56A 109.7 . . ?
C57 C56 H56B 109.7 . . ?
O55 C56 H56B 109.7 . . ?
H56A C56 H56B 108.2 . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C59 C58 O55 115.1(9) . . ?
C59 C58 H58A 108.5 . . ?
O55 C58 H58A 108.5 . . ?
C59 C58 H58B 108.5 . . ?
O55 C58 H58B 108.5 . . ?
H58A C58 H58B 107.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C61 O60 C63 98.0(14) . . ?
C61 O60 K 155.1(13) . . ?
C63 O60 K 106.3(4) . . ?
O60 C61 C62 99.1(14) . . ?
O60 C61 H61A 112.0 . . ?
C62 C61 H61A 112.0 . . ?
O60 C61 H61B 112.0 . . ?
C62 C61 H61B 112.0 . . ?
H61A C61 H61B 109.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 O60 125.2(11) . . ?
C64 C63 K 125.6(9) . . ?
O60 C63 K 46.0(3) . . ?
C64 C63 H63A 106.0 . . ?
O60 C63 H63A 106.0 . . ?
K C63 H63A 128.4 . . ?
C64 C63 H63B 106.0 . . ?
O60 C63 H63B 106.0 . . ?
K C63 H63B 61.7 . . ?
H63A C63 H63B 106.3 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 O65 C68 111.3(6) . . ?
C66 O65 K 128.6(3) . . ?
C68 O65 K 119.1(5) . . ?
O65 C66 C67 108.8(4) . . ?
O65 C66 H66A 109.9 . . ?
C67 C66 H66A 109.9 . . ?
O65 C66 H66B 109.9 . . ?
C67 C66 H66B 109.9 . . ?
H66A C66 H66B 108.3 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C69 C68 O65 122.2(7) . . ?
C69 C68 H68A 106.8 . . ?
O65 C68 H68A 106.8 . . ?
C69 C68 H68B 106.8 . . ?
O65 C68 H68B 106.8 . . ?
H68A C68 H68B 106.6 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 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
Ti B10 2.386(4) . ?
Ti B40 2.389(4) . ?
Ti B20 2.391(4) . ?
Ti B30 2.398(4) . ?
Ti H1 1.87(3) . ?
Ti H2 1.89(3) . ?
Ti H3 1.83(4) . ?
Ti H4 1.85(3) . ?
Ti H5 1.84(3) . ?
Ti H6 1.83(4) . ?
Ti H7 1.89(3) . ?
Ti H8 1.83(4) . ?
K O60 2.639(4) . ?
K O50 2.671(3) . ?
K O65 2.686(4) . ?
K O55 2.765(4) . ?
K C63 3.523(10) . ?
B10 C11 1.594(5) . ?
B10 C15 1.602(5) . ?
B10 H1 1.20(3) . ?
B10 H2 1.18(3) . ?
C11 C12 1.518(6) . ?
C11 C18 1.540(5) . ?
C11 H11 0.90(5) . ?
C12 C13 1.530(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.538(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.532(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.522(5) . ?
C15 H15 0.98(4) . ?
C16 C17 1.523(6) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.522(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
B20 C21 1.586(6) . ?
B20 C25 1.610(6) . ?
B20 H3 1.21(4) . ?
B20 H4 1.25(3) . ?
C21 C28 1.522(8) . ?
C21 C22 1.547(8) . ?
C21 H21 0.97(6) . ?
C22 C23 1.533(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.557(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.488(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.525(7) . ?
C25 H25 1.04(5) . ?
C26 C27 1.495(8) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.517(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
B30 C31 1.589(6) . ?
B30 C35 1.654(7) . ?
B30 H5 1.20(3) . ?
B30 H6 1.12(4) . ?
C31 C32 1.506(8) . ?
C31 C38 1.538(7) . ?
C31 H31 1.06(6) . ?
C32 C33 1.419(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.453(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.530(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.579(8) . ?
C35 H35 0.86(2) . ?
C36 C37 1.486(8) . ?
C36 H35 1.43(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.522(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
B40 C41 1.587(6) . ?
B40 C45 1.597(6) . ?
B40 H7 1.26(4) . ?
B40 H8 1.19(4) . ?
C41 C48 1.521(8) . ?
C41 C42 1.540(8) . ?
C41 H41 1.13(5) . ?
C42 C43 1.546(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.519(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.522(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.531(10) . ?
C45 H45 1.15(5) . ?
C46 C47 1.371(12) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.448(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
O50 C51 1.388(6) . ?
O50 C53 1.491(7) . ?
C51 C52 1.476(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.355(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O55 C58 1.435(12) . ?
O55 C56 1.495(11) . ?
C56 C57 1.359(13) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 C59 1.378(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O60 C61 1.115(9) . ?
O60 C63 1.708(11) . ?
C61 C62 1.70(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.213(17) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
O65 C66 1.410(6) . ?
O65 C68 1.428(8) . ?
C66 C67 1.477(8) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 C69 1.170(11) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
