# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_TISE
_database_code_depnum_ccdc_archive 'CCDC 2321603'
loop_
_audit_author_name
_audit_author_address
'ELIAS JESU PACKIAM'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2023-12-24 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H51 B3 Te2 Ti3'
_chemical_formula_weight         843.03

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'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   8.2544(3)
_cell_length_b                   11.6397(5)
_cell_length_c                   18.6492(8)
_cell_angle_alpha                91.086(3)
_cell_angle_beta                 91.102(2)
_cell_angle_gamma                102.584(2)
_cell_volume                     1747.93(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8836
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      23.8

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.322
_shelx_estimated_absorpt_T_min   0.543
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.58
_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_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker kappa Apex2 CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19909
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0459
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.092
_diffrn_reflns_theta_max         25.382
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.943
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.943
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             6035
_reflns_number_gt                3913
_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       'APEX2 (Bruker, 2016)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_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)+(0.0538P)²+10.4685P] 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         6035
_refine_ls_number_parameters     529
_refine_ls_number_restraints     973
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1660
_refine_ls_wR_factor_gt          0.1397
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.069
_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
C1 C 0.5080(9) 0.3766(8) 0.0878(3) 0.061(2) Uani 1 1 d D U . . .
C2 C 0.4778(10) 0.2612(7) 0.0609(3) 0.061(2) Uani 1 1 d D U . . .
C3 C 0.3175(11) 0.2316(7) 0.0325(3) 0.063(2) Uani 1 1 d D U . . .
C4 C 0.2441(9) 0.3278(8) 0.0426(4) 0.060(2) Uani 1 1 d D U . . .
C5 C 0.3610(11) 0.4187(7) 0.0763(4) 0.059(2) Uani 1 1 d D U . . .
C6 C 0.6694(12) 0.4471(11) 0.1215(5) 0.094(4) Uani 1 1 d D U . . .
H6A H 0.722632 0.395775 0.148482 0.141 Uiso 1 1 calc R U . . .
H6B H 0.645894 0.507553 0.152820 0.141 Uiso 1 1 calc R U . . .
H6C H 0.741436 0.482620 0.084423 0.141 Uiso 1 1 calc R U . . .
C7 C 0.6062(15) 0.1826(11) 0.0611(6) 0.110(5) Uani 1 1 d D U . . .
H7A H 0.551156 0.102662 0.069750 0.165 Uiso 1 1 calc R U . . .
H7B H 0.688553 0.209721 0.098257 0.165 Uiso 1 1 calc R U . . .
H7C H 0.658735 0.186399 0.015482 0.165 Uiso 1 1 calc R U . . .
C8 C 0.2397(17) 0.1152(10) -0.0046(6) 0.119(5) Uani 1 1 d D U . . .
H8A H 0.245086 0.124080 -0.055655 0.179 Uiso 1 1 calc R U . . .
H8B H 0.125787 0.091343 0.008765 0.179 Uiso 1 1 calc R U . . .
H8C H 0.298902 0.056559 0.009469 0.179 Uiso 1 1 calc R U . . .
C9 C 0.0718(11) 0.3339(13) 0.0171(5) 0.101(4) Uani 1 1 d D U . . .
H9A H 0.027682 0.384345 0.049115 0.152 Uiso 1 1 calc R U . . .
H9B H 0.001609 0.256387 0.016404 0.152 Uiso 1 1 calc R U . . .
H9C H 0.076482 0.364868 -0.030308 0.152 Uiso 1 1 calc R U . . .
C10 C 0.3443(16) 0.5414(8) 0.0942(6) 0.090(4) Uani 1 1 d D U . . .
H10A H 0.401542 0.594332 0.059458 0.135 Uiso 1 1 calc R U . . .
H10B H 0.391602 0.564330 0.141070 0.135 Uiso 1 1 calc R U . . .
H10C H 0.228903 0.544366 0.093418 0.135 Uiso 1 1 calc R U . . .
C11 C 0.5125(13) 0.3721(8) 0.4115(5) 0.091(3) Uani 1 1 d D U . . .
C12 C 0.3604(15) 0.3729(9) 0.4374(4) 0.098(4) Uani 1 1 d D U . . .
C13 C 0.2986(10) 0.4595(10) 0.4040(6) 0.087(3) Uani 1 1 d D U . . .
C14 C 0.4176(13) 0.5136(7) 0.3546(5) 0.075(3) Uani 1 1 d D U . . .
C15 C 0.5481(10) 0.4562(8) 0.3607(5) 0.066(3) Uani 1 1 d D U . . .
C16 C 0.625(2) 0.2913(12) 0.4348(9) 0.177(7) Uani 1 1 d D U . . .
H16A H 0.641899 0.297768 0.485911 0.265 Uiso 1 1 calc R U . . .
H16B H 0.729724 0.313693 0.411843 0.265 Uiso 1 1 calc R U . . .
H16C H 0.573635 0.211405 0.421379 0.265 Uiso 1 1 calc R U . . .
C17 C 0.275(3) 0.2931(15) 0.4953(6) 0.222(9) Uani 1 1 d D U . . .
H17A H 0.217610 0.219405 0.473936 0.332 Uiso 1 1 calc R U . . .
H17B H 0.196551 0.330134 0.518927 0.332 Uiso 1 1 calc R U . . .
H17C H 0.356211 0.279487 0.529703 0.332 Uiso 1 1 calc R U . . .
C18 C 0.1363(16) 0.4937(17) 0.4158(10) 0.213(8) Uani 1 1 d D U . . .
H18A H 0.047712 0.434207 0.395115 0.319 Uiso 1 1 calc R U . . .
H18B H 0.137214 0.567518 0.393503 0.319 Uiso 1 1 calc R U . . .
H18C H 0.119833 0.501376 0.466343 0.319 Uiso 1 1 calc R U . . .
C19 C 0.414(2) 0.6150(10) 0.3068(7) 0.158(6) Uani 1 1 d D U . . .
H19A H 0.520676 0.639544 0.285212 0.237 Uiso 1 1 calc R U . . .
H19B H 0.390370 0.679220 0.334618 0.237 Uiso 1 1 calc R U . . .
H19C H 0.330328 0.591202 0.269973 0.237 Uiso 1 1 calc R U . . .
C20 C 0.7094(14) 0.4889(12) 0.3208(8) 0.146(6) Uani 1 1 d D U . . .
H20A H 0.784498 0.551392 0.346458 0.219 Uiso 1 1 calc R U . . .
H20B H 0.687455 0.514487 0.273617 0.219 Uiso 1 1 calc R U . . .
H20C H 0.758473 0.421517 0.316901 0.219 Uiso 1 1 calc R U . . .
C21 C 0.3599(18) -0.1187(9) 0.2536(8) 0.064(4) Uani 0.633(13) 1 d D U P A 1
C22 C 0.1878(18) -0.1579(8) 0.2491(7) 0.063(4) Uani 0.633(13) 1 d D U P A 1
C23 C 0.1230(14) -0.1404(8) 0.3163(8) 0.057(4) Uani 0.633(13) 1 d D U P A 1
C24 C 0.2552(18) -0.0886(10) 0.3633(6) 0.062(4) Uani 0.633(13) 1 d D U P A 1
C25 C 0.4029(15) -0.0742(11) 0.3239(9) 0.060(4) Uani 0.633(13) 1 d D U P A 1
C26 C 0.493(2) -0.1177(14) 0.1977(10) 0.095(7) Uani 0.633(13) 1 d D U P A 1
H26A H 0.476921 -0.194283 0.175135 0.142 Uiso 0.633(13) 1 calc R U P A 1
H26B H 0.600589 -0.097711 0.220684 0.142 Uiso 0.633(13) 1 calc R U P A 1
H26C H 0.484174 -0.060585 0.162215 0.142 Uiso 0.633(13) 1 calc R U P A 1
C27 C 0.086(3) -0.2139(12) 0.1834(10) 0.116(8) Uani 0.633(13) 1 d D U P A 1
H27A H 0.140832 -0.182427 0.140768 0.174 Uiso 0.633(13) 1 calc R U P A 1
H27B H -0.022233 -0.196956 0.184622 0.174 Uiso 0.633(13) 1 calc R U P A 1
H27C H 0.076776 -0.297599 0.183435 0.174 Uiso 0.633(13) 1 calc R U P A 1
C28 C -0.0589(17) -0.1721(12) 0.3356(12) 0.102(7) Uani 0.633(13) 1 d D U P A 1
H28A H -0.126636 -0.173441 0.292981 0.153 Uiso 0.633(13) 1 calc R U P A 1
H28B H -0.081861 -0.114514 0.369156 0.153 Uiso 0.633(13) 1 calc R U P A 1
H28C H -0.083311 -0.248311 0.356688 0.153 Uiso 0.633(13) 1 calc R U P A 1
C29 C 0.237(3) -0.0586(15) 0.4427(8) 0.103(7) Uani 0.633(13) 1 d D U P A 1
H29A H 0.261109 0.025318 0.449813 0.155 Uiso 0.633(13) 1 calc R U P A 1
H29B H 0.313315 -0.091350 0.471188 0.155 Uiso 0.633(13) 1 calc R U P A 1
H29C H 0.125610 -0.091142 0.456875 0.155 Uiso 0.633(13) 1 calc R U P A 1
C30 C 0.5769(19) -0.0274(15) 0.3546(12) 0.092(7) Uani 0.633(13) 1 d D U P A 1
H30A H 0.614281 -0.089266 0.378856 0.138 Uiso 0.633(13) 1 calc R U P A 1
H30B H 0.575824 0.036209 0.388014 0.138 Uiso 0.633(13) 1 calc R U P A 1
H30C H 0.650670 0.000470 0.316470 0.138 Uiso 0.633(13) 1 calc R U P A 1
Te1 Te 0.06196(13) 0.06365(11) 0.15226(7) 0.0491(5) Uani 0.545(2) 1 d . U P A 1
Te2 Te 0.5277(3) 0.2128(2) 0.26016(14) 0.0568(6) Uani 0.545(2) 1 d . U P A 1
B1 B 0.037(2) 0.1641(15) 0.3252(11) 0.046(4) Uani 0.635(2) 1 d D U P A 1
C21' C 0.399(2) -0.0927(12) 0.2488(12) 0.042(5) Uani 0.367(13) 1 d D U P A 2
C22' C 0.248(3) -0.1350(11) 0.2132(9) 0.048(5) Uani 0.367(13) 1 d D U P A 2
C23' C 0.1230(19) -0.1538(11) 0.2649(13) 0.048(5) Uani 0.367(13) 1 d D U P A 2
C24' C 0.197(3) -0.1230(15) 0.3326(10) 0.055(6) Uani 0.367(13) 1 d D U P A 2
C25' C 0.371(3) -0.0841(15) 0.3230(11) 0.050(6) Uani 0.367(13) 1 d D U P A 2
C26' C 0.573(3) -0.060(2) 0.2154(18) 0.090(10) Uani 0.367(13) 1 d D U P A 2
H26D H 0.630430 -0.122481 0.223465 0.135 Uiso 0.367(13) 1 calc R U P A 2
H26E H 0.634967 0.011492 0.237176 0.135 Uiso 0.367(13) 1 calc R U P A 2
H26F H 0.560630 -0.050334 0.164750 0.135 Uiso 0.367(13) 1 calc R U P A 2
C27' C 0.222(4) -0.158(2) 0.1319(11) 0.107(11) Uani 0.367(13) 1 d D U P A 2
H27D H 0.225424 -0.085012 0.108425 0.161 Uiso 0.367(13) 1 calc R U P A 2
H27E H 0.116584 -0.210414 0.122398 0.161 Uiso 0.367(13) 1 calc R U P A 2
H27F H 0.308962 -0.193328 0.114177 0.161 Uiso 0.367(13) 1 calc R U P A 2
C28' C -0.061(2) -0.2011(19) 0.247(2) 0.118(12) Uani 0.367(13) 1 d D U P A 2
H28D H -0.113684 -0.241475 0.287548 0.178 Uiso 0.367(13) 1 calc R U P A 2
H28E H -0.072142 -0.254715 0.206543 0.178 Uiso 0.367(13) 1 calc R U P A 2
H28F H -0.111597 -0.136805 0.235649 0.178 Uiso 0.367(13) 1 calc R U P A 2
C29' C 0.112(5) -0.130(2) 0.4043(15) 0.125(12) Uani 0.367(13) 1 d D U P A 2
H29D H 0.078574 -0.057221 0.414272 0.188 Uiso 0.367(13) 1 calc R U P A 2
H29E H 0.186970 -0.143429 0.441461 0.188 Uiso 0.367(13) 1 calc R U P A 2
H29F H 0.015402 -0.193482 0.402508 0.188 Uiso 0.367(13) 1 calc R U P A 2
C30' C 0.504(4) -0.043(2) 0.3816(15) 0.094(11) Uani 0.367(13) 1 d D U P A 2
H30D H 0.586591 -0.089264 0.378531 0.141 Uiso 0.367(13) 1 calc R U P A 2
H30E H 0.453775 -0.052429 0.427772 0.141 Uiso 0.367(13) 1 calc R U P A 2
H30F H 0.554461 0.038420 0.375207 0.141 Uiso 0.367(13) 1 calc R U P A 2
Te1' Te 0.5244(3) 0.1878(2) 0.23298(12) 0.0333(5) Uani 0.455(2) 1 d . U P A 2
Te2' Te 0.0847(2) 0.14265(15) 0.36650(11) 0.0481(7) Uani 0.365(2) 1 d . U P A 2
B1' B 0.025(3) 0.109(2) 0.1853(14) 0.046(5) Uani 0.455(2) 1 d D U P A 2
B2 B 0.0820(15) 0.3399(12) 0.2296(6) 0.047(3) Uani 0.910(2) 1 d D U P A 2
Te3' Te 0.1460(10) 0.4078(8) 0.2278(4) 0.053(3) Uani 0.090(2) 1 d . U P A 3
Ti1 Ti 0.29075(16) 0.26366(13) 0.15945(8) 0.0396(4) Uani 1 1 d D U . . .
Ti2 Ti 0.30907(16) 0.31549(14) 0.31504(8) 0.0445(4) Uani 1 1 d D U . . .
Ti3 Ti 0.23606(17) 0.05228(12) 0.26924(10) 0.0485(4) Uani 1 1 d D U . . .
B3 B 0.1032(10) 0.1993(8) 0.2467(6) 0.045(2) Uani 1 1 d D U . . .
H1B H 0.127(8) 0.229(6) 0.363(5) 0.044(10) Uiso 0.635(2) 1 d D U P A 1
H1A H 0.060(11) 0.074(4) 0.342(5) 0.043(10) Uiso 0.635(2) 1 d D U P A 1
H1C H -0.092(5) 0.166(7) 0.346(5) 0.049(10) Uiso 0.635(2) 1 d D U P A 1
H1'A H 0.089(13) 0.142(11) 0.133(4) 0.041(11) Uiso 0.455(2) 1 d D U P A 2
H1'B H 0.046(14) 0.015(5) 0.189(7) 0.042(11) Uiso 0.455(2) 1 d D U P A 2
H1'C H -0.114(5) 0.096(10) 0.172(6) 0.043(11) Uiso 0.455(2) 1 d D U P A 2
H2B H 0.138(6) 0.374(4) 0.1765(19) 0.048(9) Uiso 0.910(2) 1 d D U P A 2
H2A H 0.149(6) 0.406(3) 0.272(2) 0.050(10) Uiso 0.910(2) 1 d D U P A 2
H2C H -0.052(3) 0.349(4) 0.227(3) 0.049(9) Uiso 0.910(2) 1 d D U P A 2


_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
C1 C2 1.393(11) . ?
C1 C5 1.419(11) . ?
C1 C6 1.521(10) . ?
C1 Ti1 2.421(6) . ?
C2 C3 1.384(11) . ?
C2 C7 1.544(11) . ?
C2 Ti1 2.427(6) . ?
C3 C4 1.396(11) . ?
C3 C8 1.515(11) . ?
C3 Ti1 2.411(6) . ?
C4 C5 1.397(11) . ?
C4 C9 1.507(11) . ?
C4 Ti1 2.369(8) . ?
C5 C10 1.497(11) . ?
C5 Ti1 2.384(7) . ?
C11 C12 1.356(13) . ?
C11 C15 1.365(12) . ?
C11 C16 1.521(13) . ?
C11 Ti2 2.418(7) . ?
C12 C13 1.378(13) . ?
C12 C17 1.520(13) . ?
C12 Ti2 2.369(7) . ?
C13 C14 1.414(12) . ?
C13 C18 1.498(13) . ?
C13 Ti2 2.353(6) . ?
C14 C15 1.390(12) . ?
C14 C19 1.496(13) . ?
C14 Ti2 2.382(8) . ?
C15 C20 1.517(12) . ?
C15 Ti2 2.403(7) . ?
C21 C22 1.394(15) . ?
C21 C25 1.409(15) . ?
C21 C26 1.526(14) . ?
C21 Ti3 2.443(10) . ?
C22 C23 1.400(15) . ?
C22 C27 1.523(14) . ?
C22 Ti3 2.413(9) . ?
C23 C24 1.407(14) . ?
C23 C28 1.518(14) . ?
C23 Ti3 2.422(9) . ?
C24 C25 1.417(15) . ?
C24 C29 1.532(14) . ?
C24 Ti3 2.450(11) . ?
C25 C30 1.518(14) . ?
C25 Ti3 2.447(12) . ?
Te1 B3 2.312(10) . ?
Te1 Ti3 2.611(2) . ?
Te1 Ti1 2.6584(17) . ?
Te2 Ti2 2.588(3) . ?
Te2 Ti3 2.717(3) . ?
Te2 Ti1 2.847(3) . ?
B1 B3 1.60(2) . ?
B1 Ti3 2.535(18) . ?
B1 Ti2 2.547(15) . ?
C21' C22' 1.394(17) . ?
C21' C25' 1.415(18) . ?
C21' C26' 1.544(17) . ?
C21' Ti3 2.408(13) . ?
C22' C23' 1.407(17) . ?
C22' C27' 1.537(17) . ?
C22' Ti3 2.421(12) . ?
C23' C24' 1.399(18) . ?
C23' C28' 1.523(17) . ?
C23' Ti3 2.376(12) . ?
C24' C25' 1.420(18) . ?
C24' C29' 1.519(17) . ?
C24' Ti3 2.341(15) . ?
C25' C30' 1.528(17) . ?
C25' Ti3 2.355(15) . ?
Te1' Ti1 2.658(3) . ?
Te1' Ti3 2.660(3) . ?
Te1' Ti2 2.980(3) . ?
Te2' B3 2.341(11) . ?
Te2' Ti3 2.558(2) . ?
Te2' Ti2 2.630(2) . ?
B1' B3 1.57(3) . ?
B1' Ti3 2.52(2) . ?
B1' Ti1 2.57(2) . ?
B2 B3 1.718(17) . ?
B2 Ti1 2.485(11) . ?
B2 Ti2 2.503(12) . ?
Te3' B3 2.409(13) . ?
Te3' Ti2 2.495(8) . ?
Te3' Ti1 2.592(7) . ?
Ti1 B3 2.289(9) . ?
Ti2 B3 2.279(9) . ?
Ti3 B3 2.266(10) . ?

