# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2195922'
loop_
_audit_author_name
_audit_author_address
'P. K. Sudhadevi Antharjanam'
;SAIF, IIT Madras
India
;
_audit_update_record             
;
2022-08-09 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H48 B14 Ti2'
_chemical_formula_weight         535.72

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   8.5861(3)
_cell_length_b                   33.4748(13)
_cell_length_c                   10.7145(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.9810(10)
_cell_angle_gamma                90
_cell_volume                     2945.28(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      26.32
_exptl_crystal_description       plate
_exptl_crystal_colour            brown

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.208
_exptl_crystal_F_000             1128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.553
_shelx_estimated_absorpt_T_min   0.907
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5796
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64413
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_av_R_equivalents  0.1211
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.249
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5171
_reflns_number_gt                4210
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'


_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+2.8862P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5171
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0904
_refine_ls_R_factor_gt           0.0726
_refine_ls_wR_factor_ref         0.1738
_refine_ls_wR_factor_gt          0.1632
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_restrained_S_all      1.188
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.19917(8) 0.57829(2) 0.29317(7) 0.0304(2) Uani 1 1 d . . . . .
Ti2 Ti 0.37528(8) 0.66536(2) 0.57835(7) 0.0302(2) Uani 1 1 d . . . . .
C1 C 0.3421(6) 0.70162(15) 0.7566(5) 0.0482(12) Uani 1 1 d . . . . .
C2 C 0.3647(6) 0.72993(13) 0.6652(5) 0.0456(11) Uani 1 1 d . . . . .
C3 C 0.5238(5) 0.72522(13) 0.6554(4) 0.0398(10) Uani 1 1 d . . . . .
C4 C 0.6011(5) 0.69429(13) 0.7421(4) 0.0386(10) Uani 1 1 d . . . . .
C5 C 0.4893(5) 0.68017(14) 0.8055(4) 0.0415(10) Uani 1 1 d . . . . .
C6 C 0.5266(8) 0.64961(18) 0.9136(5) 0.0678(16) Uani 1 1 d . . . . .
H6A H 0.430973 0.644950 0.940591 0.102 Uiso 1 1 calc R U . . .
H6B H 0.560028 0.625080 0.882644 0.102 Uiso 1 1 calc R U . . .
H6C H 0.612605 0.659334 0.986224 0.102 Uiso 1 1 calc R U . . .
C7 C 0.1956(7) 0.6985(2) 0.8071(7) 0.083(2) Uani 1 1 d . . . . .
H7A H 0.111325 0.715966 0.757993 0.125 Uiso 1 1 calc R U . . .
H7B H 0.156320 0.671441 0.797964 0.125 Uiso 1 1 calc R U . . .
H7C H 0.225988 0.705947 0.897544 0.125 Uiso 1 1 calc R U . . .
C8 C 0.2456(8) 0.76168(16) 0.5976(7) 0.0757(18) Uani 1 1 d . . . . .
H8A H 0.145824 0.758558 0.619888 0.114 Uiso 1 1 calc R U . . .
H8B H 0.290853 0.787577 0.624969 0.114 Uiso 1 1 calc R U . . .
H8C H 0.224291 0.759158 0.504883 0.114 Uiso 1 1 calc R U . . .
C9 C 0.6053(7) 0.75262(15) 0.5826(5) 0.0591(14) Uani 1 1 d . . . . .
H9A H 0.713115 0.743030 0.590490 0.089 Uiso 1 1 calc R U . . .
H9B H 0.543261 0.753282 0.492127 0.089 Uiso 1 1 calc R U . . .
H9C H 0.611498 0.779038 0.618538 0.089 Uiso 1 1 calc R U . . .
C10 C 0.7776(6) 0.68310(17) 0.7791(5) 0.0555(13) Uani 1 1 d . . . . .
H10A H 0.829004 0.696384 0.722148 0.083 Uiso 1 1 calc R U . . .
H10B H 0.829442 0.691034 0.867606 0.083 Uiso 1 1 calc R U . . .
H10C H 0.787561 0.654715 0.771192 0.083 Uiso 1 1 calc R U . . .
C11 C 0.0248(6) 0.55903(13) 0.0874(4) 0.0448(11) Uani 1 1 d . . . . .
C12 C -0.0137(5) 0.53546(13) 0.1845(4) 0.0392(10) Uani 1 1 d . . . . .
C13 C 0.1209(5) 0.51068(12) 0.2401(4) 0.0350(9) Uani 1 1 d . . . . .
C14 C 0.2434(5) 0.51887(12) 0.1798(4) 0.0371(10) Uani 1 1 d . . . . .
C15 C 0.1824(6) 0.54916(13) 0.0846(4) 0.0424(11) Uani 1 1 d . . . . .
C16 C 0.2599(8) 0.56304(18) -0.0181(5) 0.0696(17) Uani 1 1 d . . . . .
H16A H 0.368074 0.552367 0.001077 0.104 Uiso 1 1 calc R U . . .
H16B H 0.195986 0.553849 -0.102372 0.104 Uiso 1 1 calc R U . . .
H16C H 0.264619 0.591692 -0.018031 0.104 Uiso 1 1 calc R U . . .
C17 C 0.3988(6) 0.49554(15) 0.2006(6) 0.0567(14) Uani 1 1 d . . . . .
H17A H 0.461848 0.506942 0.148796 0.085 Uiso 1 1 calc R U . . .
H17B H 0.460329 0.496561 0.291109 0.085 Uiso 1 1 calc R U . . .
H17C H 0.373436 0.468257 0.175101 0.085 Uiso 1 1 calc R U . . .
C18 C 0.1283(7) 0.47832(13) 0.3391(5) 0.0534(13) Uani 1 1 d . . . . .
H18A H 0.233400 0.465782 0.361484 0.080 Uiso 1 1 calc R U . . .
H18B H 0.110602 0.489764 0.416028 0.080 Uiso 1 1 calc R U . . .
H18C H 0.045589 0.458767 0.303107 0.080 Uiso 1 1 calc R U . . .
C19 C -0.1755(6) 0.53382(18) 0.2129(6) 0.0652(16) Uani 1 1 d . . . . .
H19A H -0.246679 0.553847 0.162480 0.098 Uiso 1 1 calc R U . . .
H19B H -0.223400 0.507915 0.190204 0.098 Uiso 1 1 calc R U . . .
H19C H -0.159560 0.538653 0.304096 0.098 Uiso 1 1 calc R U . . .
C20 C -0.0878(8) 0.58763(18) -0.0042(6) 0.0774(19) Uani 1 1 d . . . . .
H20A H -0.188458 0.589362 0.017413 0.116 Uiso 1 1 calc R U . . .
H20B H -0.037975 0.613548 0.003678 0.116 Uiso 1 1 calc R U . . .
H20C H -0.108722 0.578239 -0.092243 0.116 Uiso 1 1 calc R U . . .
B1 B 0.2487(5) 0.64279(13) 0.3708(4) 0.0300(10) Uani 1 1 d . . . . .
B2 B 0.0362(6) 0.64025(17) 0.2917(5) 0.0427(12) Uani 1 1 d . . . . .
B3 B 0.1075(7) 0.67608(17) 0.4092(6) 0.0452(13) Uani 1 1 d . . . . .
B4 B 0.4097(6) 0.67404(14) 0.3621(5) 0.0346(10) Uani 1 1 d . . . . .
B5 B 0.3338(6) 0.63704(14) 0.2406(5) 0.0359(11) Uani 1 1 d . . . . .
B6 B 0.5467(6) 0.64499(16) 0.3054(5) 0.0410(12) Uani 1 1 d . . . . .
B7 B 0.5910(6) 0.65548(15) 0.4759(5) 0.0349(10) Uani 1 1 d . . . . .
B8 B 0.4681(6) 0.59525(15) 0.2789(5) 0.0358(11) Uani 1 1 d . . . . .
B9 B 0.6336(6) 0.60749(15) 0.4205(5) 0.0389(11) Uani 1 1 d . . . . .
B10 B 0.5532(6) 0.61152(14) 0.5553(5) 0.0337(10) Uani 1 1 d . . . . .
B11 B 0.4770(6) 0.57402(14) 0.4328(5) 0.0342(10) Uani 1 1 d . . . . .
B12 B 0.3415(5) 0.60166(13) 0.4963(4) 0.0299(10) Uani 1 1 d . . . . .
B13 B 0.2822(7) 0.59956(17) 0.6412(5) 0.0434(12) Uani 1 1 d . . . . .
B14 B 0.2106(7) 0.56381(16) 0.5236(5) 0.0413(12) Uani 1 1 d . . . . .
H1 H 0.618(5) 0.6597(12) 0.248(4) 0.039(11) Uiso 1 1 d . . . . .
H2 H 0.694(5) 0.6741(13) 0.523(4) 0.042(12) Uiso 1 1 d . . . . .
H3 H 0.750(5) 0.5972(12) 0.437(4) 0.038(11) Uiso 1 1 d . . . . .
H4 H 0.638(5) 0.6031(12) 0.656(4) 0.036(11) Uiso 1 1 d . . . . .
H5 H 0.502(5) 0.5430(12) 0.456(4) 0.031(10) Uiso 1 1 d . . . . .
H6 H 0.493(5) 0.5771(12) 0.204(4) 0.037(11) Uiso 1 1 d . . . . .
H7 H 0.360(6) 0.5860(14) 0.729(5) 0.050(13) Uiso 1 1 d . . . . .
H8 H 0.249(5) 0.5344(13) 0.557(4) 0.039(11) Uiso 1 1 d . . . . .
H9 H -0.013(6) 0.6544(14) 0.197(5) 0.055(14) Uiso 1 1 d . . . . .
H10 H 0.153(7) 0.5821(15) 0.604(5) 0.068(16) Uiso 1 1 d . . . . .
H11 H -0.019(6) 0.6551(15) 0.377(5) 0.061(15) Uiso 1 1 d . . . . .
H12 H 0.274(5) 0.6471(12) 0.149(4) 0.032(10) Uiso 1 1 d . . . . .
H13 H 0.394(5) 0.7056(13) 0.337(4) 0.035(11) Uiso 1 1 d . . . . .
H14 H 0.085(6) 0.7050(15) 0.371(5) 0.056(14) Uiso 1 1 d . . . . .
H15 H -0.003(5) 0.6062(14) 0.292(4) 0.048(13) Uiso 1 1 d . . . . .
H16 H 0.109(6) 0.5638(14) 0.439(5) 0.052(13) Uiso 1 1 d . . . . .
H17 H 0.243(6) 0.6293(15) 0.655(5) 0.053(14) Uiso 1 1 d . . . . .
H18 H 0.142(6) 0.6750(14) 0.525(5) 0.051(13) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 B12 2.300(4) . ?
Ti1 B1 2.309(5) . ?
Ti1 C12 2.347(4) . ?
Ti1 C11 2.364(4) . ?
Ti1 C13 2.382(4) . ?
Ti1 C15 2.403(4) . ?
Ti1 C14 2.418(4) . ?
Ti1 B11 2.422(5) . ?
Ti1 B8 2.426(5) . ?
Ti1 B5 2.429(5) . ?
Ti1 B14 2.490(5) . ?
Ti1 B2 2.500(5) . ?
Ti1 H15 1.97(4) . ?
Ti1 H16 1.99(5) . ?
Ti2 B12 2.292(5) . ?
Ti2 B1 2.299(5) . ?
Ti2 C1 2.350(4) . ?
Ti2 C2 2.366(4) . ?
Ti2 C3 2.389(4) . ?
Ti2 C5 2.395(4) . ?
Ti2 C4 2.406(4) . ?
Ti2 B10 2.422(5) . ?
Ti2 B7 2.435(5) . ?
Ti2 B4 2.437(5) . ?
Ti2 B13 2.502(5) . ?
Ti2 B3 2.503(6) . ?
Ti2 H17 1.99(5) . ?
Ti2 H18 1.94(5) . ?
C1 C5 1.415(7) . ?
C1 C2 1.416(7) . ?
C1 C7 1.511(6) . ?
C2 C3 1.409(7) . ?
C2 C8 1.506(7) . ?
C3 C4 1.419(6) . ?
C3 C9 1.503(6) . ?
C4 C5 1.409(6) . ?
C4 C10 1.498(6) . ?
C5 C6 1.508(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C15 1.402(7) . ?
C11 C12 1.419(7) . ?
C11 C20 1.503(7) . ?
C12 C13 1.406(6) . ?
C12 C19 1.508(6) . ?
C13 C14 1.412(6) . ?
C13 C18 1.505(6) . ?
C14 C15 1.425(6) . ?
C14 C17 1.506(6) . ?
C15 C16 1.516(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
B1 B4 1.757(6) . ?
B1 B5 1.765(6) . ?
B1 B2 1.776(7) . ?
B1 B3 1.781(7) . ?
B1 B12 1.926(6) . ?
B2 B3 1.717(8) . ?
B2 H9 1.09(5) . ?
B2 H11 1.25(5) . ?
B2 H15 1.19(5) . ?
B3 H11 1.26(5) . ?
B3 H14 1.05(5) . ?
B3 H18 1.19(5) . ?
B4 B6 1.766(7) . ?
B4 B5 1.778(7) . ?
B4 B7 1.785(7) . ?
B4 H13 1.09(4) . ?
B5 B6 1.776(7) . ?
B5 B8 1.783(7) . ?
B5 H12 1.02(4) . ?
B6 B9 1.765(8) . ?
B6 B8 1.788(7) . ?
B6 B7 1.789(7) . ?
B6 H1 1.11(4) . ?
B7 B10 1.776(7) . ?
B7 B9 1.787(7) . ?
B7 H2 1.08(4) . ?
B8 B11 1.777(7) . ?
B8 B9 1.797(7) . ?
B8 H6 1.07(4) . ?
B9 B10 1.779(7) . ?
B9 B11 1.785(7) . ?
B9 H3 1.03(4) . ?
B10 B12 1.772(6) . ?
B10 B11 1.796(7) . ?
B10 H4 1.15(4) . ?
B11 B12 1.770(6) . ?
B11 H5 1.07(4) . ?
B12 B13 1.772(6) . ?
B12 B14 1.774(7) . ?
B13 B14 1.716(8) . ?
B13 H7 1.08(5) . ?
B13 H10 1.22(5) . ?
B13 H17 1.07(5) . ?
B14 H8 1.06(4) . ?
B14 H10 1.27(5) . ?
B14 H16 1.06(5) . ?

