#------------------------------------------------------------------------------
#$Date: 2026-03-17 00:57:49 +0100 (Tue 17 de Mar de 2026) $
#$Revision: 305099 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/06/7720694.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7720694
loop_
_publ_author_name
'Bairagi, Subhash'
'Chatterjee, Debipada'
'Patel, Deepak Kumar'
'Acharya, Swetashree'
'Ghosh, Sundargopal'
_publ_section_title
;
 A 14-Vertex Bud-Shaped [(Cp*Ti)2B12H18] Cluster
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT03098F
_journal_year                    2026
_chemical_formula_sum            'C20 H48 B14 O S Ti2'
_chemical_formula_weight         583.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2025-09-12 deposited with the CCDC.	2026-03-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.496(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9743(11)
_cell_length_b                   19.9731(12)
_cell_length_c                   18.6090(12)
_cell_measurement_reflns_used    9224
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.9
_cell_measurement_theta_min      2.8
_cell_volume                     6255.7(7)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2016)'
_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Kappa Apex2 CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1781
_diffrn_reflns_av_unetI/netI     0.0650
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            351087
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.322
_diffrn_reflns_theta_min         2.039
_diffrn_source                   'Sealed tube'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_description       block
_exptl_crystal_F_000             2448
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.929
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1153
_refine_ls_number_reflns         15558
_refine_ls_number_restraints     4334
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.1233
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0759P)²+8.1518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1546
_refine_ls_wR_factor_ref         0.1887
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9407
_reflns_number_total             15558
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5dt03098f2.cif
_cod_data_source_block           DGBN2
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720694
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_min   0.891
_shelx_estimated_absorpt_t_max   0.938
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.7613(2) 0.3148(2) 0.6788(3) 0.0567(11) Uani 1 1 d . U . . .
C2 C 0.7946(2) 0.3275(2) 0.7622(3) 0.0505(10) Uani 1 1 d . U . . .
C3 C 0.8177(2) 0.3959(2) 0.7756(3) 0.0497(10) Uani 1 1 d . U . . .
C4 C 0.7994(2) 0.4245(2) 0.7008(3) 0.0533(10) Uani 1 1 d . U . . .
C5 C 0.7654(2) 0.3754(3) 0.6408(3) 0.0582(12) Uani 1 1 d . U . . .
C6 C 0.7267(3) 0.2491(3) 0.6392(4) 0.0909(19) Uani 1 1 d . U . . .
H6A H 0.707356 0.252922 0.580626 0.136 Uiso 1 1 calc R U . . .
H6B H 0.767701 0.214339 0.661012 0.136 Uiso 1 1 calc R U . . .
H6C H 0.682526 0.237203 0.650218 0.136 Uiso 1 1 calc R U . . .
C7 C 0.8006(3) 0.2776(3) 0.8246(3) 0.0788(16) Uani 1 1 d . U . . .
H7A H 0.747625 0.269334 0.819685 0.118 Uiso 1 1 calc R U . . .
H7B H 0.835427 0.295255 0.878773 0.118 Uiso 1 1 calc R U . . .
H7C H 0.822638 0.235660 0.816445 0.118 Uiso 1 1 calc R U . . .
C8 C 0.8399(3) 0.4346(3) 0.8521(3) 0.0756(15) Uani 1 1 d . U . . .
H8A H 0.874721 0.471965 0.855184 0.113 Uiso 1 1 calc R U . . .
H8B H 0.867793 0.405125 0.898930 0.113 Uiso 1 1 calc R U . . .
H8C H 0.791735 0.452139 0.852302 0.113 Uiso 1 1 calc R U . . .
C9 C 0.8065(3) 0.4973(3) 0.6847(4) 0.0845(17) Uani 1 1 d . U . . .
H9A H 0.754382 0.518797 0.664664 0.127 Uiso 1 1 calc R U . . .
H9B H 0.825269 0.501333 0.643872 0.127 Uiso 1 1 calc R U . . .
H9C H 0.844317 0.519087 0.734910 0.127 Uiso 1 1 calc R U . . .
C10 C 0.7302(3) 0.3877(4) 0.5517(3) 0.101(2) Uani 1 1 d . U . . .
H10A H 0.678797 0.410199 0.532883 0.151 Uiso 1 1 calc R U . . .
H10B H 0.722728 0.344966 0.523318 0.151 Uiso 1 1 calc R U . . .
H10C H 0.766117 0.416200 0.540572 0.151 Uiso 1 1 calc R U . . .
C11 C 0.9838(2) 0.13162(19) 0.6521(2) 0.0445(9) Uani 1 1 d . U . . .
C12 C 0.9622(2) 0.12376(18) 0.7149(2) 0.0436(9) Uani 1 1 d . U . . .
C13 C 1.0302(3) 0.13927(19) 0.7895(2) 0.0484(9) Uani 1 1 d . U . . .
C14 C 1.0927(2) 0.1563(2) 0.7710(3) 0.0483(9) Uani 1 1 d . U . . .
C15 C 1.0648(2) 0.14997(19) 0.6872(2) 0.0465(9) Uani 1 1 d . U . . .
C16 C 0.9304(3) 0.1168(2) 0.5641(3) 0.0600(11) Uani 1 1 d . U . . .
H16A H 0.877149 0.105369 0.556566 0.090 Uiso 1 1 calc R U . . .
H16B H 0.927149 0.156285 0.531481 0.090 Uiso 1 1 calc R U . . .
H16C H 0.951982 0.079020 0.546908 0.090 Uiso 1 1 calc R U . . .
C17 C 0.8842(3) 0.1012(2) 0.7070(3) 0.0575(11) Uani 1 1 d . U . . .
H17A H 0.888513 0.054651 0.725298 0.086 Uiso 1 1 calc R U . . .
H17B H 0.843839 0.104272 0.650170 0.086 Uiso 1 1 calc R U . . .
H17C H 0.868866 0.129722 0.740291 0.086 Uiso 1 1 calc R U . . .
C18 C 1.0321(3) 0.1355(2) 0.8708(3) 0.0648(12) Uani 1 1 d . U . . .
H18A H 0.982907 0.154267 0.867212 0.097 Uiso 1 1 calc R U . . .
H18B H 1.077635 0.161031 0.910284 0.097 Uiso 1 1 calc R U . . .
H18C H 1.037138 0.088596 0.888075 0.097 Uiso 1 1 calc R U . . .
C19 C 1.1765(3) 0.1747(2) 0.8321(3) 0.0663(13) Uani 1 1 d . U . . .
H19A H 1.209610 0.134293 0.848261 0.099 Uiso 1 1 calc R U . . .
H19B H 1.175997 0.194829 0.879870 0.099 Uiso 1 1 calc R U . . .
H19C H 1.198363 0.206798 0.807807 0.099 Uiso 1 1 calc R U . . .
C20 C 1.1139(3) 0.1542(2) 0.6429(3) 0.0631(12) Uani 1 1 d . U . . .
H20A H 1.157271 0.186205 0.670413 0.095 Uiso 1 1 calc R U . . .
H20B H 1.080333 0.169023 0.587151 0.095 Uiso 1 1 calc R U . . .
H20C H 1.136025 0.109948 0.642318 0.095 Uiso 1 1 calc R U . . .
B1 B 0.9864(3) 0.2826(3) 0.5837(3) 0.0502(11) Uani 1 1 d . U . . .
B2 B 0.9214(3) 0.3539(3) 0.5288(3) 0.0518(11) Uani 1 1 d D U . . .
B3 B 0.9705(3) 0.4309(3) 0.5859(3) 0.0528(11) Uani 1 1 d D U . . .
B4 B 0.9755(3) 0.4290(2) 0.6901(3) 0.0437(10) Uani 1 1 d D U . . .
B5 B 1.0332(2) 0.3545(2) 0.7360(3) 0.0387(9) Uani 1 1 d . U . . .
B6 B 1.0656(3) 0.3148(2) 0.6712(3) 0.0450(10) Uani 1 1 d . U . . .
B7 B 1.0262(3) 0.3613(3) 0.5792(3) 0.0500(11) Uani 1 1 d . U . . .
B8 B 1.0543(3) 0.4035(2) 0.6711(3) 0.0465(10) Uani 1 1 d . U . . .
B9 B 1.0413(2) 0.3207(2) 0.8237(3) 0.0401(9) Uani 1 1 d . U . . .
B10 B 1.1241(3) 0.3688(2) 0.8395(3) 0.0463(10) Uani 1 1 d D U . . .
B11 B 1.1293(3) 0.4360(3) 0.9043(3) 0.0494(11) Uani 1 1 d D U . . .
B12 B 1.0486(3) 0.4259(2) 0.9264(3) 0.0484(10) Uani 1 1 d D U . . .
B13 B 1.1018(2) 0.3580(2) 0.9219(3) 0.0419(9) Uani 1 1 d . U . . .
B14 B 0.9960(2) 0.3528(2) 0.8760(3) 0.0408(9) Uani 1 1 d D U . . .
O1 O 0.91028(13) 0.24943(12) 0.73809(14) 0.0377(5) Uani 1 1 d . U . . .
S1 S 0.88352(5) 0.29115(5) 0.58405(6) 0.0430(2) Uani 1 1 d . U . . .
Ti1 Ti 0.99386(4) 0.23881(3) 0.71395(4) 0.03581(16) Uani 1 1 d . U . . .
Ti2 Ti 0.89865(3) 0.34011(3) 0.72416(4) 0.03460(15) Uani 1 1 d . U . . .
H1 H 0.986(2) 0.242(2) 0.539(3) 0.061(12) Uiso 1 1 d . . . . .
H2 H 0.889(2) 0.354(2) 0.463(3) 0.058(12) Uiso 1 1 d . . . . .
H3 H 0.970(3) 0.479(2) 0.553(3) 0.067(13) Uiso 1 1 d . . . . .
H4 H 0.988(2) 0.477(2) 0.729(2) 0.052(11) Uiso 1 1 d . . . . .
H6 H 1.126(2) 0.2911(18) 0.693(2) 0.040(10) Uiso 1 1 d . . . . .
H7 H 1.062(2) 0.3645(19) 0.546(2) 0.051(11) Uiso 1 1 d . . . . .
H8 H 1.106(2) 0.438(2) 0.697(2) 0.051(11) Uiso 1 1 d . . . . .
H9 H 1.058(2) 0.264(2) 0.835(2) 0.056(12) Uiso 1 1 d . . . . .
H10 H 1.180(2) 0.351(2) 0.846(3) 0.060(12) Uiso 1 1 d . . . . .
H11 H 1.185(3) 0.468(2) 0.947(3) 0.068(13) Uiso 1 1 d . . . . .
H12 H 1.043(2) 0.4541(19) 0.980(2) 0.052(11) Uiso 1 1 d . . . . .
H13 H 1.139(3) 0.328(2) 0.969(3) 0.068(13) Uiso 1 1 d . . . . .
H14 H 0.959(2) 0.3294(18) 0.900(2) 0.043(10) Uiso 1 1 d . . . . .
H4A H 0.9124(12) 0.4105(16) 0.6638(19) 0.035(7) Uiso 1 1 d D U . . .
H12A H 1.0682(14) 0.4615(14) 0.888(2) 0.051(7) Uiso 1 1 d D U . . .
H32 H 0.9084(13) 0.4042(13) 0.554(2) 0.065(7) Uiso 1 1 d D U . . .
H11A H 1.110(2) 0.4265(10) 0.8351(12) 0.054(7) Uiso 1 1 d D U . . .
H14A H 0.9871(16) 0.4111(10) 0.8693(19) 0.077(14) Uiso 1 1 d D . . . .