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
C2 C1 C5 107.4(6) . . ?
C2 C1 C6 127.0(9) . . ?
C5 C1 C6 125.6(9) . . ?
C2 C1 Ti1 73.5(3) . . ?
C5 C1 Ti1 71.4(4) . . ?
C6 C1 Ti1 121.8(4) . . ?
C3 C2 C1 108.8(7) . . ?
C3 C2 C7 126.5(9) . . ?
C1 C2 C7 124.7(9) . . ?
C3 C2 Ti1 72.8(3) . . ?
C1 C2 Ti1 73.1(3) . . ?
C7 C2 Ti1 121.8(4) . . ?
C2 C3 C4 108.2(7) . . ?
C2 C3 C8 125.0(9) . . ?
C4 C3 C8 126.7(9) . . ?
C2 C3 Ti1 74.0(3) . . ?
C4 C3 Ti1 71.4(4) . . ?
C8 C3 Ti1 121.8(4) . . ?
C3 C4 C5 108.2(7) . . ?
C3 C4 C9 125.4(9) . . ?
C5 C4 C9 126.3(9) . . ?
C3 C4 Ti1 74.7(4) . . ?
C5 C4 Ti1 73.5(4) . . ?
C9 C4 Ti1 120.6(5) . . ?
C4 C5 C1 107.4(7) . . ?
C4 C5 C10 128.1(9) . . ?
C1 C5 C10 124.3(9) . . ?
C4 C5 Ti1 72.3(4) . . ?
C1 C5 Ti1 74.3(4) . . ?
C10 C5 Ti1 121.8(5) . . ?
C12 C11 C15 108.4(8) . . ?
C12 C11 C16 126.0(13) . . ?
C15 C11 C16 125.6(13) . . ?
C12 C11 Ti2 71.6(3) . . ?
C15 C11 Ti2 73.0(4) . . ?
C16 C11 Ti2 121.3(4) . . ?
C11 C12 C13 108.9(8) . . ?
C11 C12 C17 125.2(15) . . ?
C13 C12 C17 125.8(15) . . ?
C11 C12 Ti2 75.5(4) . . ?
C13 C12 Ti2 72.4(3) . . ?
C17 C12 Ti2 119.7(4) . . ?
C12 C13 C14 107.6(7) . . ?
C12 C13 C18 128.1(14) . . ?
C14 C13 C18 124.3(14) . . ?
C12 C13 Ti2 73.7(3) . . ?
C14 C13 Ti2 73.8(4) . . ?
C18 C13 Ti2 118.2(4) . . ?
C15 C14 C13 105.7(8) . . ?
C15 C14 C19 125.0(12) . . ?
C13 C14 C19 129.3(12) . . ?
C15 C14 Ti2 74.0(4) . . ?
C13 C14 Ti2 71.5(4) . . ?
C19 C14 Ti2 121.5(6) . . ?
C11 C15 C14 109.3(8) . . ?
C11 C15 C20 125.7(11) . . ?
C14 C15 C20 124.8(11) . . ?
C11 C15 Ti2 74.1(4) . . ?
C14 C15 Ti2 72.3(4) . . ?
C20 C15 Ti2 123.3(6) . . ?
C22 C21 C25 108.0(9) . . ?
C22 C21 C26 131.1(15) . . ?
C25 C21 C26 120.9(15) . . ?
C22 C21 Ti3 72.1(4) . . ?
C25 C21 Ti3 73.4(5) . . ?
C26 C21 Ti3 120.0(5) . . ?
C21 C22 C23 108.4(9) . . ?
C21 C22 C27 126.3(15) . . ?
C23 C22 C27 125.3(15) . . ?
C21 C22 Ti3 74.5(4) . . ?
C23 C22 Ti3 73.5(4) . . ?
C27 C22 Ti3 119.5(5) . . ?
C22 C23 C24 108.5(9) . . ?
C22 C23 C28 126.0(15) . . ?
C24 C23 C28 125.5(14) . . ?
C22 C23 Ti3 72.8(4) . . ?
C24 C23 Ti3 74.3(5) . . ?
C28 C23 Ti3 119.1(5) . . ?
C23 C24 C25 107.1(9) . . ?
C23 C24 C29 124.8(14) . . ?
C25 C24 C29 128.1(14) . . ?
C23 C24 Ti3 72.1(5) . . ?
C25 C24 Ti3 73.1(5) . . ?
C29 C24 Ti3 121.7(7) . . ?
C21 C25 C24 108.0(9) . . ?
C21 C25 C30 126.8(15) . . ?
C24 C25 C30 125.0(15) . . ?
C21 C25 Ti3 73.1(5) . . ?
C24 C25 Ti3 73.3(5) . . ?
C30 C25 Ti3 122.9(7) . . ?
B3 Te1 Ti3 54.4(3) . . ?
B3 Te1 Ti1 54.3(2) . . ?
Ti3 Te1 Ti1 74.58(5) . . ?
Ti2 Te2 Ti3 71.24(7) . . ?
Ti2 Te2 Ti1 65.46(7) . . ?
Ti3 Te2 Ti1 69.98(7) . . ?
B3 B1 Ti3 61.6(7) . . ?
B3 B1 Ti2 61.8(6) . . ?
Ti3 B1 Ti2 74.9(4) . . ?
C22' C21' C25' 108.4(10) . . ?
C22' C21' C26' 127(2) . . ?
C25' C21' C26' 124(2) . . ?
C22' C21' Ti3 73.7(5) . . ?
C25' C21' Ti3 70.7(6) . . ?
C26' C21' Ti3 121.8(6) . . ?
C21' C22' C23' 107.9(10) . . ?
C21' C22' C27' 126(2) . . ?
C23' C22' C27' 126(2) . . ?
C21' C22' Ti3 72.7(5) . . ?
C23' C22' Ti3 71.2(5) . . ?
C27' C22' Ti3 122.3(6) . . ?
C24' C23' C22' 108.7(10) . . ?
C24' C23' C28' 127(2) . . ?
C22' C23' C28' 124(2) . . ?
C24' C23' Ti3 71.4(6) . . ?
C22' C23' Ti3 74.7(5) . . ?
C28' C23' Ti3 120.4(6) . . ?
C23' C24' C25' 107.5(10) . . ?
C23' C24' C29' 127(2) . . ?
C25' C24' C29' 125(2) . . ?
C23' C24' Ti3 74.1(6) . . ?
C25' C24' Ti3 72.9(6) . . ?
C29' C24' Ti3 119.1(8) . . ?
C21' C25' C24' 107.5(10) . . ?
C21' C25' C30' 126(2) . . ?
C24' C25' C30' 127(2) . . ?
C21' C25' Ti3 74.8(6) . . ?
C24' C25' Ti3 71.9(6) . . ?
C30' C25' Ti3 120.0(8) . . ?
Ti1 Te1' Ti3 73.77(8) . . ?
Ti1 Te1' Ti2 62.71(7) . . ?
Ti3 Te1' Ti2 66.18(7) . . ?
B3 Te2' Ti3 54.9(2) . . ?
B3 Te2' Ti2 54.2(2) . . ?
Ti3 Te2' Ti2 73.13(6) . . ?
B3 B1' Ti3 62.3(9) . . ?
B3 B1' Ti1 61.6(8) . . ?
Ti3 B1' Ti1 77.6(6) . . ?
B3 B2 Ti1 62.9(5) . . ?
B3 B2 Ti2 62.1(5) . . ?
Ti1 B2 Ti2 72.4(3) . . ?
B3 Te3' Ti2 55.4(3) . . ?
B3 Te3' Ti1 54.3(3) . . ?
Ti2 Te3' Ti1 70.77(19) . . ?
B3 Ti1 C4 129.2(3) . . ?
B3 Ti1 C5 140.5(3) . . ?
C4 Ti1 C5 34.2(3) . . ?
B3 Ti1 C3 138.0(3) . . ?
C4 Ti1 C3 33.9(3) . . ?
C5 Ti1 C3 56.3(3) . . ?
B3 Ti1 C1 165.0(3) . . ?
C4 Ti1 C1 56.6(3) . . ?
C5 Ti1 C1 34.3(3) . . ?
C3 Ti1 C1 55.7(2) . . ?
B3 Ti1 C2 160.7(3) . . ?
C4 Ti1 C2 56.0(3) . . ?
C5 Ti1 C2 56.2(2) . . ?
C3 Ti1 C2 33.3(3) . . ?
C1 Ti1 C2 33.4(3) . . ?
B3 Ti1 B2 41.9(4) . . ?
C4 Ti1 B2 101.9(4) . . ?
C5 Ti1 B2 99.2(4) . . ?
C3 Ti1 B2 132.2(4) . . ?
C1 Ti1 B2 127.0(4) . . ?
C2 Ti1 B2 155.0(4) . . ?
B3 Ti1 B1' 37.0(6) . . ?
C4 Ti1 B1' 104.4(6) . . ?
C5 Ti1 B1' 134.7(6) . . ?
C3 Ti1 B1' 101.4(6) . . ?
C1 Ti1 B1' 157.1(6) . . ?
C2 Ti1 B1' 127.3(7) . . ?
B2 Ti1 B1' 65.3(7) . . ?
B3 Ti1 Te3' 58.7(3) . . ?
C4 Ti1 Te3' 96.7(3) . . ?
C5 Ti1 Te3' 84.7(3) . . ?
C3 Ti1 Te3' 130.5(3) . . ?
C1 Ti1 Te3' 108.8(3) . . ?
C2 Ti1 Te3' 140.1(3) . . ?
B3 Ti1 Te1 55.1(2) . . ?
C4 Ti1 Te1 97.1(2) . . ?
C5 Ti1 Te1 131.1(2) . . ?
C3 Ti1 Te1 85.19(18) . . ?
C1 Ti1 Te1 139.8(2) . . ?
C2 Ti1 Te1 107.8(2) . . ?
B3 Ti1 Te1' 90.5(3) . . ?
C4 Ti1 Te1' 138.9(2) . . ?
C5 Ti1 Te1' 121.2(2) . . ?
C3 Ti1 Te1' 110.4(2) . . ?
C1 Ti1 Te1' 88.2(2) . . ?
C2 Ti1 Te1' 83.0(2) . . ?
B2 Ti1 Te1' 117.2(3) . . ?
B1' Ti1 Te1' 103.1(6) . . ?
B3 Ti1 Te2 84.5(3) . . ?
C4 Ti1 Te2 146.3(2) . . ?
C5 Ti1 Te2 121.9(2) . . ?
C3 Ti1 Te2 121.0(2) . . ?
C1 Ti1 Te2 91.5(2) . . ?
C2 Ti1 Te2 91.7(2) . . ?
Te1 Ti1 Te2 102.70(8) . . ?
B3 Ti2 C13 130.8(3) . . ?
B3 Ti2 C12 137.8(3) . . ?
C13 Ti2 C12 33.9(3) . . ?
B3 Ti2 C14 143.1(4) . . ?
C13 Ti2 C14 34.7(3) . . ?
C12 Ti2 C14 56.6(3) . . ?
B3 Ti2 C15 166.7(3) . . ?
C13 Ti2 C15 56.0(3) . . ?
C12 Ti2 C15 55.1(3) . . ?
C14 Ti2 C15 33.8(3) . . ?
B3 Ti2 C11 158.8(4) . . ?
C13 Ti2 C11 55.6(3) . . ?
C12 Ti2 C11 32.9(3) . . ?
C14 Ti2 C11 55.8(3) . . ?
C15 Ti2 C11 32.9(3) . . ?
B3 Ti2 Te3' 60.4(3) . . ?
C13 Ti2 Te3' 92.1(4) . . ?
C12 Ti2 Te3' 125.4(4) . . ?
C14 Ti2 Te3' 83.8(3) . . ?
C15 Ti2 Te3' 111.0(3) . . ?
C11 Ti2 Te3' 139.6(3) . . ?
B3 Ti2 B2 41.8(4) . . ?
C13 Ti2 B2 101.9(4) . . ?
C12 Ti2 B2 131.0(5) . . ?
C14 Ti2 B2 101.5(4) . . ?
C15 Ti2 B2 130.5(4) . . ?
C11 Ti2 B2 156.1(4) . . ?
B3 Ti2 B1 38.3(5) . . ?
C13 Ti2 B1 104.9(5) . . ?
C12 Ti2 B1 99.9(5) . . ?
C14 Ti2 B1 136.7(5) . . ?
C15 Ti2 B1 154.9(5) . . ?
C11 Ti2 B1 124.6(6) . . ?
B3 Ti2 Te2 91.0(2) . . ?
C13 Ti2 Te2 138.1(2) . . ?
C12 Ti2 Te2 114.3(4) . . ?
C14 Ti2 Te2 114.1(3) . . ?
C15 Ti2 Te2 83.9(2) . . ?
C11 Ti2 Te2 84.5(3) . . ?
B1 Ti2 Te2 108.7(4) . . ?
B3 Ti2 Te2' 56.4(3) . . ?
C13 Ti2 Te2' 98.3(3) . . ?
C12 Ti2 Te2' 83.9(2) . . ?
C14 Ti2 Te2' 133.0(3) . . ?
C15 Ti2 Te2' 136.8(2) . . ?
C11 Ti2 Te2' 104.7(3) . . ?
B2 Ti2 Te2' 85.0(3) . . ?
B3 Ti2 Ti1 50.0(2) . . ?
C13 Ti2 Ti1 144.7(4) . . ?
C12 Ti2 Ti1 172.2(3) . . ?
C14 Ti2 Ti1 117.9(3) . . ?
C15 Ti2 Ti1 117.2(2) . . ?
C11 Ti2 Ti1 140.2(3) . . ?
Te3' Ti2 Ti1 56.16(17) . . ?
B2 Ti2 Ti1 53.5(3) . . ?
B1 Ti2 Ti1 87.8(5) . . ?
Te2 Ti2 Ti1 61.52(7) . . ?
Te2' Ti2 Ti1 103.44(7) . . ?
B3 Ti3 C24' 139.5(5) . . ?
B3 Ti3 C25' 165.4(6) . . ?
C24' Ti3 C25' 35.2(5) . . ?
B3 Ti3 C23' 127.8(4) . . ?
C24' Ti3 C23' 34.5(4) . . ?
C25' Ti3 C23' 57.4(5) . . ?
B3 Ti3 C21' 159.5(6) . . ?
C24' Ti3 C21' 57.5(5) . . ?
C25' Ti3 C21' 34.5(5) . . ?
C23' Ti3 C21' 56.5(4) . . ?
B3 Ti3 C22 137.8(4) . . ?
B3 Ti3 C22' 136.1(5) . . ?
C24' Ti3 C22' 57.2(5) . . ?
C25' Ti3 C22' 56.9(5) . . ?
C23' Ti3 C22' 34.1(4) . . ?
C21' Ti3 C22' 33.5(4) . . ?
B3 Ti3 C23 128.4(3) . . ?
C22 Ti3 C23 33.7(4) . . ?
B3 Ti3 C21 162.0(5) . . ?
C22 Ti3 C21 33.4(4) . . ?
C23 Ti3 C21 55.5(4) . . ?
B3 Ti3 C25 164.2(4) . . ?
C22 Ti3 C25 55.6(4) . . ?
C23 Ti3 C25 55.6(4) . . ?
C21 Ti3 C25 33.5(4) . . ?
B3 Ti3 C24 139.2(4) . . ?
C22 Ti3 C24 55.9(4) . . ?
C23 Ti3 C24 33.6(3) . . ?
C21 Ti3 C24 55.7(4) . . ?
C25 Ti3 C24 33.6(4) . . ?
B3 Ti3 B1' 37.7(6) . . ?
C24' Ti3 B1' 125.4(8) . . ?
C25' Ti3 B1' 153.4(7) . . ?
C23' Ti3 B1' 96.9(7) . . ?
C21' Ti3 B1' 127.8(8) . . ?
C22' Ti3 B1' 98.5(7) . . ?
B1' B3 B2 112.5(12) . . ?
B1' B3 Ti3 79.9(10) . . ?
B1 B3 Ti3 79.9(8) . . ?
B2 B3 Ti3 157.5(6) . . ?
B1' B3 Ti2 156.9(11) . . ?
B1 B3 Ti2 80.0(8) . . ?
B2 B3 Ti2 76.1(5) . . ?
Ti3 B3 Ti2 85.7(3) . . ?
B1' B3 Ti1 81.4(10) . . ?
B1 B3 Ti1 158.0(9) . . ?
B2 B3 Ti1 75.2(5) . . ?
Ti3 B3 Ti1 89.0(3) . . ?
Ti2 B3 Ti1 80.3(3) . . ?
B1 B3 Te1 121.6(8) . . ?
Ti3 B3 Te1 69.5(3) . . ?
Ti2 B3 Te1 141.5(4) . . ?
Ti1 B3 Te1 70.6(3) . . ?
B1' B3 Te2' 120.1(10) . . ?
B2 B3 Te2' 116.6(6) . . ?
Ti3 B3 Te2' 67.4(3) . . ?
Ti2 B3 Te2' 69.4(3) . . ?
Ti1 B3 Te2' 142.3(4) . . ?
Ti3 B3 Te3' 143.5(4) . . ?
Ti2 B3 Te3' 64.2(3) . . ?
Ti1 B3 Te3' 66.9(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 0.7(3) . . . . ?
C6 C1 C2 C3 -177.7(4) . . . . ?
Ti1 C1 C2 C3 64.5(2) . . . . ?
C5 C1 C2 C7 178.8(5) . . . . ?
C6 C1 C2 C7 0.4(6) . . . . ?
Ti1 C1 C2 C7 -117.4(4) . . . . ?
C5 C1 C2 Ti1 -63.8(4) . . . . ?
C6 C1 C2 Ti1 117.8(5) . . . . ?
C1 C2 C3 C4 -1.1(3) . . . . ?
C7 C2 C3 C4 -179.2(5) . . . . ?
Ti1 C2 C3 C4 63.6(4) . . . . ?
C1 C2 C3 C8 177.4(4) . . . . ?
C7 C2 C3 C8 -0.7(6) . . . . ?
Ti1 C2 C3 C8 -117.9(5) . . . . ?
C1 C2 C3 Ti1 -64.7(2) . . . . ?
C7 C2 C3 Ti1 117.2(5) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C8 C3 C4 C5 -177.4(6) . . . . ?
Ti1 C3 C4 C5 66.4(5) . . . . ?
C2 C3 C4 C9 177.7(6) . . . . ?
C8 C3 C4 C9 -0.7(10) . . . . ?
Ti1 C3 C4 C9 -116.9(7) . . . . ?
C2 C3 C4 Ti1 -65.3(3) . . . . ?
C8 C3 C4 Ti1 116.3(5) . . . . ?
C3 C4 C5 C1 -0.6(7) . . . . ?
C9 C4 C5 C1 -177.3(6) . . . . ?
Ti1 C4 C5 C1 66.6(4) . . . . ?
C3 C4 C5 C10 175.9(7) . . . . ?
C9 C4 C5 C10 -0.7(12) . . . . ?
Ti1 C4 C5 C10 -116.9(8) . . . . ?
C3 C4 C5 Ti1 -67.2(4) . . . . ?
C9 C4 C5 Ti1 116.2(7) . . . . ?
C2 C1 C5 C4 0.0(6) . . . . ?
C6 C1 C5 C4 178.4(5) . . . . ?
Ti1 C1 C5 C4 -65.2(5) . . . . ?
C2 C1 C5 C10 -176.8(6) . . . . ?
C6 C1 C5 C10 1.7(10) . . . . ?
Ti1 C1 C5 C10 118.0(7) . . . . ?
C2 C1 C5 Ti1 65.2(3) . . . . ?
C6 C1 C5 Ti1 -116.3(5) . . . . ?
C15 C11 C12 C13 -1.1(4) . . . . ?
C16 C11 C12 C13 179.0(5) . . . . ?
Ti2 C11 C12 C13 -65.2(3) . . . . ?
C15 C11 C12 C17 -179.5(6) . . . . ?
C16 C11 C12 C17 0.6(7) . . . . ?
Ti2 C11 C12 C17 116.4(5) . . . . ?
C15 C11 C12 Ti2 64.2(4) . . . . ?
C16 C11 C12 Ti2 -115.8(5) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C17 C12 C13 C14 179.2(6) . . . . ?
Ti2 C12 C13 C14 -66.5(4) . . . . ?
C11 C12 C13 C18 -179.3(5) . . . . ?
C17 C12 C13 C18 -0.9(7) . . . . ?
Ti2 C12 C13 C18 113.4(5) . . . . ?
C11 C12 C13 Ti2 67.3(2) . . . . ?
C17 C12 C13 Ti2 -114.3(5) . . . . ?
C12 C13 C14 C15 -0.2(6) . . . . ?
C18 C13 C14 C15 179.9(6) . . . . ?
Ti2 C13 C14 C15 -66.6(5) . . . . ?
C12 C13 C14 C19 -177.6(7) . . . . ?
C18 C13 C14 C19 2.5(11) . . . . ?
Ti2 C13 C14 C19 116.0(8) . . . . ?
C12 C13 C14 Ti2 66.4(3) . . . . ?
C18 C13 C14 Ti2 -113.5(5) . . . . ?
C12 C11 C15 C14 0.9(6) . . . . ?
C16 C11 C15 C14 -179.1(6) . . . . ?
Ti2 C11 C15 C14 64.2(5) . . . . ?
C12 C11 C15 C20 176.9(6) . . . . ?
C16 C11 C15 C20 -3.2(10) . . . . ?
Ti2 C11 C15 C20 -119.9(8) . . . . ?
C12 C11 C15 Ti2 -63.3(3) . . . . ?
C16 C11 C15 Ti2 116.7(5) . . . . ?
C13 C14 C15 C11 -0.4(7) . . . . ?
C19 C14 C15 C11 177.1(7) . . . . ?
Ti2 C14 C15 C11 -65.4(5) . . . . ?
C13 C14 C15 C20 -176.4(7) . . . . ?
C19 C14 C15 C20 1.1(12) . . . . ?
Ti2 C14 C15 C20 118.6(8) . . . . ?
C13 C14 C15 Ti2 64.9(4) . . . . ?
C19 C14 C15 Ti2 -117.5(8) . . . . ?
C25 C21 C22 C23 -1.1(4) . . . . ?
C26 C21 C22 C23 179.2(5) . . . . ?
Ti3 C21 C22 C23 -66.3(3) . . . . ?
C25 C21 C22 C27 -179.4(6) . . . . ?
C26 C21 C22 C27 0.9(7) . . . . ?
Ti3 C21 C22 C27 115.4(6) . . . . ?
C25 C21 C22 Ti3 65.2(5) . . . . ?
C26 C21 C22 Ti3 -114.5(6) . . . . ?
C21 C22 C23 C24 0.6(4) . . . . ?
C27 C22 C23 C24 178.9(6) . . . . ?
Ti3 C22 C23 C24 -66.3(5) . . . . ?
C21 C22 C23 C28 -179.3(5) . . . . ?
C27 C22 C23 C28 -1.0(7) . . . . ?
Ti3 C22 C23 C28 113.8(5) . . . . ?
C21 C22 C23 Ti3 66.9(3) . . . . ?
C27 C22 C23 Ti3 -114.8(5) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C28 C23 C24 C25 180.0(6) . . . . ?
Ti3 C23 C24 C25 -65.2(6) . . . . ?
C22 C23 C24 C29 -178.1(7) . . . . ?
C28 C23 C24 C29 1.8(12) . . . . ?
Ti3 C23 C24 C29 116.6(9) . . . . ?
C22 C23 C24 Ti3 65.3(4) . . . . ?
C28 C23 C24 Ti3 -114.8(6) . . . . ?
C22 C21 C25 C24 1.2(7) . . . . ?
C26 C21 C25 C24 -179.1(6) . . . . ?
Ti3 C21 C25 C24 65.5(6) . . . . ?
C22 C21 C25 C30 176.9(8) . . . . ?
C26 C21 C25 C30 -3.4(12) . . . . ?
Ti3 C21 C25 C30 -118.8(10) . . . . ?
C22 C21 C25 Ti3 -64.3(4) . . . . ?
C26 C21 C25 Ti3 115.4(5) . . . . ?
C23 C24 C25 C21 -0.8(9) . . . . ?
C29 C24 C25 C21 177.3(8) . . . . ?
Ti3 C24 C25 C21 -65.3(6) . . . . ?
C23 C24 C25 C30 -176.6(8) . . . . ?
C29 C24 C25 C30 1.5(15) . . . . ?
Ti3 C24 C25 C30 118.9(9) . . . . ?
C23 C24 C25 Ti3 64.6(5) . . . . ?
C29 C24 C25 Ti3 -117.3(10) . . . . ?
C25' C21' C22' C23' -0.3(4) . . . . ?
C26' C21' C22' C23' 179.2(5) . . . . ?
Ti3 C21' C22' C23' -62.9(4) . . . . ?
C25' C21' C22' C27' -179.7(7) . . . . ?
C26' C21' C22' C27' -0.2(7) . . . . ?
Ti3 C21' C22' C27' 117.7(6) . . . . ?
C25' C21' C22' Ti3 62.6(6) . . . . ?
C26' C21' C22' Ti3 -117.9(7) . . . . ?
C21' C22' C23' C24' 0.1(4) . . . . ?
C27' C22' C23' C24' 179.5(7) . . . . ?
Ti3 C22' C23' C24' -63.8(6) . . . . ?
C21' C22' C23' C28' -179.5(5) . . . . ?
C27' C22' C23' C28' -0.1(7) . . . . ?
Ti3 C22' C23' C28' 116.6(7) . . . . ?
C21' C22' C23' Ti3 63.9(4) . . . . ?
C27' C22' C23' Ti3 -116.7(7) . . . . ?
C22' C23' C24' C25' 0.1(8) . . . . ?
C28' C23' C24' C25' 179.7(7) . . . . ?
Ti3 C23' C24' C25' -65.8(7) . . . . ?
C22' C23' C24' C29' -179.3(8) . . . . ?
C28' C23' C24' C29' 0.3(13) . . . . ?
Ti3 C23' C24' C29' 114.8(11) . . . . ?
C22' C23' C24' Ti3 65.9(5) . . . . ?
C28' C23' C24' Ti3 -114.5(7) . . . . ?
C22' C21' C25' C24' 0.4(8) . . . . ?
C26' C21' C25' C24' -179.2(7) . . . . ?
Ti3 C21' C25' C24' 65.0(7) . . . . ?
C22' C21' C25' C30' 179.1(8) . . . . ?
C26' C21' C25' C30' -0.4(13) . . . . ?
Ti3 C21' C25' C30' -116.3(11) . . . . ?
C22' C21' C25' Ti3 -64.6(5) . . . . ?
C26' C21' C25' Ti3 115.9(6) . . . . ?
C23' C24' C25' C21' -0.3(10) . . . . ?
C29' C24' C25' C21' 179.1(9) . . . . ?
Ti3 C24' C25' C21' -66.9(7) . . . . ?
C23' C24' C25' C30' -179.0(9) . . . . ?
C29' C24' C25' C30' 0.4(16) . . . . ?
Ti3 C24' C25' C30' 114.4(11) . . . . ?
C23' C24' C25' Ti3 66.6(7) . . . . ?
C29' C24' C25' Ti3 -114.0(11) . . . . ?
Ti3 B1' B3 B2 160.4(8) . . . . ?
Ti1 B1' B3 B2 69.9(8) . . . . ?
Ti1 B1' B3 Ti3 -90.5(3) . . . . ?
Ti3 B1' B3 Ti2 52(3) . . . . ?
Ti1 B1' B3 Ti2 -38(3) . . . . ?
Ti3 B1' B3 Ti1 90.5(3) . . . . ?
Ti3 B1' B3 Te2' -56.4(8) . . . . ?
Ti1 B1' B3 Te2' -146.9(8) . . . . ?
Ti2 B1 B3 Ti3 87.4(3) . . . . ?
Ti3 B1 B3 Ti2 -87.4(3) . . . . ?
Ti3 B1 B3 Ti1 -61(2) . . . . ?
Ti2 B1 B3 Ti1 27(2) . . . . ?
Ti3 B1 B3 Te1 58.2(7) . . . . ?
Ti2 B1 B3 Te1 145.6(7) . . . . ?
Ti1 B2 B3 B1' -73.9(11) . . . . ?
Ti2 B2 B3 B1' -157.4(12) . . . . ?
Ti1 B2 B3 Ti3 46.5(17) . . . . ?
Ti2 B2 B3 Ti3 -37.0(17) . . . . ?
Ti1 B2 B3 Ti2 83.5(2) . . . . ?
Ti2 B2 B3 Ti1 -83.5(2) . . . . ?
Ti1 B2 B3 Te2' 141.5(5) . . . . ?
Ti2 B2 B3 Te2' 58.0(4) . . . . ?