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
B12 Ti1 B1 49.42(15) . . ?
B12 Ti1 C12 143.05(16) . . ?
B1 Ti1 C12 141.73(16) . . ?
B12 Ti1 C11 172.77(17) . . ?
B1 Ti1 C11 126.23(16) . . ?
C12 Ti1 C11 35.05(16) . . ?
B12 Ti1 C13 125.74(15) . . ?
B1 Ti1 C13 169.82(15) . . ?
C12 Ti1 C13 34.58(15) . . ?
C11 Ti1 C13 57.36(15) . . ?
B12 Ti1 C15 152.72(16) . . ?
B1 Ti1 C15 132.01(15) . . ?
C12 Ti1 C15 57.60(15) . . ?
C11 Ti1 C15 34.18(16) . . ?
C13 Ti1 C15 57.07(14) . . ?
B12 Ti1 C14 129.59(16) . . ?
B1 Ti1 C14 155.67(15) . . ?
C12 Ti1 C14 57.44(14) . . ?
C11 Ti1 C14 57.10(15) . . ?
C13 Ti1 C14 34.21(14) . . ?
C15 Ti1 C14 34.39(15) . . ?
B12 Ti1 B11 43.94(16) . . ?
B1 Ti1 B11 77.75(16) . . ?
C12 Ti1 B11 138.96(16) . . ?
C11 Ti1 B11 143.26(16) . . ?
C13 Ti1 B11 104.46(15) . . ?
C15 Ti1 B11 109.35(16) . . ?
C14 Ti1 B11 89.49(15) . . ?
B12 Ti1 B8 74.18(16) . . ?
B1 Ti1 B8 74.05(16) . . ?
C12 Ti1 B8 136.82(16) . . ?
C11 Ti1 B8 111.11(17) . . ?
C13 Ti1 B8 114.49(16) . . ?
C15 Ti1 B8 80.56(16) . . ?
C14 Ti1 B8 82.46(15) . . ?
B11 Ti1 B8 43.01(16) . . ?
B12 Ti1 B5 77.68(16) . . ?
B1 Ti1 B5 43.64(15) . . ?
C12 Ti1 B5 137.18(17) . . ?
C11 Ti1 B5 102.65(16) . . ?
C13 Ti1 B5 146.50(15) . . ?
C15 Ti1 B5 90.92(15) . . ?
C14 Ti1 B5 113.22(15) . . ?
B11 Ti1 B5 75.03(17) . . ?
B8 Ti1 B5 43.09(17) . . ?
B12 Ti1 B14 43.25(16) . . ?
B1 Ti1 B14 82.81(16) . . ?
C12 Ti1 B14 99.96(17) . . ?
C11 Ti1 B14 134.63(17) . . ?
C13 Ti1 B14 88.78(16) . . ?
C15 Ti1 B14 144.82(17) . . ?
C14 Ti1 B14 111.82(17) . . ?
B11 Ti1 B14 68.24(17) . . ?
B8 Ti1 B14 110.21(17) . . ?
B5 Ti1 B14 120.26(17) . . ?
B12 Ti1 B2 82.28(17) . . ?
B1 Ti1 B2 43.12(16) . . ?
C12 Ti1 B2 98.64(16) . . ?
C11 Ti1 B2 91.11(17) . . ?
C13 Ti1 B2 131.96(16) . . ?
C15 Ti1 B2 116.69(17) . . ?
C14 Ti1 B2 148.12(17) . . ?
B11 Ti1 B2 120.11(17) . . ?
B8 Ti1 B2 110.30(18) . . ?
B5 Ti1 B2 68.30(18) . . ?
B14 Ti1 B2 91.59(19) . . ?
B12 Ti1 H15 93.8(13) . . ?
B1 Ti1 H15 68.2(13) . . ?
C12 Ti1 H15 74.3(13) . . ?
C11 Ti1 H15 78.9(13) . . ?
C13 Ti1 H15 105.2(14) . . ?
C15 Ti1 H15 112.0(13) . . ?
C14 Ti1 H15 130.9(13) . . ?
B11 Ti1 H15 137.6(13) . . ?
B8 Ti1 H15 138.1(14) . . ?
B5 Ti1 H15 95.4(14) . . ?
B14 Ti1 H15 82.8(13) . . ?
B2 Ti1 H15 27.8(13) . . ?
B12 Ti1 H16 64.2(14) . . ?
B1 Ti1 H16 91.1(14) . . ?
C12 Ti1 H16 79.3(14) . . ?
C11 Ti1 H16 112.2(14) . . ?
C13 Ti1 H16 79.0(14) . . ?
C15 Ti1 H16 134.2(14) . . ?
C14 Ti1 H16 110.3(13) . . ?
B11 Ti1 H16 92.4(14) . . ?
B8 Ti1 H16 134.6(14) . . ?
B5 Ti1 H16 134.3(14) . . ?
B14 Ti1 H16 24.4(14) . . ?
B2 Ti1 H16 82.0(14) . . ?
H15 Ti1 H16 64.7(19) . . ?
B12 Ti2 B1 49.62(15) . . ?
B12 Ti2 C1 139.52(17) . . ?
B1 Ti2 C1 145.16(17) . . ?
B12 Ti2 C2 170.32(17) . . ?
B1 Ti2 C2 128.26(16) . . ?
C1 Ti2 C2 34.96(17) . . ?
B12 Ti2 C3 155.18(16) . . ?
B1 Ti2 C3 131.59(15) . . ?
C1 Ti2 C3 57.65(15) . . ?
C2 Ti2 C3 34.48(16) . . ?
B12 Ti2 C5 123.43(16) . . ?
B1 Ti2 C5 171.29(15) . . ?
C1 Ti2 C5 34.68(17) . . ?
C2 Ti2 C5 57.47(16) . . ?
C3 Ti2 C5 57.08(15) . . ?
B12 Ti2 C4 129.71(16) . . ?
B1 Ti2 C4 152.91(16) . . ?
C1 Ti2 C4 57.49(15) . . ?
C2 Ti2 C4 57.36(16) . . ?
C3 Ti2 C4 34.43(15) . . ?
C5 Ti2 C4 34.15(14) . . ?
B12 Ti2 B10 44.06(16) . . ?
B1 Ti2 B10 77.93(16) . . ?
C1 Ti2 B10 134.21(18) . . ?
C2 Ti2 B10 144.90(17) . . ?
C3 Ti2 B10 111.75(16) . . ?
C5 Ti2 B10 100.07(17) . . ?
C4 Ti2 B10 88.62(16) . . ?
B12 Ti2 B7 74.23(16) . . ?
B1 Ti2 B7 74.11(16) . . ?
C1 Ti2 B7 136.49(17) . . ?
C2 Ti2 B7 115.03(17) . . ?
C3 Ti2 B7 82.56(16) . . ?
C5 Ti2 B7 110.31(17) . . ?
C4 Ti2 B7 80.00(16) . . ?
B10 Ti2 B7 42.91(16) . . ?
B12 Ti2 B4 77.47(16) . . ?
B1 Ti2 B4 43.44(16) . . ?
C1 Ti2 B4 142.03(18) . . ?
C2 Ti2 B4 107.12(17) . . ?
C3 Ti2 B4 91.61(15) . . ?
C5 Ti2 B4 144.52(16) . . ?
C4 Ti2 B4 110.47(16) . . ?
B10 Ti2 B4 74.74(17) . . ?
B7 Ti2 B4 42.99(17) . . ?
B12 Ti2 B13 43.10(16) . . ?
B1 Ti2 B13 82.72(17) . . ?
C1 Ti2 B13 96.42(18) . . ?
C2 Ti2 B13 130.28(18) . . ?
C3 Ti2 B13 145.64(17) . . ?
C5 Ti2 B13 88.66(17) . . ?
C4 Ti2 B13 114.26(17) . . ?
B10 Ti2 B13 68.45(17) . . ?
B7 Ti2 B13 110.27(18) . . ?
B4 Ti2 B13 119.86(17) . . ?
B12 Ti2 B3 82.48(17) . . ?
B1 Ti2 B3 43.28(16) . . ?
C1 Ti2 B3 102.16(18) . . ?
C2 Ti2 B3 91.21(17) . . ?
C3 Ti2 B3 114.49(17) . . ?
C5 Ti2 B3 136.27(17) . . ?
C4 Ti2 B3 147.61(17) . . ?
B10 Ti2 B3 120.43(17) . . ?
B7 Ti2 B3 110.59(18) . . ?
B4 Ti2 B3 68.60(18) . . ?
B13 Ti2 B3 91.3(2) . . ?
B12 Ti2 H17 64.5(14) . . ?
B1 Ti2 H17 91.9(14) . . ?
C1 Ti2 H17 76.1(14) . . ?
C2 Ti2 H17 107.5(15) . . ?
C3 Ti2 H17 132.7(14) . . ?
C5 Ti2 H17 79.6(14) . . ?
C4 Ti2 H17 112.2(14) . . ?
B10 Ti2 H17 92.4(14) . . ?
B7 Ti2 H17 134.6(15) . . ?
B4 Ti2 H17 134.9(14) . . ?
B13 Ti2 H17 24.4(14) . . ?
B3 Ti2 H17 82.7(14) . . ?
B12 Ti2 H18 92.2(14) . . ?
B1 Ti2 H18 67.4(14) . . ?
C1 Ti2 H18 78.0(14) . . ?
C2 Ti2 H18 78.9(14) . . ?
C3 Ti2 H18 111.2(13) . . ?
C5 Ti2 H18 110.1(14) . . ?
C4 Ti2 H18 133.5(14) . . ?
B10 Ti2 H18 136.2(14) . . ?
B7 Ti2 H18 138.2(15) . . ?
B4 Ti2 H18 95.9(15) . . ?
B13 Ti2 H18 80.9(14) . . ?
B3 Ti2 H18 27.6(14) . . ?
H17 Ti2 H18 64(2) . . ?
C5 C1 C2 107.9(4) . . ?
C5 C1 C7 125.4(5) . . ?
C2 C1 C7 126.2(5) . . ?
C5 C1 Ti2 74.4(2) . . ?
C2 C1 Ti2 73.1(3) . . ?
C7 C1 Ti2 124.5(3) . . ?
C3 C2 C1 107.9(4) . . ?
C3 C2 C8 125.4(5) . . ?
C1 C2 C8 126.5(5) . . ?
C3 C2 Ti2 73.7(2) . . ?
C1 C2 Ti2 71.9(3) . . ?
C8 C2 Ti2 123.7(3) . . ?
C2 C3 C4 108.1(4) . . ?
C2 C3 C9 125.4(4) . . ?
C4 C3 C9 125.8(4) . . ?
C2 C3 Ti2 71.9(2) . . ?
C4 C3 Ti2 73.4(2) . . ?
C9 C3 Ti2 127.9(3) . . ?
C5 C4 C3 107.8(4) . . ?
C5 C4 C10 124.6(4) . . ?
C3 C4 C10 126.8(4) . . ?
C5 C4 Ti2 72.5(2) . . ?
C3 C4 Ti2 72.1(2) . . ?
C10 C4 Ti2 129.0(3) . . ?
C4 C5 C1 108.2(4) . . ?
C4 C5 C6 125.1(5) . . ?
C1 C5 C6 126.5(4) . . ?
C4 C5 Ti2 73.4(2) . . ?
C1 C5 Ti2 70.9(2) . . ?
C6 C5 Ti2 124.9(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 108.5(4) . . ?
C15 C11 C20 125.2(5) . . ?
C12 C11 C20 126.2(5) . . ?
C15 C11 Ti1 74.4(2) . . ?
C12 C11 Ti1 71.8(2) . . ?
C20 C11 Ti1 123.1(3) . . ?
C13 C12 C11 107.5(4) . . ?
C13 C12 C19 125.8(5) . . ?
C11 C12 C19 126.4(5) . . ?
C13 C12 Ti1 74.1(2) . . ?
C11 C12 Ti1 73.1(2) . . ?
C19 C12 Ti1 123.5(3) . . ?
C12 C13 C14 108.7(4) . . ?
C12 C13 C18 125.7(4) . . ?
C14 C13 C18 125.4(4) . . ?
C12 C13 Ti1 71.3(2) . . ?
C14 C13 Ti1 74.3(2) . . ?
C18 C13 Ti1 124.4(3) . . ?
C13 C14 C15 107.4(4) . . ?
C13 C14 C17 125.3(4) . . ?
C15 C14 C17 126.8(4) . . ?
C13 C14 Ti1 71.5(2) . . ?
C15 C14 Ti1 72.3(2) . . ?
C17 C14 Ti1 127.9(3) . . ?
C11 C15 C14 107.9(4) . . ?
C11 C15 C16 125.1(5) . . ?
C14 C15 C16 126.2(5) . . ?
C11 C15 Ti1 71.4(2) . . ?
C14 C15 Ti1 73.4(2) . . ?
C16 C15 Ti1 129.1(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C12 C19 H19A 109.5 . . ?
C12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C11 C20 H20A 109.5 . . ?
C11 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C11 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
B4 B1 B5 60.6(3) . . ?
B4 B1 B2 135.9(4) . . ?
B5 B1 B2 102.8(3) . . ?
B4 B1 B3 103.8(3) . . ?
B5 B1 B3 135.9(4) . . ?
B2 B1 B3 57.7(3) . . ?
B4 B1 B12 106.9(3) . . ?
B5 B1 B12 106.9(3) . . ?
B2 B1 B12 117.2(3) . . ?
B3 B1 B12 117.2(3) . . ?
B4 B1 Ti2 72.5(2) . . ?
B5 B1 Ti2 127.8(3) . . ?
B2 B1 Ti2 127.4(3) . . ?
B3 B1 Ti2 74.5(2) . . ?
B12 B1 Ti2 65.02(19) . . ?
B4 B1 Ti1 127.1(3) . . ?
B5 B1 Ti1 71.8(2) . . ?
B2 B1 Ti1 74.2(2) . . ?
B3 B1 Ti1 127.0(3) . . ?
B12 B1 Ti1 65.05(19) . . ?
Ti2 B1 Ti1 129.90(19) . . ?
B3 B2 B1 61.3(3) . . ?
B3 B2 Ti1 119.7(3) . . ?
B1 B2 Ti1 62.7(2) . . ?
B3 B2 H9 110(3) . . ?
B1 B2 H9 119(3) . . ?
Ti1 B2 H9 116(3) . . ?
B3 B2 H11 47(2) . . ?
B1 B2 H11 101(2) . . ?
Ti1 B2 H11 131(2) . . ?
H9 B2 H11 112(3) . . ?
B3 B2 H15 135(2) . . ?
B1 B2 H15 107(2) . . ?
Ti1 B2 H15 51(2) . . ?
H9 B2 H15 113(3) . . ?
H11 B2 H15 102(3) . . ?
B2 B3 B1 61.0(3) . . ?
B2 B3 Ti2 119.1(3) . . ?
B1 B3 Ti2 62.2(2) . . ?
B2 B3 H11 47(2) . . ?
B1 B3 H11 100(2) . . ?
Ti2 B3 H11 131(2) . . ?
B2 B3 H14 112(3) . . ?
B1 B3 H14 124(3) . . ?
Ti2 B3 H14 116(3) . . ?
H11 B3 H14 111(3) . . ?
B2 B3 H18 132(2) . . ?
B1 B3 H18 104(2) . . ?
Ti2 B3 H18 49(2) . . ?
H11 B3 H18 102(3) . . ?
H14 B3 H18 113(3) . . ?
B1 B4 B6 107.7(3) . . ?
B1 B4 B5 59.9(3) . . ?
B6 B4 B5 60.2(3) . . ?
B1 B4 B7 107.4(3) . . ?
B6 B4 B7 60.5(3) . . ?
B5 B4 B7 108.5(3) . . ?
B1 B4 Ti2 64.1(2) . . ?
B6 B4 Ti2 122.6(3) . . ?
B5 B4 Ti2 119.6(3) . . ?
B7 B4 Ti2 68.5(2) . . ?
B1 B4 H13 123(2) . . ?
B6 B4 H13 120(2) . . ?
B5 B4 H13 120(2) . . ?
B7 B4 H13 122(2) . . ?
Ti2 B4 H13 108(2) . . ?
B1 B5 B6 106.9(3) . . ?
B1 B5 B4 59.5(3) . . ?
B6 B5 B4 59.6(3) . . ?
B1 B5 B8 107.0(3) . . ?
B6 B5 B8 60.3(3) . . ?
B4 B5 B8 107.7(3) . . ?
B1 B5 Ti1 64.5(2) . . ?
B6 B5 Ti1 122.4(3) . . ?
B4 B5 Ti1 119.4(3) . . ?
B8 B5 Ti1 68.4(2) . . ?
B1 B5 H12 121(2) . . ?
B6 B5 H12 120(2) . . ?
B4 B5 H12 117(2) . . ?
B8 B5 H12 126(2) . . ?
Ti1 B5 H12 110(2) . . ?
B9 B6 B4 109.8(3) . . ?
B9 B6 B5 110.1(3) . . ?
B4 B6 B5 60.2(3) . . ?
B9 B6 B8 60.8(3) . . ?
B4 B6 B8 108.0(3) . . ?
B5 B6 B8 60.0(3) . . ?
B9 B6 B7 60.4(3) . . ?
B4 B6 B7 60.3(3) . . ?
B5 B6 B7 108.4(3) . . ?
B8 B6 B7 107.6(3) . . ?
B9 B6 H1 121(2) . . ?
B4 B6 H1 119(2) . . ?
B5 B6 H1 122(2) . . ?
B8 B6 H1 125(2) . . ?
B7 B6 H1 120(2) . . ?
B10 B7 B4 111.8(3) . . ?
B10 B7 B9 59.9(3) . . ?
B4 B7 B9 107.9(3) . . ?
B10 B7 B6 108.2(3) . . ?
B4 B7 B6 59.2(3) . . ?
B9 B7 B6 59.1(3) . . ?
B10 B7 Ti2 68.1(2) . . ?
B4 B7 Ti2 68.6(2) . . ?
B9 B7 Ti2 121.9(3) . . ?
B6 B7 Ti2 121.6(3) . . ?
B10 B7 H2 120(2) . . ?
B4 B7 H2 123(2) . . ?
B9 B7 H2 117(2) . . ?
B6 B7 H2 119(2) . . ?
Ti2 B7 H2 110(2) . . ?
B11 B8 B5 112.1(3) . . ?
B11 B8 B6 108.2(3) . . ?
B5 B8 B6 59.7(3) . . ?
B11 B8 B9 59.9(3) . . ?
B5 B8 B9 108.3(3) . . ?
B6 B8 B9 59.0(3) . . ?
B11 B8 Ti1 68.4(2) . . ?
B5 B8 Ti1 68.6(2) . . ?
B6 B8 Ti1 122.0(3) . . ?
B9 B8 Ti1 122.2(3) . . ?
B11 B8 H6 120(2) . . ?
B5 B8 H6 122(2) . . ?
B6 B8 H6 120(2) . . ?
B9 B8 H6 118(2) . . ?
Ti1 B8 H6 108(2) . . ?
B6 B9 B10 109.2(3) . . ?
B6 B9 B11 108.9(3) . . ?
B10 B9 B11 60.5(3) . . ?
B6 B9 B7 60.5(3) . . ?
B10 B9 B7 59.8(3) . . ?
B11 B9 B7 107.9(3) . . ?
B6 B9 B8 60.3(3) . . ?
B10 B9 B8 107.7(3) . . ?
B11 B9 B8 59.5(3) . . ?
B7 B9 B8 107.3(4) . . ?
B6 B9 H3 124(2) . . ?
B10 B9 H3 118(2) . . ?
B11 B9 H3 120(2) . . ?
B7 B9 H3 122(2) . . ?
B8 B9 H3 124(2) . . ?
B12 B10 B7 107.1(3) . . ?
B12 B10 B9 107.2(3) . . ?
B7 B10 B9 60.4(3) . . ?
B12 B10 B11 59.5(3) . . ?
B7 B10 B11 107.9(3) . . ?
B9 B10 B11 59.9(3) . . ?
B12 B10 Ti2 64.1(2) . . ?
B7 B10 Ti2 69.0(2) . . ?
B9 B10 Ti2 123.0(3) . . ?
B11 B10 Ti2 119.2(3) . . ?
B12 B10 H4 126(2) . . ?
B7 B10 H4 120(2) . . ?
B9 B10 H4 117(2) . . ?
B11 B10 H4 121(2) . . ?
Ti2 B10 H4 109(2) . . ?
B12 B11 B8 107.0(3) . . ?
B12 B11 B9 107.1(3) . . ?
B8 B11 B9 60.6(3) . . ?
B12 B11 B10 59.6(2) . . ?
B8 B11 B10 107.9(3) . . ?
B9 B11 B10 59.6(3) . . ?
B12 B11 Ti1 64.4(2) . . ?
B8 B11 Ti1 68.6(2) . . ?
B9 B11 Ti1 123.0(3) . . ?
B10 B11 Ti1 119.6(3) . . ?
B12 B11 H5 122(2) . . ?
B8 B11 H5 123(2) . . ?
B9 B11 H5 121(2) . . ?
B10 B11 H5 120(2) . . ?
Ti1 B11 H5 107(2) . . ?
B11 B12 B13 134.9(4) . . ?
B11 B12 B10 60.9(3) . . ?
B13 B12 B10 102.8(3) . . ?
B11 B12 B14 102.1(3) . . ?
B13 B12 B14 57.9(3) . . ?
B10 B12 B14 135.0(4) . . ?
B11 B12 B1 106.9(3) . . ?
B13 B12 B1 118.3(3) . . ?
B10 B12 B1 106.8(3) . . ?
B14 B12 B1 118.2(3) . . ?
B11 B12 Ti2 127.6(3) . . ?
B13 B12 Ti2 74.7(2) . . ?
B10 B12 Ti2 71.8(2) . . ?
B14 B12 Ti2 128.0(3) . . ?
B1 B12 Ti2 65.36(19) . . ?
B11 B12 Ti1 71.7(2) . . ?
B13 B12 Ti1 127.3(3) . . ?
B10 B12 Ti1 127.4(3) . . ?
B14 B12 Ti1 74.1(2) . . ?
B1 B12 Ti1 65.53(19) . . ?
Ti2 B12 Ti1 130.7(2) . . ?
B14 B13 B12 61.1(3) . . ?
B14 B13 Ti2 119.4(3) . . ?
B12 B13 Ti2 62.1(2) . . ?
B14 B13 H7 110(2) . . ?
B12 B13 H7 121(3) . . ?
Ti2 B13 H7 116(2) . . ?
B14 B13 H10 48(3) . . ?
B12 B13 H10 102(3) . . ?
Ti2 B13 H10 132(2) . . ?
H7 B13 H10 111(3) . . ?
B14 B13 H17 133(3) . . ?
B12 B13 H17 105(3) . . ?
Ti2 B13 H17 50(3) . . ?
H7 B13 H17 114(4) . . ?
H10 B13 H17 101(4) . . ?
B13 B14 B12 61.0(3) . . ?
B13 B14 Ti1 119.6(3) . . ?
B12 B14 Ti1 62.6(2) . . ?
B13 B14 H8 113(2) . . ?
B12 B14 H8 125(2) . . ?
Ti1 B14 H8 116(2) . . ?
B13 B14 H10 45(2) . . ?
B12 B14 H10 99(2) . . ?
Ti1 B14 H10 132(2) . . ?
H8 B14 H10 111(3) . . ?
B13 B14 H16 131(3) . . ?
B12 B14 H16 105(3) . . ?
Ti1 B14 H16 51(3) . . ?
H8 B14 H16 112(3) . . ?
H10 B14 H16 101(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.5(5) . . . . ?
C7 C1 C2 C3 173.9(5) . . . . ?
Ti2 C1 C2 C3 -65.4(3) . . . . ?
C5 C1 C2 C8 -174.2(5) . . . . ?
C7 C1 C2 C8 -1.8(8) . . . . ?
Ti2 C1 C2 C8 118.9(5) . . . . ?
C5 C1 C2 Ti2 66.8(3) . . . . ?
C7 C1 C2 Ti2 -120.8(5) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C8 C2 C3 C4 175.0(4) . . . . ?
Ti2 C2 C3 C4 -65.0(3) . . . . ?
C1 C2 C3 C9 -171.7(4) . . . . ?
C8 C2 C3 C9 4.0(7) . . . . ?
Ti2 C2 C3 C9 124.1(4) . . . . ?
C1 C2 C3 Ti2 64.2(3) . . . . ?
C8 C2 C3 Ti2 -120.0(5) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C9 C3 C4 C5 170.6(4) . . . . ?
Ti2 C3 C4 C5 -64.2(3) . . . . ?
C2 C3 C4 C10 -170.2(4) . . . . ?
C9 C3 C4 C10 0.7(7) . . . . ?
Ti2 C3 C4 C10 125.8(4) . . . . ?
C2 C3 C4 Ti2 63.9(3) . . . . ?
C9 C3 C4 Ti2 -125.2(4) . . . . ?
C3 C4 C5 C1 1.2(5) . . . . ?