C21 C 0.4813(5) 0.3693(5) 0.1781(5) 0.0447(19) Uani 0.5588(19) 1 d D U P A 1
C22 C 0.4021(5) 0.3888(5) 0.1599(5) 0.051(2) Uani 0.5588(19) 1 d D U P A 1
C23 C 0.3993(5) 0.3936(5) 0.2328(7) 0.048(2) Uani 0.5588(19) 1 d D U P A 1
C24 C 0.4741(5) 0.3768(5) 0.2964(4) 0.0408(19) Uani 0.5588(19) 1 d D U P A 1
C25 C 0.5254(4) 0.3617(5) 0.2630(5) 0.0373(18) Uani 0.5588(19) 1 d D U P A 1
C26 C 0.5102(6) 0.3578(5) 0.1169(5) 0.077(3) Uani 0.5588(19) 1 d D U P A 1
H26A H 0.566039 0.371456 0.139536 0.116 Uiso 0.5588(19) 1 calc R U P A 1
H26B H 0.478249 0.384313 0.068201 0.116 Uiso 0.5588(19) 1 calc R U P A 1
H26C H 0.505414 0.310225 0.102636 0.116 Uiso 0.5588(19) 1 calc R U P A 1
C27 C 0.3305(5) 0.3895(6) 0.0768(6) 0.104(4) Uani 0.5588(19) 1 d D U P A 1
H27A H 0.322350 0.344678 0.052916 0.157 Uiso 0.5588(19) 1 calc R U P A 1
H27B H 0.339575 0.421441 0.041920 0.157 Uiso 0.5588(19) 1 calc R U P A 1
H27C H 0.283244 0.402939 0.081776 0.157 Uiso 0.5588(19) 1 calc R U P A 1
C28 C 0.3259(5) 0.4077(5) 0.2439(6) 0.084(3) Uani 0.5588(19) 1 d D U P A 1
H28A H 0.291859 0.440040 0.203036 0.126 Uiso 0.5588(19) 1 calc R U P A 1
H28B H 0.342294 0.426075 0.298123 0.126 Uiso 0.5588(19) 1 calc R U P A 1
H28C H 0.296497 0.365937 0.237658 0.126 Uiso 0.5588(19) 1 calc R U P A 1
C29 C 0.4941(5) 0.3665(5) 0.3841(5) 0.069(2) Uani 0.5588(19) 1 d D U P A 1
H29A H 0.477714 0.321466 0.391206 0.103 Uiso 0.5588(19) 1 calc R U P A 1
H29B H 0.466132 0.399870 0.400051 0.103 Uiso 0.5588(19) 1 calc R U P A 1
H29C H 0.551550 0.371407 0.418040 0.103 Uiso 0.5588(19) 1 calc R U P A 1
C30 C 0.6103(4) 0.3397(4) 0.3060(5) 0.059(2) Uani 0.5588(19) 1 d D U P A 1
H30A H 0.632394 0.350369 0.363809 0.088 Uiso 0.5588(19) 1 calc R U P A 1
H30B H 0.640780 0.363109 0.283192 0.088 Uiso 0.5588(19) 1 calc R U P A 1
H30C H 0.613363 0.291319 0.299330 0.088 Uiso 0.5588(19) 1 calc R U P A 1
C31 C 0.7386(5) 0.5341(4) 0.2901(5) 0.0478(19) Uani 0.5588(19) 1 d D U P A 1
C32 C 0.7566(5) 0.5728(4) 0.3583(5) 0.0518(18) Uani 0.5588(19) 1 d D U P A 1
C33 C 0.7332(6) 0.6392(4) 0.3338(5) 0.044(2) Uani 0.5588(19) 1 d D U P A 1
C34 C 0.6955(5) 0.6405(4) 0.2486(5) 0.0481(19) Uani 0.5588(19) 1 d D U P A 1
C35 C 0.6998(9) 0.5759(5) 0.2210(5) 0.050(2) Uani 0.5588(19) 1 d D U P A 1
C36 C 0.7610(5) 0.4608(4) 0.2922(6) 0.089(3) Uani 0.5588(19) 1 d D U P A 1
H36A H 0.818925 0.456711 0.316074 0.133 Uiso 0.5588(19) 1 calc R U P A 1
H36B H 0.736576 0.442834 0.236979 0.133 Uiso 0.5588(19) 1 calc R U P A 1
H36C H 0.742030 0.435492 0.325040 0.133 Uiso 0.5588(19) 1 calc R U P A 1
C37 C 0.8069(4) 0.5478(4) 0.4465(5) 0.077(3) Uani 0.5588(19) 1 d D U P A 1
H37A H 0.784399 0.505836 0.454165 0.116 Uiso 0.5588(19) 1 calc R U P A 1
H37B H 0.806263 0.581572 0.484377 0.116 Uiso 0.5588(19) 1 calc R U P A 1
H37C H 0.861691 0.540130 0.456583 0.116 Uiso 0.5588(19) 1 calc R U P A 1
C38 C 0.7524(5) 0.6968(4) 0.3910(5) 0.077(3) Uani 0.5588(19) 1 d D U P A 1
H38A H 0.755287 0.681141 0.442252 0.115 Uiso 0.5588(19) 1 calc R U P A 1
H38B H 0.710855 0.730931 0.367253 0.115 Uiso 0.5588(19) 1 calc R U P A 1
H38C H 0.803656 0.716049 0.401161 0.115 Uiso 0.5588(19) 1 calc R U P A 1
C39 C 0.6630(5) 0.7013(4) 0.1984(6) 0.093(3) Uani 0.5588(19) 1 d D U P A 1
H39A H 0.705789 0.724897 0.193343 0.139 Uiso 0.5588(19) 1 calc R U P A 1
H39B H 0.640036 0.730736 0.224193 0.139 Uiso 0.5588(19) 1 calc R U P A 1
H39C H 0.621776 0.688394 0.144481 0.139 Uiso 0.5588(19) 1 calc R U P A 1
C40 C 0.6737(5) 0.5533(5) 0.1369(5) 0.089(3) Uani 0.5588(19) 1 d D U P A 1
H40A H 0.639383 0.587462 0.099162 0.134 Uiso 0.5588(19) 1 calc R U P A 1
H40B H 0.644046 0.511261 0.127600 0.134 Uiso 0.5588(19) 1 calc R U P A 1
H40C H 0.720206 0.546122 0.128087 0.134 Uiso 0.5588(19) 1 calc R U P A 1
S2 S 0.60027(8) 0.50349(8) 0.38955(9) 0.0364(4) Uani 0.5588(19) 1 d D U P A 1
B15 B 0.5589(5) 0.6493(4) 0.3347(5) 0.0496(15) Uani 0.5588(19) 1 d D U P A 1
B16 B 0.6210(6) 0.5982(5) 0.4140(7) 0.052(2) Uani 0.5588(19) 1 d D U P A 1
B17 B 0.5589(5) 0.5545(5) 0.4519(5) 0.0496(16) Uani 0.5588(19) 1 d D U P A 1
H17 H 0.564574 0.522876 0.504049 0.059 Uiso 0.5588(19) 1 calc R U P A 1
B18 B 0.4578(5) 0.5846(4) 0.3935(5) 0.0488(15) Uani 0.5588(19) 1 d D U P A 1
B19 B 0.4579(5) 0.6411(4) 0.3218(5) 0.0517(15) Uani 0.5588(19) 1 d D U P A 1
B20 B 0.5407(5) 0.6393(5) 0.4202(5) 0.0529(16) Uani 0.5588(19) 1 d D U P A 1
B21 B 0.4829(5) 0.6019(5) 0.2520(5) 0.0465(16) Uani 0.5588(19) 1 d D U P A 1
B22 B 0.4166(5) 0.5609(4) 0.2841(5) 0.0495(14) Uani 0.5588(19) 1 d D U P A 1
B23 B 0.3374(5) 0.6516(5) 0.0842(6) 0.0610(18) Uani 0.5588(19) 1 d D U P A 1
B24 B 0.4367(5) 0.6597(5) 0.1603(6) 0.0554(16) Uani 0.5588(19) 1 d D U P A 1
H24 H 0.444884 0.712256 0.183601 0.066 Uiso 0.5588(19) 1 calc R U P A 1
B25 B 0.4881(5) 0.5854(4) 0.1651(5) 0.0486(15) Uani 0.5588(19) 1 d D U P A 1
H25 H 0.532758 0.594853 0.142744 0.058 Uiso 0.5588(19) 1 calc R U P A 1
B26 B 0.4245(6) 0.5301(5) 0.0936(6) 0.0529(17) Uani 0.5588(19) 1 d D U P A 1
B27 B 0.3317(6) 0.5696(5) 0.0435(7) 0.0599(19) Uani 0.5588(19) 1 d D U P A 1
B28 B 0.4142(5) 0.6188(5) 0.0674(6) 0.0538(18) Uani 0.5588(19) 1 d D U P A 1
H28 H 0.427803 0.640890 0.019846 0.065 Uiso 0.5588(19) 1 calc R U P A 1
C21' C 0.4484(7) 0.3653(7) 0.1587(6) 0.047(2) Uani 0.4412(19) 1 d D U P A 2
C22' C 0.3864(5) 0.3796(6) 0.1792(7) 0.042(2) Uani 0.4412(19) 1 d D U P A 2
C23' C 0.4194(7) 0.3823(6) 0.2633(7) 0.043(2) Uani 0.4412(19) 1 d D U P A 2
C24' C 0.5006(7) 0.3655(6) 0.2962(6) 0.045(3) Uani 0.4412(19) 1 d D U P A 2
C25' C 0.5183(6) 0.3549(7) 0.2309(8) 0.045(3) Uani 0.4412(19) 1 d D U P A 2
C26' C 0.4414(9) 0.3486(7) 0.0754(7) 0.084(3) Uani 0.4412(19) 1 d D U P A 2
H26D H 0.483526 0.371622 0.068584 0.127 Uiso 0.4412(19) 1 calc R U P A 2
H26E H 0.389449 0.363359 0.033071 0.127 Uiso 0.4412(19) 1 calc R U P A 2
H26F H 0.446583 0.300156 0.071080 0.127 Uiso 0.4412(19) 1 calc R U P A 2
C27' C 0.2999(6) 0.3831(7) 0.1166(8) 0.083(4) Uani 0.4412(19) 1 d D U P A 2
H27D H 0.272055 0.343171 0.120779 0.124 Uiso 0.4412(19) 1 calc R U P A 2
H27E H 0.296068 0.385428 0.062320 0.124 Uiso 0.4412(19) 1 calc R U P A 2
H27F H 0.275559 0.423162 0.126227 0.124 Uiso 0.4412(19) 1 calc R U P A 2
C28' C 0.3697(7) 0.3953(6) 0.3065(8) 0.070(3) Uani 0.4412(19) 1 d D U P A 2
H28D H 0.338304 0.436077 0.284789 0.105 Uiso 0.4412(19) 1 calc R U P A 2
H28E H 0.404795 0.400886 0.364591 0.105 Uiso 0.4412(19) 1 calc R U P A 2
H28F H 0.334048 0.357289 0.297946 0.105 Uiso 0.4412(19) 1 calc R U P A 2
C29' C 0.5548(8) 0.3587(6) 0.3849(7) 0.084(4) Uani 0.4412(19) 1 d D U P A 2
H29D H 0.543952 0.394808 0.414114 0.126 Uiso 0.4412(19) 1 calc R U P A 2
H29E H 0.610105 0.361605 0.394800 0.126 Uiso 0.4412(19) 1 calc R U P A 2
H29F H 0.545816 0.315365 0.403927 0.126 Uiso 0.4412(19) 1 calc R U P A 2
C30' C 0.5994(6) 0.3326(6) 0.2441(10) 0.076(3) Uani 0.4412(19) 1 d D U P A 2
H30D H 0.607655 0.346954 0.198142 0.114 Uiso 0.4412(19) 1 calc R U P A 2
H30E H 0.602969 0.283685 0.248531 0.114 Uiso 0.4412(19) 1 calc R U P A 2
H30F H 0.640258 0.352634 0.294043 0.114 Uiso 0.4412(19) 1 calc R U P A 2
C31' C 0.7015(10) 0.5551(5) 0.2305(7) 0.044(3) Uani 0.4412(19) 1 d D U P A 2
C32' C 0.7347(6) 0.5553(5) 0.3159(6) 0.045(2) Uani 0.4412(19) 1 d D U P A 2
C33' C 0.7231(8) 0.6200(6) 0.3398(6) 0.048(3) Uani 0.4412(19) 1 d D U P A 2
C34' C 0.6844(6) 0.6594(4) 0.2708(7) 0.048(2) Uani 0.4412(19) 1 d D U P A 2
C35' C 0.6700(5) 0.6197(5) 0.2022(5) 0.048(2) Uani 0.4412(19) 1 d D U P A 2
C36' C 0.7007(7) 0.4979(6) 0.1777(7) 0.092(4) Uani 0.4412(19) 1 d D U P A 2
H36D H 0.663265 0.507780 0.121106 0.138 Uiso 0.4412(19) 1 calc R U P A 2
H36E H 0.684241 0.456890 0.194638 0.138 Uiso 0.4412(19) 1 calc R U P A 2
H36F H 0.754065 0.491808 0.182754 0.138 Uiso 0.4412(19) 1 calc R U P A 2
C37' C 0.7768(6) 0.4983(6) 0.3697(7) 0.091(4) Uani 0.4412(19) 1 d D U P A 2
H37D H 0.830953 0.495512 0.376234 0.137 Uiso 0.4412(19) 1 calc R U P A 2
H37E H 0.748331 0.456643 0.345766 0.137 Uiso 0.4412(19) 1 calc R U P A 2
H37F H 0.778743 0.505122 0.422786 0.137 Uiso 0.4412(19) 1 calc R U P A 2
C38' C 0.7647(7) 0.6466(6) 0.4245(7) 0.092(4) Uani 0.4412(19) 1 d D U P A 2
H38D H 0.818889 0.659977 0.437070 0.139 Uiso 0.4412(19) 1 calc R U P A 2
H38E H 0.766795 0.611754 0.462514 0.139 Uiso 0.4412(19) 1 calc R U P A 2
H38F H 0.735771 0.685515 0.429450 0.139 Uiso 0.4412(19) 1 calc R U P A 2
C39' C 0.6663(7) 0.7336(5) 0.2685(8) 0.087(4) Uani 0.4412(19) 1 d D U P A 2
H39D H 0.650371 0.744040 0.310469 0.131 Uiso 0.4412(19) 1 calc R U P A 2
H39E H 0.622971 0.745274 0.215231 0.131 Uiso 0.4412(19) 1 calc R U P A 2
H39F H 0.713769 0.759516 0.278413 0.131 Uiso 0.4412(19) 1 calc R U P A 2
C40' C 0.6366(7) 0.6447(6) 0.1164(6) 0.088(4) Uani 0.4412(19) 1 d D U P A 2
H40D H 0.678489 0.667283 0.108795 0.132 Uiso 0.4412(19) 1 calc R U P A 2
H40E H 0.593273 0.676207 0.105604 0.132 Uiso 0.4412(19) 1 calc R U P A 2
H40F H 0.616221 0.606733 0.078929 0.132 Uiso 0.4412(19) 1 calc R U P A 2
S2' S 0.50182(13) 0.52658(12) 0.11091(14) 0.0485(6) Uani 0.4412(19) 1 d D U P A
2
B15' B 0.3733(6) 0.5427(5) 0.1684(6) 0.0520(18) Uani 0.4412(19) 1 d D U P A 2
H15' H 0.328080 0.514677 0.179327 0.062 Uiso 0.4412(19) 1 calc R U P A 2
B16' B 0.3891(7) 0.5152(6) 0.0896(7) 0.051(2) Uani 0.4412(19) 1 d D U P A 2
H16' H 0.354503 0.472470 0.050120 0.061 Uiso 0.4412(19) 1 calc R U P A 2
B17' B 0.4151(7) 0.5877(6) 0.0473(8) 0.055(2) Uani 0.4412(19) 1 d D U P A 2
H17' H 0.423245 0.601474 -0.006753 0.066 Uiso 0.4412(19) 1 calc R U P A 2
B18' B 0.4083(7) 0.6626(6) 0.0990(7) 0.057(2) Uani 0.4412(19) 1 d D U P A 2
H18' H 0.413131 0.710018 0.069441 0.068 Uiso 0.4412(19) 1 calc R U P A 2
B19' B 0.3821(6) 0.6333(5) 0.1716(6) 0.0499(17) Uani 0.4412(19) 1 d D U P A 2
B20' B 0.3411(7) 0.5942(6) 0.0790(7) 0.057(2) Uani 0.4412(19) 1 d D U P A 2
H20' H 0.276898 0.600936 0.034550 0.068 Uiso 0.4412(19) 1 calc R U P A 2
B21' B 0.4830(6) 0.6597(6) 0.2114(7) 0.0515(18) Uani 0.4412(19) 1 d D U P A 2
H21' H 0.518445 0.706897 0.232999 0.062 Uiso 0.4412(19) 1 calc R U P A 2
B22' B 0.4550(6) 0.5829(6) 0.2459(6) 0.0428(18) Uani 0.4412(19) 1 d D U P A 2
B23' B 0.5174(5) 0.5471(5) 0.3377(6) 0.0469(16) Uani 0.4412(19) 1 d D U P A 2
H23' H 0.517029 0.497048 0.364667 0.056 Uiso 0.4412(19) 1 calc R U P A 2
B24' B 0.4396(6) 0.5951(6) 0.3375(7) 0.0507(17) Uani 0.4412(19) 1 d D U P A 2
B25' B 0.4854(7) 0.6609(6) 0.4105(7) 0.058(2) Uani 0.4412(19) 1 d D U P A 2
B26' B 0.5894(7) 0.6509(6) 0.4505(8) 0.059(2) Uani 0.4412(19) 1 d D U P A 2
B27' B 0.6082(8) 0.5783(7) 0.4055(9) 0.052(2) Uani 0.4412(19) 1 d D U P A 2
H27' H 0.673072 0.565727 0.437393 0.062 Uiso 0.4412(19) 1 calc R U P A 2
B28' B 0.5285(7) 0.5817(6) 0.4323(7) 0.051(2) Uani 0.4412(19) 1 d D U P A 2
H28' H 0.528770 0.551662 0.483192 0.061 Uiso 0.4412(19) 1 calc R U P A 2
O2 O 0.58733(16) 0.48314(14) 0.2469(2) 0.0749(11) Uani 1 1 d . U . . .