_refine_diff_density_max         1.401
_refine_diff_density_min         -0.870
_refine_diff_density_rms         0.113


# start Validation Reply Form
_vrf_PLAT029_TISE                
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.943 Why?  
RESPONSE: Several reflections were found missing after
integration.
;
_vrf_PLAT911_TISE                
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600        362 Report
RESPONSE:Several reflections were found missing after
integration.
;
# 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_TI3G
_database_code_depnum_ccdc_archive 'CCDC 2353840'
loop_
_audit_author_name
_audit_author_address
'P. K. Sudhadevi Antharjanam'
;Sophisticated Analytical Instrument Facility, IIT Madras
India
;
_audit_update_record             
;
2024-05-07 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H53 B9 Cl2 Ti3'
_chemical_formula_weight         725.61

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'
Cl Cl 0.1484 0.1585 '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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.2436(17)
_cell_length_b                   11.5096(10)
_cell_length_c                   18.5384(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3679.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    302(2)
_cell_measurement_reflns_used    6884
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      20.6

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_F_000             1512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.202
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    0.802
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      302(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex3 CMOS Diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            34607
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.540
_diffrn_reflns_theta_max         20.834
_diffrn_reflns_theta_full        20.834
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3851
_reflns_number_gt                3611
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.996

_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-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_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)+(0.0665P)²+9.5408P] 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_abs_structure_details 
;
 Flack x determined using 1489 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.06(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3851
_refine_ls_number_parameters     416
_refine_ls_number_restraints     335
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.135
_refine_ls_shift/su_max          0.004
_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
C1 C 0.6808(8) 0.8125(8) 0.5708(9) 0.038(4) Uani 1 1 d . . . . .
C2 C 0.6075(9) 0.8228(7) 0.5998(9) 0.041(4) Uani 1 1 d . . . . .
C3 C 0.5573(9) 0.8547(8) 0.5454(9) 0.044(5) Uani 1 1 d . . . . .
C4 C 0.5979(9) 0.8631(11) 0.4796(9) 0.041(4) Uani 1 1 d . . . . .
C5 C 0.6759(9) 0.8369(10) 0.4952(8) 0.034(4) Uani 1 1 d . . . . .
C6 C 0.7554(10) 0.7883(13) 0.6101(11) 0.066(5) Uani 1 1 d . . . . .
H6A H 0.749816 0.809890 0.659891 0.100 Uiso 1 1 calc R U . . .
H6B H 0.796535 0.832586 0.588728 0.100 Uiso 1 1 calc R U . . .
H6C H 0.767286 0.706994 0.606920 0.100 Uiso 1 1 calc R U . . .
C7 C 0.5863(13) 0.8104(14) 0.6792(10) 0.084(7) Uani 1 1 d . . . . .
H7A H 0.629278 0.777622 0.705062 0.125 Uiso 1 1 calc R U . . .
H7B H 0.542032 0.760332 0.683848 0.125 Uiso 1 1 calc R U . . .
H7C H 0.574149 0.885458 0.698802 0.125 Uiso 1 1 calc R U . . .
C8 C 0.4677(9) 0.8869(12) 0.5539(12) 0.077(7) Uani 1 1 d . . . . .
H8A H 0.462503 0.969081 0.561337 0.116 Uiso 1 1 calc R U . . .
H8B H 0.446428 0.846080 0.594438 0.116 Uiso 1 1 calc R U . . .
H8C H 0.440310 0.864952 0.510884 0.116 Uiso 1 1 calc R U . . .
C9 C 0.5638(11) 0.9031(13) 0.4096(11) 0.076(6) Uani 1 1 d . . . . .
H9A H 0.509359 0.886013 0.408836 0.114 Uiso 1 1 calc R U . . .
H9B H 0.588956 0.863562 0.370428 0.114 Uiso 1 1 calc R U . . .
H9C H 0.571411 0.985329 0.404626 0.114 Uiso 1 1 calc R U . . .
C10 C 0.7428(10) 0.8428(14) 0.4439(11) 0.067(5) Uani 1 1 d . . . . .
H10A H 0.771505 0.913062 0.452222 0.101 Uiso 1 1 calc R U . . .
H10B H 0.723766 0.842265 0.395238 0.101 Uiso 1 1 calc R U . . .
H10C H 0.776088 0.777037 0.451295 0.101 Uiso 1 1 calc R U . . .
C11 C 0.7779(9) 0.4866(15) 0.3291(7) 0.050(4) Uani 1 1 d . U . . .
C12 C 0.7098(9) 0.4622(15) 0.2892(6) 0.050(4) Uani 1 1 d . U . . .
C13 C 0.6874(8) 0.3495(16) 0.3024(6) 0.050(4) Uani 1 1 d . U . . .
C14 C 0.7406(8) 0.3034(13) 0.3537(7) 0.039(4) Uani 1 1 d . U . . .
C15 C 0.7969(9) 0.3875(13) 0.3676(7) 0.041(4) Uani 1 1 d . U . . .
C16 C 0.8235(13) 0.5996(18) 0.3301(11) 0.097(7) Uani 1 1 d . U . . .
H16A H 0.827310 0.627428 0.378818 0.146 Uiso 1 1 calc R U . . .
H16B H 0.797430 0.656383 0.301002 0.146 Uiso 1 1 calc R U . . .
H16C H 0.874584 0.586258 0.311260 0.146 Uiso 1 1 calc R U . . .
C17 C 0.6734(14) 0.545(2) 0.2362(10) 0.106(8) Uani 1 1 d . U . . .
H17A H 0.708903 0.559490 0.197322 0.159 Uiso 1 1 calc R U . . .
H17B H 0.661518 0.616893 0.260077 0.159 Uiso 1 1 calc R U . . .
H17C H 0.626581 0.511591 0.217406 0.159 Uiso 1 1 calc R U . . .
C18 C 0.6193(11) 0.286(2) 0.2698(10) 0.097(7) Uani 1 1 d . U . . .
H18A H 0.572226 0.326595 0.280871 0.146 Uiso 1 1 calc R U . . .
H18B H 0.616756 0.208618 0.289263 0.146 Uiso 1 1 calc R U . . .
H18C H 0.625620 0.281671 0.218369 0.146 Uiso 1 1 calc R U . . .
C19 C 0.7419(12) 0.1763(16) 0.3795(11) 0.089(7) Uani 1 1 d . U . . .
H19A H 0.776103 0.131932 0.349366 0.133 Uiso 1 1 calc R U . . .
H19B H 0.690494 0.144438 0.376747 0.133 Uiso 1 1 calc R U . . .
H19C H 0.759773 0.173270 0.428496 0.133 Uiso 1 1 calc R U . . .
C20 C 0.8677(9) 0.3755(18) 0.4120(9) 0.073(5) Uani 1 1 d . U . . .
H20A H 0.912385 0.372824 0.381162 0.110 Uiso 1 1 calc R U . . .
H20B H 0.864818 0.305122 0.439700 0.110 Uiso 1 1 calc R U . . .
H20C H 0.871888 0.440735 0.444046 0.110 Uiso 1 1 calc R U . . .
C21 C 0.7343(7) 0.3030(10) 0.6214(6) 0.027(3) Uani 1 1 d . . . . .
C22 C 0.6716(9) 0.2252(11) 0.6121(6) 0.040(4) Uani 1 1 d . . . . .
C23 C 0.6122(8) 0.2568(12) 0.6585(7) 0.039(4) Uani 1 1 d . . . . .
C24 C 0.6384(9) 0.3605(14) 0.6973(7) 0.044(4) Uani 1 1 d . . . . .
C25 C 0.7124(9) 0.3877(12) 0.6715(8) 0.043(4) Uani 1 1 d . . . . .
C26 C 0.8127(8) 0.2916(15) 0.5856(8) 0.056(5) Uani 1 1 d . . . . .
H26A H 0.840138 0.363856 0.589545 0.083 Uiso 1 1 calc R U . . .
H26B H 0.805801 0.272388 0.535638 0.083 Uiso 1 1 calc R U . . .
H26C H 0.841815 0.231319 0.608978 0.083 Uiso 1 1 calc R U . . .
C27 C 0.6683(11) 0.1224(12) 0.5634(10) 0.067(5) Uani 1 1 d . . . . .
H27A H 0.682419 0.053925 0.589875 0.100 Uiso 1 1 calc R U . . .
H27B H 0.703835 0.133257 0.524085 0.100 Uiso 1 1 calc R U . . .
H27C H 0.616667 0.113890 0.544881 0.100 Uiso 1 1 calc R U . . .
C28 C 0.5364(10) 0.1955(15) 0.6715(10) 0.073(6) Uani 1 1 d . . . . .
H28A H 0.499232 0.219784 0.636014 0.110 Uiso 1 1 calc R U . . .
H28B H 0.517531 0.214614 0.718784 0.110 Uiso 1 1 calc R U . . .
H28C H 0.544009 0.113086 0.668078 0.110 Uiso 1 1 calc R U . . .
C29 C 0.5961(11) 0.4205(16) 0.7587(8) 0.068(6) Uani 1 1 d . . . . .
H29A H 0.619994 0.494226 0.768282 0.102 Uiso 1 1 calc R U . . .
H29B H 0.598664 0.372905 0.801205 0.102 Uiso 1 1 calc R U . . .
H29C H 0.542793 0.432264 0.745599 0.102 Uiso 1 1 calc R U . . .
C30 C 0.7655(10) 0.4793(14) 0.7001(9) 0.061(5) Uani 1 1 d . . . . .
H30A H 0.802329 0.444563 0.732410 0.092 Uiso 1 1 calc R U . . .
H30B H 0.735817 0.536756 0.725532 0.092 Uiso 1 1 calc R U . . .
H30C H 0.792510 0.515412 0.660767 0.092 Uiso 1 1 calc R U . . .
B1 B 0.4716(9) 0.5987(14) 0.4784(9) 0.034(4) Uani 1 1 d . U . . .
H1 H 0.437561 0.668757 0.453325 0.041 Uiso 1 1 calc R U . . .
B2 B 0.4811(9) 0.6020(14) 0.5745(11) 0.039(3) Uani 1 1 d . U . . .
H2 H 0.448245 0.668970 0.603817 0.047 Uiso 1 1 calc R U . . .
B3 B 0.4977(10) 0.4545(14) 0.6010(9) 0.035(3) Uani 1 1 d . U . . .
H3 H 0.476239 0.411153 0.649996 0.042 Uiso 1 1 calc R U . . .
B4 B 0.4964(9) 0.3645(13) 0.5224(10) 0.035(3) Uani 1 1 d . U . . .
H4 H 0.479585 0.272866 0.528453 0.042 Uiso 1 1 calc R U . . .
B5 B 0.4638(10) 0.4530(14) 0.4466(9) 0.037(3) Uani 1 1 d . U . . .
H5 H 0.422212 0.425858 0.404819 0.044 Uiso 1 1 calc R U . . .
B6 B 0.4316(9) 0.4891(14) 0.5327(9) 0.036(4) Uani 1 1 d . U . . .
H6 H 0.368929 0.480949 0.542832 0.043 Uiso 1 1 calc R U . . .
B7 B 0.5463(9) 0.5344(15) 0.4336(8) 0.033(4) Uani 1 1 d . U . . .
B8 B 0.5589(10) 0.3952(14) 0.4547(9) 0.036(4) Uani 1 1 d D U . . .
B9 B 0.5629(8) 0.5548(12) 0.6044(8) 0.021(3) Uani 1 1 d . U . . .
H9 H 0.588745 0.587742 0.654629 0.025 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6108(2) 0.6306(3) 0.3803(2) 0.0480(11) Uani 1 1 d . . . . .
Cl2 Cl 0.72375(17) 0.5495(3) 0.5160(2) 0.0328(8) Uani 1 1 d . . . . .
Ti1 Ti 0.60514(12) 0.66164(17) 0.51600(14) 0.0222(6) Uani 1 1 d . . . . .
Ti2 Ti 0.67105(13) 0.4516(2) 0.41222(13) 0.0263(6) Uani 1 1 d . . . . .
Ti3 Ti 0.63057(12) 0.41162(18) 0.56910(13) 0.0218(6) Uani 1 1 d . . . . .
H8 H 0.613(5) 0.333(9) 0.464(7) 0.046(17) Uiso 1 1 d D U . . .


_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
C1 C2 1.38(2) . ?
C1 C5 1.43(2) . ?
C1 C6 1.50(2) . ?
C1 Ti1 2.397(10) . ?
C2 C3 1.38(2) . ?
C2 C7 1.52(2) . ?
C2 Ti1 2.420(11) . ?
C3 C4 1.41(2) . ?
C3 C8 1.60(2) . ?
C3 Ti1 2.432(11) . ?
C4 C5 1.41(2) . ?
C4 C9 1.50(2) . ?
C4 Ti1 2.418(14) . ?
C5 C10 1.50(2) . ?
C5 Ti1 2.389(12) . ?
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 1.39(2) . ?
C11 C12 1.42(2) . ?
C11 C16 1.52(3) . ?
C11 Ti2 2.436(12) . ?
C12 C13 1.38(2) . ?
C12 C17 1.51(3) . ?
C12 Ti2 2.379(11) . ?
C13 C14 1.42(2) . ?
C13 C18 1.51(2) . ?
C13 Ti2 2.367(11) . ?
C14 C15 1.39(2) . ?
C14 C19 1.54(2) . ?
C14 Ti2 2.350(13) . ?
C15 C20 1.48(2) . ?
C15 Ti2 2.437(14) . ?
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 C25 1.399(19) . ?
C21 C22 1.414(19) . ?
C21 C26 1.51(2) . ?
C21 Ti3 2.388(10) . ?
C22 C23 1.39(2) . ?
C22 C27 1.49(2) . ?
C22 Ti3 2.395(10) . ?
C23 C24 1.47(2) . ?
C23 C28 1.50(2) . ?
C23 Ti3 2.454(11) . ?
C24 C25 1.40(2) . ?
C24 C29 1.52(2) . ?
C24 Ti3 2.452(13) . ?
C25 C30 1.49(2) . ?
C25 Ti3 2.381(14) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
B1 B7 1.70(2) . ?
B1 B6 1.76(2) . ?
B1 B5 1.78(2) . ?
B1 B2 1.79(2) . ?
B1 Ti1 2.513(16) . ?
B1 H1 1.1000 . ?
B2 B9 1.61(2) . ?
B2 B6 1.74(2) . ?
B2 B3 1.79(2) . ?
B2 Ti1 2.494(17) . ?
B2 H2 1.1000 . ?
B3 B9 1.61(2) . ?
B3 B6 1.75(2) . ?
B3 B4 1.79(2) . ?
B3 Ti3 2.418(17) . ?
B3 H3 1.1000 . ?
B4 B8 1.69(2) . ?
B4 B5 1.82(2) . ?
B4 B6 1.83(2) . ?
B4 Ti3 2.529(16) . ?
B4 H4 1.1000 . ?
B5 B7 1.72(2) . ?
B5 B6 1.74(2) . ?
B5 B8 1.78(2) . ?
B5 H5 1.1000 . ?
B6 H6 1.1000 . ?
B7 B8 1.66(2) . ?
B7 Cl1 1.854(17) . ?
B7 Ti1 2.347(16) . ?
B7 Ti2 2.386(16) . ?
B8 Ti2 2.186(17) . ?
B8 Ti3 2.462(17) . ?
B8 H8 1.19(3) . ?
B9 Ti3 2.122(14) . ?
B9 Ti1 2.174(15) . ?
B9 H9 1.1000 . ?
Cl1 Ti2 2.382(5) . ?
Cl1 Ti1 2.543(5) . ?
Cl2 Ti2 2.407(4) . ?
Cl2 Ti1 2.419(4) . ?
Cl2 Ti3 2.463(4) . ?
Ti1 Ti3 3.073(3) . ?
Ti2 Ti3 3.026(3) . ?
Ti2 H8 1.95(13) . ?
Ti3 H8 2.17(13) . ?