C10 C4 C5 C1 171.4(4) . . . . ?
Ti2 C4 C5 C1 -62.8(3) . . . . ?
C3 C4 C5 C6 -174.7(4) . . . . ?
C10 C4 C5 C6 -4.5(7) . . . . ?
Ti2 C4 C5 C6 121.3(5) . . . . ?
C3 C4 C5 Ti2 64.0(3) . . . . ?
C10 C4 C5 Ti2 -125.8(4) . . . . ?
C2 C1 C5 C4 -1.6(5) . . . . ?
C7 C1 C5 C4 -174.1(5) . . . . ?
Ti2 C1 C5 C4 64.4(3) . . . . ?
C2 C1 C5 C6 174.2(5) . . . . ?
C7 C1 C5 C6 1.7(8) . . . . ?
Ti2 C1 C5 C6 -119.8(5) . . . . ?
C2 C1 C5 Ti2 -66.0(3) . . . . ?
C7 C1 C5 Ti2 121.5(5) . . . . ?
C15 C11 C12 C13 -0.7(5) . . . . ?
C20 C11 C12 C13 175.2(4) . . . . ?
Ti1 C11 C12 C13 -66.7(3) . . . . ?
C15 C11 C12 C19 -174.5(4) . . . . ?
C20 C11 C12 C19 1.4(7) . . . . ?
Ti1 C11 C12 C19 119.5(5) . . . . ?
C15 C11 C12 Ti1 65.9(3) . . . . ?
C20 C11 C12 Ti1 -118.2(5) . . . . ?
C11 C12 C13 C14 0.6(5) . . . . ?
C19 C12 C13 C14 174.5(4) . . . . ?
Ti1 C12 C13 C14 -65.4(3) . . . . ?
C11 C12 C13 C18 -174.5(4) . . . . ?
C19 C12 C13 C18 -0.7(7) . . . . ?
Ti1 C12 C13 C18 119.4(4) . . . . ?
C11 C12 C13 Ti1 66.0(3) . . . . ?
C19 C12 C13 Ti1 -120.1(5) . . . . ?
C12 C13 C14 C15 -0.3(5) . . . . ?
C18 C13 C14 C15 174.9(4) . . . . ?
Ti1 C13 C14 C15 -63.8(3) . . . . ?
C12 C13 C14 C17 -172.6(4) . . . . ?
C18 C13 C14 C17 2.6(7) . . . . ?
Ti1 C13 C14 C17 123.9(4) . . . . ?
C12 C13 C14 Ti1 63.5(3) . . . . ?
C18 C13 C14 Ti1 -121.3(4) . . . . ?
C12 C11 C15 C14 0.5(5) . . . . ?
C20 C11 C15 C14 -175.4(4) . . . . ?
Ti1 C11 C15 C14 64.7(3) . . . . ?
C12 C11 C15 C16 170.6(4) . . . . ?
C20 C11 C15 C16 -5.4(7) . . . . ?
Ti1 C11 C15 C16 -125.2(4) . . . . ?
C12 C11 C15 Ti1 -64.2(3) . . . . ?
C20 C11 C15 Ti1 119.9(5) . . . . ?
C13 C14 C15 C11 -0.1(5) . . . . ?
C17 C14 C15 C11 172.0(4) . . . . ?
Ti1 C14 C15 C11 -63.5(3) . . . . ?
C13 C14 C15 C16 -170.0(4) . . . . ?
C17 C14 C15 C16 2.1(7) . . . . ?
Ti1 C14 C15 C16 126.7(5) . . . . ?
C13 C14 C15 Ti1 63.3(3) . . . . ?
C17 C14 C15 Ti1 -124.5(4) . . . . ?
B4 B1 B2 B3 -75.8(5) . . . . ?
B5 B1 B2 B3 -136.6(4) . . . . ?
B12 B1 B2 B3 106.5(4) . . . . ?
Ti2 B1 B2 B3 28.3(4) . . . . ?
Ti1 B1 B2 B3 156.8(3) . . . . ?
B4 B1 B2 Ti1 127.4(5) . . . . ?
B5 B1 B2 Ti1 66.6(2) . . . . ?
B3 B1 B2 Ti1 -156.8(3) . . . . ?
B12 B1 B2 Ti1 -50.3(3) . . . . ?
Ti2 B1 B2 Ti1 -128.5(3) . . . . ?
Ti1 B2 B3 B1 23.8(3) . . . . ?
B1 B2 B3 Ti2 -23.3(3) . . . . ?
Ti1 B2 B3 Ti2 0.5(5) . . . . ?
B4 B1 B3 B2 136.0(4) . . . . ?
B5 B1 B3 B2 74.1(5) . . . . ?
B12 B1 B3 B2 -106.5(4) . . . . ?
Ti2 B1 B3 B2 -157.0(3) . . . . ?
Ti1 B1 B3 B2 -28.4(4) . . . . ?
B4 B1 B3 Ti2 -67.0(2) . . . . ?
B5 B1 B3 Ti2 -128.9(5) . . . . ?
B2 B1 B3 Ti2 157.0(3) . . . . ?
B12 B1 B3 Ti2 50.6(3) . . . . ?
Ti1 B1 B3 Ti2 128.6(3) . . . . ?
B5 B1 B4 B6 -38.0(3) . . . . ?
B2 B1 B4 B6 -115.6(5) . . . . ?
B3 B1 B4 B6 -173.2(3) . . . . ?
B12 B1 B4 B6 62.3(4) . . . . ?
Ti2 B1 B4 B6 118.3(3) . . . . ?
Ti1 B1 B4 B6 -8.9(5) . . . . ?
B2 B1 B4 B5 -77.6(5) . . . . ?
B3 B1 B4 B5 -135.2(4) . . . . ?
B12 B1 B4 B5 100.3(3) . . . . ?
Ti2 B1 B4 B5 156.3(3) . . . . ?
Ti1 B1 B4 B5 29.1(3) . . . . ?
B5 B1 B4 B7 -101.7(4) . . . . ?
B2 B1 B4 B7 -179.4(4) . . . . ?
B3 B1 B4 B7 123.0(4) . . . . ?
B12 B1 B4 B7 -1.5(4) . . . . ?
Ti2 B1 B4 B7 54.5(3) . . . . ?
Ti1 B1 B4 B7 -72.6(4) . . . . ?
B5 B1 B4 Ti2 -156.3(3) . . . . ?
B2 B1 B4 Ti2 126.1(5) . . . . ?
B3 B1 B4 Ti2 68.5(3) . . . . ?
B12 B1 B4 Ti2 -56.0(2) . . . . ?
Ti1 B1 B4 Ti2 -127.2(3) . . . . ?
B4 B1 B5 B6 37.5(3) . . . . ?
B2 B1 B5 B6 173.3(3) . . . . ?
B3 B1 B5 B6 116.7(5) . . . . ?
B12 B1 B5 B6 -62.7(4) . . . . ?
Ti2 B1 B5 B6 8.5(5) . . . . ?
Ti1 B1 B5 B6 -118.4(3) . . . . ?
B2 B1 B5 B4 135.8(4) . . . . ?
B3 B1 B5 B4 79.2(5) . . . . ?
B12 B1 B5 B4 -100.2(3) . . . . ?
Ti2 B1 B5 B4 -29.0(3) . . . . ?
Ti1 B1 B5 B4 -155.9(3) . . . . ?
B4 B1 B5 B8 100.9(4) . . . . ?
B2 B1 B5 B8 -123.4(4) . . . . ?
B3 B1 B5 B8 -179.9(4) . . . . ?
B12 B1 B5 B8 0.6(4) . . . . ?
Ti2 B1 B5 B8 71.8(4) . . . . ?
Ti1 B1 B5 B8 -55.0(3) . . . . ?
B4 B1 B5 Ti1 155.9(3) . . . . ?
B2 B1 B5 Ti1 -68.4(3) . . . . ?
B3 B1 B5 Ti1 -124.9(5) . . . . ?
B12 B1 B5 Ti1 55.7(2) . . . . ?
Ti2 B1 B5 Ti1 126.9(3) . . . . ?
B6 B4 B5 B1 137.5(3) . . . . ?
B7 B4 B5 B1 99.8(3) . . . . ?
Ti2 B4 B5 B1 24.6(3) . . . . ?
B1 B4 B5 B6 -137.5(3) . . . . ?
B7 B4 B5 B6 -37.7(3) . . . . ?
Ti2 B4 B5 B6 -112.9(4) . . . . ?
B1 B4 B5 B8 -99.7(3) . . . . ?
B6 B4 B5 B8 37.8(3) . . . . ?
B7 B4 B5 B8 0.1(4) . . . . ?
Ti2 B4 B5 B8 -75.1(4) . . . . ?
B1 B4 B5 Ti1 -25.1(3) . . . . ?
B6 B4 B5 Ti1 112.4(4) . . . . ?
B7 B4 B5 Ti1 74.7(4) . . . . ?
Ti2 B4 B5 Ti1 -0.5(5) . . . . ?
B1 B4 B6 B9 -64.5(4) . . . . ?
B5 B4 B6 B9 -102.4(4) . . . . ?
B7 B4 B6 B9 35.8(3) . . . . ?
Ti2 B4 B6 B9 5.6(5) . . . . ?
B1 B4 B6 B5 37.8(3) . . . . ?
B7 B4 B6 B5 138.2(3) . . . . ?
Ti2 B4 B6 B5 107.9(3) . . . . ?
B1 B4 B6 B8 0.1(5) . . . . ?
B5 B4 B6 B8 -37.8(3) . . . . ?
B7 B4 B6 B8 100.4(4) . . . . ?
Ti2 B4 B6 B8 70.2(4) . . . . ?
B1 B4 B6 B7 -100.4(3) . . . . ?
B5 B4 B6 B7 -138.2(3) . . . . ?
Ti2 B4 B6 B7 -30.3(3) . . . . ?
B1 B5 B6 B9 64.5(4) . . . . ?
B4 B5 B6 B9 102.0(4) . . . . ?
B8 B5 B6 B9 -35.8(3) . . . . ?
Ti1 B5 B6 B9 -5.7(5) . . . . ?
B1 B5 B6 B4 -37.5(3) . . . . ?
B8 B5 B6 B4 -137.8(3) . . . . ?
Ti1 B5 B6 B4 -107.6(3) . . . . ?
B1 B5 B6 B8 100.3(3) . . . . ?
B4 B5 B6 B8 137.8(3) . . . . ?
Ti1 B5 B6 B8 30.2(3) . . . . ?
B1 B5 B6 B7 0.2(5) . . . . ?
B4 B5 B6 B7 37.6(3) . . . . ?
B8 B5 B6 B7 -100.2(4) . . . . ?
Ti1 B5 B6 B7 -70.0(4) . . . . ?
B1 B4 B7 B10 2.0(4) . . . . ?
B6 B4 B7 B10 -98.8(4) . . . . ?
B5 B4 B7 B10 -61.3(4) . . . . ?
Ti2 B4 B7 B10 54.0(3) . . . . ?
B1 B4 B7 B9 66.0(4) . . . . ?
B6 B4 B7 B9 -34.9(3) . . . . ?
B5 B4 B7 B9 2.7(4) . . . . ?
Ti2 B4 B7 B9 118.0(3) . . . . ?
B1 B4 B7 B6 100.9(4) . . . . ?
B5 B4 B7 B6 37.6(3) . . . . ?
Ti2 B4 B7 B6 152.9(3) . . . . ?
B1 B4 B7 Ti2 -52.0(3) . . . . ?
B6 B4 B7 Ti2 -152.9(3) . . . . ?
B5 B4 B7 Ti2 -115.3(3) . . . . ?
B9 B6 B7 B10 -35.7(3) . . . . ?
B4 B6 B7 B10 105.0(4) . . . . ?
B5 B6 B7 B10 67.4(4) . . . . ?
B8 B6 B7 B10 3.9(4) . . . . ?
B9 B6 B7 B4 -140.7(3) . . . . ?
B5 B6 B7 B4 -37.6(3) . . . . ?
B8 B6 B7 B4 -101.1(4) . . . . ?
B4 B6 B7 B9 140.7(3) . . . . ?
B5 B6 B7 B9 103.1(4) . . . . ?
B8 B6 B7 B9 39.6(3) . . . . ?
B9 B6 B7 Ti2 -110.8(3) . . . . ?
B4 B6 B7 Ti2 29.9(3) . . . . ?
B5 B6 B7 Ti2 -7.7(5) . . . . ?
B8 B6 B7 Ti2 -71.2(4) . . . . ?
B1 B5 B8 B11 -1.3(5) . . . . ?
B6 B5 B8 B11 98.8(4) . . . . ?
B4 B5 B8 B11 61.4(4) . . . . ?
Ti1 B5 B8 B11 -54.0(3) . . . . ?
B1 B5 B8 B6 -100.1(4) . . . . ?
B4 B5 B8 B6 -37.5(3) . . . . ?
Ti1 B5 B8 B6 -152.8(3) . . . . ?
B1 B5 B8 B9 -65.5(4) . . . . ?
B6 B5 B8 B9 34.6(3) . . . . ?
B4 B5 B8 B9 -2.8(4) . . . . ?
Ti1 B5 B8 B9 -118.2(3) . . . . ?
B1 B5 B8 Ti1 52.7(3) . . . . ?
B6 B5 B8 Ti1 152.8(3) . . . . ?
B4 B5 B8 Ti1 115.4(3) . . . . ?
B9 B6 B8 B11 35.5(3) . . . . ?
B4 B6 B8 B11 -67.6(4) . . . . ?
B5 B6 B8 B11 -105.5(4) . . . . ?
B7 B6 B8 B11 -4.0(4) . . . . ?
B9 B6 B8 B5 141.0(3) . . . . ?
B4 B6 B8 B5 37.8(3) . . . . ?
B7 B6 B8 B5 101.5(4) . . . . ?
B4 B6 B8 B9 -103.1(4) . . . . ?
B5 B6 B8 B9 -141.0(3) . . . . ?
B7 B6 B8 B9 -39.4(3) . . . . ?
B9 B6 B8 Ti1 110.9(4) . . . . ?
B4 B6 B8 Ti1 7.8(5) . . . . ?
B5 B6 B8 Ti1 -30.1(3) . . . . ?
B7 B6 B8 Ti1 71.5(4) . . . . ?
B4 B6 B9 B10 0.1(5) . . . . ?
B5 B6 B9 B10 -64.4(4) . . . . ?
B8 B6 B9 B10 -99.9(4) . . . . ?
B7 B6 B9 B10 35.9(3) . . . . ?
B4 B6 B9 B11 64.6(4) . . . . ?
B5 B6 B9 B11 0.0(5) . . . . ?
B8 B6 B9 B11 -35.5(3) . . . . ?
B7 B6 B9 B11 100.4(4) . . . . ?
B4 B6 B9 B7 -35.8(3) . . . . ?
B5 B6 B9 B7 -100.3(4) . . . . ?
B8 B6 B9 B7 -135.9(3) . . . . ?
B4 B6 B9 B8 100.1(4) . . . . ?
B5 B6 B9 B8 35.5(3) . . . . ?
B7 B6 B9 B8 135.9(3) . . . . ?
B10 B7 B9 B6 140.1(3) . . . . ?
B4 B7 B9 B6 34.9(3) . . . . ?
Ti2 B7 B9 B6 110.3(4) . . . . ?
B4 B7 B9 B10 -105.2(3) . . . . ?
B6 B7 B9 B10 -140.1(3) . . . . ?
Ti2 B7 B9 B10 -29.8(3) . . . . ?
B10 B7 B9 B11 38.1(3) . . . . ?
B4 B7 B9 B11 -67.2(4) . . . . ?
B6 B7 B9 B11 -102.0(4) . . . . ?
Ti2 B7 B9 B11 8.3(5) . . . . ?
B10 B7 B9 B8 100.8(4) . . . . ?
B4 B7 B9 B8 -4.4(4) . . . . ?
B6 B7 B9 B8 -39.3(3) . . . . ?
Ti2 B7 B9 B8 71.0(4) . . . . ?
B11 B8 B9 B6 -140.4(3) . . . . ?
B5 B8 B9 B6 -34.9(3) . . . . ?
Ti1 B8 B9 B6 -110.6(4) . . . . ?
B11 B8 B9 B10 -38.0(3) . . . . ?
B5 B8 B9 B10 67.5(4) . . . . ?
B6 B8 B9 B10 102.4(4) . . . . ?
Ti1 B8 B9 B10 -8.2(5) . . . . ?
B5 B8 B9 B11 105.5(4) . . . . ?
B6 B8 B9 B11 140.4(3) . . . . ?
Ti1 B8 B9 B11 29.8(3) . . . . ?
B11 B8 B9 B7 -101.0(3) . . . . ?
B5 B8 B9 B7 4.5(4) . . . . ?
B6 B8 B9 B7 39.4(3) . . . . ?
Ti1 B8 B9 B7 -71.2(4) . . . . ?
B4 B7 B10 B12 -1.7(4) . . . . ?
B9 B7 B10 B12 -100.4(4) . . . . ?
B6 B7 B10 B12 -65.0(4) . . . . ?
Ti2 B7 B10 B12 52.5(3) . . . . ?
B4 B7 B10 B9 98.7(4) . . . . ?
B6 B7 B10 B9 35.4(3) . . . . ?
Ti2 B7 B10 B9 153.0(3) . . . . ?
B4 B7 B10 B11 61.0(4) . . . . ?
B9 B7 B10 B11 -37.8(3) . . . . ?
B6 B7 B10 B11 -2.4(4) . . . . ?
Ti2 B7 B10 B11 115.2(3) . . . . ?
B4 B7 B10 Ti2 -54.2(3) . . . . ?
B9 B7 B10 Ti2 -153.0(3) . . . . ?
B6 B7 B10 Ti2 -117.6(3) . . . . ?
B6 B9 B10 B12 64.1(4) . . . . ?
B11 B9 B10 B12 -37.4(3) . . . . ?
B7 B9 B10 B12 100.3(4) . . . . ?
B8 B9 B10 B12 0.2(4) . . . . ?
B6 B9 B10 B7 -36.2(3) . . . . ?
B11 B9 B10 B7 -137.6(4) . . . . ?
B8 B9 B10 B7 -100.1(4) . . . . ?
B6 B9 B10 B11 101.4(4) . . . . ?
B7 B9 B10 B11 137.6(4) . . . . ?
B8 B9 B10 B11 37.5(3) . . . . ?
B6 B9 B10 Ti2 -5.8(5) . . . . ?
B11 B9 B10 Ti2 -107.2(3) . . . . ?
B7 B9 B10 Ti2 30.4(3) . . . . ?
B8 B9 B10 Ti2 -69.7(4) . . . . ?
B5 B8 B11 B12 1.4(5) . . . . ?
B6 B8 B11 B12 65.3(4) . . . . ?
B9 B8 B11 B12 100.4(4) . . . . ?
Ti1 B8 B11 B12 -52.7(3) . . . . ?
B5 B8 B11 B9 -99.0(4) . . . . ?
B6 B8 B11 B9 -35.1(3) . . . . ?
Ti1 B8 B11 B9 -153.1(3) . . . . ?
B5 B8 B11 B10 -61.4(4) . . . . ?
B6 B8 B11 B10 2.5(4) . . . . ?
B9 B8 B11 B10 37.6(3) . . . . ?
Ti1 B8 B11 B10 -115.5(3) . . . . ?
B5 B8 B11 Ti1 54.1(3) . . . . ?
B6 B8 B11 Ti1 118.0(3) . . . . ?
B9 B8 B11 Ti1 153.1(3) . . . . ?
B6 B9 B11 B12 -64.5(4) . . . . ?
B10 B9 B11 B12 37.4(3) . . . . ?
B7 B9 B11 B12 -0.3(5) . . . . ?
B8 B9 B11 B12 -100.3(4) . . . . ?
B6 B9 B11 B8 35.8(3) . . . . ?
B10 B9 B11 B8 137.7(4) . . . . ?
B7 B9 B11 B8 99.9(4) . . . . ?
B6 B9 B11 B10 -101.9(4) . . . . ?
B7 B9 B11 B10 -37.7(3) . . . . ?
B8 B9 B11 B10 -137.7(4) . . . . ?
B6 B9 B11 Ti1 5.7(5) . . . . ?
B10 B9 B11 Ti1 107.5(3) . . . . ?
B7 B9 B11 Ti1 69.8(4) . . . . ?
B8 B9 B11 Ti1 -30.1(3) . . . . ?
B7 B10 B11 B12 -99.7(3) . . . . ?
B9 B10 B11 B12 -137.7(4) . . . . ?
Ti2 B10 B11 B12 -24.3(3) . . . . ?
B12 B10 B11 B8 99.6(3) . . . . ?
B7 B10 B11 B8 -0.1(4) . . . . ?
B9 B10 B11 B8 -38.1(3) . . . . ?
Ti2 B10 B11 B8 75.3(4) . . . . ?
B12 B10 B11 B9 137.7(4) . . . . ?
B7 B10 B11 B9 38.0(3) . . . . ?
Ti2 B10 B11 B9 113.4(3) . . . . ?
B12 B10 B11 Ti1 24.6(3) . . . . ?
B7 B10 B11 Ti1 -75.2(4) . . . . ?
B9 B10 B11 Ti1 -113.1(3) . . . . ?
Ti2 B10 B11 Ti1 0.3(4) . . . . ?
B8 B11 B12 B13 -179.8(4) . . . . ?
B9 B11 B12 B13 -116.1(5) . . . . ?
B10 B11 B12 B13 -78.7(5) . . . . ?
Ti1 B11 B12 B13 124.9(5) . . . . ?
B8 B11 B12 B10 -101.1(4) . . . . ?
B9 B11 B12 B10 -37.4(3) . . . . ?
Ti1 B11 B12 B10 -156.4(3) . . . . ?
B8 B11 B12 B14 123.8(4) . . . . ?
B9 B11 B12 B14 -172.5(3) . . . . ?
B10 B11 B12 B14 -135.1(4) . . . . ?
Ti1 B11 B12 B14 68.5(3) . . . . ?
B8 B11 B12 B1 -0.9(4) . . . . ?
B9 B11 B12 B1 62.8(4) . . . . ?
B10 B11 B12 B1 100.1(3) . . . . ?
Ti1 B11 B12 B1 -56.2(2) . . . . ?
B8 B11 B12 Ti2 -72.5(4) . . . . ?
B9 B11 B12 Ti2 -8.8(5) . . . . ?
B10 B11 B12 Ti2 28.6(3) . . . . ?
Ti1 B11 B12 Ti2 -127.8(3) . . . . ?
B8 B11 B12 Ti1 55.3(3) . . . . ?
B9 B11 B12 Ti1 119.0(3) . . . . ?
B10 B11 B12 Ti1 156.4(3) . . . . ?
B7 B10 B12 B11 101.0(4) . . . . ?
B9 B10 B12 B11 37.6(3) . . . . ?
Ti2 B10 B12 B11 156.5(3) . . . . ?
B7 B10 B12 B13 -124.4(4) . . . . ?
B9 B10 B12 B13 172.1(3) . . . . ?
B11 B10 B12 B13 134.5(4) . . . . ?
Ti2 B10 B12 B13 -69.0(3) . . . . ?
B7 B10 B12 B14 178.5(4) . . . . ?
B9 B10 B12 B14 115.0(5) . . . . ?
B11 B10 B12 B14 77.5(5) . . . . ?
Ti2 B10 B12 B14 -126.1(5) . . . . ?
B7 B10 B12 B1 0.7(4) . . . . ?
B9 B10 B12 B1 -62.8(4) . . . . ?
B11 B10 B12 B1 -100.3(3) . . . . ?
Ti2 B10 B12 B1 56.2(2) . . . . ?
B7 B10 B12 Ti2 -55.4(3) . . . . ?
B9 B10 B12 Ti2 -118.9(3) . . . . ?
B11 B10 B12 Ti2 -156.5(3) . . . . ?
B7 B10 B12 Ti1 72.4(4) . . . . ?
B9 B10 B12 Ti1 8.9(5) . . . . ?
B11 B10 B12 Ti1 -28.6(3) . . . . ?
Ti2 B10 B12 Ti1 127.8(3) . . . . ?
B11 B12 B13 B14 -74.0(5) . . . . ?
B10 B12 B13 B14 -135.5(4) . . . . ?
B1 B12 B13 B14 107.2(4) . . . . ?
Ti2 B12 B13 B14 157.6(3) . . . . ?
Ti1 B12 B13 B14 27.7(4) . . . . ?
B11 B12 B13 Ti2 128.4(5) . . . . ?
B10 B12 B13 Ti2 66.8(2) . . . . ?
B14 B12 B13 Ti2 -157.6(3) . . . . ?
B1 B12 B13 Ti2 -50.4(3) . . . . ?
Ti1 B12 B13 Ti2 -130.0(3) . . . . ?
Ti2 B13 B14 B12 22.7(3) . . . . ?
B12 B13 B14 Ti1 -23.1(3) . . . . ?
Ti2 B13 B14 Ti1 -0.4(5) . . . . ?
B11 B12 B14 B13 135.8(4) . . . . ?
B10 B12 B14 B13 75.1(5) . . . . ?
B1 B12 B14 B13 -107.3(4) . . . . ?
Ti2 B12 B14 B13 -27.8(4) . . . . ?
Ti1 B12 B14 B13 -157.4(3) . . . . ?
B11 B12 B14 Ti1 -66.7(2) . . . . ?
B13 B12 B14 Ti1 157.4(3) . . . . ?
B10 B12 B14 Ti1 -127.5(5) . . . . ?
B1 B12 B14 Ti1 50.1(3) . . . . ?
Ti2 B12 B14 Ti1 129.7(3) . . . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.077