Ti3 Ti 0.48779(4) 0.47421(4) 0.23325(5) 0.04532(19) Uani 1 1 d . U . . .
Ti4 Ti 0.60539(5) 0.57028(4) 0.27149(5) 0.0563(2) Uani 1 1 d . U . . .
H15 H 0.583(4) 0.693(4) 0.322(4) 0.052(2) Uiso 0.5588(19) 1 d . U P A 1
H16 H 0.685(2) 0.609(3) 0.464(3) 0.06(2) Uiso 0.5588(19) 1 d D . P A 1
H18 H 0.415(4) 0.587(4) 0.422(5) 0.08(3) Uiso 0.5588(19) 1 d D . P A 1
H19 H 0.406(3) 0.678(3) 0.298(4) 0.07(2) Uiso 0.5588(19) 1 d D . P A 1
H20 H 0.547(5) 0.691(2) 0.450(5) 0.09(3) Uiso 0.5588(19) 1 d D . P A 1
H22 H 0.355(4) 0.549(7) 0.277(9) 0.17(5) Uiso 0.5588(19) 1 d D . P A 1
H23 H 0.366(4) 0.698(2) 0.072(4) 0.06(2) Uiso 0.5588(19) 1 d D . P A 1
H26 H 0.438(5) 0.494(3) 0.053(4) 0.07(2) Uiso 0.5588(19) 1 d D . P A 1
H27 H 0.286(3) 0.554(3) -0.021(2) 0.06(2) Uiso 0.5588(19) 1 d D . P A 1
H19' H 0.351(5) 0.668(4) 0.196(5) 0.053(2) Uiso 0.4412(19) 1 d D U P A 2
H24' H 0.393(4) 0.572(4) 0.354(6) 0.06(3) Uiso 0.4412(19) 1 d D . P A 2
H25' H 0.452(5) 0.691(4) 0.438(5) 0.07(3) Uiso 0.4412(19) 1 d D . P A 2
H26' H 0.635(3) 0.679(3) 0.508(3) 0.030(19) Uiso 0.4412(19) 1 d D . P A 2
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ti Ti 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 107.2(4) . . ?
C2 C1 C6 125.0(5) . . ?
C5 C1 C6 127.8(5) . . ?
C2 C1 Ti2 73.2(2) . . ?
C5 C1 Ti2 72.3(2) . . ?
C6 C1 Ti2 121.1(3) . . ?
C1 C2 C3 108.2(4) . . ?
C1 C2 C7 125.0(5) . . ?
C3 C2 C7 126.7(4) . . ?
C1 C2 Ti2 72.8(2) . . ?
C3 C2 Ti2 73.8(2) . . ?
C7 C2 Ti2 121.5(3) . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 C8 124.7(4) . . ?
C2 C3 C8 126.2(4) . . ?
C4 C3 Ti2 72.8(2) . . ?
C2 C3 Ti2 71.9(2) . . ?
C8 C3 Ti2 131.4(3) . . ?
C3 C4 C5 108.6(4) . . ?
C3 C4 C9 126.4(5) . . ?
C5 C4 C9 124.7(5) . . ?
C3 C4 Ti2 73.7(2) . . ?
C5 C4 Ti2 71.8(2) . . ?
C9 C4 Ti2 125.3(3) . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 C10 125.0(5) . . ?
C1 C5 C10 126.4(5) . . ?
C4 C5 Ti2 74.2(2) . . ?
C1 C5 Ti2 73.1(2) . . ?
C10 C5 Ti2 124.5(3) . . ?
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 108.3(3) . . ?
C15 C11 C16 126.7(4) . . ?
C12 C11 C16 124.8(4) . . ?
C15 C11 Ti1 73.6(2) . . ?
C12 C11 Ti1 72.0(2) . . ?
C16 C11 Ti1 124.3(3) . . ?
C11 C12 C13 107.7(3) . . ?
C11 C12 C17 127.3(4) . . ?
C13 C12 C17 124.9(4) . . ?
C11 C12 Ti1 73.5(2) . . ?
C13 C12 Ti1 71.3(2) . . ?
C17 C12 Ti1 122.4(3) . . ?
C14 C13 C12 107.3(3) . . ?
C14 C13 C18 128.5(4) . . ?
C12 C13 C18 124.2(4) . . ?
C14 C13 Ti1 72.5(2) . . ?
C12 C13 Ti1 73.6(2) . . ?
C18 C13 Ti1 120.8(3) . . ?
C15 C14 C13 108.6(3) . . ?
C15 C14 C19 125.8(4) . . ?
C13 C14 C19 125.6(4) . . ?
C15 C14 Ti1 75.4(2) . . ?
C13 C14 Ti1 72.3(2) . . ?
C19 C14 Ti1 120.9(3) . . ?
C14 C15 C11 108.1(3) . . ?
C14 C15 C20 126.4(4) . . ?
C11 C15 C20 125.2(4) . . ?
C14 C15 Ti1 70.4(2) . . ?
C11 C15 Ti1 72.3(2) . . ?
C20 C15 Ti1 128.1(3) . . ?
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 . . ?
B6 B1 B7 61.0(3) . . ?
B6 B1 B2 107.4(3) . . ?
B7 B1 B2 58.5(3) . . ?
B6 B1 S1 113.1(3) . . ?
B7 B1 S1 111.8(3) . . ?
B2 B1 S1 61.7(2) . . ?
B6 B1 Ti1 65.7(2) . . ?
B7 B1 Ti1 121.4(3) . . ?
B2 B1 Ti1 121.7(3) . . ?
S1 B1 Ti1 68.96(14) . . ?
B6 B1 H1 130(2) . . ?
B7 B1 H1 117(2) . . ?
B2 B1 H1 111(2) . . ?
S1 B1 H1 113(2) . . ?
Ti1 B1 H1 115(2) . . ?
B7 B2 B1 58.2(3) . . ?
B7 B2 B3 58.9(3) . . ?
B1 B2 B3 106.9(3) . . ?
B7 B2 S1 111.7(3) . . ?
B1 B2 S1 62.0(2) . . ?
B3 B2 S1 115.9(3) . . ?
B7 B2 H2 120(2) . . ?
B1 B2 H2 121(2) . . ?
B3 B2 H2 121(2) . . ?
S1 B2 H2 116(2) . . ?
B7 B2 H32 96.2(11) . . ?
B1 B2 H32 130(2) . . ?
B3 B2 H32 37.9(10) . . ?
S1 B2 H32 98.0(19) . . ?
H2 B2 H32 109(3) . . ?
B8 B3 B7 59.8(3) . . ?
B8 B3 B2 105.5(4) . . ?
B7 B3 B2 58.1(3) . . ?
B8 B3 B4 57.9(2) . . ?
B7 B3 B4 107.7(3) . . ?
B2 B3 B4 110.2(3) . . ?
B8 B3 H3 122(2) . . ?
B7 B3 H3 119(2) . . ?
B2 B3 H3 121(2) . . ?
B4 B3 H3 123(2) . . ?
B8 B3 H32 127(2) . . ?
B7 B3 H32 95.7(11) . . ?
B2 B3 H32 38.2(10) . . ?
B4 B3 H32 94.2(19) . . ?
H3 B3 H32 111(3) . . ?
B8 B4 B5 58.2(2) . . ?
B8 B4 B3 56.5(3) . . ?
B5 B4 B3 103.4(3) . . ?
B8 B4 Ti2 118.9(3) . . ?
B5 B4 Ti2 66.58(18) . . ?
B3 B4 Ti2 120.1(3) . . ?
B8 B4 H4 114(2) . . ?
B5 B4 H4 118(2) . . ?
B3 B4 H4 122(2) . . ?
Ti2 B4 H4 113(2) . . ?
B8 B4 H4A 130.3(18) . . ?
B5 B4 H4A 103.0(18) . . ?
B3 B4 H4A 91.1(17) . . ?
Ti2 B4 H4A 42.8(17) . . ?
H4 B4 H4A 115(3) . . ?
B9 B5 B8 159.9(3) . . ?
B9 B5 B6 124.5(3) . . ?
B8 B5 B6 61.1(3) . . ?
B9 B5 B4 122.9(3) . . ?
B8 B5 B4 59.5(2) . . ?
B6 B5 B4 111.8(3) . . ?
B9 B5 B10 57.2(2) . . ?
B8 B5 B10 103.0(3) . . ?
B6 B5 B10 108.4(3) . . ?
B4 B5 B10 114.7(3) . . ?
B9 B5 Ti1 70.6(2) . . ?
B8 B5 Ti1 125.1(3) . . ?
B6 B5 Ti1 68.4(2) . . ?
B4 B5 Ti1 129.5(3) . . ?
B10 B5 Ti1 112.2(2) . . ?
B9 B5 Ti2 70.93(19) . . ?
B8 B5 Ti2 124.2(3) . . ?
B6 B5 Ti2 123.6(3) . . ?
B4 B5 Ti2 71.28(19) . . ?
B10 B5 Ti2 121.2(2) . . ?
Ti1 B5 Ti2 69.33(11) . . ?
B1 B6 B5 112.3(3) . . ?
B1 B6 B7 59.8(3) . . ?
B5 B6 B7 107.3(3) . . ?
B1 B6 B8 108.2(3) . . ?
B5 B6 B8 58.5(2) . . ?
B7 B6 B8 58.9(3) . . ?
B1 B6 Ti1 72.7(2) . . ?
B5 B6 Ti1 68.36(19) . . ?
B7 B6 Ti1 126.6(3) . . ?
B8 B6 Ti1 122.7(2) . . ?
B1 B6 H6 118.2(18) . . ?
B5 B6 H6 123.8(18) . . ?
B7 B6 H6 118.0(18) . . ?
B8 B6 H6 121.2(18) . . ?
Ti1 B6 H6 104.6(18) . . ?
B8 B7 B1 109.0(3) . . ?
B8 B7 B2 108.6(3) . . ?
B1 B7 B2 63.3(3) . . ?
B8 B7 B6 60.6(3) . . ?
B1 B7 B6 59.2(3) . . ?
B2 B7 B6 109.6(3) . . ?
B8 B7 B3 58.7(3) . . ?
B1 B7 B3 114.2(3) . . ?
B2 B7 B3 63.0(3) . . ?
B6 B7 B3 109.7(3) . . ?
B8 B7 H7 122(2) . . ?
B1 B7 H7 118(2) . . ?
B2 B7 H7 122(2) . . ?
B6 B7 H7 118(2) . . ?
B3 B7 H7 122(2) . . ?
B3 B8 B5 113.8(3) . . ?
B3 B8 B7 61.5(3) . . ?
B5 B8 B7 110.1(3) . . ?
B3 B8 B4 65.7(3) . . ?
B5 B8 B4 62.3(2) . . ?
B7 B8 B4 115.5(3) . . ?
B3 B8 B6 111.9(4) . . ?
B5 B8 B6 60.4(2) . . ?
B7 B8 B6 60.5(3) . . ?
B4 B8 B6 113.5(3) . . ?
B3 B8 H8 117(2) . . ?
B5 B8 H8 119(2) . . ?
B7 B8 H8 122(2) . . ?
B4 B8 H8 113(2) . . ?
B6 B8 H8 122(2) . . ?
B14 B9 B5 123.7(3) . . ?
B14 B9 B10 110.5(3) . . ?
B5 B9 B10 67.7(3) . . ?
B14 B9 B13 61.1(2) . . ?
B5 B9 B13 122.6(3) . . ?
B10 B9 B13 60.1(3) . . ?
B14 B9 Ti1 130.2(3) . . ?
B5 B9 Ti1 68.3(2) . . ?
B10 B9 Ti1 117.8(3) . . ?
B13 B9 Ti1 159.7(3) . . ?
B14 B9 Ti2 72.8(2) . . ?
B5 B9 Ti2 69.04(19) . . ?
B10 B9 Ti2 128.3(3) . . ?
B13 B9 Ti2 130.4(3) . . ?
Ti1 B9 Ti2 68.27(11) . . ?
B14 B9 H9 115(2) . . ?
B5 B9 H9 118(2) . . ?
B10 B9 H9 111.2(19) . . ?
B13 B9 H9 103(2) . . ?
Ti1 B9 H9 58(2) . . ?
Ti2 B9 H9 113(2) . . ?
B9 B10 B11 107.1(3) . . ?
B9 B10 B13 61.7(2) . . ?
B11 B10 B13 57.9(3) . . ?
B9 B10 B5 55.1(2) . . ?
B11 B10 B5 122.4(3) . . ?
B13 B10 B5 112.6(3) . . ?
B9 B10 H10 127(2) . . ?
B11 B10 H10 116(2) . . ?
B13 B10 H10 119(2) . . ?