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
C2 C1 C5 108.1(13) . . ?
C2 C1 C6 127.6(16) . . ?
C5 C1 C6 124.2(15) . . ?
C2 C1 Ti1 74.3(5) . . ?
C5 C1 Ti1 72.3(7) . . ?
C6 C1 Ti1 122.5(7) . . ?
C1 C2 C3 108.3(14) . . ?
C1 C2 C7 126.1(17) . . ?
C3 C2 C7 125.5(16) . . ?
C1 C2 Ti1 72.5(6) . . ?
C3 C2 Ti1 74.0(6) . . ?
C7 C2 Ti1 123.0(7) . . ?
C2 C3 C4 109.8(13) . . ?
C2 C3 C8 126.7(16) . . ?
C4 C3 C8 123.4(16) . . ?
C2 C3 Ti1 73.0(5) . . ?
C4 C3 Ti1 72.5(7) . . ?
C8 C3 Ti1 124.2(7) . . ?
C3 C4 C5 106.4(14) . . ?
C3 C4 C9 125.2(16) . . ?
C5 C4 C9 128.2(15) . . ?
C3 C4 Ti1 73.7(7) . . ?
C5 C4 Ti1 71.8(7) . . ?
C9 C4 Ti1 123.9(9) . . ?
C4 C5 C1 107.4(12) . . ?
C4 C5 C10 126.5(15) . . ?
C1 C5 C10 125.9(15) . . ?
C4 C5 Ti1 74.1(7) . . ?
C1 C5 Ti1 72.9(6) . . ?
C10 C5 Ti1 122.3(9) . . ?
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 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 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 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C15 C11 C12 107.5(15) . . ?
C15 C11 C16 125.2(18) . . ?
C12 C11 C16 127.3(18) . . ?
C15 C11 Ti2 73.5(7) . . ?
C12 C11 Ti2 70.7(6) . . ?
C16 C11 Ti2 121.7(7) . . ?
C13 C12 C11 109.2(14) . . ?
C13 C12 C17 126.5(19) . . ?
C11 C12 C17 124.1(19) . . ?
C13 C12 Ti2 72.7(6) . . ?
C11 C12 Ti2 75.1(6) . . ?
C17 C12 Ti2 122.7(8) . . ?
C12 C13 C14 106.8(14) . . ?
C12 C13 C18 127.2(18) . . ?
C14 C13 C18 126.0(18) . . ?
C12 C13 Ti2 73.7(6) . . ?
C14 C13 Ti2 71.8(7) . . ?
C18 C13 Ti2 119.5(8) . . ?
C15 C14 C13 108.3(14) . . ?
C15 C14 C19 126.3(15) . . ?
C13 C14 C19 124.8(16) . . ?
C15 C14 Ti2 76.5(8) . . ?
C13 C14 Ti2 73.1(7) . . ?
C19 C14 Ti2 123.6(9) . . ?
C11 C15 C14 108.2(14) . . ?
C11 C15 C20 124.0(16) . . ?
C14 C15 C20 127.8(15) . . ?
C11 C15 Ti2 73.5(7) . . ?
C14 C15 Ti2 69.7(8) . . ?
C20 C15 Ti2 125.0(9) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C12 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 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C25 C21 C22 108.3(13) . . ?
C25 C21 C26 126.4(14) . . ?
C22 C21 C26 125.2(13) . . ?
C25 C21 Ti3 72.7(7) . . ?
C22 C21 Ti3 73.1(5) . . ?
C26 C21 Ti3 122.5(7) . . ?
C23 C22 C21 108.9(12) . . ?
C23 C22 C27 123.8(15) . . ?
C21 C22 C27 127.2(14) . . ?
C23 C22 Ti3 75.7(6) . . ?
C21 C22 Ti3 72.5(5) . . ?
C27 C22 Ti3 119.9(7) . . ?
C22 C23 C24 106.9(13) . . ?
C22 C23 C28 128.2(16) . . ?
C24 C23 C28 124.8(15) . . ?
C22 C23 Ti3 71.1(5) . . ?
C24 C23 Ti3 72.5(7) . . ?
C28 C23 Ti3 124.1(7) . . ?
C25 C24 C23 107.2(13) . . ?
C25 C24 C29 126.4(16) . . ?
C23 C24 C29 126.2(15) . . ?
C25 C24 Ti3 70.4(8) . . ?
C23 C24 Ti3 72.7(7) . . ?
C29 C24 Ti3 126.3(10) . . ?
C24 C25 C21 108.6(14) . . ?
C24 C25 C30 126.6(15) . . ?
C21 C25 C30 124.2(15) . . ?
C24 C25 Ti3 76.0(8) . . ?
C21 C25 Ti3 73.2(7) . . ?
C30 C25 Ti3 124.4(9) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
B7 B1 B6 105.4(12) . . ?
B7 B1 B5 59.1(9) . . ?
B6 B1 B5 59.0(9) . . ?
B7 B1 B2 115.2(12) . . ?
B6 B1 B2 58.7(9) . . ?
B5 B1 B2 110.9(12) . . ?
B7 B1 Ti1 64.3(7) . . ?
B6 B1 Ti1 114.1(9) . . ?
B5 B1 Ti1 115.6(9) . . ?
B2 B1 Ti1 68.5(8) . . ?
B7 B1 H1 121.1 . . ?
B6 B1 H1 124.0 . . ?
B5 B1 H1 120.6 . . ?
B2 B1 H1 117.0 . . ?
Ti1 B1 H1 113.2 . . ?
B9 B2 B6 109.4(12) . . ?
B9 B2 B1 114.6(13) . . ?
B6 B2 B1 59.7(10) . . ?
B9 B2 B3 56.3(9) . . ?
B6 B2 B3 59.4(9) . . ?
B1 B2 B3 105.5(12) . . ?
B9 B2 Ti1 59.4(7) . . ?
B6 B2 Ti1 115.7(10) . . ?
B1 B2 Ti1 69.6(8) . . ?
B3 B2 Ti1 104.1(9) . . ?
B9 B2 H2 121.2 . . ?
B6 B2 H2 119.4 . . ?
B1 B2 H2 117.4 . . ?
B3 B2 H2 127.6 . . ?
Ti1 B2 H2 117.6 . . ?
B9 B3 B6 108.6(12) . . ?
B9 B3 B4 117.0(13) . . ?
B6 B3 B4 62.2(9) . . ?
B9 B3 B2 56.2(9) . . ?
B6 B3 B2 58.7(9) . . ?
B4 B3 B2 108.9(12) . . ?
B9 B3 Ti3 59.6(7) . . ?
B6 B3 Ti3 119.2(10) . . ?
B4 B3 Ti3 72.2(8) . . ?
B2 B3 Ti3 106.1(9) . . ?
B9 B3 H3 121.8 . . ?
B6 B3 H3 118.8 . . ?
B4 B3 H3 114.0 . . ?
B2 B3 H3 127.1 . . ?
Ti3 B3 H3 115.3 . . ?
B8 B4 B3 118.4(12) . . ?
B8 B4 B5 60.6(10) . . ?
B3 B4 B5 108.0(11) . . ?
B8 B4 B6 107.7(12) . . ?
B3 B4 B6 57.9(9) . . ?
B5 B4 B6 56.9(9) . . ?
B8 B4 Ti3 68.1(7) . . ?
B3 B4 Ti3 65.5(8) . . ?
B5 B4 Ti3 115.2(9) . . ?
B6 B4 Ti3 110.8(9) . . ?
B8 B4 H4 116.4 . . ?
B3 B4 H4 118.4 . . ?
B5 B4 H4 122.2 . . ?
B6 B4 H4 125.5 . . ?
Ti3 B4 H4 114.3 . . ?
B7 B5 B6 105.2(12) . . ?
B7 B5 B8 56.7(9) . . ?
B6 B5 B8 107.8(12) . . ?
B7 B5 B1 58.1(9) . . ?
B6 B5 B1 59.7(9) . . ?
B8 B5 B1 104.7(11) . . ?
B7 B5 B4 99.0(11) . . ?
B6 B5 B4 61.6(9) . . ?
B8 B5 B4 56.0(9) . . ?
B1 B5 B4 104.3(11) . . ?
B7 B5 H5 126.5 . . ?
B6 B5 H5 120.4 . . ?
B8 B5 H5 123.7 . . ?
B1 B5 H5 123.3 . . ?
B4 B5 H5 125.8 . . ?
B2 B6 B5 115.5(12) . . ?
B2 B6 B3 61.8(10) . . ?
B5 B6 B3 113.7(12) . . ?
B2 B6 B1 61.6(10) . . ?
B5 B6 B1 61.3(9) . . ?
B3 B6 B1 108.8(12) . . ?
B2 B6 B4 109.4(11) . . ?
B5 B6 B4 61.4(10) . . ?
B3 B6 B4 59.9(9) . . ?
B1 B6 B4 105.2(11) . . ?
B2 B6 H6 118.1 . . ?
B5 B6 H6 116.6 . . ?
B3 B6 H6 119.8 . . ?
B1 B6 H6 123.0 . . ?
B4 B6 H6 123.4 . . ?
B8 B7 B1 113.8(13) . . ?
B8 B7 B5 63.3(10) . . ?
B1 B7 B5 62.8(10) . . ?
B8 B7 Cl1 128.5(12) . . ?
B1 B7 Cl1 117.0(11) . . ?
B5 B7 Cl1 153.6(11) . . ?
B8 B7 Ti1 113.0(10) . . ?
B1 B7 Ti1 74.8(8) . . ?
B5 B7 Ti1 127.3(10) . . ?
Cl1 B7 Ti1 73.4(6) . . ?
B8 B7 Ti2 62.4(8) . . ?
B1 B7 Ti2 159.6(10) . . ?
B5 B7 Ti2 123.5(10) . . ?
Cl1 B7 Ti2 67.0(5) . . ?
Ti1 B7 Ti2 88.1(5) . . ?
B7 B8 B4 107.0(13) . . ?
B7 B8 B5 59.9(9) . . ?
B4 B8 B5 63.4(10) . . ?
B7 B8 Ti2 75.3(9) . . ?
B4 B8 Ti2 153.2(11) . . ?
B5 B8 Ti2 132.5(10) . . ?
B7 B8 Ti3 101.2(9) . . ?
B4 B8 Ti3 72.3(8) . . ?
B5 B8 Ti3 120.5(11) . . ?
Ti2 B8 Ti3 81.0(5) . . ?
B7 B8 H8 136(7) . . ?
B4 B8 H8 105(7) . . ?
B5 B8 H8 164(7) . . ?
Ti2 B8 H8 63(7) . . ?
Ti3 B8 H8 62(7) . . ?
B2 B9 B3 67.5(10) . . ?
B2 B9 Ti3 129.6(11) . . ?
B3 B9 Ti3 79.4(8) . . ?
B2 B9 Ti1 81.0(9) . . ?
B3 B9 Ti1 127.5(10) . . ?
Ti3 B9 Ti1 91.3(6) . . ?
B2 B9 H9 121.9 . . ?
B3 B9 H9 124.2 . . ?
Ti3 B9 H9 107.9 . . ?
Ti1 B9 H9 107.9 . . ?
B7 Cl1 Ti2 67.2(5) . . ?
B7 Cl1 Ti1 62.2(5) . . ?
Ti2 Cl1 Ti1 83.83(14) . . ?
Ti2 Cl2 Ti1 86.04(13) . . ?
Ti2 Cl2 Ti3 76.81(12) . . ?
Ti1 Cl2 Ti3 78.01(12) . . ?
B9 Ti1 B7 89.6(5) . . ?
B9 Ti1 C5 140.4(6) . . ?
B7 Ti1 C5 130.0(5) . . ?
B9 Ti1 C1 105.8(6) . . ?
B7 Ti1 C1 164.3(6) . . ?
C5 Ti1 C1 34.8(5) . . ?
B9 Ti1 C4 137.3(6) . . ?
B7 Ti1 C4 113.2(5) . . ?
C5 Ti1 C4 34.1(5) . . ?
C1 Ti1 C4 56.8(5) . . ?
B9 Ti1 Cl2 88.9(4) . . ?
B7 Ti1 Cl2 91.9(4) . . ?
C5 Ti1 Cl2 91.1(4) . . ?
C1 Ti1 Cl2 85.8(3) . . ?
C4 Ti1 Cl2 123.8(4) . . ?
B9 Ti1 C2 87.5(5) . . ?
B7 Ti1 C2 154.6(6) . . ?
C5 Ti1 C2 56.5(5) . . ?
C1 Ti1 C2 33.3(5) . . ?
C4 Ti1 C2 56.3(5) . . ?
Cl2 Ti1 C2 113.3(4) . . ?
B9 Ti1 C3 103.6(6) . . ?
B7 Ti1 C3 124.7(5) . . ?
C5 Ti1 C3 55.8(5) . . ?
C1 Ti1 C3 55.1(4) . . ?
C4 Ti1 C3 33.8(5) . . ?
Cl2 Ti1 C3 140.8(4) . . ?
C2 Ti1 C3 33.0(5) . . ?
B9 Ti1 B2 39.6(6) . . ?
B7 Ti1 B2 75.0(6) . . ?
C5 Ti1 B2 137.8(5) . . ?
C1 Ti1 B2 118.8(6) . . ?
C4 Ti1 B2 109.9(5) . . ?
Cl2 Ti1 B2 125.3(4) . . ?
C2 Ti1 B2 86.9(5) . . ?
C3 Ti1 B2 82.1(5) . . ?
B9 Ti1 B1 74.9(5) . . ?
B7 Ti1 B1 40.8(6) . . ?
C5 Ti1 B1 131.8(5) . . ?
C1 Ti1 B1 145.6(5) . . ?
C4 Ti1 B1 98.7(5) . . ?
Cl2 Ti1 B1 128.4(4) . . ?
C2 Ti1 B1 114.5(5) . . ?
C3 Ti1 B1 90.8(5) . . ?
B2 Ti1 B1 41.9(6) . . ?
B9 Ti1 Cl1 132.7(4) . . ?
B7 Ti1 Cl1 44.3(4) . . ?
C5 Ti1 Cl1 86.6(4) . . ?
C1 Ti1 Cl1 120.0(4) . . ?
C4 Ti1 Cl1 82.0(4) . . ?
Cl2 Ti1 Cl1 83.83(14) . . ?
C2 Ti1 Cl1 137.9(4) . . ?
C3 Ti1 Cl1 111.3(4) . . ?
B2 Ti1 Cl1 115.1(5) . . ?
B1 Ti1 Cl1 73.7(4) . . ?
B9 Ti1 Ti3 43.7(4) . . ?
B7 Ti1 Ti3 71.7(4) . . ?
C5 Ti1 Ti3 140.3(4) . . ?
C1 Ti1 Ti3 117.7(3) . . ?
C4 Ti1 Ti3 174.1(4) . . ?
Cl2 Ti1 Ti3 51.64(10) . . ?
C2 Ti1 Ti3 120.7(4) . . ?
C3 Ti1 Ti3 146.3(4) . . ?
B2 Ti1 Ti3 74.1(4) . . ?
B1 Ti1 Ti3 87.1(4) . . ?
Cl1 Ti1 Ti3 100.36(12) . . ?
B8 Ti2 C14 113.7(6) . . ?
B8 Ti2 C13 105.5(6) . . ?
C14 Ti2 C13 35.1(5) . . ?
B8 Ti2 C12 127.5(6) . . ?
C14 Ti2 C12 56.7(5) . . ?
C13 Ti2 C12 33.7(5) . . ?