# start Validation Reply Form
_vrf_PLAT910_shelx               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: These low angle reflections are affected by the beamstop
and hence omitted from refinement.
;
# end Validation Reply Form


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_TiY
_database_code_depnum_ccdc_archive 'CCDC 2257779'
loop_
_audit_author_name
_audit_author_address
'Dr. P. K. SUDHADEVI ANTHARJANAM'
;Sophisticated Analytical Instrument Facility, IIT Madras
India
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H60 Cl4 O4 Ti4 [+ solvent]'

_chemical_formula_sum            'C40 H60 Cl4 O4 Ti4'
_chemical_formula_weight         938.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           121
_space_group_name_H-M_alt        'I -4 2 m'
_space_group_name_Hall           'I -4 2'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'-x, y, -z'
'x, -y, -z'
'-y, -x, z'
'y, x, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'

_cell_length_a                   16.8466(3)
_cell_length_b                   16.8466(3)
_cell_length_c                   8.9685(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2545.33(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    297(2)

_cell_measurement_reflns_used    9874
_cell_measurement_theta_min      3.71
_cell_measurement_theta_max      70.54
_exptl_crystal_description       block
_exptl_crystal_colour            yellow


_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.034
_exptl_absorpt_coefficient_mu    7.340
_shelx_estimated_absorpt_T_min   0.206
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2566
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a

_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23304
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.710
_diffrn_reflns_theta_max         70.453
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1275
_reflns_number_gt                1196
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_max     0.995
_reflns_Friedel_fraction_full    0.998

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?

_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'



_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+2.4540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 482 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(13)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         1275
_refine_ls_number_parameters     66
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1269
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.39299(5) 0.39299(5) 0.50101(13) 0.0516(4) Uani 1 2 d S T P . .
C1 C 0.2713(3) 0.3312(4) 0.4174(6) 0.0641(13) Uani 1 1 d . . . . .
C2 C 0.2938(3) 0.3896(4) 0.3136(5) 0.0628(13) Uani 1 1 d . . . . .
C3 C 0.3676(3) 0.3676(3) 0.2522(7) 0.0609(19) Uani 1 2 d S T P . .
C4 C 0.4141(4) 0.4141(4) 0.1384(9) 0.088(3) Uani 1 2 d S T P . .
H4A H 0.462282 0.386306 0.114970 0.133 Uiso 0.5 1 calc R U P . .
H4B H 0.382961 0.420256 0.049495 0.133 Uiso 0.5 1 calc R U P . .
H4C H 0.426827 0.465507 0.178101 0.133 Uiso 0.5 1 calc R U P . .
C5 C 0.2449(4) 0.4602(4) 0.2697(10) 0.087(2) Uani 1 1 d . . . . .
H5A H 0.273357 0.491078 0.197173 0.131 Uiso 1 1 calc R U . . .
H5B H 0.195585 0.442622 0.227626 0.131 Uiso 1 1 calc R U . . .
H5C H 0.234582 0.492259 0.356058 0.131 Uiso 1 1 calc R U . . .
C6 C 0.1954(4) 0.3276(4) 0.5054(11) 0.0879(18) Uani 1 1 d . . . . .
H6A H 0.195685 0.281324 0.567783 0.132 Uiso 1 1 calc R U . . .
H6B H 0.190870 0.374252 0.566387 0.132 Uiso 1 1 calc R U . . .
H6C H 0.151080 0.325053 0.438218 0.132 Uiso 1 1 calc R U . . .
Cl Cl 0.35695(9) 0.35695(9) 0.73948(19) 0.0712(6) Uani 1 2 d S T P . .
O1 O 0.500000 0.3777(3) 0.500000 0.0579(10) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 O1 1.8211(9) . ?
Ti1 O1 1.8211(9) 3_566 ?
Ti1 Cl 2.305(2) . ?
Ti1 C3 2.312(6) . ?
Ti1 C2 2.371(5) . ?
Ti1 C2 2.371(5) 8 ?
Ti1 C1 2.418(6) . ?
Ti1 C1 2.418(6) 8 ?
C1 C2 1.407(8) . ?
C1 C1 1.427(12) 8 ?
C1 C6 1.505(8) . ?
C2 C3 1.409(7) . ?
C2 C5 1.499(8) . ?
C3 C4 1.508(12) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4A 0.9600 8 ?
C4 H4B 0.9600 8 ?
C4 H4C 0.9600 8 ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?