B5 B10 H10 116(2) . . ?
B9 B10 H11A 112.1(19) . . ?
B11 B10 H11A 41.3(10) . . ?
B13 B10 H11A 92.7(13) . . ?
B5 B10 H11A 90.5(14) . . ?
H10 B10 H11A 121(3) . . ?
B13 B11 B12 58.8(3) . . ?
B13 B11 B10 61.3(3) . . ?
B12 B11 B10 106.8(3) . . ?
B13 B11 H11 128(2) . . ?
B12 B11 H11 120(2) . . ?
B10 B11 H11 128(2) . . ?
B13 B11 H12A 95.3(13) . . ?
B12 B11 H12A 41.5(10) . . ?
B10 B11 H12A 114(2) . . ?
H11 B11 H12A 115(3) . . ?
B13 B11 H11A 95.5(13) . . ?
B12 B11 H11A 112.0(19) . . ?
B10 B11 H11A 41.0(10) . . ?
H11 B11 H11A 124(3) . . ?
H12A B11 H11A 91(2) . . ?
B13 B12 B14 61.5(3) . . ?
B13 B12 B11 59.1(3) . . ?
B14 B12 B11 107.8(3) . . ?
B13 B12 H12 134.0(19) . . ?
B14 B12 H12 126.2(19) . . ?
B11 B12 H12 123.8(19) . . ?
B13 B12 H12A 95.1(13) . . ?
B14 B12 H12A 115.6(19) . . ?
B11 B12 H12A 41.0(9) . . ?
H12 B12 H12A 113(3) . . ?
B13 B12 H14A 96.6(14) . . ?
B14 B12 H14A 41.2(10) . . ?
B11 B12 H14A 114(2) . . ?
H12 B12 H14A 116(3) . . ?
H12A B12 H14A 93(2) . . ?
B12 B13 B11 62.1(3) . . ?
B12 B13 B10 109.0(3) . . ?
B11 B13 B10 60.9(3) . . ?
B12 B13 B14 60.8(3) . . ?
B11 B13 B14 109.6(3) . . ?
B10 B13 B14 104.9(3) . . ?
B12 B13 B9 105.2(3) . . ?
B11 B13 B9 106.7(3) . . ?
B10 B13 B9 58.2(2) . . ?
B14 B13 B9 56.3(2) . . ?
B12 B13 H13 127(3) . . ?
B11 B13 H13 123(3) . . ?
B10 B13 H13 118(2) . . ?
B14 B13 H13 123(2) . . ?
B9 B13 H13 119(3) . . ?
B9 B14 B12 107.7(3) . . ?
B9 B14 B13 62.6(2) . . ?
B12 B14 B13 57.7(2) . . ?
B9 B14 Ti2 68.2(2) . . ?
B12 B14 Ti2 127.2(3) . . ?
B13 B14 Ti2 127.5(3) . . ?
B9 B14 H14 132(2) . . ?
B12 B14 H14 116.3(19) . . ?
B13 B14 H14 128.1(19) . . ?
Ti2 B14 H14 98.0(19) . . ?
B9 B14 H14A 114(2) . . ?
B12 B14 H14A 42.1(10) . . ?
B13 B14 H14A 93.9(14) . . ?
Ti2 B14 H14A 89.2(13) . . ?
H14 B14 H14A 112(3) . . ?
Ti2 O1 Ti1 98.05(11) . . ?
B2 S1 B1 56.4(2) . . ?
B2 S1 Ti1 114.58(16) . . ?
B1 S1 Ti1 65.75(14) . . ?
B2 S1 Ti2 112.25(16) . . ?
B1 S1 Ti2 112.07(15) . . ?
Ti1 S1 Ti2 63.82(3) . . ?
O1 Ti1 C13 89.95(13) . . ?
O1 Ti1 C14 124.46(13) . . ?
C13 Ti1 C14 35.22(14) . . ?
O1 Ti1 C12 82.04(12) . . ?
C13 Ti1 C12 35.13(14) . . ?
C14 Ti1 C12 58.02(14) . . ?
O1 Ti1 C11 109.40(12) . . ?
C13 Ti1 C11 57.80(13) . . ?
C14 Ti1 C11 57.35(14) . . ?
C12 Ti1 C11 34.45(13) . . ?
O1 Ti1 B5 94.69(12) . . ?
C13 Ti1 B5 136.85(15) . . ?
C14 Ti1 B5 118.45(14) . . ?
C12 Ti1 B5 170.84(14) . . ?
C11 Ti1 B5 152.89(13) . . ?
O1 Ti1 B6 133.43(13) . . ?
C13 Ti1 B6 132.68(15) . . ?
C14 Ti1 B6 97.83(15) . . ?
C12 Ti1 B6 142.70(14) . . ?
C11 Ti1 B6 109.67(15) . . ?
B5 Ti1 B6 43.26(14) . . ?
O1 Ti1 C15 139.17(12) . . ?
C13 Ti1 C15 57.53(13) . . ?
C14 Ti1 C15 34.19(14) . . ?
C12 Ti1 C15 57.14(13) . . ?
C11 Ti1 C15 34.16(13) . . ?
B5 Ti1 C15 125.66(14) . . ?
B6 Ti1 C15 86.64(14) . . ?
O1 Ti1 B9 75.32(12) . . ?
C13 Ti1 B9 100.01(14) . . ?
C14 Ti1 B9 100.52(14) . . ?
C12 Ti1 B9 129.70(14) . . ?
C11 Ti1 B9 156.54(14) . . ?
B5 Ti1 B9 41.20(14) . . ?
B6 Ti1 B9 78.88(15) . . ?
C15 Ti1 B9 129.76(14) . . ?
O1 Ti1 B1 121.38(14) . . ?
C13 Ti1 B1 137.83(15) . . ?
C14 Ti1 B1 110.91(15) . . ?
C12 Ti1 B1 116.15(15) . . ?
C11 Ti1 B1 83.78(15) . . ?
B5 Ti1 B1 72.86(15) . . ?
B6 Ti1 B1 41.54(16) . . ?
C15 Ti1 B1 81.15(15) . . ?
B9 Ti1 B1 114.02(16) . . ?
O1 Ti1 S1 76.41(8) . . ?
C13 Ti1 S1 142.35(11) . . ?
C14 Ti1 S1 147.28(11) . . ?
C12 Ti1 S1 107.48(10) . . ?
C11 Ti1 S1 93.55(10) . . ?
B5 Ti1 S1 79.87(11) . . ?
B6 Ti1 S1 76.87(11) . . ?
C15 Ti1 S1 113.19(10) . . ?
B9 Ti1 S1 109.80(11) . . ?
B1 Ti1 S1 45.29(11) . . ?
O1 Ti1 Ti2 40.69(8) . . ?
C13 Ti1 Ti2 126.62(10) . . ?
C14 Ti1 Ti2 152.72(11) . . ?
C12 Ti1 Ti2 121.97(9) . . ?
C11 Ti1 Ti2 140.70(10) . . ?
B5 Ti1 Ti2 56.54(10) . . ?
B6 Ti1 Ti2 92.77(11) . . ?
C15 Ti1 Ti2 172.80(10) . . ?
B9 Ti1 Ti2 56.97(10) . . ?
B1 Ti1 Ti2 93.64(11) . . ?
S1 Ti1 Ti2 59.75(3) . . ?
O1 Ti1 H9 80.9(11) . . ?
C13 Ti1 H9 72.0(11) . . ?
C14 Ti1 H9 74.7(11) . . ?
C12 Ti1 H9 104.5(11) . . ?
C11 Ti1 H9 128.2(11) . . ?
B5 Ti1 H9 66.5(11) . . ?
B6 Ti1 H9 94.2(11) . . ?
C15 Ti1 H9 107.7(11) . . ?
B9 Ti1 H9 28.5(11) . . ?
B1 Ti1 H9 135.2(11) . . ?
S1 Ti1 H9 137.4(11) . . ?
Ti2 Ti1 H9 79.5(11) . . ?
O1 Ti2 C5 114.04(15) . . ?
O1 Ti2 C1 83.17(14) . . ?
C5 Ti2 C1 34.63(16) . . ?
O1 Ti2 C2 85.18(13) . . ?
C5 Ti2 C2 56.78(15) . . ?
C1 Ti2 C2 34.04(14) . . ?
O1 Ti2 C4 138.65(13) . . ?
C5 Ti2 C4 33.97(15) . . ?
C1 Ti2 C4 56.78(15) . . ?
C2 Ti2 C4 56.38(15) . . ?
O1 Ti2 C3 117.17(13) . . ?
C5 Ti2 C3 56.32(14) . . ?
C1 Ti2 C3 56.73(14) . . ?
C2 Ti2 C3 34.30(14) . . ?
C4 Ti2 C3 33.45(14) . . ?
O1 Ti2 B5 92.89(12) . . ?
C5 Ti2 B5 139.89(16) . . ?
C1 Ti2 B5 165.03(15) . . ?
C2 Ti2 B5 160.29(15) . . ?
C4 Ti2 B5 128.45(15) . . ?
C3 Ti2 B5 136.62(14) . . ?
O1 Ti2 B9 73.96(13) . . ?
C5 Ti2 B9 170.67(16) . . ?
C1 Ti2 B9 148.97(16) . . ?
C2 Ti2 B9 121.42(14) . . ?
C4 Ti2 B9 136.73(15) . . ?
C3 Ti2 B9 116.40(14) . . ?
B5 Ti2 B9 40.03(14) . . ?
O1 Ti2 B4 132.67(13) . . ?
C5 Ti2 B4 100.90(16) . . ?
C1 Ti2 B4 135.43(16) . . ?
C2 Ti2 B4 141.98(15) . . ?
C4 Ti2 B4 87.55(15) . . ?
C3 Ti2 B4 108.45(15) . . ?
B5 Ti2 B4 42.14(14) . . ?
B9 Ti2 B4 75.23(14) . . ?
O1 Ti2 B14 87.92(13) . . ?
C5 Ti2 B14 133.86(15) . . ?
C1 Ti2 B14 121.35(15) . . ?
C2 Ti2 B14 87.58(14) . . ?
C4 Ti2 B14 103.49(15) . . ?
C3 Ti2 B14 77.63(13) . . ?
B5 Ti2 B14 72.73(14) . . ?
B9 Ti2 B14 38.92(13) . . ?
B4 Ti2 B14 90.06(15) . . ?
O1 Ti2 S1 74.19(8) . . ?
C5 Ti2 S1 82.49(11) . . ?
C1 Ti2 S1 88.25(11) . . ?
C2 Ti2 S1 121.13(11) . . ?
C4 Ti2 S1 110.88(11) . . ?
C3 Ti2 S1 138.68(10) . . ?
B5 Ti2 S1 76.78(10) . . ?
B9 Ti2 S1 104.90(10) . . ?
B4 Ti2 S1 80.16(11) . . ?
B14 Ti2 S1 143.65(10) . . ?
O1 Ti2 Ti1 41.26(7) . . ?
C5 Ti2 Ti1 134.38(12) . . ?
C1 Ti2 Ti1 117.30(11) . . ?
C2 Ti2 Ti1 126.42(11) . . ?
C4 Ti2 Ti1 167.20(11) . . ?
C3 Ti2 Ti1 155.93(11) . . ?
B5 Ti2 Ti1 54.12(10) . . ?
B9 Ti2 Ti1 54.76(10) . . ?
B4 Ti2 Ti1 91.46(10) . . ?
B14 Ti2 Ti1 89.27(10) . . ?
S1 Ti2 Ti1 56.43(3) . . ?
O1 Ti2 H4A 141.2(10) . . ?
C5 Ti2 H4A 77.9(7) . . ?
C1 Ti2 H4A 112.0(7) . . ?
C2 Ti2 H4A 127.7(9) . . ?
C4 Ti2 H4A 71.6(9) . . ?
C3 Ti2 H4A 100.3(10) . . ?
B5 Ti2 H4A 63.1(7) . . ?
B9 Ti2 H4A 98.9(7) . . ?
B4 Ti2 H4A 23.9(6) . . ?
B14 Ti2 H4A 110.6(8) . . ?
S1 Ti2 H4A 71.0(10) . . ?
Ti1 Ti2 H4A 103.2(9) . . ?
C25 C21 C22 107.9(6) . . ?
C25 C21 C26 126.9(9) . . ?
C22 C21 C26 125.2(8) . . ?
C25 C21 Ti3 73.7(5) . . ?
C22 C21 Ti3 72.1(5) . . ?
C26 C21 Ti3 121.0(6) . . ?
C23 C22 C21 107.3(6) . . ?
C23 C22 C27 125.3(9) . . ?
C21 C22 C27 126.2(9) . . ?
C23 C22 Ti3 72.9(5) . . ?
C21 C22 Ti3 71.7(5) . . ?
C27 C22 Ti3 130.4(7) . . ?
C22 C23 C24 109.2(6) . . ?
C22 C23 C28 126.5(9) . . ?
C24 C23 C28 124.1(9) . . ?
C22 C23 Ti3 72.4(5) . . ?
C24 C23 Ti3 73.5(5) . . ?
C28 C23 Ti3 125.1(7) . . ?
C23 C24 C25 108.3(6) . . ?
C23 C24 C29 126.6(8) . . ?
C25 C24 C29 124.6(8) . . ?
C23 C24 Ti3 71.5(5) . . ?
C25 C24 Ti3 72.4(5) . . ?
C29 C24 Ti3 128.5(6) . . ?
C24 C25 C21 107.3(6) . . ?
C24 C25 C30 128.3(8) . . ?
C21 C25 C30 124.4(8) . . ?
C24 C25 Ti3 72.7(5) . . ?
C21 C25 Ti3 71.0(5) . . ?
C30 C25 Ti3 122.8(6) . . ?
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 . . ?
C32 C31 C35 107.8(6) . . ?
C32 C31 C36 124.4(8) . . ?
C35 C31 C36 127.7(8) . . ?
C32 C31 Ti4 76.8(5) . . ?
C35 C31 Ti4 68.7(7) . . ?
C36 C31 Ti4 122.4(5) . . ?
C31 C32 C33 108.8(6) . . ?
C31 C32 C37 124.0(7) . . ?
C33 C32 C37 126.5(8) . . ?
C31 C32 Ti4 71.4(4) . . ?