B8 Ti2 Cl1 87.7(5) . . ?
C14 Ti2 Cl1 137.3(4) . . ?
C13 Ti2 Cl1 105.5(4) . . ?
C12 Ti2 Cl1 80.8(4) . . ?
B8 Ti2 B7 42.4(6) . . ?
C14 Ti2 B7 145.7(6) . . ?
C13 Ti2 B7 116.6(5) . . ?
C12 Ti2 B7 113.1(5) . . ?
Cl1 Ti2 B7 45.7(4) . . ?
B8 Ti2 Cl2 100.7(5) . . ?
C14 Ti2 Cl2 121.1(4) . . ?
C13 Ti2 Cl2 151.0(4) . . ?
C12 Ti2 Cl2 129.5(5) . . ?
Cl1 Ti2 Cl2 87.61(15) . . ?
B7 Ti2 Cl2 91.2(4) . . ?
B8 Ti2 C11 161.1(6) . . ?
C14 Ti2 C11 56.1(5) . . ?
C13 Ti2 C11 56.5(5) . . ?
C12 Ti2 C11 34.2(5) . . ?
Cl1 Ti2 C11 91.7(4) . . ?
B7 Ti2 C11 136.1(6) . . ?
Cl2 Ti2 C11 98.2(4) . . ?
B8 Ti2 C15 145.1(6) . . ?
C14 Ti2 C15 33.8(5) . . ?
C13 Ti2 C15 56.8(5) . . ?
C12 Ti2 C15 55.9(5) . . ?
Cl1 Ti2 C15 124.5(4) . . ?
B7 Ti2 C15 168.6(5) . . ?
Cl2 Ti2 C15 94.4(3) . . ?
C11 Ti2 C15 33.0(5) . . ?
B8 Ti2 Ti3 53.5(4) . . ?
C14 Ti2 Ti3 116.8(4) . . ?
C13 Ti2 Ti3 141.1(5) . . ?
C12 Ti2 Ti3 173.5(4) . . ?
Cl1 Ti2 Ti3 105.63(13) . . ?
B7 Ti2 Ti3 72.1(4) . . ?
Cl2 Ti2 Ti3 52.43(10) . . ?
C11 Ti2 Ti3 143.9(4) . . ?
C15 Ti2 Ti3 119.1(3) . . ?
B8 Ti2 Ti1 72.7(5) . . ?
C14 Ti2 Ti1 168.2(4) . . ?
C13 Ti2 Ti1 155.2(4) . . ?
C12 Ti2 Ti1 128.3(4) . . ?
Cl1 Ti2 Ti1 50.16(11) . . ?
B7 Ti2 Ti1 45.4(4) . . ?
Cl2 Ti2 Ti1 47.13(9) . . ?
C11 Ti2 Ti1 120.6(4) . . ?
C15 Ti2 Ti1 136.7(4) . . ?
Ti3 Ti2 Ti1 58.01(7) . . ?
B8 Ti2 H8 32.8(10) . . ?
C14 Ti2 H8 89(3) . . ?
C13 Ti2 H8 98(4) . . ?
C12 Ti2 H8 131(4) . . ?
Cl1 Ti2 H8 120.3(12) . . ?
B7 Ti2 H8 74.6(13) . . ?
Cl2 Ti2 H8 97(4) . . ?
C11 Ti2 H8 145(2) . . ?
C15 Ti2 H8 114.4(16) . . ?
Ti3 Ti2 H8 46(4) . . ?
Ti1 Ti2 H8 93(3) . . ?
B9 Ti3 C25 99.8(5) . . ?
B9 Ti3 C21 133.9(5) . . ?
C25 Ti3 C21 34.1(5) . . ?
B9 Ti3 C22 139.0(5) . . ?
C25 Ti3 C22 57.1(5) . . ?
C21 Ti3 C22 34.4(5) . . ?
B9 Ti3 B3 41.0(6) . . ?
C25 Ti3 B3 113.0(6) . . ?
C21 Ti3 B3 135.9(5) . . ?
C22 Ti3 B3 112.4(6) . . ?
B9 Ti3 C24 85.3(6) . . ?
C25 Ti3 C24 33.6(5) . . ?
C21 Ti3 C24 55.9(5) . . ?
C22 Ti3 C24 56.4(5) . . ?
B3 Ti3 C24 82.2(6) . . ?
B9 Ti3 C23 106.5(5) . . ?
C25 Ti3 C23 56.9(5) . . ?
C21 Ti3 C23 56.1(4) . . ?
C22 Ti3 C23 33.2(5) . . ?
B3 Ti3 C23 82.0(5) . . ?
C24 Ti3 C23 34.8(5) . . ?
B9 Ti3 B8 92.8(6) . . ?
C25 Ti3 B8 167.3(5) . . ?
C21 Ti3 B8 133.3(5) . . ?
C22 Ti3 B8 111.5(5) . . ?
B3 Ti3 B8 75.6(6) . . ?
C24 Ti3 B8 147.6(6) . . ?
C23 Ti3 B8 117.5(5) . . ?
B9 Ti3 Cl2 88.9(4) . . ?
C25 Ti3 Cl2 90.4(4) . . ?
C21 Ti3 Cl2 90.6(3) . . ?
C22 Ti3 Cl2 121.1(4) . . ?
B3 Ti3 Cl2 125.8(4) . . ?
C24 Ti3 Cl2 120.4(4) . . ?
C23 Ti3 Cl2 145.3(3) . . ?
B8 Ti3 Cl2 91.8(4) . . ?
B9 Ti3 B4 76.7(5) . . ?
C25 Ti3 B4 142.2(6) . . ?
C21 Ti3 B4 135.4(5) . . ?
C22 Ti3 B4 101.1(5) . . ?
B3 Ti3 B4 42.3(5) . . ?
C24 Ti3 B4 109.3(6) . . ?
C23 Ti3 B4 87.6(5) . . ?
B8 Ti3 B4 39.6(6) . . ?
Cl2 Ti3 B4 126.7(4) . . ?
B9 Ti3 Ti2 107.8(4) . . ?
C25 Ti3 Ti2 130.3(4) . . ?
C21 Ti3 Ti2 107.3(3) . . ?
C22 Ti3 Ti2 112.8(3) . . ?
B3 Ti3 Ti2 115.0(4) . . ?
C24 Ti3 Ti2 162.8(4) . . ?
C23 Ti3 Ti2 142.1(4) . . ?
B8 Ti3 Ti2 45.5(4) . . ?
Cl2 Ti3 Ti2 50.76(10) . . ?
B4 Ti3 Ti2 85.1(4) . . ?
B9 Ti3 Ti1 45.0(4) . . ?
C25 Ti3 Ti1 116.6(4) . . ?
C21 Ti3 Ti1 136.7(3) . . ?
C22 Ti3 Ti1 170.9(4) . . ?
B3 Ti3 Ti1 75.6(4) . . ?
C24 Ti3 Ti1 122.9(4) . . ?
C23 Ti3 Ti1 151.4(4) . . ?
B8 Ti3 Ti1 74.0(4) . . ?
Cl2 Ti3 Ti1 50.35(9) . . ?
B4 Ti3 Ti1 87.7(4) . . ?
Ti2 Ti3 Ti1 65.34(8) . . ?
B9 Ti3 H8 121.7(11) . . ?
C25 Ti3 H8 138.6(10) . . ?
C21 Ti3 H8 104.4(10) . . ?
C22 Ti3 H8 88(2) . . ?
B3 Ti3 H8 100(2) . . ?
C24 Ti3 H8 141(3) . . ?
C23 Ti3 H8 106(3) . . ?
B8 Ti3 H8 28.9(8) . . ?
Cl2 Ti3 H8 90(4) . . ?
B4 Ti3 H8 58(2) . . ?
Ti2 Ti3 H8 40(3) . . ?
Ti1 Ti3 H8 95(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 -1.0(6) . . . . ?
C6 C1 C2 C3 175.0(9) . . . . ?
Ti1 C1 C2 C3 -65.9(4) . . . . ?
C5 C1 C2 C7 -176.7(9) . . . . ?
C6 C1 C2 C7 -0.7(11) . . . . ?
Ti1 C1 C2 C7 118.4(8) . . . . ?
C5 C1 C2 Ti1 64.9(6) . . . . ?
C6 C1 C2 Ti1 -119.1(9) . . . . ?
C1 C2 C3 C4 1.2(7) . . . . ?
C7 C2 C3 C4 176.9(10) . . . . ?
Ti1 C2 C3 C4 -63.7(7) . . . . ?
C1 C2 C3 C8 -174.8(8) . . . . ?
C7 C2 C3 C8 1.0(11) . . . . ?
Ti1 C2 C3 C8 120.4(8) . . . . ?
C1 C2 C3 Ti1 64.9(4) . . . . ?
C7 C2 C3 Ti1 -119.4(8) . . . . ?
C2 C3 C4 C5 -0.9(11) . . . . ?
C8 C3 C4 C5 175.2(9) . . . . ?
Ti1 C3 C4 C5 -64.9(8) . . . . ?
C2 C3 C4 C9 -175.8(10) . . . . ?
C8 C3 C4 C9 0.3(17) . . . . ?
Ti1 C3 C4 C9 120.3(13) . . . . ?
C2 C3 C4 Ti1 63.9(5) . . . . ?
C8 C3 C4 Ti1 -119.9(9) . . . . ?
C3 C4 C5 C1 0.3(12) . . . . ?
C9 C4 C5 C1 175.0(12) . . . . ?
Ti1 C4 C5 C1 -65.8(7) . . . . ?
C3 C4 C5 C10 -175.1(11) . . . . ?
C9 C4 C5 C10 0(2) . . . . ?
Ti1 C4 C5 C10 118.7(12) . . . . ?
C3 C4 C5 Ti1 66.1(8) . . . . ?
C9 C4 C5 Ti1 -119.2(14) . . . . ?
C2 C1 C5 C4 0.4(10) . . . . ?
C6 C1 C5 C4 -175.7(10) . . . . ?
Ti1 C1 C5 C4 66.6(8) . . . . ?
C2 C1 C5 C10 175.9(10) . . . . ?
C6 C1 C5 C10 -0.3(16) . . . . ?
Ti1 C1 C5 C10 -117.9(12) . . . . ?
C2 C1 C5 Ti1 -66.2(5) . . . . ?
C6 C1 C5 Ti1 117.6(9) . . . . ?
C15 C11 C12 C13 -0.4(6) . . . . ?
C16 C11 C12 C13 179.1(9) . . . . ?
Ti2 C11 C12 C13 -65.2(4) . . . . ?
C15 C11 C12 C17 -175.5(10) . . . . ?
C16 C11 C12 C17 4.1(12) . . . . ?
Ti2 C11 C12 C17 119.7(9) . . . . ?
C15 C11 C12 Ti2 64.8(7) . . . . ?
C16 C11 C12 Ti2 -115.6(9) . . . . ?
C11 C12 C13 C14 2.2(6) . . . . ?
C17 C12 C13 C14 177.1(10) . . . . ?
Ti2 C12 C13 C14 -64.6(6) . . . . ?
C11 C12 C13 C18 -178.2(9) . . . . ?
C17 C12 C13 C18 -3.2(12) . . . . ?
Ti2 C12 C13 C18 115.0(9) . . . . ?
C11 C12 C13 Ti2 66.8(4) . . . . ?
C17 C12 C13 Ti2 -118.2(9) . . . . ?
C12 C13 C14 C15 -3.2(10) . . . . ?
C18 C13 C14 C15 177.2(10) . . . . ?
Ti2 C13 C14 C15 -69.1(9) . . . . ?
C12 C13 C14 C19 -174.6(10) . . . . ?
C18 C13 C14 C19 5.8(17) . . . . ?
Ti2 C13 C14 C19 119.5(12) . . . . ?
C12 C13 C14 Ti2 65.9(5) . . . . ?
C18 C13 C14 Ti2 -113.8(10) . . . . ?
C12 C11 C15 C14 -1.6(10) . . . . ?
C16 C11 C15 C14 178.9(10) . . . . ?
Ti2 C11 C15 C14 61.4(8) . . . . ?
C12 C11 C15 C20 175.6(10) . . . . ?
C16 C11 C15 C20 -4.0(17) . . . . ?
Ti2 C11 C15 C20 -121.5(12) . . . . ?
C12 C11 C15 Ti2 -63.0(5) . . . . ?
C16 C11 C15 Ti2 117.5(9) . . . . ?
C13 C14 C15 C11 2.9(12) . . . . ?
C19 C14 C15 C11 174.2(11) . . . . ?
Ti2 C14 C15 C11 -63.8(8) . . . . ?
C13 C14 C15 C20 -174.1(12) . . . . ?
C19 C14 C15 C20 -3(2) . . . . ?
Ti2 C14 C15 C20 119.2(13) . . . . ?
C13 C14 C15 Ti2 66.8(8) . . . . ?
C19 C14 C15 Ti2 -122.0(13) . . . . ?
C25 C21 C22 C23 -3.0(7) . . . . ?
C26 C21 C22 C23 174.2(8) . . . . ?
Ti3 C21 C22 C23 -67.6(4) . . . . ?
C25 C21 C22 C27 179.3(10) . . . . ?
C26 C21 C22 C27 -3.6(11) . . . . ?
Ti3 C21 C22 C27 114.7(8) . . . . ?
C25 C21 C22 Ti3 64.6(7) . . . . ?
C26 C21 C22 Ti3 -118.2(8) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
C27 C22 C23 C24 179.1(10) . . . . ?
Ti3 C22 C23 C24 -64.2(6) . . . . ?
C21 C22 C23 C28 -175.5(9) . . . . ?
C27 C22 C23 C28 2.3(11) . . . . ?
Ti3 C22 C23 C28 119.0(9) . . . . ?
C21 C22 C23 Ti3 65.5(4) . . . . ?
C27 C22 C23 Ti3 -116.7(8) . . . . ?
C22 C23 C24 C25 0.8(11) . . . . ?
C28 C23 C24 C25 177.8(10) . . . . ?
Ti3 C23 C24 C25 -62.4(9) . . . . ?
C22 C23 C24 C29 -174.1(11) . . . . ?
C28 C23 C24 C29 2.9(18) . . . . ?
Ti3 C23 C24 C29 122.7(13) . . . . ?
C22 C23 C24 Ti3 63.2(5) . . . . ?
C28 C23 C24 Ti3 -119.8(9) . . . . ?
C23 C24 C25 C21 -2.7(13) . . . . ?
C29 C24 C25 C21 172.2(12) . . . . ?
Ti3 C24 C25 C21 -66.6(8) . . . . ?
C23 C24 C25 C30 -173.5(11) . . . . ?
C29 C24 C25 C30 1(2) . . . . ?
Ti3 C24 C25 C30 122.7(14) . . . . ?
C23 C24 C25 Ti3 63.9(8) . . . . ?
C29 C24 C25 Ti3 -121.2(14) . . . . ?
C22 C21 C25 C24 3.5(11) . . . . ?
C26 C21 C25 C24 -173.6(10) . . . . ?
Ti3 C21 C25 C24 68.4(9) . . . . ?
C22 C21 C25 C30 174.6(10) . . . . ?
C26 C21 C25 C30 -2.6(18) . . . . ?
Ti3 C21 C25 C30 -120.5(13) . . . . ?
C22 C21 C25 Ti3 -64.9(5) . . . . ?
C26 C21 C25 Ti3 118.0(9) . . . . ?
B7 B1 B2 B9 5.6(19) . . . . ?
B6 B1 B2 B9 98.9(13) . . . . ?
B5 B1 B2 B9 70.3(16) . . . . ?
Ti1 B1 B2 B9 -40.0(10) . . . . ?
B7 B1 B2 B6 -93.3(13) . . . . ?
B5 B1 B2 B6 -28.6(11) . . . . ?