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 O1 106.3(3) . 3_566 ?
O1 Ti1 Cl 103.19(7) . . ?
O1 Ti1 Cl 103.19(7) 3_566 . ?
O1 Ti1 C3 98.76(11) . . ?
O1 Ti1 C3 98.76(11) 3_566 . ?
Cl Ti1 C3 142.94(19) . . ?
O1 Ti1 C2 133.69(15) . . ?
O1 Ti1 C2 85.43(18) 3_566 . ?
Cl Ti1 C2 117.77(15) . . ?
C3 Ti1 C2 34.99(16) . . ?
O1 Ti1 C2 85.43(18) . 8 ?
O1 Ti1 C2 133.69(15) 3_566 8 ?
Cl Ti1 C2 117.77(15) . 8 ?
C3 Ti1 C2 35.00(16) . 8 ?
C2 Ti1 C2 57.6(3) . 8 ?
O1 Ti1 C1 140.9(2) . . ?
O1 Ti1 C1 107.7(2) 3_566 . ?
Cl Ti1 C1 87.19(14) . . ?
C3 Ti1 C1 57.6(2) . . ?
C2 Ti1 C1 34.15(19) . . ?
C2 Ti1 C1 57.1(2) 8 . ?
O1 Ti1 C1 107.7(2) . 8 ?
O1 Ti1 C1 140.9(2) 3_566 8 ?
Cl Ti1 C1 87.19(14) . 8 ?
C3 Ti1 C1 57.6(2) . 8 ?
C2 Ti1 C1 57.1(2) . 8 ?
C2 Ti1 C1 34.15(19) 8 8 ?
C1 Ti1 C1 34.3(3) . 8 ?
C2 C1 C1 107.7(3) . 8 ?
C2 C1 C6 127.2(6) . . ?
C1 C1 C6 125.0(4) 8 . ?
C2 C1 Ti1 71.1(3) . . ?
C1 C1 Ti1 72.85(15) 8 . ?
C6 C1 Ti1 125.1(4) . . ?
C1 C2 C3 108.2(5) . . ?
C1 C2 C5 125.5(6) . . ?
C3 C2 C5 126.2(6) . . ?
C1 C2 Ti1 74.8(3) . . ?
C3 C2 Ti1 70.2(3) . . ?
C5 C2 Ti1 123.7(4) . . ?
C2 C3 C2 108.2(7) . 8 ?
C2 C3 C4 125.9(3) . . ?
C2 C3 C4 125.9(3) 8 . ?
C2 C3 Ti1 74.8(3) . . ?
C2 C3 Ti1 74.8(3) 8 . ?
C4 C3 Ti1 117.4(5) . . ?
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 . . ?
C3 C4 H4A 109.470(6) . 8 ?
H4A C4 H4A 141.0 . 8 ?
H4B C4 H4A 57.4 . 8 ?
H4C C4 H4A 55.1 . 8 ?
C3 C4 H4B 109.5(4) . 8 ?
H4A C4 H4B 57.4 . 8 ?
H4B C4 H4B 55.1 . 8 ?
H4C C4 H4B 141.0 . 8 ?
H4A C4 H4B 109.5 8 8 ?
C3 C4 H4C 109.5(4) . 8 ?
H4A C4 H4C 55.1 . 8 ?
H4B C4 H4C 141.0 . 8 ?
H4C C4 H4C 57.4 . 8 ?
H4A C4 H4C 109.5 8 8 ?
H4B C4 H4C 109.5 8 8 ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Ti1 O1 Ti1 163.7(3) . 4_656 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C3 -1.4(5) 8 . . . ?
C6 C1 C2 C3 -177.1(6) . . . . ?
Ti1 C1 C2 C3 62.7(4) . . . . ?
C1 C1 C2 C5 175.1(5) 8 . . . ?
C6 C1 C2 C5 -0.6(9) . . . . ?
Ti1 C1 C2 C5 -120.8(6) . . . . ?
C1 C1 C2 Ti1 -64.09(14) 8 . . . ?
C6 C1 C2 Ti1 120.2(6) . . . . ?
C1 C2 C3 C2 2.2(7) . . . 8 ?
C5 C2 C3 C2 -174.3(4) . . . 8 ?
Ti1 C2 C3 C2 67.9(5) . . . 8 ?
C1 C2 C3 C4 -178.8(7) . . . . ?
C5 C2 C3 C4 4.7(11) . . . . ?
Ti1 C2 C3 C4 -113.1(7) . . . . ?
C1 C2 C3 Ti1 -65.7(4) . . . . ?
C5 C2 C3 Ti1 117.8(6) . . . . ?
O1 Ti1 O1 Ti1 0.34(4) 3_566 . . 4_656 ?
Cl Ti1 O1 Ti1 -107.87(6) . . . 4_656 ?
C3 Ti1 O1 Ti1 102.20(15) . . . 4_656 ?
C2 Ti1 O1 Ti1 99.8(2) . . . 4_656 ?
C2 Ti1 O1 Ti1 134.65(14) 8 . . 4_656 ?
C1 Ti1 O1 Ti1 150.1(2) . . . 4_656 ?
C1 Ti1 O1 Ti1 160.86(13) 8 . . 4_656 ?

_refine_diff_density_max         0.239
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.060




####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Ti
_database_code_depnum_ccdc_archive 'CCDC 2257775'
loop_
_audit_author_name
_audit_author_address
'Dr. P. K. SUDHADEVI ANTHARJANAM'
;Sophisticated Analytical Instrument Facility, IIT Madras
India
;
_audit_update_record             
;
2023-04-20 deposited with the CCDC.	2023-09-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H50 B14 Ti2'
_chemical_formula_sum            'C21 H50 B14 Ti2'
_chemical_formula_weight         549.75

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Ti Ti 0.2191 1.8069 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   10.4697(7)
_cell_length_b                   15.0305(11)
_cell_length_c                   20.0992(15)
_cell_angle_alpha                90
_cell_angle_beta                 103.344(4)
_cell_angle_gamma                90
_cell_volume                     3077.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)

_cell_measurement_reflns_used    7979
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      69.21
_exptl_crystal_description       block
_exptl_crystal_colour            black

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    4.458
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4452
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a