C33 C32 Ti4 73.8(5) . . ?
C37 C32 Ti4 128.6(5) . . ?
C32 C33 C34 107.6(6) . . ?
C32 C33 C38 124.0(8) . . ?
C34 C33 C38 128.3(8) . . ?
C32 C33 Ti4 74.4(5) . . ?
C34 C33 Ti4 67.4(5) . . ?
C38 C33 Ti4 127.4(7) . . ?
C35 C34 C33 108.1(6) . . ?
C35 C34 C39 126.9(9) . . ?
C33 C34 C39 124.9(8) . . ?
C35 C34 Ti4 72.2(7) . . ?
C33 C34 Ti4 79.7(5) . . ?
C39 C34 Ti4 117.9(6) . . ?
C34 C35 C31 107.6(6) . . ?
C34 C35 C40 128.3(9) . . ?
C31 C35 C40 124.1(9) . . ?
C34 C35 Ti4 73.5(7) . . ?
C31 C35 Ti4 77.5(6) . . ?
C40 C35 Ti4 117.3(8) . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
B16 S2 B17 56.5(4) . . ?
B16 S2 Ti4 67.5(4) . . ?
B17 S2 Ti4 114.4(3) . . ?
B16 S2 Ti3 115.3(4) . . ?
B17 S2 Ti3 114.0(3) . . ?
Ti4 S2 Ti3 62.14(4) . . ?
B16 B15 B20 60.7(5) . . ?
B16 B15 B21 112.1(7) . . ?
B20 B15 B21 106.9(6) . . ?
B16 B15 B19 108.5(6) . . ?
B20 B15 B19 58.9(4) . . ?
B21 B15 B19 57.7(4) . . ?
B16 B15 Ti4 76.6(5) . . ?
B20 B15 Ti4 129.5(5) . . ?
B21 B15 Ti4 64.2(4) . . ?
B19 B15 Ti4 118.9(5) . . ?
B16 B15 H15 119(4) . . ?
B20 B15 H15 125(4) . . ?
B21 B15 H15 120(4) . . ?
B19 B15 H15 126(4) . . ?
Ti4 B15 H15 98(4) . . ?
B15 B16 B20 61.2(5) . . ?
B15 B16 B17 107.5(7) . . ?
B20 B16 B17 58.5(5) . . ?
B15 B16 S2 113.0(7) . . ?
B20 B16 S2 112.2(6) . . ?
B17 B16 S2 62.2(4) . . ?
B15 B16 Ti4 62.8(5) . . ?
B20 B16 Ti4 118.0(6) . . ?
B17 B16 Ti4 119.8(6) . . ?
S2 B16 Ti4 68.6(3) . . ?
B15 B16 H16 129(4) . . ?
B20 B16 H16 118(4) . . ?
B17 B16 H16 113(4) . . ?
S2 B16 H16 113(4) . . ?
Ti4 B16 H16 117(4) . . ?
B20 B17 B18 59.7(5) . . ?
B20 B17 B16 58.8(5) . . ?
B18 B17 B16 107.3(6) . . ?
B20 B17 S2 111.6(5) . . ?
B18 B17 S2 114.8(5) . . ?
B16 B17 S2 61.3(4) . . ?
B20 B17 H17 138.8 . . ?
B18 B17 H17 111.0 . . ?
B16 B17 H17 140.7 . . ?
S2 B17 H17 108.4 . . ?
B19 B18 B20 60.5(5) . . ?
B19 B18 B17 107.3(6) . . ?
B20 B18 B17 59.0(5) . . ?
B19 B18 B22 58.7(5) . . ?
B20 B18 B22 109.2(6) . . ?
B17 B18 B22 111.2(5) . . ?
B19 B18 H18 125(4) . . ?
B20 B18 H18 124(4) . . ?
B17 B18 H18 121(4) . . ?
B22 B18 H18 118(4) . . ?
B18 B19 B21 111.9(6) . . ?
B18 B19 B22 64.2(5) . . ?
B21 B19 B22 61.8(5) . . ?
B18 B19 B20 60.9(5) . . ?
B21 B19 B20 109.9(6) . . ?
B22 B19 B20 114.1(6) . . ?
B18 B19 B15 109.2(6) . . ?
B21 B19 B15 60.8(5) . . ?
B22 B19 B15 112.2(6) . . ?
B20 B19 B15 59.5(4) . . ?
B18 B19 H19 114(4) . . ?
B21 B19 H19 119(4) . . ?
B22 B19 H19 106(4) . . ?
B20 B19 H19 127(4) . . ?
B15 B19 H19 131(4) . . ?
B17 B20 B19 107.7(6) . . ?
B17 B20 B16 62.7(5) . . ?
B19 B20 B16 108.5(6) . . ?
B17 B20 B18 61.3(5) . . ?
B19 B20 B18 58.6(5) . . ?
B16 B20 B18 111.7(6) . . ?
B17 B20 B15 108.4(6) . . ?
B19 B20 B15 61.6(4) . . ?
B16 B20 B15 58.1(5) . . ?
B18 B20 B15 109.1(6) . . ?
B17 B20 H20 137(5) . . ?
B19 B20 H20 109(5) . . ?
B16 B20 H20 123(5) . . ?
B18 B20 H20 124(5) . . ?
B15 B20 H20 108(5) . . ?
B25 B21 B19 160.8(7) . . ?
B25 B21 B15 122.4(6) . . ?
B19 B21 B15 61.5(5) . . ?
B25 B21 B22 125.3(7) . . ?
B19 B21 B22 59.6(5) . . ?
B15 B21 B22 110.9(6) . . ?
B25 B21 B24 57.9(5) . . ?
B19 B21 B24 103.0(6) . . ?
B15 B21 B24 107.5(6) . . ?
B22 B21 B24 117.8(6) . . ?
B25 B21 Ti4 65.9(4) . . ?
B19 B21 Ti4 127.7(6) . . ?
B15 B21 Ti4 69.8(4) . . ?
B22 B21 Ti4 129.4(5) . . ?
B24 B21 Ti4 108.9(5) . . ?
B25 B21 Ti3 69.9(4) . . ?
B19 B21 Ti3 125.3(5) . . ?
B15 B21 Ti3 124.4(5) . . ?
B22 B21 Ti3 70.9(4) . . ?
B24 B21 Ti3 120.4(5) . . ?
Ti4 B21 Ti3 69.4(2) . . ?
B19 B22 B21 58.5(5) . . ?
B19 B22 B18 57.1(4) . . ?
B21 B22 B18 103.8(6) . . ?
B19 B22 Ti3 122.0(4) . . ?
B21 B22 Ti3 68.3(4) . . ?
B18 B22 Ti3 122.1(5) . . ?
B19 B22 H22 118(7) . . ?
B21 B22 H22 152(7) . . ?
B18 B22 H22 94(7) . . ?
Ti3 B22 H22 120(7) . . ?
B28 B23 B24 60.6(5) . . ?
B28 B23 B27 58.3(5) . . ?
B24 B23 B27 104.9(6) . . ?
B28 B23 H23 76(4) . . ?
B24 B23 H23 70(4) . . ?
B27 B23 H23 127(4) . . ?
B25 B24 B23 109.0(7) . . ?
B25 B24 B28 62.6(5) . . ?
B23 B24 B28 59.3(5) . . ?
B25 B24 B21 55.1(4) . . ?
B23 B24 B21 122.8(7) . . ?
B28 B24 B21 113.5(6) . . ?
B25 B24 H24 143.1 . . ?
B23 B24 H24 107.5 . . ?
B28 B24 H24 137.4 . . ?
B21 B24 H24 107.2 . . ?
B21 B25 B26 122.2(7) . . ?
B21 B25 B24 67.0(5) . . ?
B26 B25 B24 109.2(6) . . ?
B21 B25 B28 121.3(6) . . ?
B26 B25 B28 61.6(5) . . ?
B24 B25 B28 59.3(5) . . ?
B21 B25 Ti4 69.6(4) . . ?
B26 B25 Ti4 131.4(5) . . ?
B24 B25 Ti4 117.8(5) . . ?
B28 B25 Ti4 158.3(6) . . ?
B21 B25 Ti3 71.5(4) . . ?
B26 B25 Ti3 70.5(4) . . ?
B24 B25 Ti3 129.2(5) . . ?
B28 B25 Ti3 129.2(5) . . ?
Ti4 B25 Ti3 70.7(2) . . ?
B21 B25 H25 135.1 . . ?
B26 B25 H25 101.7 . . ?
B24 B25 H25 109.6 . . ?
B28 B25 H25 86.2 . . ?
Ti4 B25 H25 74.6 . . ?
Ti3 B25 H25 120.4 . . ?
B25 B26 B27 107.2(7) . . ?
B25 B26 B28 62.2(5) . . ?
B27 B26 B28 57.6(5) . . ?
B25 B26 Ti3 70.2(4) . . ?
B27 B26 Ti3 128.4(6) . . ?
B28 B26 Ti3 129.6(6) . . ?
B25 B26 H26 128(4) . . ?
B27 B26 H26 114(4) . . ?
B28 B26 H26 117(4) . . ?
Ti3 B26 H26 104(4) . . ?
B28 B27 B26 63.2(5) . . ?
B28 B27 B23 59.9(6) . . ?
B26 B27 B23 109.7(7) . . ?
B28 B27 H27 125(4) . . ?
B26 B27 H27 121(4) . . ?
B23 B27 H27 124(4) . . ?
B27 B28 B23 61.8(6) . . ?
B27 B28 B24 107.2(7) . . ?
B23 B28 B24 60.1(5) . . ?
B27 B28 B26 59.2(5) . . ?
B23 B28 B26 108.1(7) . . ?
B24 B28 B26 103.8(6) . . ?
B27 B28 B25 103.6(6) . . ?
B23 B28 B25 106.1(6) . . ?
B24 B28 B25 58.1(5) . . ?
B26 B28 B25 56.1(5) . . ?
B27 B28 H28 122.2 . . ?
B23 B28 H28 120.5 . . ?
B24 B28 H28 123.3 . . ?
B26 B28 H28 123.9 . . ?
B25 B28 H28 125.3 . . ?
C25' C21' C22' 107.8(7) . . ?
C25' C21' C26' 122.8(12) . . ?
C22' C21' C26' 128.2(11) . . ?
C25' C21' Ti3 71.8(7) . . ?
C22' C21' Ti3 75.5(6) . . ?
C26' C21' Ti3 128.0(9) . . ?
C23' C22' C21' 108.1(7) . . ?
C23' C22' C27' 128.9(11) . . ?
C21' C22' C27' 122.7(11) . . ?
C23' C22' Ti3 70.2(7) . . ?
C21' C22' Ti3 71.7(6) . . ?
C27' C22' Ti3 128.4(8) . . ?
C22' C23' C24' 108.2(7) . . ?
C22' C23' C28' 122.3(11) . . ?
C24' C23' C28' 129.2(11) . . ?
C22' C23' Ti3 77.5(6) . . ?
C24' C23' Ti3 72.0(7) . . ?
C28' C23' Ti3 121.0(8) . . ?
C23' C24' C25' 107.8(7) . . ?
C23' C24' C29' 123.9(12) . . ?
C25' C24' C29' 128.3(11) . . ?
C23' C24' Ti3 74.4(7) . . ?
C25' C24' Ti3 74.3(8) . . ?
C29' C24' Ti3 118.6(8) . . ?
C21' C25' C24' 107.9(6) . . ?
C21' C25' C30' 129.9(12) . . ?
C24' C25' C30' 122.1(12) . . ?
C21' C25' Ti3 75.3(7) . . ?
C24' C25' Ti3 71.9(7) . . ?
C30' C25' Ti3 121.0(9) . . ?
C21' C26' H26D 109.5 . . ?
C21' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C21' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C22' C27' H27D 109.5 . . ?
C22' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C22' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C23' C28' H28D 109.5 . . ?
C23' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C23' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C24' C29' H29D 109.5 . . ?
C24' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C24' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C25' C30' H30D 109.5 . . ?
C25' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C25' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C32' C31' C35' 107.9(7) . . ?
C32' C31' C36' 127.0(10) . . ?
C35' C31' C36' 125.0(10) . . ?
C32' C31' Ti4 68.7(7) . . ?
C35' C31' Ti4 74.9(7) . . ?
C36' C31' Ti4 123.2(10) . . ?
C31' C32' C33' 107.6(7) . . ?
C31' C32' C37' 125.4(10) . . ?
C33' C32' C37' 126.9(10) . . ?
C31' C32' Ti4 74.9(8) . . ?
C33' C32' Ti4 71.8(6) . . ?
C37' C32' Ti4 120.8(7) . . ?
C34' C33' C32' 108.5(7) . . ?
C34' C33' C38' 124.6(10) . . ?
C32' C33' C38' 124.8(11) . . ?
C34' C33' Ti4 76.3(6) . . ?
C32' C33' Ti4 71.0(6) . . ?
C38' C33' Ti4 131.4(9) . . ?
C33' C34' C35' 108.3(7) . . ?
C33' C34' C39' 126.5(10) . . ?
C35' C34' C39' 125.0(9) . . ?
C33' C34' Ti4 68.3(6) . . ?
C35' C34' Ti4 73.8(5) . . ?
C39' C34' Ti4 127.5(7) . . ?
C31' C35' C34' 107.6(7) . . ?
C31' C35' C40' 126.5(10) . . ?
C34' C35' C40' 125.6(9) . . ?
C31' C35' Ti4 69.8(8) . . ?
C34' C35' Ti4 71.0(5) . . ?
C40' C35' Ti4 130.2(6) . . ?
C31' C36' H36D 109.5 . . ?
C31' C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C31' C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C32' C37' H37D 109.5 . . ?
C32' C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C32' C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C33' C38' H38D 109.5 . . ?
C33' C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C33' C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C34' C39' H39D 109.5 . . ?
C34' C39' H39E 109.5 . . ?
H39D C39' H39E 109.5 . . ?
C34' C39' H39F 109.5 . . ?
H39D C39' H39F 109.5 . . ?
H39E C39' H39F 109.5 . . ?
C35' C40' H40D 109.5 . . ?
C35' C40' H40E 109.5 . . ?
H40D C40' H40E 109.5 . . ?
C35' C40' H40F 109.5 . . ?