Ti1 B1 B2 B6 -138.9(9) . . . . ?
B7 B1 B2 B3 -54.0(15) . . . . ?
B6 B1 B2 B3 39.3(11) . . . . ?
B5 B1 B2 B3 10.7(15) . . . . ?
Ti1 B1 B2 B3 -99.6(9) . . . . ?
B7 B1 B2 Ti1 45.6(11) . . . . ?
B6 B1 B2 Ti1 138.9(9) . . . . ?
B5 B1 B2 Ti1 110.3(11) . . . . ?
B6 B2 B3 B9 148.9(13) . . . . ?
B1 B2 B3 B9 109.5(13) . . . . ?
Ti1 B2 B3 B9 37.1(9) . . . . ?
B9 B2 B3 B6 -148.9(13) . . . . ?
B1 B2 B3 B6 -39.4(11) . . . . ?
Ti1 B2 B3 B6 -111.8(11) . . . . ?
B9 B2 B3 B4 -110.4(14) . . . . ?
B6 B2 B3 B4 38.5(11) . . . . ?
B1 B2 B3 B4 -1.0(15) . . . . ?
Ti1 B2 B3 B4 -73.3(12) . . . . ?
B9 B2 B3 Ti3 -34.2(10) . . . . ?
B6 B2 B3 Ti3 114.7(10) . . . . ?
B1 B2 B3 Ti3 75.3(11) . . . . ?
Ti1 B2 B3 Ti3 2.9(10) . . . . ?
B9 B3 B4 B8 -4.0(19) . . . . ?
B6 B3 B4 B8 93.9(14) . . . . ?
B2 B3 B4 B8 56.9(17) . . . . ?
Ti3 B3 B4 B8 -44.5(11) . . . . ?
B9 B3 B4 B5 -69.7(16) . . . . ?
B6 B3 B4 B5 28.2(11) . . . . ?
B2 B3 B4 B5 -8.7(16) . . . . ?
Ti3 B3 B4 B5 -110.2(10) . . . . ?
B9 B3 B4 B6 -97.9(14) . . . . ?
B2 B3 B4 B6 -36.9(11) . . . . ?
Ti3 B3 B4 B6 -138.4(10) . . . . ?
B9 B3 B4 Ti3 40.5(10) . . . . ?
B6 B3 B4 Ti3 138.4(10) . . . . ?
B2 B3 B4 Ti3 101.4(11) . . . . ?
B6 B1 B5 B7 -136.1(12) . . . . ?
B2 B1 B5 B7 -107.6(13) . . . . ?
Ti1 B1 B5 B7 -32.2(10) . . . . ?
B7 B1 B5 B6 136.1(12) . . . . ?
B2 B1 B5 B6 28.5(11) . . . . ?
Ti1 B1 B5 B6 103.9(11) . . . . ?
B7 B1 B5 B8 33.8(11) . . . . ?
B6 B1 B5 B8 -102.3(13) . . . . ?
B2 B1 B5 B8 -73.8(14) . . . . ?
Ti1 B1 B5 B8 1.6(14) . . . . ?
B7 B1 B5 B4 91.8(12) . . . . ?
B6 B1 B5 B4 -44.3(10) . . . . ?
B2 B1 B5 B4 -15.8(15) . . . . ?
Ti1 B1 B5 B4 59.6(13) . . . . ?
B8 B4 B5 B7 -39.1(11) . . . . ?
B3 B4 B5 B7 74.0(14) . . . . ?
B6 B4 B5 B7 102.5(12) . . . . ?
Ti3 B4 B5 B7 3.2(13) . . . . ?
B8 B4 B5 B6 -141.6(12) . . . . ?
B3 B4 B5 B6 -28.5(11) . . . . ?
Ti3 B4 B5 B6 -99.3(11) . . . . ?
B3 B4 B5 B8 113.1(13) . . . . ?
B6 B4 B5 B8 141.6(12) . . . . ?
Ti3 B4 B5 B8 42.2(9) . . . . ?
B8 B4 B5 B1 -98.3(12) . . . . ?
B3 B4 B5 B1 14.7(15) . . . . ?
B6 B4 B5 B1 43.2(11) . . . . ?
Ti3 B4 B5 B1 -56.1(13) . . . . ?
B9 B2 B6 B5 -77.3(16) . . . . ?
B1 B2 B6 B5 30.5(12) . . . . ?
B3 B2 B6 B5 -104.4(13) . . . . ?
Ti1 B2 B6 B5 -12.7(15) . . . . ?
B9 B2 B6 B3 27.1(12) . . . . ?
B1 B2 B6 B3 134.9(12) . . . . ?
Ti1 B2 B6 B3 91.7(10) . . . . ?
B9 B2 B6 B1 -107.8(14) . . . . ?
B3 B2 B6 B1 -134.9(12) . . . . ?
Ti1 B2 B6 B1 -43.2(10) . . . . ?
B9 B2 B6 B4 -10.5(17) . . . . ?
B1 B2 B6 B4 97.3(13) . . . . ?
B3 B2 B6 B4 -37.6(11) . . . . ?
Ti1 B2 B6 B4 54.1(14) . . . . ?
B7 B5 B6 B2 7.0(16) . . . . ?
B8 B5 B6 B2 66.4(15) . . . . ?
B1 B5 B6 B2 -30.6(12) . . . . ?
B4 B5 B6 B2 99.2(13) . . . . ?
B7 B5 B6 B3 -61.7(15) . . . . ?
B8 B5 B6 B3 -2.4(16) . . . . ?
B1 B5 B6 B3 -99.3(13) . . . . ?
B4 B5 B6 B3 30.4(11) . . . . ?
B7 B5 B6 B1 37.6(11) . . . . ?
B8 B5 B6 B1 97.0(12) . . . . ?
B4 B5 B6 B1 129.8(11) . . . . ?
B7 B5 B6 B4 -92.2(12) . . . . ?
B8 B5 B6 B4 -32.8(10) . . . . ?
B1 B5 B6 B4 -129.8(11) . . . . ?
B9 B3 B6 B2 -26.9(11) . . . . ?
B4 B3 B6 B2 -138.3(12) . . . . ?
Ti3 B3 B6 B2 -91.9(11) . . . . ?
B9 B3 B6 B5 80.4(15) . . . . ?
B4 B3 B6 B5 -30.9(12) . . . . ?
B2 B3 B6 B5 107.4(14) . . . . ?
Ti3 B3 B6 B5 15.5(16) . . . . ?
B9 B3 B6 B1 14.3(16) . . . . ?
B4 B3 B6 B1 -97.1(12) . . . . ?
B2 B3 B6 B1 41.2(11) . . . . ?
Ti3 B3 B6 B1 -50.7(14) . . . . ?
B9 B3 B6 B4 111.4(13) . . . . ?
B2 B3 B6 B4 138.3(12) . . . . ?
Ti3 B3 B6 B4 46.4(10) . . . . ?
B7 B1 B6 B2 110.4(12) . . . . ?
B5 B1 B6 B2 148.6(12) . . . . ?
Ti1 B1 B6 B2 42.1(9) . . . . ?
B7 B1 B6 B5 -38.1(11) . . . . ?
B2 B1 B6 B5 -148.6(12) . . . . ?
Ti1 B1 B6 B5 -106.5(11) . . . . ?
B7 B1 B6 B3 69.1(14) . . . . ?
B5 B1 B6 B3 107.3(13) . . . . ?
B2 B1 B6 B3 -41.3(11) . . . . ?
Ti1 B1 B6 B3 0.8(14) . . . . ?
B7 B1 B6 B4 6.3(14) . . . . ?
B5 B1 B6 B4 44.4(11) . . . . ?
B2 B1 B6 B4 -104.2(12) . . . . ?
Ti1 B1 B6 B4 -62.1(13) . . . . ?
B8 B4 B6 B2 -74.5(15) . . . . ?
B3 B4 B6 B2 38.4(12) . . . . ?
B5 B4 B6 B2 -109.1(13) . . . . ?
Ti3 B4 B6 B2 -1.9(15) . . . . ?
B8 B4 B6 B5 34.6(12) . . . . ?
B3 B4 B6 B5 147.6(13) . . . . ?
Ti3 B4 B6 B5 107.3(11) . . . . ?
B8 B4 B6 B3 -112.9(13) . . . . ?
B5 B4 B6 B3 -147.6(13) . . . . ?
Ti3 B4 B6 B3 -40.3(9) . . . . ?
B8 B4 B6 B1 -9.7(15) . . . . ?
B3 B4 B6 B1 103.2(13) . . . . ?
B5 B4 B6 B1 -44.3(10) . . . . ?
Ti3 B4 B6 B1 62.9(13) . . . . ?
B6 B1 B7 B8 -0.8(16) . . . . ?
B5 B1 B7 B8 -38.9(12) . . . . ?
B2 B1 B7 B8 61.4(17) . . . . ?
Ti1 B1 B7 B8 108.9(11) . . . . ?
B6 B1 B7 B5 38.0(11) . . . . ?
B2 B1 B7 B5 100.2(14) . . . . ?
Ti1 B1 B7 B5 147.8(10) . . . . ?
B6 B1 B7 Cl1 -171.7(10) . . . . ?
B5 B1 B7 Cl1 150.3(13) . . . . ?
B2 B1 B7 Cl1 -109.5(13) . . . . ?
Ti1 B1 B7 Cl1 -62.0(8) . . . . ?
B6 B1 B7 Ti1 -109.7(10) . . . . ?
B5 B1 B7 Ti1 -147.8(9) . . . . ?
B2 B1 B7 Ti1 -47.5(11) . . . . ?
B6 B1 B7 Ti2 -75(3) . . . . ?
B5 B1 B7 Ti2 -113(3) . . . . ?
B2 B1 B7 Ti2 -13(4) . . . . ?
Ti1 B1 B7 Ti2 35(3) . . . . ?
B6 B5 B7 B8 101.6(13) . . . . ?
B1 B5 B7 B8 140.0(12) . . . . ?
B4 B5 B7 B8 38.7(11) . . . . ?
B6 B5 B7 B1 -38.4(11) . . . . ?
B8 B5 B7 B1 -140.0(12) . . . . ?
B4 B5 B7 B1 -101.3(11) . . . . ?
B6 B5 B7 Cl1 -135(2) . . . . ?
B8 B5 B7 Cl1 124(3) . . . . ?
B1 B5 B7 Cl1 -96(3) . . . . ?
B4 B5 B7 Cl1 162(2) . . . . ?
B6 B5 B7 Ti1 2.0(16) . . . . ?
B8 B5 B7 Ti1 -99.6(13) . . . . ?
B1 B5 B7 Ti1 40.3(11) . . . . ?
B4 B5 B7 Ti1 -60.9(14) . . . . ?
B6 B5 B7 Ti2 119.0(11) . . . . ?
B8 B5 B7 Ti2 17.4(11) . . . . ?
B1 B5 B7 Ti2 157.4(12) . . . . ?
B4 B5 B7 Ti2 56.1(14) . . . . ?
B1 B7 B8 B4 -5.5(16) . . . . ?
B5 B7 B8 B4 -44.1(12) . . . . ?
Cl1 B7 B8 B4 164.1(11) . . . . ?
Ti1 B7 B8 B4 77.4(13) . . . . ?
Ti2 B7 B8 B4 152.2(12) . . . . ?
B1 B7 B8 B5 38.7(12) . . . . ?
Cl1 B7 B8 B5 -151.8(15) . . . . ?
Ti1 B7 B8 B5 121.6(11) . . . . ?
Ti2 B7 B8 B5 -163.6(10) . . . . ?
B1 B7 B8 Ti2 -157.7(11) . . . . ?
B5 B7 B8 Ti2 163.6(10) . . . . ?
Cl1 B7 B8 Ti2 11.9(12) . . . . ?
Ti1 B7 B8 Ti2 -74.8(8) . . . . ?
B1 B7 B8 Ti3 -80.2(12) . . . . ?
B5 B7 B8 Ti3 -118.9(11) . . . . ?
Cl1 B7 B8 Ti3 89.4(13) . . . . ?
Ti1 B7 B8 Ti3 2.7(11) . . . . ?
Ti2 B7 B8 Ti3 77.5(6) . . . . ?
B3 B4 B8 B7 -53.2(16) . . . . ?
B5 B4 B8 B7 42.4(11) . . . . ?
B6 B4 B8 B7 9.2(15) . . . . ?
Ti3 B4 B8 B7 -96.7(10) . . . . ?
B3 B4 B8 B5 -95.6(13) . . . . ?
B6 B4 B8 B5 -33.1(11) . . . . ?
Ti3 B4 B8 B5 -139.0(9) . . . . ?
B3 B4 B8 Ti2 38(3) . . . . ?
B5 B4 B8 Ti2 133(3) . . . . ?
B6 B4 B8 Ti2 100(3) . . . . ?
Ti3 B4 B8 Ti2 -6(2) . . . . ?
B3 B4 B8 Ti3 43.4(11) . . . . ?
B5 B4 B8 Ti3 139.0(9) . . . . ?
B6 B4 B8 Ti3 105.9(10) . . . . ?
B6 B5 B8 B7 -96.8(13) . . . . ?
B1 B5 B8 B7 -34.4(11) . . . . ?
B4 B5 B8 B7 -131.9(13) . . . . ?
B7 B5 B8 B4 131.9(13) . . . . ?
B6 B5 B8 B4 35.1(11) . . . . ?
B1 B5 B8 B4 97.5(12) . . . . ?
B7 B5 B8 Ti2 -21.7(13) . . . . ?
B6 B5 B8 Ti2 -118.5(14) . . . . ?
B1 B5 B8 Ti2 -56.0(18) . . . . ?
B4 B5 B8 Ti2 -153.5(16) . . . . ?
B7 B5 B8 Ti3 85.4(11) . . . . ?
B6 B5 B8 Ti3 -11.4(15) . . . . ?
B1 B5 B8 Ti3 51.0(14) . . . . ?
B4 B5 B8 Ti3 -46.5(10) . . . . ?
B6 B2 B9 B3 -28.1(12) . . . . ?
B1 B2 B9 B3 -92.8(13) . . . . ?
Ti1 B2 B9 B3 -137.2(10) . . . . ?
B6 B2 B9 Ti3 24.9(19) . . . . ?
B1 B2 B9 Ti3 -39.8(18) . . . . ?
B3 B2 B9 Ti3 53.0(13) . . . . ?
Ti1 B2 B9 Ti3 -84.2(11) . . . . ?
B6 B2 B9 Ti1 109.1(11) . . . . ?
B1 B2 B9 Ti1 44.4(12) . . . . ?
B3 B2 B9 Ti1 137.2(10) . . . . ?
B6 B3 B9 B2 27.8(12) . . . . ?
B4 B3 B9 B2 95.5(14) . . . . ?
Ti3 B3 B9 B2 141.3(11) . . . . ?
B6 B3 B9 Ti3 -113.5(10) . . . . ?
B4 B3 B9 Ti3 -45.8(11) . . . . ?
B2 B3 B9 Ti3 -141.3(11) . . . . ?
B6 B3 B9 Ti1 -30.0(17) . . . . ?
B4 B3 B9 Ti1 37.7(17) . . . . ?
B2 B3 B9 Ti1 -57.8(12) . . . . ?
Ti3 B3 B9 Ti1 83.5(10) . . . . ?
B8 B7 Cl1 Ti2 -11.4(12) . . . . ?
B1 B7 Cl1 Ti2 157.9(12) . . . . ?
B5 B7 Cl1 Ti2 -120(3) . . . . ?
Ti1 B7 Cl1 Ti2 95.1(3) . . . . ?
B8 B7 Cl1 Ti1 -106.6(14) . . . . ?
B1 B7 Cl1 Ti1 62.7(10) . . . . ?
B5 B7 Cl1 Ti1 145(3) . . . . ?
Ti2 B7 Cl1 Ti1 -95.1(3) . . . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.079