_diffrn_radiation_source         'micro-focus sealed tube'
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer with PHOTON II detector'
_diffrn_measurement_method       'ω and φ scan'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34523
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.709
_diffrn_reflns_theta_max         69.688
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             5704
_reflns_number_gt                3082
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX3 (Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1132P)²+1.1140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5704
_refine_ls_number_parameters     402
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1216
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.2229
_refine_ls_wR_factor_gt          0.1717
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti 0.72947(7) 0.30508(5) 0.59916(4) 0.0651(3) Uani 1 1 d . . . . .
Ti2 Ti 0.55545(8) 0.30921(5) 0.76589(4) 0.0656(3) Uani 1 1 d . . . . .
C1 C 0.7048(5) 0.3004(4) 0.4764(2) 0.0795(14) Uani 1 1 d . . . . .
C2 C 0.7909(5) 0.2297(3) 0.5059(3) 0.0781(13) Uani 1 1 d . . . . .
C3 C 0.9046(5) 0.2666(4) 0.5477(2) 0.0781(13) Uani 1 1 d . . . . .
C4 C 0.8903(4) 0.3600(3) 0.5460(2) 0.0754(12) Uani 1 1 d . . . . .
C5 C 0.7685(4) 0.3817(3) 0.5025(2) 0.0725(12) Uani 1 1 d . . . . .
C6 C 0.7169(5) 0.4727(4) 0.4809(3) 0.0995(17) Uani 1 1 d . . . . .
H6A H 0.631141 0.467714 0.451140 0.149 Uiso 1 1 calc R U . . .
H6B H 0.711463 0.506759 0.520576 0.149 Uiso 1 1 calc R U . . .
H6C H 0.774882 0.501824 0.457231 0.149 Uiso 1 1 calc R U . . .
C7 C 0.9946(5) 0.4247(4) 0.5810(3) 0.1012(17) Uani 1 1 d . . . . .
H7A H 1.067939 0.392426 0.607650 0.152 Uiso 1 1 calc R U . . .
H7B H 1.023133 0.459759 0.547197 0.152 Uiso 1 1 calc R U . . .
H7C H 0.959166 0.463104 0.610402 0.152 Uiso 1 1 calc R U . . .
C8 C 1.0241(5) 0.2147(4) 0.5838(3) 0.1086(19) Uani 1 1 d . . . . .
H8A H 1.088641 0.254911 0.609068 0.163 Uiso 1 1 calc R U . . .
H8B H 0.999450 0.172715 0.614524 0.163 Uiso 1 1 calc R U . . .
H8C H 1.060143 0.183571 0.550607 0.163 Uiso 1 1 calc R U . . .
C9 C 0.7737(6) 0.1335(4) 0.4858(3) 0.1104(19) Uani 1 1 d . . . . .
H9A H 0.687679 0.124594 0.457146 0.166 Uiso 1 1 calc R U . . .
H9B H 0.838640 0.116908 0.461284 0.166 Uiso 1 1 calc R U . . .
H9C H 0.783844 0.097428 0.526110 0.166 Uiso 1 1 calc R U . . .
C10 C 0.5829(5) 0.2943(4) 0.4217(3) 0.108(2) Uani 1 1 d . . . . .
H10A H 0.545466 0.352529 0.412197 0.161 Uiso 1 1 calc R U . . .
H10B H 0.603132 0.270327 0.381045 0.161 Uiso 1 1 calc R U . . .
H10C H 0.521246 0.256111 0.436377 0.161 Uiso 1 1 calc R U . . .
C11 C 0.4477(5) 0.3889(3) 0.8384(3) 0.0801(13) Uani 1 1 d . . . . .
C12 C 0.3647(5) 0.3175(4) 0.8120(2) 0.0808(14) Uani 1 1 d . . . . .
C13 C 0.4307(5) 0.2363(3) 0.8374(2) 0.0743(12) Uani 1 1 d . . . . .
C14 C 0.5550(5) 0.2591(3) 0.8784(2) 0.0779(13) Uani 1 1 d . . . . .
C15 C 0.5661(5) 0.3539(4) 0.8794(2) 0.0836(14) Uani 1 1 d . . . . .
C16 C 0.6774(6) 0.4070(4) 0.9218(3) 0.1088(19) Uani 1 1 d . . . . .
H16A H 0.745564 0.367418 0.944512 0.163 Uiso 1 1 calc R U . . .
H16B H 0.711632 0.446667 0.892730 0.163 Uiso 1 1 calc R U . . .
H16C H 0.646058 0.440946 0.955279 0.163 Uiso 1 1 calc R U . . .
C17 C 0.4126(7) 0.4863(4) 0.8305(3) 0.118(2) Uani 1 1 d . . . . .
H17A H 0.486323 0.521415 0.853294 0.177 Uiso 1 1 calc R U . . .
H17B H 0.389905 0.501398 0.782784 0.177 Uiso 1 1 calc R U . . .
H17C H 0.339166 0.498051 0.850277 0.177 Uiso 1 1 calc R U . . .
C18 C 0.2244(5) 0.3264(4) 0.7733(3) 0.1057(19) Uani 1 1 d . . . . .
H18A H 0.188512 0.268401 0.760552 0.159 Uiso 1 1 calc R U . . .
H18B H 0.174588 0.355062 0.801701 0.159 Uiso 1 1 calc R U . . .
H18C H 0.220383 0.361344 0.732892 0.159 Uiso 1 1 calc R U . . .
C19 C 0.3736(5) 0.1453(4) 0.8326(3) 0.0968(16) Uani 1 1 d . . . . .
H19A H 0.288598 0.145838 0.801710 0.145 Uiso 1 1 calc R U . . .
H19B H 0.430036 0.104910 0.815917 0.145 Uiso 1 1 calc R U . . .
H19C H 0.365157 0.126398 0.876993 0.145 Uiso 1 1 calc R U . . .
C20 C 0.6516(6) 0.1941(4) 0.9176(3) 0.0980(17) Uani 1 1 d . . . . .
H20A H 0.728633 0.225213 0.941572 0.147 Uiso 1 1 calc R U . . .
H20B H 0.612979 0.163191 0.949944 0.147 Uiso 1 1 calc R U . . .
H20C H 0.675321 0.152004 0.886621 0.147 Uiso 1 1 calc R U . . .
C21 C 0.4471(6) 0.0353(4) 0.6156(3) 0.122(2) Uani 1 1 d . . . . .
H21A H 0.400087 0.030388 0.568749 0.183 Uiso 1 1 calc R U . . .
H21B H 0.522165 -0.003341 0.623661 0.183 Uiso 1 1 calc R U . . .
H21C H 0.390635 0.018366 0.644941 0.183 Uiso 1 1 calc R U . . .
B1 B 0.5440(5) 0.2052(4) 0.5700(3) 0.0787(16) Uani 1 1 d . . . . .
B2 B 0.4958(5) 0.3170(4) 0.5799(3) 0.0784(16) Uani 1 1 d . . . . .
B3 B 0.4203(6) 0.3189(5) 0.6511(3) 0.0833(17) Uani 1 1 d . . . . .
B4 B 0.4240(6) 0.2102(4) 0.6831(3) 0.0788(15) Uani 1 1 d . . . . .
B5 B 0.4942(6) 0.1353(4) 0.6315(3) 0.0853(17) Uani 1 1 d . . . . .
B6 B 0.3954(6) 0.2283(5) 0.5945(3) 0.0917(18) Uani 1 1 d . . . . .
B7 B 0.5838(6) 0.1675(4) 0.7133(3) 0.0730(14) Uani 1 1 d . . . . .
B8 B 0.6610(6) 0.1668(4) 0.6414(3) 0.0762(15) Uani 1 1 d . . . . .
B9 B 0.5844(5) 0.3539(4) 0.6606(3) 0.0749(14) Uani 1 1 d . . . . .
B10 B 0.6916(5) 0.2547(4) 0.7014(3) 0.0705(14) Uani 1 1 d . . . . .
B11 B 0.6663(7) 0.4511(4) 0.6433(4) 0.0899(18) Uani 1 1 d . . . . .
B12 B 0.5883(8) 0.4528(4) 0.7095(4) 0.096(2) Uani 1 1 d . . . . .
B13 B 0.7920(6) 0.2691(6) 0.7848(3) 0.0944(19) Uani 1 1 d . . . . .
B14 B 0.8637(6) 0.2644(6) 0.7159(4) 0.0899(18) Uani 1 1 d . . . . .
H1 H 0.896(7) 0.299(4) 0.771(4) 0.15(2) Uiso 1 1 d . . . . .
H2 H 0.824(5) 0.212(3) 0.823(3) 0.101(16) Uiso 1 1 d . . . . .
H3 H 0.931(5) 0.204(3) 0.717(3) 0.102(16) Uiso 1 1 d . . . . .
H4 H 0.878(4) 0.316(2) 0.676(2) 0.061(11) Uiso 1 1 d . . . . .
H5 H 0.737(5) 0.333(4) 0.804(3) 0.112(17) Uiso 1 1 d . . . . .
H6 H 0.716(7) 0.494(5) 0.706(4) 0.19(3) Uiso 1 1 d . . . . .
H7 H 0.773(4) 0.427(3) 0.643(2) 0.089(14) Uiso 1 1 d . . . . .
H8 H 0.621(5) 0.501(3) 0.598(3) 0.103(15) Uiso 1 1 d . . . . .
H9 H 0.492(4) 0.504(3) 0.703(2) 0.084(13) Uiso 1 1 d . . . . .
H10 H 0.628(5) 0.418(3) 0.770(3) 0.118(17) Uiso 1 1 d . . . . .
H11 H 0.349(5) 0.374(3) 0.655(2) 0.106(16) Uiso 1 1 d . . . . .
H12 H 0.290(5) 0.217(3) 0.555(2) 0.095(14) Uiso 1 1 d . . . . .
H13 H 0.467(4) 0.360(3) 0.538(2) 0.087(14) Uiso 1 1 d . . . . .
H14 H 0.538(4) 0.174(3) 0.521(2) 0.078(13) Uiso 1 1 d . . . . .
H15 H 0.615(4) 0.119(3) 0.758(2) 0.076(12) Uiso 1 1 d . . . . .
H16 H 0.734(4) 0.118(3) 0.637(2) 0.083(13) Uiso 1 1 d . . . . .
H17 H 0.346(5) 0.184(3) 0.702(2) 0.085(14) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 B9 2.288(5) . ?
Ti1 B10 2.308(5) . ?
Ti1 C4 2.343(4) . ?
Ti1 C5 2.373(4) . ?
Ti1 C3 2.376(4) . ?
Ti1 B2 2.393(6) . ?
Ti1 C2 2.401(5) . ?
Ti1 B8 2.416(6) . ?
Ti1 B1 2.417(6) . ?
Ti1 C1 2.422(5) . ?
Ti1 B11 2.512(7) . ?
Ti1 B14 2.516(7) . ?
Ti1 H4 1.93(4) . ?
Ti1 H7 2.03(4) . ?
Ti2 B10 2.288(5) . ?
Ti2 B9 2.306(5) . ?
Ti2 C15 2.356(5) . ?
Ti2 C11 2.365(5) . ?
Ti2 C14 2.385(4) . ?
Ti2 C12 2.390(5) . ?
Ti2 B4 2.412(6) . ?
Ti2 C13 2.417(5) . ?
Ti2 B3 2.417(6) . ?
Ti2 B7 2.426(6) . ?
Ti2 B13 2.491(7) . ?
Ti2 B12 2.498(7) . ?
Ti2 H5 1.91(5) . ?
Ti2 H10 1.80(5) . ?
C1 C2 1.430(7) . ?
C1 C5 1.433(6) . ?
C1 C10 1.483(7) . ?
C2 C3 1.402(7) . ?
C2 C9 1.502(7) . ?
C3 C4 1.411(7) . ?
C3 C8 1.510(7) . ?
C4 C5 1.407(6) . ?
C4 C7 1.510(7) . ?
C5 C6 1.498(6) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.406(7) . ?
C11 C15 1.422(7) . ?
C11 C17 1.509(7) . ?
C12 C13 1.437(7) . ?
C12 C18 1.501(7) . ?
C13 C14 1.412(7) . ?
C13 C19 1.487(7) . ?
C14 C15 1.429(7) . ?
C14 C20 1.494(7) . ?
C15 C16 1.505(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 B5 1.592(8) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
B1 B8 1.756(8) . ?
B1 B6 1.771(9) . ?
B1 B2 1.778(9) . ?
B1 B5 1.789(8) . ?
B1 H14 1.09(4) . ?
B2 B9 1.761(8) . ?
B2 B6 1.764(9) . ?
B2 B3 1.787(8) . ?
B2 H13 1.06(5) . ?
B3 B4 1.753(9) . ?
B3 B6 1.755(10) . ?
B3 B9 1.764(8) . ?
B3 H11 1.13(5) . ?
B4 B6 1.758(9) . ?
B4 B7 1.764(9) . ?
B4 B5 1.799(9) . ?
B4 H17 1.06(5) . ?
B5 B7 1.763(8) . ?
B5 B8 1.776(8) . ?
B5 B6 1.795(10) . ?
B6 H12 1.21(5) . ?
B7 B10 1.782(8) . ?
B7 B8 1.812(9) . ?
B7 H15 1.15(4) . ?
B8 B10 1.767(8) . ?
B8 H16 1.08(4) . ?
B9 B11 1.768(8) . ?
B9 B12 1.777(9) . ?
B9 B10 1.931(8) . ?
B10 B14 1.763(8) . ?
B10 B13 1.774(8) . ?
B11 B12 1.714(9) . ?
B11 H6 1.40(8) . ?
B11 H7 1.18(4) . ?
B11 H8 1.18(5) . ?
B12 H6 1.49(7) . ?
B12 H9 1.26(4) . ?
B12 H10 1.30(5) . ?
B13 B14 1.722(10) . ?
B13 H1 1.26(7) . ?
B13 H2 1.15(5) . ?
B13 H5 1.23(5) . ?
B14 H1 1.20(7) . ?
B14 H3 1.15(5) . ?
B14 H4 1.15(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
B9 Ti1 B10 49.7(2) . . ?
B9 Ti1 C4 140.3(2) . . ?
B10 Ti1 C4 144.16(18) . . ?
B9 Ti1 C5 123.19(19) . . ?
B10 Ti1 C5 170.09(19) . . ?
C4 Ti1 C5 34.72(15) . . ?
B9 Ti1 C3 171.3(2) . . ?
B10 Ti1 C3 128.06(18) . . ?
C4 Ti1 C3 34.78(17) . . ?
C5 Ti1 C3 57.67(16) . . ?
B9 Ti1 B2 44.1(2) . . ?
B10 Ti1 B2 77.82(19) . . ?
C4 Ti1 B2 135.68(19) . . ?
C5 Ti1 B2 101.21(19) . . ?
C3 Ti1 B2 144.17(19) . . ?
B9 Ti1 C2 154.6(2) . . ?
B10 Ti1 C2 132.2(2) . . ?
C4 Ti1 C2 57.31(16) . . ?
C5 Ti1 C2 57.47(17) . . ?
C3 Ti1 C2 34.14(16) . . ?
B2 Ti1 C2 110.93(19) . . ?
B9 Ti1 B8 78.4(2) . . ?
B10 Ti1 B8 43.9(2) . . ?
C4 Ti1 B8 140.0(2) . . ?
C5 Ti1 B8 145.72(19) . . ?
C3 Ti1 B8 105.4(2) . . ?
B2 Ti1 B8 75.3(2) . . ?
C2 Ti1 B8 91.33(18) . . ?
B9 Ti1 B1 74.5(2) . . ?
B10 Ti1 B1 73.7(2) . . ?
C4 Ti1 B1 136.89(19) . . ?
C5 Ti1 B1 112.55(19) . . ?
C3 Ti1 B1 113.7(2) . . ?
B2 Ti1 B1 43.4(2) . . ?
C2 Ti1 B1 82.12(19) . . ?
B8 Ti1 B1 42.6(2) . . ?
B9 Ti1 C1 129.13(19) . . ?
B10 Ti1 C1 153.82(19) . . ?
C4 Ti1 C1 57.63(16) . . ?
C5 Ti1 C1 34.75(16) . . ?
C3 Ti1 C1 57.36(17) . . ?
B2 Ti1 C1 88.45(18) . . ?
C2 Ti1 C1 34.50(17) . . ?
B8 Ti1 C1 111.26(19) . . ?
B1 Ti1 C1 81.02(19) . . ?
B9 Ti1 B11 42.9(2) . . ?
B10 Ti1 B11 81.9(2) . . ?
C4 Ti1 B11 97.43(19) . . ?
C5 Ti1 B11 88.55(19) . . ?
C3 Ti1 B11 131.2(2) . . ?
B2 Ti1 B11 69.5(2) . . ?
C2 Ti1 B11 145.9(2) . . ?
B8 Ti1 B11 120.2(2) . . ?
B1 Ti1 B11 111.4(2) . . ?
C1 Ti1 B11 114.2(2) . . ?
B9 Ti1 B14 82.7(2) . . ?
B10 Ti1 B14 42.61(19) . . ?
C4 Ti1 B14 101.84(19) . . ?
C5 Ti1 B14 135.8(2) . . ?
C3 Ti1 B14 91.5(2) . . ?
B2 Ti1 B14 119.9(2) . . ?
C2 Ti1 B14 114.9(2) . . ?
B8 Ti1 B14 67.1(2) . . ?
B1 Ti1 B14 108.7(2) . . ?
C1 Ti1 B14 148.0(2) . . ?
B11 Ti1 B14 91.1(3) . . ?
B9 Ti1 H4 92.9(11) . . ?
B10 Ti1 H4 65.6(12) . . ?
C4 Ti1 H4 78.7(12) . . ?
C5 Ti1 H4 110.8(12) . . ?
C3 Ti1 H4 79.2(12) . . ?
B2 Ti1 H4 136.5(12) . . ?
C2 Ti1 H4 110.9(11) . . ?
B8 Ti1 H4 92.5(11) . . ?
B1 Ti1 H4 134.6(12) . . ?
C1 Ti1 H4 134.1(12) . . ?
B11 Ti1 H4 82.4(10) . . ?
B14 Ti1 H4 26.0(11) . . ?
B9 Ti1 H7 65.7(13) . . ?
B10 Ti1 H7 88.8(12) . . ?
C4 Ti1 H7 76.5(13) . . ?
C5 Ti1 H7 81.5(12) . . ?
C3 Ti1 H7 106.8(13) . . ?
B2 Ti1 H7 96.9(13) . . ?
C2 Ti1 H7 133.4(13) . . ?
B8 Ti1 H7 132.7(12) . . ?
B1 Ti1 H7 138.6(13) . . ?
C1 Ti1 H7 115.2(12) . . ?
B11 Ti1 H7 27.5(13) . . ?
B14 Ti1 H7 78.3(12) . . ?
H4 Ti1 H7 61.2(16) . . ?
B10 Ti2 B9 49.7(2) . . ?
B10 Ti2 C15 138.95(19) . . ?
B9 Ti2 C15 145.0(2) . . ?
B10 Ti2 C11 168.2(2) . . ?
B9 Ti2 C11 126.92(19) . . ?
C15 Ti2 C11 35.05(17) . . ?
B10 Ti2 C14 124.22(19) . . ?
B9 Ti2 C14 172.65(19) . . ?
C15 Ti2 C14 35.08(18) . . ?
C11 Ti2 C14 57.96(17) . . ?
B10 Ti2 C12 157.4(2) . . ?
B9 Ti2 C12 129.71(19) . . ?
C15 Ti2 C12 57.81(18) . . ?
C11 Ti2 C12 34.40(16) . . ?
C14 Ti2 C12 57.60(17) . . ?
B10 Ti2 B4 73.7(2) . . ?
B9 Ti2 B4 73.8(2) . . ?
C15 Ti2 B4 137.4(2) . . ?
C11 Ti2 B4 117.4(2) . . ?
C14 Ti2 B4 109.5(2) . . ?
C12 Ti2 B4 84.5(2) . . ?
B10 Ti2 C13 131.88(19) . . ?
B9 Ti2 C13 151.83(19) . . ?
C15 Ti2 C13 57.63(17) . . ?
C11 Ti2 C13 57.51(17) . . ?
C14 Ti2 C13 34.20(16) . . ?
C12 Ti2 C13 34.79(16) . . ?