H40D C40' H40F 109.5 . . ?
H40E C40' H40F 109.5 . . ?
B17' S2' B16' 54.9(4) . . ?
B17' S2' Ti3 112.4(4) . . ?
B16' S2' Ti3 66.4(3) . . ?
B17' S2' Ti4 115.2(4) . . ?
B16' S2' Ti4 113.5(3) . . ?
Ti3 S2' Ti4 60.69(5) . . ?
B16' B15' B22' 114.4(8) . . ?
B16' B15' B20' 60.9(6) . . ?
B22' B15' B20' 107.0(7) . . ?
B16' B15' B19' 107.3(7) . . ?
B22' B15' B19' 58.9(5) . . ?
B20' B15' B19' 56.6(5) . . ?
B16' B15' Ti3 76.7(5) . . ?
B22' B15' Ti3 65.8(5) . . ?
B20' B15' Ti3 129.7(6) . . ?
B19' B15' Ti3 120.6(6) . . ?
B16' B15' H15' 116.5 . . ?
B22' B15' H15' 122.8 . . ?
B20' B15' H15' 119.3 . . ?
B19' B15' H15' 124.0 . . ?
Ti3 B15' H15' 102.6 . . ?
B15' B16' B20' 62.0(6) . . ?
B15' B16' B17' 107.7(8) . . ?
B20' B16' B17' 58.4(6) . . ?
B15' B16' S2' 112.7(7) . . ?
B20' B16' S2' 111.5(7) . . ?
B17' B16' S2' 61.2(5) . . ?
B15' B16' Ti3 63.1(5) . . ?
B20' B16' Ti3 118.8(7) . . ?
B17' B16' Ti3 119.1(7) . . ?
S2' B16' Ti3 68.5(3) . . ?
B15' B16' H16' 121.6 . . ?
B20' B16' H16' 119.1 . . ?
B17' B16' H16' 121.1 . . ?
S2' B16' H16' 117.8 . . ?
Ti3 B16' H16' 111.2 . . ?
B20' B17' B18' 59.9(6) . . ?
B20' B17' B16' 59.8(6) . . ?
B18' B17' B16' 109.1(8) . . ?
B20' B17' S2' 115.0(7) . . ?
B18' B17' S2' 116.1(8) . . ?
B16' B17' S2' 64.0(5) . . ?
B20' B17' H17' 138.1 . . ?
B18' B17' H17' 110.2 . . ?
B16' B17' H17' 139.5 . . ?
S2' B17' H17' 105.7 . . ?
B19' B18' B20' 58.2(6) . . ?
B19' B18' B17' 104.5(8) . . ?
B20' B18' B17' 58.5(6) . . ?
B19' B18' B21' 58.2(6) . . ?
B20' B18' B21' 107.6(7) . . ?
B17' B18' B21' 110.9(8) . . ?
B19' B18' H18' 141.4 . . ?
B20' B18' H18' 139.1 . . ?
B17' B18' H18' 113.3 . . ?
B21' B18' H18' 112.1 . . ?
B20' B19' B18' 62.1(6) . . ?
B20' B19' B22' 111.0(7) . . ?
B18' B19' B22' 113.6(7) . . ?
B20' B19' B21' 116.9(7) . . ?
B18' B19' B21' 65.6(6) . . ?
B22' B19' B21' 62.5(6) . . ?
B20' B19' B15' 61.4(6) . . ?
B18' B19' B15' 111.3(7) . . ?
B22' B19' B15' 58.7(6) . . ?
B21' B19' B15' 111.9(7) . . ?
B20' B19' H19' 127(4) . . ?
B18' B19' H19' 120(5) . . ?
B22' B19' H19' 114(4) . . ?
B21' B19' H19' 108(4) . . ?
B15' B19' H19' 124(4) . . ?
B19' B20' B17' 107.9(8) . . ?
B19' B20' B18' 59.6(6) . . ?
B17' B20' B18' 61.5(6) . . ?
B19' B20' B16' 108.6(8) . . ?
B17' B20' B16' 61.7(6) . . ?
B18' B20' B16' 111.9(8) . . ?
B19' B20' B15' 61.9(6) . . ?
B17' B20' B15' 106.4(8) . . ?
B18' B20' B15' 109.7(8) . . ?
B16' B20' B15' 57.1(6) . . ?
B19' B20' H20' 121.4 . . ?
B17' B20' H20' 121.7 . . ?
B18' B20' H20' 119.4 . . ?
B16' B20' H20' 120.8 . . ?
B15' B20' H20' 122.6 . . ?
B19' B21' B22' 57.9(5) . . ?
B19' B21' B18' 56.2(5) . . ?
B22' B21' B18' 102.8(7) . . ?
B19' B21' Ti4 121.6(6) . . ?
B22' B21' Ti4 68.8(5) . . ?
B18' B21' Ti4 122.0(6) . . ?
B19' B21' H21' 138.5 . . ?
B22' B21' H21' 143.3 . . ?
B18' B21' H21' 112.7 . . ?
Ti4 B21' H21' 98.5 . . ?
B23' B22' B15' 124.7(8) . . ?
B23' B22' B19' 162.1(8) . . ?
B15' B22' B19' 62.4(5) . . ?
B23' B22' B21' 121.2(8) . . ?
B15' B22' B21' 112.6(7) . . ?
B19' B22' B21' 59.6(5) . . ?
B23' B22' B24' 58.4(5) . . ?
B15' B22' B24' 111.0(7) . . ?
B19' B22' B24' 104.2(7) . . ?
B21' B22' B24' 113.7(8) . . ?
B23' B22' Ti3 67.4(5) . . ?
B15' B22' Ti3 70.2(5) . . ?
B19' B22' Ti3 127.9(7) . . ?
B21' B22' Ti3 128.2(6) . . ?
B24' B22' Ti3 112.3(6) . . ?
B23' B22' Ti4 66.2(4) . . ?
B15' B22' Ti4 124.7(6) . . ?
B19' B22' Ti4 125.6(6) . . ?
B21' B22' Ti4 71.6(5) . . ?
B24' B22' Ti4 116.8(6) . . ?
Ti3 B22' Ti4 67.3(3) . . ?
B27' B23' B22' 125.2(9) . . ?
B27' B23' B24' 111.2(8) . . ?
B22' B23' B24' 65.2(6) . . ?
B27' B23' B28' 61.3(7) . . ?
B22' B23' B28' 121.7(8) . . ?
B24' B23' B28' 61.0(6) . . ?
B27' B23' Ti3 128.8(7) . . ?
B22' B23' Ti3 68.5(5) . . ?
B24' B23' Ti3 118.0(6) . . ?
B28' B23' Ti3 160.8(7) . . ?
B27' B23' Ti4 68.1(6) . . ?
B22' B23' Ti4 75.3(5) . . ?
B24' B23' Ti4 129.8(7) . . ?
B28' B23' Ti4 126.6(6) . . ?
Ti3 B23' Ti4 70.1(3) . . ?
B27' B23' H23' 101.9 . . ?
B22' B23' H23' 132.2 . . ?
B24' B23' H23' 108.0 . . ?
B28' B23' H23' 85.9 . . ?
Ti3 B23' H23' 76.2 . . ?
Ti4 B23' H23' 121.5 . . ?
B23' B24' B25' 106.5(7) . . ?
B23' B24' B28' 60.9(6) . . ?
B25' B24' B28' 57.6(6) . . ?
B23' B24' B22' 56.5(5) . . ?
B25' B24' B22' 123.9(8) . . ?
B28' B24' B22' 113.6(7) . . ?
B23' B24' H24' 121(5) . . ?
B25' B24' H24' 105(5) . . ?
B28' B24' H24' 99(5) . . ?
B22' B24' H24' 130(5) . . ?
B28' B25' B26' 59.1(6) . . ?
B28' B25' B24' 61.5(6) . . ?
B26' B25' B24' 106.9(8) . . ?
B28' B25' H25' 131(5) . . ?
B26' B25' H25' 127(5) . . ?
B24' B25' H25' 123(5) . . ?
B28' B26' B25' 59.6(7) . . ?
B28' B26' B27' 61.4(7) . . ?
B25' B26' B27' 108.6(9) . . ?
B28' B26' H26' 136(4) . . ?
B25' B26' H26' 123(4) . . ?
B27' B26' H26' 126(4) . . ?
B23' B27' B26' 106.7(9) . . ?
B23' B27' B28' 61.9(6) . . ?
B26' B27' B28' 57.6(7) . . ?
B23' B27' Ti4 71.9(6) . . ?
B26' B27' Ti4 127.4(9) . . ?
B28' B27' Ti4 130.7(8) . . ?
B23' B27' H27' 142.6 . . ?
B26' B27' H27' 109.9 . . ?
B28' B27' H27' 136.0 . . ?
Ti4 B27' H27' 91.6 . . ?
B26' B28' B25' 61.3(6) . . ?
B26' B28' B27' 61.0(6) . . ?
B25' B28' B27' 109.6(9) . . ?
B26' B28' B23' 105.3(8) . . ?
B25' B28' B23' 106.8(8) . . ?
B27' B28' B23' 56.7(6) . . ?
B26' B28' B24' 108.1(9) . . ?
B25' B28' B24' 60.9(6) . . ?
B27' B28' B24' 105.1(8) . . ?
B23' B28' B24' 58.1(5) . . ?
B26' B28' H28' 121.4 . . ?
B25' B28' H28' 120.2 . . ?
B27' B28' H28' 122.6 . . ?
B23' B28' H28' 124.8 . . ?
B24' B28' H28' 122.7 . . ?
Ti4 O2 Ti3 101.38(14) . . ?
O2 Ti3 B23' 89.3(3) . . ?
O2 Ti3 B22' 102.0(3) . . ?
B23' Ti3 B22' 44.1(3) . . ?
O2 Ti3 C21 89.4(2) . . ?
O2 Ti3 C22 124.3(3) . . ?
C21 Ti3 C22 36.1(3) . . ?
O2 Ti3 C23 141.4(2) . . ?
C21 Ti3 C23 58.7(3) . . ?
C22 Ti3 C23 34.7(3) . . ?
O2 Ti3 C25 82.9(2) . . ?
C21 Ti3 C25 35.3(3) . . ?
C22 Ti3 C25 59.2(3) . . ?
C23 Ti3 C25 58.5(3) . . ?
O2 Ti3 C24 111.4(3) . . ?
C21 Ti3 C24 58.4(3) . . ?
C22 Ti3 C24 58.3(3) . . ?
C23 Ti3 C24 35.0(2) . . ?
C25 Ti3 C24 34.9(2) . . ?
O2 Ti3 B15' 132.2(3) . . ?
B23' Ti3 B15' 82.7(3) . . ?
B22' Ti3 B15' 44.0(3) . . ?
O2 Ti3 C24' 99.0(3) . . ?
B23' Ti3 C24' 103.3(4) . . ?
B22' Ti3 C24' 140.1(4) . . ?
B15' Ti3 C24' 128.8(4) . . ?
O2 Ti3 C25' 81.8(3) . . ?
B23' Ti3 C25' 131.8(4) . . ?
B22' Ti3 C25' 173.8(4) . . ?
B15' Ti3 C25' 135.9(4) . . ?
C24' Ti3 C25' 33.7(3) . . ?
O2 Ti3 C23' 132.4(3) . . ?
B23' Ti3 C23' 103.4(4) . . ?
B22' Ti3 C23' 119.1(4) . . ?
B15' Ti3 C23' 95.2(4) . . ?
C24' Ti3 C23' 33.6(3) . . ?
C25' Ti3 C23' 55.4(3) . . ?
O2 Ti4 B25 84.8(2) . . ?
O2 Ti4 C32' 90.7(3) . . ?
O2 Ti4 C33' 127.0(3) . . ?
C32' Ti4 C33' 37.2(4) . . ?
O2 Ti4 B21 99.7(3) . . ?
B25 Ti4 B21 44.5(3) . . ?
O2 Ti4 C31' 82.8(3) . . ?
C32' Ti4 C31' 36.4(4) . . ?
C33' Ti4 C31' 60.6(4) . . ?
O2 Ti4 C34' 142.0(3) . . ?
C32' Ti4 C34' 60.1(3) . . ?
C33' Ti4 C34' 35.4(3) . . ?
C31' Ti4 C34' 59.2(3) . . ?
O2 Ti4 C35' 110.6(3) . . ?
C32' Ti4 C35' 59.8(3) . . ?
C33' Ti4 C35' 59.3(3) . . ?
C31' Ti4 C35' 35.3(3) . . ?
C34' Ti4 C35' 35.2(3) . . ?
O2 Ti4 B15 134.7(2) . . ?
B25 Ti4 B15 84.4(3) . . ?
B21 Ti4 B15 46.0(3) . . ?
O2 Ti4 C35 92.0(3) . . ?
B25 Ti4 C35 105.7(3) . . ?
B21 Ti4 C35 145.7(3) . . ?
B15 Ti4 C35 133.3(3) . . ?
O2 Ti4 C34 126.2(2) . . ?
B25 Ti4 C34 105.5(3) . . ?
B21 Ti4 C34 124.8(3) . . ?
B15 Ti4 C34 99.1(3) . . ?
C35 Ti4 C34 34.2(3) . . ?
O2 Ti4 B27' 103.5(3) . . ?
C32' Ti4 B27' 97.4(4) . . ?
C33' Ti4 B27' 81.2(4) . . ?
C31' Ti4 B27' 133.7(5) . . ?
C34' Ti4 B27' 103.9(4) . . ?
C35' Ti4 B27' 138.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.402(6) . ?
C1 C5 1.421(7) . ?
C1 C6 1.498(7) . ?
C1 Ti2 2.393(4) . ?
C2 C3 1.422(6) . ?
C2 C7 1.494(6) . ?
C2 Ti2 2.398(3) . ?
C3 C4 1.392(6) . ?
C3 C8 1.500(6) . ?
C3 Ti2 2.424(4) . ?
C4 C5 1.401(6) . ?
C4 C9 1.502(7) . ?
C4 Ti2 2.413(4) . ?
C5 C10 1.494(6) . ?
C5 Ti2 2.382(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C15 1.413(5) . ?
C11 C12 1.413(5) . ?
C11 C16 1.505(6) . ?
C11 Ti1 2.396(4) . ?