# start Validation Reply Form
_vrf_THETM01_TI3G                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The crystal was poorly diffracting at higher 
Bragg angles. Recrystallisation and fresh data collection did not
improve the situation.
;
_vrf_PLAT090_TI3G                
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.81 Note  
RESPONSE: This is due to poor resolution of data collection.
The crystal was poorly diffracting at higher 
Bragg angles. Recrystallisation and fresh data collection did not
improve the situation.
;
_vrf_PLAT341_TI3G                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0211 Ang.  
RESPONSE: There could be minor disorders in the Cp* moieties 
which could not resolved.
;
# 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_SB_DG33
_database_code_depnum_ccdc_archive 'CCDC 2385700'
loop_
_audit_author_name
_audit_author_address
'SUBHASH BAIRAGI'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2024-09-22 deposited with the CCDC.	2025-02-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H49 B5 Se2 Ti2'
_chemical_formula_weight         741.48

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   15.9297(12)
_cell_length_b                   16.0271(12)
_cell_length_c                   29.237(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7464.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9339
_cell_measurement_theta_min      2.2774
_cell_measurement_theta_max      24.7601

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             3024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.398
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6632
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  SADABS-2016/2
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            347161
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         2.278
_diffrn_reflns_theta_max         28.431
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9346
_reflns_number_gt                7152
_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.
 
 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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_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)+(0.0274P)²+15.7865P] 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         9346
_refine_ls_number_parameters     407
_refine_ls_number_restraints     247
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0871
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.008
_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
C1 C 0.3606(2) 0.6404(2) 0.41798(12) 0.0388(7) Uani 1 1 d . U . . .
C2 C 0.3198(2) 0.6216(2) 0.45910(13) 0.0468(9) Uani 1 1 d . U . . .
H2A H 0.348725 0.589777 0.481526 0.056 Uiso 1 1 calc R U . . .
C3 C 0.2383(3) 0.6481(3) 0.46823(16) 0.0608(11) Uani 1 1 d . U . . .
H3A H 0.212123 0.633907 0.496371 0.073 Uiso 1 1 calc R U . . .
C4 C 0.1958(3) 0.6949(3) 0.43632(17) 0.0646(13) Uani 1 1 d . U . . .
H4 H 0.139650 0.711762 0.442041 0.078 Uiso 1 1 calc R U . . .
C5 C 0.2350(3) 0.7175(3) 0.39571(18) 0.0644(12) Uani 1 1 d . U . . .
H5A H 0.206290 0.751176 0.374060 0.077 Uiso 1 1 calc R U . . .
C6 C 0.3171(3) 0.6904(2) 0.38674(15) 0.0513(10) Uani 1 1 d . U . . .
H6A H 0.343645 0.706349 0.358985 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7324(2) 0.71606(19) 0.36238(13) 0.0404(8) Uani 1 1 d . U . . .
C8 C 0.7556(2) 0.6768(2) 0.32093(12) 0.0385(7) Uani 1 1 d . U . . .
C9 C 0.79346(19) 0.59903(19) 0.33172(11) 0.0323(7) Uani 1 1 d . U . . .
C10 C 0.79586(19) 0.59202(19) 0.37990(11) 0.0325(7) Uani 1 1 d . U . . .
C11 C 0.7582(2) 0.6638(2) 0.39901(11) 0.0376(7) Uani 1 1 d . U . . .
C12 C 0.6970(3) 0.8021(2) 0.36639(18) 0.0676(14) Uani 1 1 d . U . . .
H12A H 0.742530 0.843074 0.363931 0.101 Uiso 1 1 calc R U . . .
H12B H 0.669119 0.808291 0.396066 0.101 Uiso 1 1 calc R U . . .
H12C H 0.656304 0.811509 0.341805 0.101 Uiso 1 1 calc R U . . .
C13 C 0.3743(2) 0.4084(2) 0.37713(14) 0.0414(8) Uani 1 1 d . U . . .
C14 C 0.4232(2) 0.3855(2) 0.41539(11) 0.0359(7) Uani 1 1 d . U . . .
C15 C 0.4891(2) 0.3345(2) 0.39942(12) 0.0373(7) Uani 1 1 d . U . . .
C16 C 0.4809(2) 0.32451(19) 0.35201(12) 0.0391(8) Uani 1 1 d . U . . .
C17 C 0.4100(2) 0.3702(2) 0.33790(12) 0.0421(8) Uani 1 1 d . U . . .
C18 C 0.2922(2) 0.4550(3) 0.3761(2) 0.0739(15) Uani 1 1 d . U . . .
H18A H 0.294691 0.498680 0.352721 0.111 Uiso 1 1 calc R U . . .
H18B H 0.282073 0.480507 0.406103 0.111 Uiso 1 1 calc R U . . .
H18C H 0.246569 0.416192 0.368969 0.111 Uiso 1 1 calc R U . . .
C19 C 0.6047(2) 0.4738(2) 0.24351(11) 0.0368(7) Uani 1 1 d . U . . .
C20 C 0.6275(3) 0.5444(3) 0.21930(13) 0.0533(10) Uani 1 1 d . U . . .
H20 H 0.656267 0.588572 0.234318 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6085(3) 0.5510(3) 0.17299(14) 0.0616(12) Uani 1 1 d . U . . .
H21 H 0.623368 0.599893 0.156548 0.074 Uiso 1 1 calc R U . . .
C22 C 0.5681(3) 0.4866(3) 0.15102(14) 0.0620(12) Uani 1 1 d . U . . .
H22 H 0.553687 0.491575 0.119606 0.074 Uiso 1 1 calc R U . . .
C23 C 0.5486(3) 0.4153(3) 0.17466(14) 0.0670(13) Uani 1 1 d . U . . .
H23 H 0.522379 0.370046 0.159298 0.080 Uiso 1 1 calc R U . . .
C24 C 0.5670(3) 0.4089(3) 0.22062(13) 0.0527(10) Uani 1 1 d . U . . .
H24 H 0.553422 0.359145 0.236651 0.063 Uiso 1 1 calc R U . . .
C25 C 0.7518(3) 0.7162(3) 0.27452(14) 0.0597(11) Uani 1 1 d . U . . .
H25A H 0.771647 0.676338 0.251520 0.090 Uiso 1 1 calc R U . . .
H25B H 0.787575 0.765985 0.274010 0.090 Uiso 1 1 calc R U . . .
H25C H 0.693781 0.732141 0.267658 0.090 Uiso 1 1 calc R U . . .
C26 C 0.8356(2) 0.5401(2) 0.29927(13) 0.0481(9) Uani 1 1 d . U . . .
H26A H 0.810014 0.545339 0.268910 0.072 Uiso 1 1 calc R U . . .
H26B H 0.828718 0.482719 0.310310 0.072 Uiso 1 1 calc R U . . .
H26C H 0.895460 0.553507 0.297348 0.072 Uiso 1 1 calc R U . . .
C27 C 0.8415(2) 0.5259(2) 0.40597(13) 0.0488(9) Uani 1 1 d . U . . .
H27A H 0.845825 0.475441 0.387166 0.073 Uiso 1 1 calc R U . . .
H27B H 0.810621 0.513032 0.434109 0.073 Uiso 1 1 calc R U . . .
H27C H 0.897870 0.545751 0.413747 0.073 Uiso 1 1 calc R U . . .
C28 C 0.7537(3) 0.6829(3) 0.44920(13) 0.0596(12) Uani 1 1 d . U . . .
H28A H 0.808395 0.703152 0.459766 0.089 Uiso 1 1 calc R U . . .
H28B H 0.738658 0.632190 0.466026 0.089 Uiso 1 1 calc R U . . .
H28C H 0.711037 0.725897 0.454585 0.089 Uiso 1 1 calc R U . . .
C29 C 0.4050(3) 0.4042(3) 0.46465(14) 0.0678(13) Uani 1 1 d . U . . .
H29A H 0.358502 0.444044 0.466624 0.102 Uiso 1 1 calc R U . . .
H29B H 0.455065 0.428293 0.479016 0.102 Uiso 1 1 calc R U . . .
H29C H 0.389659 0.352549 0.480494 0.102 Uiso 1 1 calc R U . . .
C30 C 0.5506(3) 0.2886(3) 0.42913(17) 0.0636(13) Uani 1 1 d . U . . .
H30A H 0.530958 0.231373 0.433967 0.095 Uiso 1 1 calc R U . . .
H30B H 0.555448 0.317075 0.458685 0.095 Uiso 1 1 calc R U . . .
H30C H 0.605626 0.287514 0.414119 0.095 Uiso 1 1 calc R U . . .
C31 C 0.5325(3) 0.2637(2) 0.32493(17) 0.0672(13) Uani 1 1 d . U . . .
H31A H 0.516805 0.267121 0.292575 0.101 Uiso 1 1 calc R U . . .
H31B H 0.522238 0.207027 0.336189 0.101 Uiso 1 1 calc R U . . .
H31C H 0.592158 0.277284 0.328346 0.101 Uiso 1 1 calc R U . . .
C32 C 0.3710(3) 0.3690(3) 0.29103(16) 0.0782(16) Uani 1 1 d . U . . .
H32A H 0.415298 0.370552 0.267796 0.117 Uiso 1 1 calc R U . . .
H32B H 0.334392 0.417690 0.287423 0.117 Uiso 1 1 calc R U . . .
H32C H 0.337855 0.317898 0.287356 0.117 Uiso 1 1 calc R U . . .
B1 B 0.4520(2) 0.6048(2) 0.40875(13) 0.0330(7) Uani 1 1 d . U . . .
B2 B 0.5083(2) 0.6111(2) 0.35881(13) 0.0317(7) Uani 1 1 d . U . . .
B3 B 0.5381(2) 0.6751(2) 0.40230(14) 0.0362(8) Uani 1 1 d D U . . .
B4 B 0.5348(3) 0.6566(2) 0.30843(14) 0.0389(9) Uani 1 1 d . U . . .
B5 B 0.4516(2) 0.5820(2) 0.31216(13) 0.0359(8) Uani 1 1 d . U . . .
Se1 Se 0.63554(2) 0.47726(2) 0.41271(2) 0.02805(8) Uani 1 1 d . U . . .
Se2 Se 0.63323(2) 0.45852(2) 0.30792(2) 0.02986(8) Uani 1 1 d . U . . .
Ti1 Ti 0.50615(3) 0.47129(3) 0.36688(2) 0.02528(11) Uani 1 1 d . U . . .
Ti2 Ti 0.64984(3) 0.59410(3) 0.35871(2) 0.02663(11) Uani 1 1 d . U . . .
H3 H 0.465(2) 0.539(2) 0.4222(11) 0.040 Uiso 1 1 d . U . . .
H10 H 0.608(2) 0.658(2) 0.4114(11) 0.040 Uiso 1 1 d . U . . .
H7 H 0.506(2) 0.642(2) 0.4340(12) 0.040 Uiso 1 1 d . U . . .
H8 H 0.520(2) 0.7450(13) 0.4101(11) 0.040 Uiso 1 1 d D U . . .
H5 H 0.382(2) 0.602(2) 0.3063(11) 0.040 Uiso 1 1 d . U . . .
H1 H 0.520(2) 0.717(2) 0.2990(11) 0.040 Uiso 1 1 d . U . . .
H2 H 0.604(2) 0.638(2) 0.3020(11) 0.040 Uiso 1 1 d . U . . .
H9 H 0.462(2) 0.512(2) 0.3086(11) 0.040 Uiso 1 1 d . U . . .
H6 H 0.495(2) 0.611(2) 0.2807(11) 0.040 Uiso 1 1 d . U . . .


_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
C1 C6 1.399(5) . ?
C1 C2 1.399(5) . ?
C1 B1 1.587(5) . ?
C2 C3 1.392(5) . ?
C2 H2A 0.9500 . ?
C3 C4 1.375(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(6) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.415(5) . ?
C7 C11 1.420(5) . ?
C7 C12 1.495(5) . ?
C7 Ti2 2.359(3) . ?
C8 C9 1.420(5) . ?
C8 C25 1.498(5) . ?
C8 Ti2 2.412(3) . ?
C9 C10 1.414(4) . ?
C9 C26 1.498(5) . ?
C9 Ti2 2.421(3) . ?
C10 C11 1.413(5) . ?
C10 C27 1.494(5) . ?
C10 Ti2 2.407(3) . ?
C11 C28 1.501(5) . ?
C11 Ti2 2.369(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.412(5) . ?
C13 C17 1.419(5) . ?
C13 C18 1.505(5) . ?
C13 Ti1 2.350(3) . ?
C14 C15 1.410(5) . ?
C14 C29 1.499(5) . ?
C14 Ti1 2.376(3) . ?
C15 C16 1.401(5) . ?
C15 C30 1.502(5) . ?
C15 Ti1 2.405(3) . ?
C16 C17 1.408(5) . ?
C16 C31 1.501(5) . ?
C16 Ti1 2.426(3) . ?
C17 C32 1.505(5) . ?
C17 Ti1 2.385(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C24 1.375(5) . ?
C19 C20 1.383(5) . ?
C19 Se2 1.953(3) . ?
C20 C21 1.391(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.374(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.372(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
B1 B2 1.717(5) . ?
B1 B3 1.784(5) . ?
B1 Ti1 2.612(4) . ?
B1 H3 1.15(3) . ?
B1 H7 1.28(3) . ?
B2 B4 1.696(5) . ?
B2 B3 1.700(5) . ?
B2 B5 1.701(5) . ?
B2 Ti1 2.254(3) . ?
B2 Ti2 2.271(4) . ?
B3 Ti2 2.545(4) . ?
B3 H10 1.17(3) . ?
B3 H7 1.18(3) . ?
B3 H8 1.179(18) . ?
B4 B5 1.787(6) . ?
B4 Ti2 2.554(4) . ?
B4 H1 1.03(3) . ?
B4 H2 1.16(3) . ?
B4 H6 1.26(3) . ?
B5 Ti1 2.542(4) . ?
B5 H5 1.16(3) . ?
B5 H9 1.14(3) . ?
B5 H6 1.24(3) . ?
Se1 Ti2 2.4598(6) . ?
Se1 Ti1 2.4602(6) . ?
Se2 Ti2 2.6451(6) . ?
Se2 Ti1 2.6666(6) . ?
Ti1 Ti2 3.0281(7) . ?
Ti1 H3 2.05(3) . ?
Ti1 H9 1.96(3) . ?
Ti2 H10 1.97(3) . ?
Ti2 H2 1.94(3) . ?