B4 Ti2 C13 80.20(19) . . ?
B10 Ti2 B3 77.6(2) . . ?
B9 Ti2 B3 43.8(2) . . ?
C15 Ti2 B3 142.5(2) . . ?
C11 Ti2 B3 107.5(2) . . ?
C14 Ti2 B3 142.72(19) . . ?
C12 Ti2 B3 90.54(19) . . ?
B4 Ti2 B3 42.6(2) . . ?
C13 Ti2 B3 108.53(19) . . ?
B10 Ti2 B7 44.3(2) . . ?
B9 Ti2 B7 78.5(2) . . ?
C15 Ti2 B7 133.5(2) . . ?
C11 Ti2 B7 146.82(19) . . ?
C14 Ti2 B7 99.4(2) . . ?
C12 Ti2 B7 114.30(19) . . ?
B4 Ti2 B7 42.8(2) . . ?
C13 Ti2 B7 89.89(18) . . ?
B3 Ti2 B7 75.0(2) . . ?
B10 Ti2 B13 43.3(2) . . ?
B9 Ti2 B13 82.7(2) . . ?
C15 Ti2 B13 95.6(2) . . ?
C11 Ti2 B13 128.9(2) . . ?
C14 Ti2 B13 89.9(2) . . ?
C12 Ti2 B13 147.5(2) . . ?
B4 Ti2 B13 110.2(2) . . ?
C13 Ti2 B13 117.0(2) . . ?
B3 Ti2 B13 120.2(2) . . ?
B7 Ti2 B13 68.7(2) . . ?
B10 Ti2 B12 83.3(2) . . ?
B9 Ti2 B12 43.2(2) . . ?
C15 Ti2 B12 102.3(2) . . ?
C11 Ti2 B12 88.70(19) . . ?
C14 Ti2 B12 137.2(2) . . ?
C12 Ti2 B12 110.2(2) . . ?
B4 Ti2 B12 109.7(2) . . ?
C13 Ti2 B12 144.3(2) . . ?
B3 Ti2 B12 68.1(2) . . ?
B7 Ti2 B12 121.2(2) . . ?
B13 Ti2 B12 92.4(3) . . ?
B10 Ti2 H5 66.8(16) . . ?
B9 Ti2 H5 89.4(16) . . ?
C15 Ti2 H5 74.6(16) . . ?
C11 Ti2 H5 103.1(17) . . ?
C14 Ti2 H5 83.9(16) . . ?
C12 Ti2 H5 132.4(16) . . ?
B4 Ti2 H5 138.5(17) . . ?
C13 Ti2 H5 117.8(16) . . ?
B3 Ti2 H5 133.1(16) . . ?
B7 Ti2 H5 97.4(17) . . ?
B13 Ti2 H5 28.8(16) . . ?
B12 Ti2 H5 78.2(16) . . ?
B10 Ti2 H10 92.3(17) . . ?
B9 Ti2 H10 68.6(17) . . ?
C15 Ti2 H10 76.7(17) . . ?
C11 Ti2 H10 76.5(17) . . ?
C14 Ti2 H10 109.6(17) . . ?
C12 Ti2 H10 108.5(16) . . ?
B4 Ti2 H10 139.6(17) . . ?
C13 Ti2 H10 131.7(17) . . ?
B3 Ti2 H10 98.0(17) . . ?
B7 Ti2 H10 136.6(17) . . ?
B13 Ti2 H10 79.5(16) . . ?
B12 Ti2 H10 30.0(17) . . ?
H5 Ti2 H10 56(2) . . ?
C2 C1 C5 106.6(4) . . ?
C2 C1 C10 127.9(5) . . ?
C5 C1 C10 125.0(5) . . ?
C2 C1 Ti1 71.9(3) . . ?
C5 C1 Ti1 70.7(3) . . ?
C10 C1 Ti1 129.0(3) . . ?
C3 C2 C1 108.8(4) . . ?
C3 C2 C9 125.1(5) . . ?
C1 C2 C9 125.3(5) . . ?
C3 C2 Ti1 72.0(3) . . ?
C1 C2 Ti1 73.6(3) . . ?
C9 C2 Ti1 128.9(3) . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 C8 125.3(5) . . ?
C4 C3 C8 126.6(5) . . ?
C2 C3 Ti1 73.9(3) . . ?
C4 C3 Ti1 71.3(2) . . ?
C8 C3 Ti1 123.6(3) . . ?
C5 C4 C3 108.7(4) . . ?
C5 C4 C7 126.5(5) . . ?
C3 C4 C7 124.7(5) . . ?
C5 C4 Ti1 73.8(2) . . ?
C3 C4 Ti1 73.9(2) . . ?
C7 C4 Ti1 122.2(3) . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 C6 127.3(5) . . ?
C1 C5 C6 124.5(5) . . ?
C4 C5 Ti1 71.5(3) . . ?
C1 C5 Ti1 74.5(3) . . ?
C6 C5 Ti1 124.1(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C9 H9A 109.5 . . ?
C2 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C2 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C1 C10 H10A 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C15 108.5(4) . . ?
C12 C11 C17 125.9(5) . . ?
C15 C11 C17 125.4(5) . . ?
C12 C11 Ti2 73.8(3) . . ?
C15 C11 Ti2 72.1(3) . . ?
C17 C11 Ti2 124.4(3) . . ?
C11 C12 C13 108.0(4) . . ?
C11 C12 C18 125.0(5) . . ?
C13 C12 C18 126.3(5) . . ?
C11 C12 Ti2 71.8(3) . . ?
C13 C12 Ti2 73.6(3) . . ?
C18 C12 Ti2 127.5(3) . . ?
C14 C13 C12 107.7(4) . . ?
C14 C13 C19 124.4(5) . . ?
C12 C13 C19 127.2(5) . . ?
C14 C13 Ti2 71.7(3) . . ?
C12 C13 Ti2 71.6(3) . . ?
C19 C13 Ti2 130.0(3) . . ?
C13 C14 C15 108.2(5) . . ?
C13 C14 C20 124.7(5) . . ?
C15 C14 C20 127.0(5) . . ?
C13 C14 Ti2 74.1(3) . . ?
C15 C14 Ti2 71.4(3) . . ?
C20 C14 Ti2 123.9(3) . . ?
C11 C15 C14 107.7(4) . . ?
C11 C15 C16 126.1(5) . . ?
C14 C15 C16 126.0(5) . . ?
C11 C15 Ti2 72.8(3) . . ?
C14 C15 Ti2 73.6(3) . . ?
C16 C15 Ti2 123.9(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
B5 C21 H21A 109.5 . . ?
B5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
B5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
B8 B1 B6 109.2(4) . . ?
B8 B1 B2 112.4(4) . . ?
B6 B1 B2 59.6(4) . . ?
B8 B1 B5 60.1(3) . . ?
B6 B1 B5 60.6(4) . . ?
B2 B1 B5 110.0(4) . . ?
B8 B1 Ti1 68.6(3) . . ?
B6 B1 Ti1 121.3(4) . . ?
B2 B1 Ti1 67.6(3) . . ?
B5 B1 Ti1 122.9(4) . . ?
B8 B1 H14 119(2) . . ?
B6 B1 H14 118(2) . . ?
B2 B1 H14 123(2) . . ?
B5 B1 H14 115(2) . . ?
Ti1 B1 H14 111(2) . . ?
B9 B2 B6 107.0(4) . . ?
B9 B2 B1 107.4(4) . . ?
B6 B2 B1 60.0(4) . . ?
B9 B2 B3 59.6(3) . . ?
B6 B2 B3 59.3(4) . . ?
B1 B2 B3 107.1(4) . . ?
B9 B2 Ti1 64.8(2) . . ?
B6 B2 Ti1 122.9(4) . . ?
B1 B2 Ti1 69.0(3) . . ?
B3 B2 Ti1 119.8(3) . . ?
B9 B2 H13 123(2) . . ?
B6 B2 H13 122(2) . . ?
B1 B2 H13 122(2) . . ?
B3 B2 H13 122(2) . . ?
Ti1 B2 H13 106(2) . . ?
B4 B3 B6 60.2(4) . . ?
B4 B3 B9 107.4(4) . . ?
B6 B3 B9 107.3(4) . . ?
B4 B3 B2 107.6(5) . . ?
B6 B3 B2 59.7(4) . . ?
B9 B3 B2 59.5(3) . . ?
B4 B3 Ti2 68.6(3) . . ?
B6 B3 Ti2 122.6(4) . . ?
B9 B3 Ti2 64.8(3) . . ?
B2 B3 Ti2 119.6(3) . . ?
B4 B3 H11 128(3) . . ?
B6 B3 H11 128(3) . . ?
B9 B3 H11 115(3) . . ?
B2 B3 H11 119(2) . . ?
Ti2 B3 H11 103(2) . . ?
B3 B4 B6 60.0(4) . . ?
B3 B4 B7 113.8(4) . . ?
B6 B4 B7 109.4(4) . . ?
B3 B4 B5 110.4(4) . . ?
B6 B4 B5 60.6(4) . . ?
B7 B4 B5 59.3(3) . . ?
B3 B4 Ti2 68.9(3) . . ?
B6 B4 Ti2 122.7(4) . . ?
B7 B4 Ti2 69.0(3) . . ?
B5 B4 Ti2 122.7(4) . . ?
B3 B4 H17 122(2) . . ?
B6 B4 H17 118(3) . . ?
B7 B4 H17 119(2) . . ?
B5 B4 H17 116(2) . . ?
Ti2 B4 H17 110(2) . . ?
C21 B5 B7 121.3(5) . . ?
C21 B5 B8 121.7(5) . . ?
B7 B5 B8 61.6(3) . . ?
C21 B5 B1 122.9(5) . . ?
B7 B5 B1 107.8(4) . . ?
B8 B5 B1 59.0(3) . . ?
C21 B5 B6 122.0(5) . . ?
B7 B5 B6 107.7(4) . . ?
B8 B5 B6 107.3(4) . . ?
B1 B5 B6 59.2(3) . . ?
C21 B5 B4 123.9(5) . . ?
B7 B5 B4 59.3(3) . . ?
B8 B5 B4 106.9(4) . . ?
B1 B5 B4 104.7(4) . . ?
B6 B5 B4 58.6(3) . . ?
B3 B6 B4 59.9(4) . . ?
B3 B6 B2 61.0(4) . . ?
B4 B6 B2 108.4(4) . . ?
B3 B6 B1 108.9(4) . . ?
B4 B6 B1 107.2(4) . . ?
B2 B6 B1 60.4(3) . . ?
B3 B6 B5 110.5(4) . . ?
B4 B6 B5 60.8(4) . . ?
B2 B6 B5 110.4(4) . . ?
B1 B6 B5 60.2(3) . . ?
B3 B6 H12 120(2) . . ?
B4 B6 H12 124(2) . . ?
B2 B6 H12 119(2) . . ?
B1 B6 H12 121(2) . . ?
B5 B6 H12 121(2) . . ?
B5 B7 B4 61.3(3) . . ?
B5 B7 B10 107.1(4) . . ?
B4 B7 B10 105.4(4) . . ?
B5 B7 B8 59.5(3) . . ?
B4 B7 B8 106.9(4) . . ?
B10 B7 B8 58.9(3) . . ?
B5 B7 Ti2 123.7(4) . . ?
B4 B7 Ti2 68.2(3) . . ?
B10 B7 Ti2 63.8(2) . . ?
B8 B7 Ti2 118.3(3) . . ?
B5 B7 H15 123(2) . . ?
B4 B7 H15 125(2) . . ?
B10 B7 H15 120(2) . . ?
B8 B7 H15 122(2) . . ?
Ti2 B7 H15 105(2) . . ?
B1 B8 B10 107.1(4) . . ?
B1 B8 B5 60.9(3) . . ?
B10 B8 B5 107.1(4) . . ?
B1 B8 B7 107.1(4) . . ?
B10 B8 B7 59.7(3) . . ?
B5 B8 B7 58.9(3) . . ?
B1 B8 Ti1 68.7(3) . . ?
B10 B8 Ti1 64.8(3) . . ?
B5 B8 Ti1 123.6(4) . . ?
B7 B8 Ti1 119.9(3) . . ?
B1 B8 H16 122(2) . . ?
B10 B8 H16 124(2) . . ?
B5 B8 H16 120(2) . . ?
B7 B8 H16 122(2) . . ?
Ti1 B8 H16 107(2) . . ?
B2 B9 B3 60.9(3) . . ?
B2 B9 B11 104.8(4) . . ?
B3 B9 B11 136.8(5) . . ?
B2 B9 B12 135.5(5) . . ?
B3 B9 B12 101.9(4) . . ?
B11 B9 B12 57.8(4) . . ?
B2 B9 B10 106.2(4) . . ?
B3 B9 B10 105.8(4) . . ?
B11 B9 B10 117.4(4) . . ?
B12 B9 B10 118.3(4) . . ?
B2 B9 Ti1 71.1(3) . . ?
B3 B9 Ti1 126.7(4) . . ?
B11 B9 Ti1 75.3(3) . . ?
B12 B9 Ti1 129.3(4) . . ?
B10 B9 Ti1 65.7(2) . . ?
B2 B9 Ti2 126.9(4) . . ?
B3 B9 Ti2 71.4(3) . . ?
B11 B9 Ti2 126.4(4) . . ?
B12 B9 Ti2 74.1(3) . . ?
B10 B9 Ti2 64.7(2) . . ?
Ti1 B9 Ti2 130.2(3) . . ?
B14 B10 B8 101.1(4) . . ?
B14 B10 B13 58.3(3) . . ?
B8 B10 B13 135.2(5) . . ?
B14 B10 B7 133.9(5) . . ?
B8 B10 B7 61.4(3) . . ?
B13 B10 B7 102.6(4) . . ?
B14 B10 B9 118.6(4) . . ?
B8 B10 B9 107.0(4) . . ?
B13 B10 B9 117.8(5) . . ?
B7 B10 B9 107.5(4) . . ?
B14 B10 Ti2 128.5(4) . . ?
B8 B10 Ti2 128.0(3) . . ?
B13 B10 Ti2 74.4(3) . . ?
B7 B10 Ti2 71.9(3) . . ?
B9 B10 Ti2 65.6(2) . . ?
B14 B10 Ti1 75.0(3) . . ?
B8 B10 Ti1 71.3(3) . . ?
B13 B10 Ti1 128.0(4) . . ?
B7 B10 Ti1 127.3(3) . . ?
B9 B10 Ti1 64.6(2) . . ?
Ti2 B10 Ti1 130.1(3) . . ?
B12 B11 B9 61.4(4) . . ?
B12 B11 Ti1 119.9(4) . . ?
B9 B11 Ti1 61.8(3) . . ?
B12 B11 H6 56(3) . . ?
B9 B11 H6 108(3) . . ?
Ti1 B11 H6 130(3) . . ?
B12 B11 H7 130(2) . . ?
B9 B11 H7 104(2) . . ?
Ti1 B11 H7 53(2) . . ?
H6 B11 H7 90(4) . . ?
B12 B11 H8 114(2) . . ?
B9 B11 H8 123(2) . . ?
Ti1 B11 H8 112(2) . . ?
H6 B11 H8 113(4) . . ?
H7 B11 H8 114(3) . . ?
B11 B12 B9 60.8(3) . . ?
B11 B12 Ti2 118.6(4) . . ?
B9 B12 Ti2 62.7(3) . . ?
B11 B12 H6 51(3) . . ?
B9 B12 H6 103(3) . . ?
Ti2 B12 H6 127(3) . . ?
B11 B12 H9 116(2) . . ?
B9 B12 H9 123(2) . . ?
Ti2 B12 H9 112.8(19) . . ?
H6 B12 H9 116(3) . . ?
B11 B12 H10 128(2) . . ?
B9 B12 H10 98(2) . . ?
Ti2 B12 H10 44(2) . . ?
H6 B12 H10 97(4) . . ?
H9 B12 H10 115(3) . . ?
B14 B13 B10 60.6(3) . . ?
B14 B13 Ti2 119.3(4) . . ?
B10 B13 Ti2 62.2(2) . . ?
B14 B13 H1 44(3) . . ?
B10 B13 H1 101(3) . . ?
Ti2 B13 H1 139(3) . . ?
B14 B13 H2 113(3) . . ?
B10 B13 H2 124(3) . . ?
Ti2 B13 H2 114(3) . . ?
H1 B13 H2 106(4) . . ?
B14 B13 H5 128(3) . . ?
B10 B13 H5 100(3) . . ?
Ti2 B13 H5 48(2) . . ?
H1 B13 H5 107(4) . . ?
H2 B13 H5 117(4) . . ?
B13 B14 B10 61.2(3) . . ?
B13 B14 Ti1 119.1(4) . . ?
B10 B14 Ti1 62.4(3) . . ?
B13 B14 H1 47(4) . . ?
B10 B14 H1 104(4) . . ?
Ti1 B14 H1 137(3) . . ?
B13 B14 H3 113(3) . . ?
B10 B14 H3 122(3) . . ?
Ti1 B14 H3 115(3) . . ?
H1 B14 H3 106(4) . . ?
B13 B14 H4 133(2) . . ?
B10 B14 H4 103.2(19) . . ?
Ti1 B14 H4 47.1(18) . . ?
H1 B14 H4 107(4) . . ?
H3 B14 H4 112(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -1.1(5) . . . . ?
C10 C1 C2 C3 170.4(5) . . . . ?
Ti1 C1 C2 C3 -63.8(3) . . . . ?
C5 C1 C2 C9 -170.9(4) . . . . ?
C10 C1 C2 C9 0.6(8) . . . . ?
Ti1 C1 C2 C9 126.4(5) . . . . ?
C5 C1 C2 Ti1 62.7(3) . . . . ?
C10 C1 C2 Ti1 -125.8(5) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C9 C2 C3 C4 171.0(4) . . . . ?
Ti1 C2 C3 C4 -63.7(3) . . . . ?
C1 C2 C3 C8 -175.1(4) . . . . ?
C9 C2 C3 C8 -5.2(8) . . . . ?
Ti1 C2 C3 C8 120.1(5) . . . . ?
C1 C2 C3 Ti1 64.9(3) . . . . ?
C9 C2 C3 Ti1 -125.3(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C8 C3 C4 C5 175.4(5) . . . . ?
Ti1 C3 C4 C5 -66.1(3) . . . . ?
C2 C3 C4 C7 -176.3(4) . . . . ?
C8 C3 C4 C7 -0.1(7) . . . . ?
Ti1 C3 C4 C7 118.3(5) . . . . ?
C2 C3 C4 Ti1 65.3(3) . . . . ?
C8 C3 C4 Ti1 -118.5(5) . . . . ?
C3 C4 C5 C1 0.1(5) . . . . ?
C7 C4 C5 C1 175.5(4) . . . . ?
Ti1 C4 C5 C1 -66.1(3) . . . . ?
C3 C4 C5 C6 -174.5(4) . . . . ?
C7 C4 C5 C6 0.9(8) . . . . ?
Ti1 C4 C5 C6 119.3(5) . . . . ?
C3 C4 C5 Ti1 66.2(3) . . . . ?
C7 C4 C5 Ti1 -118.4(5) . . . . ?
C2 C1 C5 C4 0.6(5) . . . . ?
C10 C1 C5 C4 -171.2(5) . . . . ?
Ti1 C1 C5 C4 64.1(3) . . . . ?
C2 C1 C5 C6 175.4(4) . . . . ?
C10 C1 C5 C6 3.6(7) . . . . ?
Ti1 C1 C5 C6 -121.1(4) . . . . ?
C2 C1 C5 Ti1 -63.5(3) . . . . ?
C10 C1 C5 Ti1 124.6(5) . . . . ?
C15 C11 C12 C13 0.9(5) . . . . ?
C17 C11 C12 C13 -173.7(4) . . . . ?
Ti2 C11 C12 C13 65.2(3) . . . . ?
C15 C11 C12 C18 172.1(4) . . . . ?
C17 C11 C12 C18 -2.5(8) . . . . ?
Ti2 C11 C12 C18 -123.6(5) . . . . ?
C15 C11 C12 Ti2 -64.3(3) . . . . ?
C17 C11 C12 Ti2 121.1(5) . . . . ?
C11 C12 C13 C14 -1.0(5) . . . . ?
C18 C12 C13 C14 -172.1(5) . . . . ?
Ti2 C12 C13 C14 63.0(3) . . . . ?
C11 C12 C13 C19 169.2(4) . . . . ?
C18 C12 C13 C19 -1.8(8) . . . . ?
Ti2 C12 C13 C19 -126.7(5) . . . . ?
C11 C12 C13 Ti2 -64.0(3) . . . . ?
C18 C12 C13 Ti2 124.9(5) . . . . ?
C12 C13 C14 C15 0.7(5) . . . . ?
C19 C13 C14 C15 -169.9(4) . . . . ?
Ti2 C13 C14 C15 63.7(3) . . . . ?
C12 C13 C14 C20 176.5(4) . . . . ?
C19 C13 C14 C20 5.9(7) . . . . ?
Ti2 C13 C14 C20 -120.5(5) . . . . ?
C12 C13 C14 Ti2 -63.0(3) . . . . ?
C19 C13 C14 Ti2 126.4(5) . . . . ?
C12 C11 C15 C14 -0.5(5) . . . . ?
C17 C11 C15 C14 174.2(4) . . . . ?
Ti2 C11 C15 C14 -65.8(3) . . . . ?
C12 C11 C15 C16 -174.9(5) . . . . ?
C17 C11 C15 C16 -0.2(8) . . . . ?
Ti2 C11 C15 C16 119.8(5) . . . . ?
C12 C11 C15 Ti2 65.4(3) . . . . ?
C17 C11 C15 Ti2 -120.0(5) . . . . ?
C13 C14 C15 C11 -0.2(5) . . . . ?
C20 C14 C15 C11 -175.8(5) . . . . ?
Ti2 C14 C15 C11 65.3(3) . . . . ?
C13 C14 C15 C16 174.2(5) . . . . ?
C20 C14 C15 C16 -1.4(8) . . . . ?
Ti2 C14 C15 C16 -120.3(5) . . . . ?
C13 C14 C15 Ti2 -65.5(3) . . . . ?
C20 C14 C15 Ti2 118.8(5) . . . . ?