C12 C13 1.426(6) . ?
C12 C17 1.489(5) . ?
C12 Ti1 2.377(4) . ?
C13 C14 1.421(6) . ?
C13 C18 1.498(6) . ?
C13 Ti1 2.347(4) . ?
C14 C15 1.401(6) . ?
C14 C19 1.513(6) . ?
C14 Ti1 2.349(4) . ?
C15 C20 1.505(5) . ?
C15 Ti1 2.413(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
B1 B6 1.749(7) . ?
B1 B7 1.762(7) . ?
B1 B2 1.852(7) . ?
B1 S1 1.963(5) . ?
B1 Ti1 2.518(5) . ?
B1 H1 1.17(4) . ?
B2 B7 1.769(7) . ?
B2 B3 1.857(8) . ?
B2 S1 1.957(5) . ?
B2 H2 1.09(4) . ?
B2 H32 1.183(19) . ?
B3 B8 1.736(7) . ?
B3 B7 1.785(7) . ?
B3 B4 1.897(6) . ?
B3 H3 1.14(4) . ?
B3 H32 1.174(19) . ?
B4 B8 1.763(6) . ?
B4 B5 1.810(6) . ?
B4 Ti2 2.555(4) . ?
B4 H4 1.15(4) . ?
B4 H4A 1.126(18) . ?
B5 B9 1.705(6) . ?
B5 B8 1.738(6) . ?
B5 B6 1.773(6) . ?
B5 B10 1.923(6) . ?
B5 Ti1 2.405(4) . ?
B5 Ti2 2.476(4) . ?
B6 B7 1.782(7) . ?
B6 B8 1.784(7) . ?
B6 Ti1 2.405(4) . ?
B6 H6 1.13(3) . ?
B7 B8 1.754(7) . ?
B7 H7 1.11(4) . ?
B8 H8 1.11(4) . ?
B9 B14 1.695(6) . ?
B9 B10 1.746(6) . ?
B9 B13 1.809(6) . ?
B9 Ti1 2.441(4) . ?
B9 Ti2 2.506(4) . ?
B9 H9 1.17(4) . ?
B10 B11 1.775(7) . ?
B10 B13 1.782(6) . ?
B10 H10 1.08(4) . ?
B10 H11A 1.174(19) . ?
B11 B13 1.721(7) . ?
B11 B12 1.772(7) . ?
B11 H11 1.17(4) . ?
B11 H12A 1.172(18) . ?
B11 H11A 1.182(18) . ?
B12 B13 1.716(7) . ?
B12 B14 1.772(6) . ?
B12 H12 1.18(4) . ?
B12 H12A 1.184(18) . ?
B12 H14A 1.196(19) . ?
B13 B14 1.785(6) . ?
B13 H13 1.03(5) . ?
B14 Ti2 2.578(4) . ?
B14 H14 1.10(4) . ?
B14 H14A 1.175(19) . ?
O1 Ti2 1.828(2) . ?
O1 Ti1 1.849(2) . ?
S1 Ti1 2.5780(11) . ?
S1 Ti2 2.6730(11) . ?
Ti1 Ti2 2.7767(9) . ?
Ti1 H9 2.08(4) . ?
Ti2 H4A 1.89(3) . ?
C21 C25 1.414(10) . ?
C21 C22 1.435(10) . ?
C21 C26 1.493(10) . ?
C21 Ti3 2.312(9) . ?
C22 C23 1.385(11) . ?
C22 C27 1.516(10) . ?
C22 Ti3 2.317(9) . ?
C23 C24 1.406(10) . ?
C23 C28 1.524(10) . ?
C23 Ti3 2.324(9) . ?
C24 C25 1.410(10) . ?
C24 C29 1.509(10) . ?
C24 Ti3 2.350(9) . ?
C25 C30 1.495(9) . ?
C25 Ti3 2.346(10) . ?
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 C32 1.388(10) . ?
C31 C35 1.421(11) . ?
C31 C36 1.520(10) . ?
C31 Ti4 2.494(8) . ?
C32 C33 1.405(10) . ?
C32 C37 1.552(10) . ?
C32 Ti4 2.562(8) . ?
C33 C34 1.408(11) . ?
C33 C38 1.493(10) . ?
C33 Ti4 2.554(9) . ?
C34 C35 1.405(12) . ?
C34 C39 1.481(10) . ?
C34 Ti4 2.397(8) . ?
C35 C40 1.477(11) . ?
C35 Ti4 2.380(14) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
S2 B16 1.943(10) . ?
S2 B17 1.960(8) . ?
S2 Ti4 2.6102(17) . ?
S2 Ti3 2.7614(17) . ?
B15 B16 1.733(14) . ?
B15 B20 1.790(11) . ?
B15 B21 1.815(12) . ?
B15 B19 1.827(10) . ?
B15 Ti4 2.369(8) . ?
B15 H15 1.07(7) . ?
B16 B20 1.781(13) . ?
B16 B17 1.849(14) . ?
B16 Ti4 2.589(12) . ?
B16 H16 1.16(2) . ?
B17 B20 1.774(12) . ?
B17 B18 1.816(11) . ?
B17 H17 1.1200 . ?
B18 B19 1.746(11) . ?
B18 B20 1.786(11) . ?
B18 B22 1.874(11) . ?
B18 H18 1.15(2) . ?
B19 B21 1.758(11) . ?
B19 B22 1.778(12) . ?
B19 B20 1.780(11) . ?
B19 H19 1.15(2) . ?
B20 H20 1.14(2) . ?
B21 B25 1.698(11) . ?
B21 B22 1.816(11) . ?
B21 B24 1.906(12) . ?
B21 Ti4 2.271(9) . ?
B21 Ti3 2.583(9) . ?
B22 Ti3 2.627(8) . ?
B22 H22 1.15(2) . ?
B23 B28 1.753(13) . ?
B23 B24 1.766(12) . ?
B23 B27 1.786(14) . ?
B23 H23 1.14(2) . ?
B24 B25 1.754(11) . ?
B24 B28 1.775(13) . ?
B24 H24 1.1200 . ?
B25 B26 1.721(12) . ?
B25 B28 1.834(11) . ?
B25 Ti4 2.213(8) . ?
B25 Ti3 2.558(8) . ?
B25 H25 1.1200 . ?
B26 B27 1.754(12) . ?
B26 B28 1.824(13) . ?
B26 Ti3 2.562(9) . ?
B26 H26 1.15(2) . ?
B27 B28 1.724(13) . ?
B27 H27 1.15(2) . ?
B28 H28 1.1200 . ?
C21' C25' 1.401(12) . ?
C21' C22' 1.424(12) . ?
C21' C26' 1.530(12) . ?
C21' Ti3 2.501(12) . ?
C22' C23' 1.393(12) . ?
C22' C27' 1.513(12) . ?
C22' Ti3 2.550(10) . ?
C23' C24' 1.411(11) . ?
C23' C28' 1.517(12) . ?
C23' Ti3 2.458(12) . ?
C24' C25' 1.417(12) . ?
C24' C29' 1.494(12) . ?
C24' Ti3 2.426(13) . ?
C25' C30' 1.511(11) . ?
C25' Ti3 2.457(13) . ?
C26' H26D 0.9800 . ?
C26' H26E 0.9800 . ?
C26' H26F 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' C32' 1.413(13) . ?
C31' C35' 1.417(12) . ?
C31' C36' 1.502(12) . ?
C31' Ti4 2.299(17) . ?
C32' C33' 1.418(13) . ?
C32' C37' 1.483(11) . ?
C32' Ti4 2.219(10) . ?
C33' C34' 1.391(13) . ?
C33' C38' 1.497(13) . ?
C33' Ti4 2.229(12) . ?
C34' C35' 1.419(12) . ?
C34' C39' 1.518(12) . ?
C34' Ti4 2.330(10) . ?
C35' C40' 1.506(11) . ?
C35' Ti4 2.366(8) . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
C39' H39D 0.9800 . ?
C39' H39E 0.9800 . ?
C39' H39F 0.9800 . ?
C40' H40D 0.9800 . ?
C40' H40E 0.9800 . ?
C40' H40F 0.9800 . ?
S2' B17' 1.950(11) . ?
S2' B16' 2.000(11) . ?
S2' Ti3 2.628(2) . ?
S2' Ti4 2.851(3) . ?
B15' B16' 1.717(14) . ?
B15' B22' 1.749(14) . ?
B15' B20' 1.806(13) . ?
B15' B19' 1.815(13) . ?
B15' Ti3 2.372(10) . ?
B15' H15' 1.1200 . ?
B16' B20' 1.787(15) . ?
B16' B17' 1.821(15) . ?
B16' Ti3 2.589(11) . ?
B16' H16' 1.1200 . ?
B17' B20' 1.761(16) . ?
B17' B18' 1.814(15) . ?
B17' H17' 1.1200 . ?
B18' B19' 1.744(13) . ?
B18' B20' 1.786(14) . ?
B18' B21' 1.911(14) . ?
B18' H18' 1.1200 . ?
B19' B20' 1.717(14) . ?
B19' B22' 1.753(13) . ?
B19' B21' 1.783(13) . ?
B19' H19' 1.14(2) . ?
B20' H20' 1.1200 . ?
B21' B22' 1.834(14) . ?
B21' Ti4 2.726(11) . ?
B21' H21' 1.1200 . ?
B22' B23' 1.721(13) . ?
B22' B24' 1.874(14) . ?
B22' Ti3 2.299(11) . ?
B22' Ti4 2.679(10) . ?
B23' B27' 1.715(15) . ?
B23' B24' 1.758(13) . ?
B23' B28' 1.810(13) . ?
B23' Ti3 2.282(10) . ?
B23' Ti4 2.534(9) . ?
B23' H23' 1.1200 . ?
B24' B25' 1.800(15) . ?
B24' B28' 1.811(15) . ?
B24' H24' 1.15(2) . ?
B25' B28' 1.740(15) . ?
B25' B26' 1.769(15) . ?
B25' H25' 1.15(2) . ?
B26' B28' 1.731(16) . ?
B26' B27' 1.792(17) . ?
B26' H26' 1.16(2) . ?
B27' B28' 1.799(17) . ?
B27' Ti4 2.474(16) . ?
B27' H27' 1.1200 . ?
B28' H28' 1.1200 . ?
O2 Ti4 1.792(3) . ?
O2 Ti3 1.795(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 1.1(4) . . . . ?
C6 C1 C2 C3 -177.5(4) . . . . ?
Ti2 C1 C2 C3 65.9(2) . . . . ?
C5 C1 C2 C7 178.5(4) . . . . ?
C6 C1 C2 C7 -0.2(6) . . . . ?
Ti2 C1 C2 C7 -116.8(4) . . . . ?
C5 C1 C2 Ti2 -64.7(3) . . . . ?
C6 C1 C2 Ti2 116.6(4) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C7 C2 C3 C4 -178.0(4) . . . . ?
Ti2 C2 C3 C4 64.5(2) . . . . ?
C1 C2 C3 C8 166.4(4) . . . . ?
C7 C2 C3 C8 -10.9(6) . . . . ?
Ti2 C2 C3 C8 -128.4(4) . . . . ?
C1 C2 C3 Ti2 -65.2(2) . . . . ?
C7 C2 C3 Ti2 117.5(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C8 C3 C4 C5 -167.4(3) . . . . ?
Ti2 C3 C4 C5 63.8(3) . . . . ?
C2 C3 C4 C9 174.0(4) . . . . ?
C8 C3 C4 C9 6.7(6) . . . . ?
Ti2 C3 C4 C9 -122.2(4) . . . . ?
C2 C3 C4 Ti2 -63.8(2) . . . . ?
C8 C3 C4 Ti2 128.8(4) . . . . ?
C3 C4 C5 C1 0.7(4) . . . . ?
C9 C4 C5 C1 -173.4(4) . . . . ?
Ti2 C4 C5 C1 65.8(3) . . . . ?
C3 C4 C5 C10 173.6(4) . . . . ?
C9 C4 C5 C10 -0.6(6) . . . . ?
Ti2 C4 C5 C10 -121.4(4) . . . . ?
C3 C4 C5 Ti2 -65.0(3) . . . . ?
C9 C4 C5 Ti2 120.8(4) . . . . ?
C2 C1 C5 C4 -1.2(4) . . . . ?
C6 C1 C5 C4 177.5(4) . . . . ?
Ti2 C1 C5 C4 -66.5(3) . . . . ?
C2 C1 C5 C10 -173.8(4) . . . . ?
C6 C1 C5 C10 4.8(7) . . . . ?
Ti2 C1 C5 C10 120.8(4) . . . . ?
C2 C1 C5 Ti2 65.3(2) . . . . ?
C6 C1 C5 Ti2 -116.0(4) . . . . ?
C15 C11 C12 C13 1.6(4) . . . . ?
C16 C11 C12 C13 176.8(4) . . . . ?
Ti1 C11 C12 C13 -63.5(3) . . . . ?
C15 C11 C12 C17 -176.4(4) . . . . ?
C16 C11 C12 C17 -1.2(6) . . . . ?
Ti1 C11 C12 C17 118.4(4) . . . . ?
C15 C11 C12 Ti1 65.1(3) . . . . ?
C16 C11 C12 Ti1 -119.7(4) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
C17 C12 C13 C14 177.9(4) . . . . ?
Ti1 C12 C13 C14 -65.1(3) . . . . ?
C11 C12 C13 C18 -178.6(4) . . . . ?
C17 C12 C13 C18 -0.5(6) . . . . ?
Ti1 C12 C13 C18 116.4(4) . . . . ?
C11 C12 C13 Ti1 65.0(3) . . . . ?
C17 C12 C13 Ti1 -116.9(4) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C18 C13 C14 C15 177.0(4) . . . . ?
Ti1 C13 C14 C15 -67.3(3) . . . . ?
C12 C13 C14 C19 -178.4(4) . . . . ?
C18 C13 C14 C19 0.0(7) . . . . ?
Ti1 C13 C14 C19 115.7(4) . . . . ?
C12 C13 C14 Ti1 65.9(3) . . . . ?
C18 C13 C14 Ti1 -115.7(4) . . . . ?
C13 C14 C15 C11 2.4(4) . . . . ?
C19 C14 C15 C11 179.4(4) . . . . ?