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
C6 C1 C2 117.0(3) . . ?
C6 C1 B1 123.3(3) . . ?
C2 C1 B1 119.7(3) . . ?
C3 C2 C1 122.2(4) . . ?
C3 C2 H2A 118.9 . . ?
C1 C2 H2A 118.9 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 120.1(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 H5A 120.1 . . ?
C6 C5 H5A 120.1 . . ?
C1 C6 C5 121.1(4) . . ?
C1 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
C8 C7 C11 108.0(3) . . ?
C8 C7 C12 125.2(4) . . ?
C11 C7 C12 126.4(4) . . ?
C8 C7 Ti2 74.83(18) . . ?
C11 C7 Ti2 72.95(17) . . ?
C12 C7 Ti2 123.9(2) . . ?
C7 C8 C9 108.1(3) . . ?
C7 C8 C25 125.3(3) . . ?
C9 C8 C25 126.1(3) . . ?
C7 C8 Ti2 70.69(18) . . ?
C9 C8 Ti2 73.28(18) . . ?
C25 C8 Ti2 128.2(3) . . ?
C10 C9 C8 107.6(3) . . ?
C10 C9 C26 124.7(3) . . ?
C8 C9 C26 127.1(3) . . ?
C10 C9 Ti2 72.43(17) . . ?
C8 C9 Ti2 72.55(18) . . ?
C26 C9 Ti2 127.5(2) . . ?
C11 C10 C9 108.5(3) . . ?
C11 C10 C27 125.6(3) . . ?
C9 C10 C27 125.3(3) . . ?
C11 C10 Ti2 71.33(18) . . ?
C9 C10 Ti2 73.52(18) . . ?
C27 C10 Ti2 127.7(2) . . ?
C10 C11 C7 107.7(3) . . ?
C10 C11 C28 124.9(4) . . ?
C7 C11 C28 127.1(3) . . ?
C10 C11 Ti2 74.27(18) . . ?
C7 C11 Ti2 72.11(18) . . ?
C28 C11 Ti2 123.2(2) . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C17 107.8(3) . . ?
C14 C13 C18 128.6(4) . . ?
C17 C13 C18 123.2(4) . . ?
C14 C13 Ti1 73.65(18) . . ?
C17 C13 Ti1 73.91(19) . . ?
C18 C13 Ti1 124.1(2) . . ?
C15 C14 C13 107.4(3) . . ?
C15 C14 C29 125.3(4) . . ?
C13 C14 C29 127.0(4) . . ?
C15 C14 Ti1 73.98(18) . . ?
C13 C14 Ti1 71.58(18) . . ?
C29 C14 Ti1 124.4(2) . . ?
C16 C15 C14 108.9(3) . . ?
C16 C15 C30 125.2(4) . . ?
C14 C15 C30 125.3(4) . . ?
C16 C15 Ti1 73.95(18) . . ?
C14 C15 Ti1 71.74(18) . . ?
C30 C15 Ti1 127.0(2) . . ?
C15 C16 C17 107.8(3) . . ?
C15 C16 C31 123.0(4) . . ?
C17 C16 C31 128.5(4) . . ?
C15 C16 Ti1 72.33(18) . . ?
C17 C16 Ti1 71.39(18) . . ?
C31 C16 Ti1 129.3(2) . . ?
C16 C17 C13 108.0(3) . . ?
C16 C17 C32 126.3(4) . . ?
C13 C17 C32 125.1(4) . . ?
C16 C17 Ti1 74.59(19) . . ?
C13 C17 Ti1 71.21(18) . . ?
C32 C17 Ti1 126.7(3) . . ?
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 . . ?
C24 C19 C20 119.0(3) . . ?
C24 C19 Se2 118.4(3) . . ?
C20 C19 Se2 122.4(3) . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.0(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 119.7(4) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.3(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 120.7(4) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C8 C25 H25A 109.5 . . ?
C8 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C8 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C9 C26 H26A 109.5 . . ?
C9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C27 H27A 109.5 . . ?
C10 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C10 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C11 C28 H28A 109.5 . . ?
C11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C14 C29 H29A 109.5 . . ?
C14 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C14 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C30 H30A 109.5 . . ?
C15 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C15 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C16 C31 H31A 109.5 . . ?
C16 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C16 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C32 H32A 109.5 . . ?
C17 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C17 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C1 B1 B2 127.1(3) . . ?
C1 B1 B3 119.8(3) . . ?
B2 B1 B3 58.1(2) . . ?
C1 B1 Ti1 132.6(2) . . ?
B2 B1 Ti1 58.47(15) . . ?
B3 B1 Ti1 102.3(2) . . ?
C1 B1 H3 115.9(18) . . ?
B2 B1 H3 104.6(17) . . ?
B3 B1 H3 118.8(18) . . ?
Ti1 B1 H3 49.1(17) . . ?
C1 B1 H7 110.3(15) . . ?
B2 B1 H7 96.5(16) . . ?
B3 B1 H7 41.5(15) . . ?
Ti1 B1 H7 115.7(15) . . ?
H3 B1 H7 97(2) . . ?
B4 B2 B3 108.8(3) . . ?
B4 B2 B5 63.5(2) . . ?
B3 B2 B5 155.9(3) . . ?
B4 B2 B1 153.3(3) . . ?
B3 B2 B1 62.9(2) . . ?
B5 B2 B1 112.8(3) . . ?
B4 B2 Ti1 121.4(2) . . ?
B3 B2 Ti1 121.7(2) . . ?
B5 B2 Ti1 78.64(18) . . ?
B1 B2 Ti1 81.04(18) . . ?
B4 B2 Ti2 78.7(2) . . ?
B3 B2 Ti2 78.28(19) . . ?
B5 B2 Ti2 119.6(2) . . ?
B1 B2 Ti2 120.8(2) . . ?
Ti1 B2 Ti2 84.03(12) . . ?
B2 B3 B1 59.0(2) . . ?
B2 B3 Ti2 60.86(17) . . ?
B1 B3 Ti2 105.6(2) . . ?
B2 B3 H10 106.8(17) . . ?
B1 B3 H10 123.4(17) . . ?
Ti2 B3 H10 48.1(16) . . ?
B2 B3 H7 101.3(17) . . ?
B1 B3 H7 45.7(16) . . ?
Ti2 B3 H7 118.1(17) . . ?
H10 B3 H7 97(2) . . ?
B2 B3 H8 130.6(17) . . ?
B1 B3 H8 113.2(17) . . ?
Ti2 B3 H8 138.7(17) . . ?
H10 B3 H8 114(2) . . ?
H7 B3 H8 100(2) . . ?
B2 B4 B5 58.4(2) . . ?
B2 B4 Ti2 60.67(17) . . ?
B5 B4 Ti2 103.6(2) . . ?
B2 B4 H1 125.4(19) . . ?
B5 B4 H1 119(2) . . ?
Ti2 B4 H1 132.9(19) . . ?
B2 B4 H2 105.5(17) . . ?
B5 B4 H2 123.0(17) . . ?
Ti2 B4 H2 46.3(17) . . ?
H1 B4 H2 114(3) . . ?
B2 B4 H6 100.5(16) . . ?
B5 B4 H6 44.0(15) . . ?
Ti2 B4 H6 119.8(16) . . ?
H1 B4 H6 105(2) . . ?
H2 B4 H6 103(2) . . ?
B2 B5 B4 58.1(2) . . ?
B2 B5 Ti1 60.36(16) . . ?
B4 B5 Ti1 104.6(2) . . ?
B2 B5 H5 123.0(17) . . ?
B4 B5 H5 120.4(17) . . ?
Ti1 B5 H5 127.8(17) . . ?
B2 B5 H9 105.6(17) . . ?
B4 B5 H9 123.4(18) . . ?
Ti1 B5 H9 47.3(17) . . ?
H5 B5 H9 113(2) . . ?
B2 B5 H6 101.2(16) . . ?
B4 B5 H6 44.9(16) . . ?
Ti1 B5 H6 122.1(16) . . ?
H5 B5 H6 109(2) . . ?
H9 B5 H6 103(2) . . ?
Ti2 Se1 Ti1 75.973(19) . . ?
C19 Se2 Ti2 117.48(10) . . ?
C19 Se2 Ti1 115.92(10) . . ?
Ti2 Se2 Ti1 69.512(17) . . ?
B2 Ti1 C13 116.99(13) . . ?
B2 Ti1 C14 130.28(13) . . ?
C13 Ti1 C14 34.77(12) . . ?
B2 Ti1 C17 130.41(13) . . ?
C13 Ti1 C17 34.88(13) . . ?
C14 Ti1 C17 57.45(12) . . ?
B2 Ti1 C15 161.72(13) . . ?
C13 Ti1 C15 57.15(11) . . ?
C14 Ti1 C15 34.28(11) . . ?
C17 Ti1 C15 56.56(12) . . ?
B2 Ti1 C16 161.46(13) . . ?
C13 Ti1 C16 57.21(12) . . ?
C14 Ti1 C16 56.88(11) . . ?
C17 Ti1 C16 34.01(12) . . ?
C15 Ti1 C16 33.72(12) . . ?
B2 Ti1 Se1 90.31(9) . . ?
C13 Ti1 Se1 134.13(10) . . ?
C14 Ti1 Se1 99.38(9) . . ?
C17 Ti1 Se1 139.28(9) . . ?
C15 Ti1 Se1 85.10(8) . . ?
C16 Ti1 Se1 105.92(9) . . ?
B2 Ti1 B5 41.00(12) . . ?
C13 Ti1 B5 94.26(13) . . ?
C14 Ti1 B5 126.13(13) . . ?
C17 Ti1 B5 91.79(12) . . ?
C15 Ti1 B5 147.84(12) . . ?
C16 Ti1 B5 120.49(13) . . ?
Se1 Ti1 B5 127.01(9) . . ?
B2 Ti1 B1 40.49(13) . . ?
C13 Ti1 B1 89.80(12) . . ?
C14 Ti1 B1 90.62(12) . . ?
C17 Ti1 B1 120.73(13) . . ?
C15 Ti1 B1 121.61(12) . . ?
C16 Ti1 B1 145.46(12) . . ?
Se1 Ti1 B1 89.40(8) . . ?
B5 Ti1 B1 67.06(12) . . ?
B2 Ti1 Se2 89.82(10) . . ?
C13 Ti1 Se2 136.75(10) . . ?
C14 Ti1 Se2 139.76(8) . . ?
C17 Ti1 Se2 101.87(10) . . ?
C15 Ti1 Se2 105.75(9) . . ?
C16 Ti1 Se2 86.31(8) . . ?
Se1 Ti1 Se2 73.685(18) . . ?
B5 Ti1 Se2 84.62(10) . . ?
B1 Ti1 Se2 128.06(9) . . ?
B2 Ti1 Ti2 48.22(10) . . ?
C13 Ti1 Ti2 164.76(8) . . ?
C14 Ti1 Ti2 147.49(8) . . ?
C17 Ti1 Ti2 154.02(9) . . ?
C15 Ti1 Ti2 135.15(8) . . ?
C16 Ti1 Ti2 137.87(8) . . ?
Se1 Ti1 Ti2 52.009(16) . . ?
B5 Ti1 Ti2 75.82(9) . . ?
B1 Ti1 Ti2 75.76(8) . . ?
Se2 Ti1 Ti2 54.910(16) . . ?
B2 Ti1 H3 64.1(9) . . ?
C13 Ti1 H3 80.7(10) . . ?
C14 Ti1 H3 69.9(10) . . ?
C17 Ti1 H3 115.6(10) . . ?
C15 Ti1 H3 97.6(9) . . ?
C16 Ti1 H3 126.8(10) . . ?
Se1 Ti1 H3 79.6(10) . . ?
B5 Ti1 H3 91.0(10) . . ?
B1 Ti1 H3 25.0(9) . . ?
Se2 Ti1 H3 142.4(10) . . ?
Ti2 Ti1 H3 87.8(10) . . ?
B2 Ti1 H9 65.3(10) . . ?
C13 Ti1 H9 86.0(10) . . ?
C14 Ti1 H9 120.7(10) . . ?
C17 Ti1 H9 71.6(10) . . ?
C15 Ti1 H9 127.4(10) . . ?
C16 Ti1 H9 96.2(10) . . ?
Se1 Ti1 H9 139.9(10) . . ?
B5 Ti1 H9 25.2(10) . . ?
B1 Ti1 H9 90.8(10) . . ?
Se2 Ti1 H9 74.9(10) . . ?
Ti2 Ti1 H9 89.4(10) . . ?
H3 Ti1 H9 113.1(14) . . ?
B2 Ti2 C7 117.01(12) . . ?
B2 Ti2 C11 131.74(12) . . ?
C7 Ti2 C11 34.95(12) . . ?
B2 Ti2 C10 163.86(12) . . ?
C7 Ti2 C10 57.38(11) . . ?
C11 Ti2 C10 34.41(11) . . ?
B2 Ti2 C8 128.92(12) . . ?
C7 Ti2 C8 34.47(12) . . ?
C11 Ti2 C8 57.29(11) . . ?
C10 Ti2 C8 56.65(11) . . ?
B2 Ti2 C9 159.14(12) . . ?
C7 Ti2 C9 57.37(11) . . ?
C11 Ti2 C9 57.22(11) . . ?
C10 Ti2 C9 34.04(10) . . ?
C8 Ti2 C9 34.17(11) . . ?
B2 Ti2 Se1 89.93(9) . . ?
C7 Ti2 Se1 130.80(10) . . ?
C11 Ti2 Se1 96.17(9) . . ?
C10 Ti2 Se1 85.05(7) . . ?
C8 Ti2 Se1 140.98(8) . . ?
C9 Ti2 Se1 108.75(8) . . ?
B2 Ti2 B3 40.85(12) . . ?
C7 Ti2 B3 86.85(12) . . ?
C11 Ti2 B3 91.15(12) . . ?
C10 Ti2 B3 123.66(12) . . ?
C8 Ti2 B3 115.98(13) . . ?
C9 Ti2 B3 143.86(12) . . ?
Se1 Ti2 B3 90.11(9) . . ?
B2 Ti2 B4 40.64(13) . . ?
C7 Ti2 B4 95.83(13) . . ?
C11 Ti2 B4 128.61(13) . . ?
C10 Ti2 B4 147.88(12) . . ?
C8 Ti2 B4 91.29(12) . . ?
C9 Ti2 B4 118.53(12) . . ?
Se1 Ti2 B4 126.97(10) . . ?
B3 Ti2 B4 65.57(14) . . ?
B2 Ti2 Se2 90.01(9) . . ?
C7 Ti2 Se2 139.65(9) . . ?
C11 Ti2 Se2 137.68(9) . . ?
C10 Ti2 Se2 103.28(8) . . ?
C8 Ti2 Se2 105.32(9) . . ?
C9 Ti2 Se2 86.46(8) . . ?
Se1 Ti2 Se2 74.077(17) . . ?
B3 Ti2 Se2 129.04(9) . . ?
B4 Ti2 Se2 85.82(9) . . ?
B2 Ti2 Ti1 47.75(9) . . ?
C7 Ti2 Ti1 163.07(8) . . ?
C11 Ti2 Ti1 144.87(8) . . ?
C10 Ti2 Ti1 134.51(8) . . ?
C8 Ti2 Ti1 157.14(9) . . ?
C9 Ti2 Ti1 139.56(8) . . ?
Se1 Ti2 Ti1 52.019(15) . . ?
B3 Ti2 Ti1 76.29(9) . . ?
B4 Ti2 Ti1 75.98(9) . . ?
Se2 Ti2 Ti1 55.578(15) . . ?
B2 Ti2 H10 66.2(10) . . ?
C7 Ti2 H10 74.1(10) . . ?
C11 Ti2 H10 67.4(10) . . ?
C10 Ti2 H10 97.9(10) . . ?
C8 Ti2 H10 108.3(10) . . ?
C9 Ti2 H10 124.2(10) . . ?
Se1 Ti2 H10 81.9(10) . . ?
B3 Ti2 H10 26.3(10) . . ?
B4 Ti2 H10 90.1(10) . . ?
Se2 Ti2 H10 146.2(10) . . ?
Ti1 Ti2 H10 90.9(10) . . ?
B2 Ti2 H2 65.5(10) . . ?
C7 Ti2 H2 87.0(10) . . ?
C11 Ti2 H2 121.8(10) . . ?
C10 Ti2 H2 125.9(10) . . ?
C8 Ti2 H2 70.8(10) . . ?
C9 Ti2 H2 93.7(10) . . ?
Se1 Ti2 H2 142.1(10) . . ?
B3 Ti2 H2 88.9(10) . . ?
B4 Ti2 H2 25.6(10) . . ?
Se2 Ti2 H2 77.3(10) . . ?
Ti1 Ti2 H2 91.1(10) . . ?
H10 Ti2 H2 110.7(14) . . ?

_refine_diff_density_max         0.627
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.078