B8 B1 B2 B9 0.2(5) . . . . ?
B6 B1 B2 B9 100.0(4) . . . . ?
B5 B1 B2 B9 65.1(5) . . . . ?
Ti1 B1 B2 B9 -53.3(3) . . . . ?
B8 B1 B2 B6 -99.9(5) . . . . ?
B5 B1 B2 B6 -34.9(4) . . . . ?
Ti1 B1 B2 B6 -153.3(4) . . . . ?
B8 B1 B2 B3 -62.6(5) . . . . ?
B6 B1 B2 B3 37.3(4) . . . . ?
B5 B1 B2 B3 2.3(5) . . . . ?
Ti1 B1 B2 B3 -116.0(4) . . . . ?
B8 B1 B2 Ti1 53.4(3) . . . . ?
B6 B1 B2 Ti1 153.3(4) . . . . ?
B5 B1 B2 Ti1 118.4(4) . . . . ?
B9 B2 B3 B4 -100.2(4) . . . . ?
B6 B2 B3 B4 37.8(4) . . . . ?
B1 B2 B3 B4 0.2(5) . . . . ?
Ti1 B2 B3 B4 -75.0(5) . . . . ?
B9 B2 B3 B6 -138.1(5) . . . . ?
B1 B2 B3 B6 -37.6(4) . . . . ?
Ti1 B2 B3 B6 -112.8(5) . . . . ?
B6 B2 B3 B9 138.1(5) . . . . ?
B1 B2 B3 B9 100.4(4) . . . . ?
Ti1 B2 B3 B9 25.2(4) . . . . ?
B9 B2 B3 Ti2 -25.3(4) . . . . ?
B6 B2 B3 Ti2 112.7(5) . . . . ?
B1 B2 B3 Ti2 75.1(5) . . . . ?
Ti1 B2 B3 Ti2 -0.1(6) . . . . ?
B9 B3 B4 B6 -100.3(5) . . . . ?
B2 B3 B4 B6 -37.6(4) . . . . ?
Ti2 B3 B4 B6 -153.2(4) . . . . ?
B6 B3 B4 B7 99.4(5) . . . . ?
B9 B3 B4 B7 -0.9(6) . . . . ?
B2 B3 B4 B7 61.8(5) . . . . ?
Ti2 B3 B4 B7 -53.8(4) . . . . ?
B6 B3 B4 B5 34.9(4) . . . . ?
B9 B3 B4 B5 -65.4(5) . . . . ?
B2 B3 B4 B5 -2.7(6) . . . . ?
Ti2 B3 B4 B5 -118.3(4) . . . . ?
B6 B3 B4 Ti2 153.2(4) . . . . ?
B9 B3 B4 Ti2 52.9(3) . . . . ?
B2 B3 B4 Ti2 115.6(4) . . . . ?
B8 B1 B5 C21 -110.0(6) . . . . ?
B6 B1 B5 C21 110.5(6) . . . . ?
B2 B1 B5 C21 145.0(5) . . . . ?
Ti1 B1 B5 C21 -139.3(5) . . . . ?
B8 B1 B5 B7 39.1(4) . . . . ?
B6 B1 B5 B7 -100.4(5) . . . . ?
B2 B1 B5 B7 -65.9(5) . . . . ?
Ti1 B1 B5 B7 9.8(6) . . . . ?
B6 B1 B5 B8 -139.5(5) . . . . ?
B2 B1 B5 B8 -105.0(5) . . . . ?
Ti1 B1 B5 B8 -29.3(4) . . . . ?
B8 B1 B5 B6 139.5(5) . . . . ?
B2 B1 B5 B6 34.5(4) . . . . ?
Ti1 B1 B5 B6 110.2(5) . . . . ?
B8 B1 B5 B4 101.1(4) . . . . ?
B6 B1 B5 B4 -38.4(4) . . . . ?
B2 B1 B5 B4 -3.9(5) . . . . ?
Ti1 B1 B5 B4 71.8(5) . . . . ?
B3 B4 B5 C21 -144.4(6) . . . . ?
B6 B4 B5 C21 -109.8(7) . . . . ?
B7 B4 B5 C21 109.2(6) . . . . ?
Ti2 B4 B5 C21 138.2(5) . . . . ?
B3 B4 B5 B7 106.3(5) . . . . ?
B6 B4 B5 B7 141.0(4) . . . . ?
Ti2 B4 B5 B7 28.9(4) . . . . ?
B3 B4 B5 B8 65.6(5) . . . . ?
B6 B4 B5 B8 100.3(5) . . . . ?
B7 B4 B5 B8 -40.7(4) . . . . ?
Ti2 B4 B5 B8 -11.8(6) . . . . ?
B3 B4 B5 B1 4.0(6) . . . . ?
B6 B4 B5 B1 38.7(4) . . . . ?
B7 B4 B5 B1 -102.3(4) . . . . ?
Ti2 B4 B5 B1 -73.3(5) . . . . ?
B3 B4 B5 B6 -34.7(4) . . . . ?
B7 B4 B5 B6 -141.0(4) . . . . ?
Ti2 B4 B5 B6 -112.0(5) . . . . ?
B9 B3 B6 B4 100.5(5) . . . . ?
B2 B3 B6 B4 137.6(5) . . . . ?
Ti2 B3 B6 B4 29.9(4) . . . . ?
B4 B3 B6 B2 -137.6(5) . . . . ?
B9 B3 B6 B2 -37.1(4) . . . . ?
Ti2 B3 B6 B2 -107.7(4) . . . . ?
B4 B3 B6 B1 -99.4(5) . . . . ?
B9 B3 B6 B1 1.2(6) . . . . ?
B2 B3 B6 B1 38.2(4) . . . . ?
Ti2 B3 B6 B1 -69.5(6) . . . . ?
B4 B3 B6 B5 -35.0(4) . . . . ?
B9 B3 B6 B5 65.5(5) . . . . ?
B2 B3 B6 B5 102.6(5) . . . . ?
Ti2 B3 B6 B5 -5.2(6) . . . . ?
B7 B4 B6 B3 -107.0(5) . . . . ?
B5 B4 B6 B3 -142.0(4) . . . . ?
Ti2 B4 B6 B3 -30.0(4) . . . . ?
B3 B4 B6 B2 38.4(4) . . . . ?
B7 B4 B6 B2 -68.5(6) . . . . ?
B5 B4 B6 B2 -103.6(5) . . . . ?
Ti2 B4 B6 B2 8.4(6) . . . . ?
B3 B4 B6 B1 102.2(5) . . . . ?
B7 B4 B6 B1 -4.8(6) . . . . ?
B5 B4 B6 B1 -39.8(4) . . . . ?
Ti2 B4 B6 B1 72.2(6) . . . . ?
B3 B4 B6 B5 142.0(4) . . . . ?
B7 B4 B6 B5 35.0(4) . . . . ?
Ti2 B4 B6 B5 112.0(5) . . . . ?
B9 B2 B6 B3 37.1(4) . . . . ?
B1 B2 B6 B3 137.7(4) . . . . ?
Ti1 B2 B6 B3 107.7(4) . . . . ?
B9 B2 B6 B4 -0.8(6) . . . . ?
B1 B2 B6 B4 99.8(5) . . . . ?
B3 B2 B6 B4 -37.9(4) . . . . ?
Ti1 B2 B6 B4 69.8(6) . . . . ?
B9 B2 B6 B1 -100.6(4) . . . . ?
B3 B2 B6 B1 -137.7(4) . . . . ?
Ti1 B2 B6 B1 -30.0(4) . . . . ?
B9 B2 B6 B5 -65.7(5) . . . . ?
B1 B2 B6 B5 34.9(4) . . . . ?
B3 B2 B6 B5 -102.8(5) . . . . ?
Ti1 B2 B6 B5 4.9(6) . . . . ?
B8 B1 B6 B3 66.8(6) . . . . ?
B2 B1 B6 B3 -38.5(4) . . . . ?
B5 B1 B6 B3 103.4(5) . . . . ?
Ti1 B1 B6 B3 -9.4(6) . . . . ?
B8 B1 B6 B4 3.5(6) . . . . ?
B2 B1 B6 B4 -101.8(5) . . . . ?
B5 B1 B6 B4 40.1(4) . . . . ?
Ti1 B1 B6 B4 -72.7(6) . . . . ?
B8 B1 B6 B2 105.3(5) . . . . ?
B5 B1 B6 B2 141.9(4) . . . . ?
Ti1 B1 B6 B2 29.1(4) . . . . ?
B8 B1 B6 B5 -36.6(4) . . . . ?
B2 B1 B6 B5 -141.9(4) . . . . ?
Ti1 B1 B6 B5 -112.7(4) . . . . ?
C21 B5 B6 B3 147.5(5) . . . . ?
B7 B5 B6 B3 0.0(6) . . . . ?
B8 B5 B6 B3 -64.9(5) . . . . ?
B1 B5 B6 B3 -100.6(5) . . . . ?
B4 B5 B6 B3 34.7(4) . . . . ?
C21 B5 B6 B4 112.9(6) . . . . ?
B7 B5 B6 B4 -34.7(4) . . . . ?
B8 B5 B6 B4 -99.6(4) . . . . ?
B1 B5 B6 B4 -135.2(4) . . . . ?
C21 B5 B6 B2 -146.9(5) . . . . ?
B7 B5 B6 B2 65.6(5) . . . . ?
B8 B5 B6 B2 0.7(6) . . . . ?
B1 B5 B6 B2 -35.0(4) . . . . ?
B4 B5 B6 B2 100.3(5) . . . . ?
C21 B5 B6 B1 -111.9(6) . . . . ?
B7 B5 B6 B1 100.6(4) . . . . ?
B8 B5 B6 B1 35.7(4) . . . . ?
B4 B5 B6 B1 135.2(4) . . . . ?
C21 B5 B7 B4 -113.5(6) . . . . ?
B8 B5 B7 B4 134.8(4) . . . . ?
B1 B5 B7 B4 96.8(5) . . . . ?
B6 B5 B7 B4 34.3(4) . . . . ?
C21 B5 B7 B10 148.0(5) . . . . ?
B8 B5 B7 B10 36.2(4) . . . . ?
B1 B5 B7 B10 -1.7(6) . . . . ?
B6 B5 B7 B10 -64.3(5) . . . . ?
B4 B5 B7 B10 -98.6(4) . . . . ?
C21 B5 B7 B8 111.7(6) . . . . ?
B1 B5 B7 B8 -38.0(4) . . . . ?
B6 B5 B7 B8 -100.5(4) . . . . ?
B4 B5 B7 B8 -134.8(4) . . . . ?
C21 B5 B7 Ti2 -142.6(4) . . . . ?
B8 B5 B7 Ti2 105.6(4) . . . . ?
B1 B5 B7 Ti2 67.7(5) . . . . ?
B6 B5 B7 Ti2 5.2(6) . . . . ?
B4 B5 B7 Ti2 -29.2(4) . . . . ?
B3 B4 B7 B5 -100.4(5) . . . . ?
B6 B4 B7 B5 -35.5(4) . . . . ?
Ti2 B4 B7 B5 -154.1(4) . . . . ?
B3 B4 B7 B10 0.9(6) . . . . ?
B6 B4 B7 B10 65.8(5) . . . . ?
B5 B4 B7 B10 101.3(4) . . . . ?
Ti2 B4 B7 B10 -52.8(3) . . . . ?
B3 B4 B7 B8 -60.7(5) . . . . ?
B6 B4 B7 B8 4.2(5) . . . . ?
B5 B4 B7 B8 39.7(4) . . . . ?
Ti2 B4 B7 B8 -114.4(3) . . . . ?
B3 B4 B7 Ti2 53.7(4) . . . . ?
B6 B4 B7 Ti2 118.6(4) . . . . ?
B5 B4 B7 Ti2 154.1(4) . . . . ?
B6 B1 B8 B10 -63.7(5) . . . . ?
B2 B1 B8 B10 0.5(5) . . . . ?
B5 B1 B8 B10 -100.5(4) . . . . ?
Ti1 B1 B8 B10 53.3(3) . . . . ?
B6 B1 B8 B5 36.8(4) . . . . ?
B2 B1 B8 B5 101.0(5) . . . . ?
Ti1 B1 B8 B5 153.8(4) . . . . ?
B6 B1 B8 B7 -0.9(6) . . . . ?
B2 B1 B8 B7 63.2(5) . . . . ?
B5 B1 B8 B7 -37.7(4) . . . . ?
Ti1 B1 B8 B7 116.1(3) . . . . ?
B6 B1 B8 Ti1 -117.0(4) . . . . ?
B2 B1 B8 Ti1 -52.9(3) . . . . ?
B5 B1 B8 Ti1 -153.8(4) . . . . ?
C21 B5 B8 B1 111.9(6) . . . . ?
B7 B5 B8 B1 -136.9(4) . . . . ?
B6 B5 B8 B1 -35.7(4) . . . . ?
B4 B5 B8 B1 -97.3(5) . . . . ?
C21 B5 B8 B10 -147.7(5) . . . . ?
B7 B5 B8 B10 -36.6(4) . . . . ?
B1 B5 B8 B10 100.4(5) . . . . ?
B6 B5 B8 B10 64.6(5) . . . . ?
B4 B5 B8 B10 3.1(6) . . . . ?
C21 B5 B8 B7 -111.1(6) . . . . ?
B1 B5 B8 B7 136.9(4) . . . . ?
B6 B5 B8 B7 101.2(4) . . . . ?
B4 B5 B8 B7 39.6(4) . . . . ?
C21 B5 B8 Ti1 141.6(5) . . . . ?
B7 B5 B8 Ti1 -107.3(4) . . . . ?
B1 B5 B8 Ti1 29.6(4) . . . . ?
B6 B5 B8 Ti1 -6.1(6) . . . . ?
B4 B5 B8 Ti1 -67.7(5) . . . . ?
B5 B7 B8 B1 38.6(4) . . . . ?
B4 B7 B8 B1 -2.0(5) . . . . ?
B10 B7 B8 B1 -100.1(4) . . . . ?
Ti2 B7 B8 B1 -75.9(5) . . . . ?
B5 B7 B8 B10 138.7(4) . . . . ?
B4 B7 B8 B10 98.2(4) . . . . ?
Ti2 B7 B8 B10 24.3(3) . . . . ?
B4 B7 B8 B5 -40.6(4) . . . . ?
B10 B7 B8 B5 -138.7(4) . . . . ?
Ti2 B7 B8 B5 -114.5(4) . . . . ?
B5 B7 B8 Ti1 113.5(4) . . . . ?
B4 B7 B8 Ti1 72.9(5) . . . . ?
B10 B7 B8 Ti1 -25.2(3) . . . . ?
Ti2 B7 B8 Ti1 -1.0(5) . . . . ?
B6 B2 B9 B3 -36.9(4) . . . . ?
B1 B2 B9 B3 -100.1(5) . . . . ?
Ti1 B2 B9 B3 -155.9(4) . . . . ?
B6 B2 B9 B11 -172.6(4) . . . . ?
B1 B2 B9 B11 124.2(4) . . . . ?
B3 B2 B9 B11 -135.7(5) . . . . ?
Ti1 B2 B9 B11 68.4(3) . . . . ?
B6 B2 B9 B12 -113.7(6) . . . . ?
B1 B2 B9 B12 -176.8(5) . . . . ?
B3 B2 B9 B12 -76.8(6) . . . . ?
Ti1 B2 B9 B12 127.4(6) . . . . ?
B6 B2 B9 B10 62.4(5) . . . . ?
B1 B2 B9 B10 -0.7(5) . . . . ?
B3 B2 B9 B10 99.4(4) . . . . ?
Ti1 B2 B9 B10 -56.5(3) . . . . ?
B6 B2 B9 Ti1 118.9(4) . . . . ?
B1 B2 B9 Ti1 55.8(3) . . . . ?
B3 B2 B9 Ti1 155.9(4) . . . . ?
B6 B2 B9 Ti2 -7.7(6) . . . . ?
B1 B2 B9 Ti2 -70.8(5) . . . . ?
B3 B2 B9 Ti2 29.2(4) . . . . ?
Ti1 B2 B9 Ti2 -126.7(4) . . . . ?
B4 B3 B9 B2 100.5(5) . . . . ?
B6 B3 B9 B2 37.2(4) . . . . ?
Ti2 B3 B9 B2 155.7(4) . . . . ?
B4 B3 B9 B11 -179.0(6) . . . . ?
B6 B3 B9 B11 117.7(7) . . . . ?
B2 B3 B9 B11 80.5(7) . . . . ?
Ti2 B3 B9 B11 -123.8(6) . . . . ?
B4 B3 B9 B12 -123.7(5) . . . . ?
B6 B3 B9 B12 172.9(5) . . . . ?
B2 B3 B9 B12 135.7(5) . . . . ?
Ti2 B3 B9 B12 -68.6(3) . . . . ?
B4 B3 B9 B10 0.5(5) . . . . ?
B6 B3 B9 B10 -62.8(5) . . . . ?
B2 B3 B9 B10 -100.0(4) . . . . ?
Ti2 B3 B9 B10 55.7(3) . . . . ?
B4 B3 B9 Ti1 71.7(5) . . . . ?
B6 B3 B9 Ti1 8.3(6) . . . . ?
B2 B3 B9 Ti1 -28.8(4) . . . . ?
Ti2 B3 B9 Ti1 126.8(4) . . . . ?
B4 B3 B9 Ti2 -55.2(3) . . . . ?
B6 B3 B9 Ti2 -118.5(4) . . . . ?
B2 B3 B9 Ti2 -155.7(4) . . . . ?
B1 B8 B10 B14 -125.5(4) . . . . ?
B5 B8 B10 B14 170.5(4) . . . . ?
B7 B8 B10 B14 134.2(5) . . . . ?
Ti1 B8 B10 B14 -69.9(3) . . . . ?
B1 B8 B10 B13 178.8(5) . . . . ?
B5 B8 B10 B13 114.8(6) . . . . ?
B7 B8 B10 B13 78.6(6) . . . . ?
Ti1 B8 B10 B13 -125.5(6) . . . . ?
B1 B8 B10 B7 100.2(4) . . . . ?
B5 B8 B10 B7 36.2(4) . . . . ?
Ti1 B8 B10 B7 155.9(3) . . . . ?
B1 B8 B10 B9 -0.9(5) . . . . ?
B5 B8 B10 B9 -64.9(5) . . . . ?
B7 B8 B10 B9 -101.1(4) . . . . ?
Ti1 B8 B10 B9 54.8(3) . . . . ?
B1 B8 B10 Ti2 71.1(5) . . . . ?
B5 B8 B10 Ti2 7.1(6) . . . . ?
B7 B8 B10 Ti2 -29.1(4) . . . . ?
Ti1 B8 B10 Ti2 126.8(4) . . . . ?
B1 B8 B10 Ti1 -55.7(3) . . . . ?
B5 B8 B10 Ti1 -119.7(4) . . . . ?
B7 B8 B10 Ti1 -155.9(3) . . . . ?
B5 B7 B10 B14 -113.7(6) . . . . ?
B4 B7 B10 B14 -177.9(5) . . . . ?
B8 B7 B10 B14 -77.2(6) . . . . ?
Ti2 B7 B10 B14 126.5(6) . . . . ?
B5 B7 B10 B8 -36.5(4) . . . . ?
B4 B7 B10 B8 -100.7(4) . . . . ?
Ti2 B7 B10 B8 -156.2(3) . . . . ?
B5 B7 B10 B13 -171.5(4) . . . . ?
B4 B7 B10 B13 124.4(4) . . . . ?
B8 B7 B10 B13 -135.0(5) . . . . ?
Ti2 B7 B10 B13 68.8(3) . . . . ?
B5 B7 B10 B9 63.7(5) . . . . ?
B4 B7 B10 B9 -0.5(5) . . . . ?
B8 B7 B10 B9 100.1(4) . . . . ?
Ti2 B7 B10 B9 -56.1(3) . . . . ?
B5 B7 B10 Ti2 119.7(4) . . . . ?
B4 B7 B10 Ti2 55.6(3) . . . . ?
B8 B7 B10 Ti2 156.2(3) . . . . ?
B5 B7 B10 Ti1 -7.4(6) . . . . ?
B4 B7 B10 Ti1 -71.6(5) . . . . ?
B8 B7 B10 Ti1 29.1(4) . . . . ?
Ti2 B7 B10 Ti1 -127.1(4) . . . . ?
B2 B9 B11 B12 134.8(5) . . . . ?
B3 B9 B11 B12 71.7(7) . . . . ?
B10 B9 B11 B12 -107.7(5) . . . . ?
Ti1 B9 B11 B12 -159.7(4) . . . . ?
Ti2 B9 B11 B12 -30.2(5) . . . . ?
B2 B9 B11 Ti1 -65.5(3) . . . . ?
B3 B9 B11 Ti1 -128.5(6) . . . . ?
B12 B9 B11 Ti1 159.7(4) . . . . ?
B10 B9 B11 Ti1 52.0(3) . . . . ?
Ti2 B9 B11 Ti1 129.5(4) . . . . ?
Ti1 B11 B12 B9 -20.6(4) . . . . ?
B9 B11 B12 Ti2 25.2(4) . . . . ?
Ti1 B11 B12 Ti2 4.6(7) . . . . ?
B2 B9 B12 B11 -78.0(7) . . . . ?
B3 B9 B12 B11 -138.4(5) . . . . ?
B10 B9 B12 B11 106.2(5) . . . . ?
Ti1 B9 B12 B11 25.7(5) . . . . ?
Ti2 B9 B12 B11 155.1(4) . . . . ?
B2 B9 B12 Ti2 126.9(6) . . . . ?
B3 B9 B12 Ti2 66.5(3) . . . . ?
B11 B9 B12 Ti2 -155.1(4) . . . . ?
B10 B9 B12 Ti2 -48.9(3) . . . . ?
Ti1 B9 B12 Ti2 -129.4(4) . . . . ?
B8 B10 B13 B14 72.4(7) . . . . ?
B7 B10 B13 B14 134.2(5) . . . . ?
B9 B10 B13 B14 -108.0(5) . . . . ?
Ti2 B10 B13 B14 -158.9(5) . . . . ?
Ti1 B10 B13 B14 -29.7(5) . . . . ?
B14 B10 B13 Ti2 158.9(5) . . . . ?
B8 B10 B13 Ti2 -128.8(6) . . . . ?
B7 B10 B13 Ti2 -66.9(3) . . . . ?
B9 B10 B13 Ti2 50.9(3) . . . . ?
Ti1 B10 B13 Ti2 129.1(4) . . . . ?
Ti2 B13 B14 B10 -21.5(5) . . . . ?
B10 B13 B14 Ti1 24.2(5) . . . . ?
Ti2 B13 B14 Ti1 2.8(8) . . . . ?
B8 B10 B14 B13 -136.8(5) . . . . ?
B7 B10 B14 B13 -76.1(7) . . . . ?
B9 B10 B14 B13 106.7(5) . . . . ?
Ti2 B10 B14 B13 26.4(5) . . . . ?
Ti1 B10 B14 B13 156.1(5) . . . . ?
B8 B10 B14 Ti1 67.0(3) . . . . ?
B13 B10 B14 Ti1 -156.1(5) . . . . ?
B7 B10 B14 Ti1 127.8(6) . . . . ?
B9 B10 B14 Ti1 -49.4(4) . . . . ?
Ti2 B10 B14 Ti1 -129.8(4) . . . . ?

_refine_diff_density_max         0.334
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.057