Ti1 C14 C15 C11 -62.9(3) . . . . ?
C13 C14 C15 C20 -171.3(4) . . . . ?
C19 C14 C15 C20 5.7(7) . . . . ?
Ti1 C14 C15 C20 123.5(4) . . . . ?
C13 C14 C15 Ti1 65.2(3) . . . . ?
C19 C14 C15 Ti1 -117.8(4) . . . . ?
C12 C11 C15 C14 -2.5(4) . . . . ?
C16 C11 C15 C14 -177.5(4) . . . . ?
Ti1 C11 C15 C14 61.7(3) . . . . ?
C12 C11 C15 C20 171.3(4) . . . . ?
C16 C11 C15 C20 -3.8(6) . . . . ?
Ti1 C11 C15 C20 -124.6(4) . . . . ?
C12 C11 C15 Ti1 -64.1(3) . . . . ?
C16 C11 C15 Ti1 120.8(4) . . . . ?
B6 B1 B2 B7 38.1(3) . . . . ?
S1 B1 B2 B7 145.5(3) . . . . ?
Ti1 B1 B2 B7 109.9(4) . . . . ?
B6 B1 B2 B3 3.5(4) . . . . ?
B7 B1 B2 B3 -34.6(3) . . . . ?
S1 B1 B2 B3 110.9(3) . . . . ?
Ti1 B1 B2 B3 75.3(4) . . . . ?
B6 B1 B2 S1 -107.4(3) . . . . ?
B7 B1 B2 S1 -145.5(3) . . . . ?
Ti1 B1 B2 S1 -35.6(3) . . . . ?
B7 B2 B3 B8 -37.9(3) . . . . ?
B1 B2 B3 B8 -3.6(4) . . . . ?
S1 B2 B3 B8 62.9(4) . . . . ?
B1 B2 B3 B7 34.3(3) . . . . ?
S1 B2 B3 B7 100.8(3) . . . . ?
B7 B2 B3 B4 -98.8(4) . . . . ?
B1 B2 B3 B4 -64.5(4) . . . . ?
S1 B2 B3 B4 2.0(5) . . . . ?
B7 B3 B4 B8 34.4(3) . . . . ?
B2 B3 B4 B8 96.1(4) . . . . ?
B8 B3 B4 B5 -36.1(3) . . . . ?
B7 B3 B4 B5 -1.7(4) . . . . ?
B2 B3 B4 B5 60.0(4) . . . . ?
B8 B3 B4 Ti2 -106.6(3) . . . . ?
B7 B3 B4 Ti2 -72.2(4) . . . . ?
B2 B3 B4 Ti2 -10.5(4) . . . . ?
B8 B4 B5 B9 156.5(4) . . . . ?
B3 B4 B5 B9 -168.2(3) . . . . ?
Ti2 B4 B5 B9 -50.9(3) . . . . ?
B3 B4 B5 B8 35.3(3) . . . . ?
Ti2 B4 B5 B8 152.6(3) . . . . ?
B8 B4 B5 B6 -33.0(3) . . . . ?
B3 B4 B5 B6 2.3(4) . . . . ?
Ti2 B4 B5 B6 119.6(3) . . . . ?
B8 B4 B5 B10 90.9(3) . . . . ?
B3 B4 B5 B10 126.2(3) . . . . ?
Ti2 B4 B5 B10 -116.5(3) . . . . ?
B8 B4 B5 Ti1 -112.3(4) . . . . ?
B3 B4 B5 Ti1 -77.0(4) . . . . ?
Ti2 B4 B5 Ti1 40.3(2) . . . . ?
B8 B4 B5 Ti2 -152.6(3) . . . . ?
B3 B4 B5 Ti2 -117.3(3) . . . . ?
B7 B1 B6 B5 97.6(4) . . . . ?
B2 B1 B6 B5 60.6(4) . . . . ?
S1 B1 B6 B5 -5.3(4) . . . . ?
Ti1 B1 B6 B5 -57.0(3) . . . . ?
B2 B1 B6 B7 -37.0(3) . . . . ?
S1 B1 B6 B7 -103.0(3) . . . . ?
Ti1 B1 B6 B7 -154.6(3) . . . . ?
B7 B1 B6 B8 35.0(3) . . . . ?
B2 B1 B6 B8 -2.0(4) . . . . ?
S1 B1 B6 B8 -68.0(4) . . . . ?
Ti1 B1 B6 B8 -119.6(3) . . . . ?
B7 B1 B6 Ti1 154.6(3) . . . . ?
B2 B1 B6 Ti1 117.6(3) . . . . ?
S1 B1 B6 Ti1 51.6(2) . . . . ?
B9 B5 B6 B1 104.4(4) . . . . ?
B8 B5 B6 B1 -98.3(4) . . . . ?
B4 B5 B6 B1 -65.9(4) . . . . ?
B10 B5 B6 B1 166.7(3) . . . . ?
Ti1 B5 B6 B1 59.5(3) . . . . ?
Ti2 B5 B6 B1 15.5(5) . . . . ?
B9 B5 B6 B7 168.3(3) . . . . ?
B8 B5 B6 B7 -34.5(3) . . . . ?
B4 B5 B6 B7 -2.1(4) . . . . ?
B10 B5 B6 B7 -129.4(3) . . . . ?
Ti1 B5 B6 B7 123.3(3) . . . . ?
Ti2 B5 B6 B7 79.3(4) . . . . ?
B9 B5 B6 B8 -157.3(4) . . . . ?
B4 B5 B6 B8 32.4(3) . . . . ?
B10 B5 B6 B8 -95.0(3) . . . . ?
Ti1 B5 B6 B8 157.8(3) . . . . ?
Ti2 B5 B6 B8 113.8(3) . . . . ?
B9 B5 B6 Ti1 45.0(3) . . . . ?
B8 B5 B6 Ti1 -157.8(3) . . . . ?
B4 B5 B6 Ti1 -125.4(3) . . . . ?
B10 B5 B6 Ti1 107.3(3) . . . . ?
Ti2 B5 B6 Ti1 -44.0(2) . . . . ?
B6 B1 B7 B8 -35.9(3) . . . . ?
B2 B1 B7 B8 101.8(4) . . . . ?
S1 B1 B7 B8 69.3(4) . . . . ?
Ti1 B1 B7 B8 -8.6(5) . . . . ?
B6 B1 B7 B2 -137.7(3) . . . . ?
S1 B1 B7 B2 -32.5(3) . . . . ?
Ti1 B1 B7 B2 -110.4(3) . . . . ?
B2 B1 B7 B6 137.7(3) . . . . ?
S1 B1 B7 B6 105.2(3) . . . . ?
Ti1 B1 B7 B6 27.3(3) . . . . ?
B6 B1 B7 B3 -99.3(4) . . . . ?
B2 B1 B7 B3 38.3(3) . . . . ?
S1 B1 B7 B3 5.9(5) . . . . ?
Ti1 B1 B7 B3 -72.1(4) . . . . ?
B1 B2 B7 B8 -102.4(4) . . . . ?
B3 B2 B7 B8 38.2(3) . . . . ?
S1 B2 B7 B8 -69.8(4) . . . . ?
B3 B2 B7 B1 140.6(3) . . . . ?
S1 B2 B7 B1 32.6(3) . . . . ?
B1 B2 B7 B6 -37.9(3) . . . . ?
B3 B2 B7 B6 102.7(4) . . . . ?
S1 B2 B7 B6 -5.3(4) . . . . ?
B1 B2 B7 B3 -140.6(3) . . . . ?
S1 B2 B7 B3 -108.0(3) . . . . ?
B1 B6 B7 B8 140.5(3) . . . . ?
B5 B6 B7 B8 34.3(3) . . . . ?
Ti1 B6 B7 B8 109.8(3) . . . . ?
B5 B6 B7 B1 -106.2(3) . . . . ?
B8 B6 B7 B1 -140.5(3) . . . . ?
Ti1 B6 B7 B1 -30.7(3) . . . . ?
B1 B6 B7 B2 39.7(3) . . . . ?
B5 B6 B7 B2 -66.5(4) . . . . ?
B8 B6 B7 B2 -100.8(4) . . . . ?
Ti1 B6 B7 B2 9.0(5) . . . . ?
B1 B6 B7 B3 107.1(4) . . . . ?
B5 B6 B7 B3 0.9(4) . . . . ?
B8 B6 B7 B3 -33.4(3) . . . . ?
Ti1 B6 B7 B3 76.4(4) . . . . ?
B2 B3 B7 B8 -136.7(3) . . . . ?
B4 B3 B7 B8 -33.6(3) . . . . ?
B8 B3 B7 B1 98.3(4) . . . . ?
B2 B3 B7 B1 -38.4(3) . . . . ?
B4 B3 B7 B1 64.7(5) . . . . ?
B8 B3 B7 B2 136.7(3) . . . . ?
B4 B3 B7 B2 103.1(3) . . . . ?
B8 B3 B7 B6 34.1(3) . . . . ?
B2 B3 B7 B6 -102.6(4) . . . . ?
B4 B3 B7 B6 0.5(4) . . . . ?
B7 B3 B8 B5 -100.8(4) . . . . ?
B2 B3 B8 B5 -63.7(4) . . . . ?
B4 B3 B8 B5 40.7(3) . . . . ?
B2 B3 B8 B7 37.1(3) . . . . ?
B4 B3 B8 B7 141.5(3) . . . . ?
B7 B3 B8 B4 -141.5(3) . . . . ?
B2 B3 B8 B4 -104.4(3) . . . . ?
B7 B3 B8 B6 -34.6(3) . . . . ?
B2 B3 B8 B6 2.5(4) . . . . ?
B4 B3 B8 B6 106.9(3) . . . . ?
B9 B5 B8 B3 -145.4(9) . . . . ?
B6 B5 B8 B3 102.6(4) . . . . ?
B4 B5 B8 B3 -42.2(3) . . . . ?
B10 B5 B8 B3 -153.3(3) . . . . ?
Ti1 B5 B8 B3 77.1(4) . . . . ?
Ti2 B5 B8 B3 -10.4(5) . . . . ?
B9 B5 B8 B7 147.8(9) . . . . ?
B6 B5 B8 B7 35.8(3) . . . . ?
B4 B5 B8 B7 -109.0(4) . . . . ?
B10 B5 B8 B7 139.8(3) . . . . ?
Ti1 B5 B8 B7 10.3(5) . . . . ?
Ti2 B5 B8 B7 -77.2(4) . . . . ?
B9 B5 B8 B4 -103.3(10) . . . . ?
B6 B5 B8 B4 144.8(3) . . . . ?
B10 B5 B8 B4 -111.2(3) . . . . ?
Ti1 B5 B8 B4 119.3(3) . . . . ?
Ti2 B5 B8 B4 31.8(3) . . . . ?
B9 B5 B8 B6 112.0(10) . . . . ?
B4 B5 B8 B6 -144.8(3) . . . . ?
B10 B5 B8 B6 104.1(3) . . . . ?
Ti1 B5 B8 B6 -25.5(3) . . . . ?
Ti2 B5 B8 B6 -112.9(3) . . . . ?
B1 B7 B8 B3 -107.4(4) . . . . ?
B2 B7 B8 B3 -40.1(3) . . . . ?
B6 B7 B8 B3 -142.7(3) . . . . ?
B1 B7 B8 B5 -0.5(5) . . . . ?
B2 B7 B8 B5 66.8(4) . . . . ?
B6 B7 B8 B5 -35.8(3) . . . . ?
B3 B7 B8 B5 106.9(4) . . . . ?
B1 B7 B8 B4 -68.5(4) . . . . ?
B2 B7 B8 B4 -1.2(5) . . . . ?
B6 B7 B8 B4 -103.8(4) . . . . ?
B3 B7 B8 B4 38.9(3) . . . . ?
B1 B7 B8 B6 35.3(3) . . . . ?
B2 B7 B8 B6 102.6(3) . . . . ?
B3 B7 B8 B6 142.7(3) . . . . ?
B5 B4 B8 B3 137.6(3) . . . . ?
Ti2 B4 B8 B3 108.8(3) . . . . ?
B3 B4 B8 B5 -137.6(3) . . . . ?
Ti2 B4 B8 B5 -28.8(3) . . . . ?
B5 B4 B8 B7 100.3(4) . . . . ?
B3 B4 B8 B7 -37.3(3) . . . . ?
Ti2 B4 B8 B7 71.5(4) . . . . ?
B5 B4 B8 B6 33.2(3) . . . . ?
B3 B4 B8 B6 -104.4(4) . . . . ?
Ti2 B4 B8 B6 4.3(5) . . . . ?
B1 B6 B8 B3 -0.3(4) . . . . ?
B5 B6 B8 B3 -105.8(3) . . . . ?
B7 B6 B8 B3 35.0(3) . . . . ?
Ti1 B6 B8 B3 -81.1(4) . . . . ?
B1 B6 B8 B5 105.5(3) . . . . ?
B7 B6 B8 B5 140.9(3) . . . . ?
Ti1 B6 B8 B5 24.7(3) . . . . ?
B1 B6 B8 B7 -35.4(3) . . . . ?
B5 B6 B8 B7 -140.9(3) . . . . ?
Ti1 B6 B8 B7 -116.1(3) . . . . ?
B1 B6 B8 B4 71.6(4) . . . . ?
B5 B6 B8 B4 -33.9(3) . . . . ?
B7 B6 B8 B4 107.0(4) . . . . ?
Ti1 B6 B8 B4 -9.1(5) . . . . ?
B8 B5 B9 B14 91.2(10) . . . . ?
B6 B5 B9 B14 -168.8(3) . . . . ?
B4 B5 B9 B14 0.5(6) . . . . ?
B10 B5 B9 B14 100.5(4) . . . . ?
Ti1 B5 B9 B14 -124.7(4) . . . . ?
Ti2 B5 B9 B14 -50.6(3) . . . . ?
B8 B5 B9 B10 -9.2(10) . . . . ?
B6 B5 B9 B10 90.7(4) . . . . ?
B4 B5 B9 B10 -100.0(4) . . . . ?
Ti1 B5 B9 B10 134.9(2) . . . . ?
Ti2 B5 B9 B10 -151.0(3) . . . . ?
B8 B5 B9 B13 16.5(12) . . . . ?
B6 B5 B9 B13 116.4(4) . . . . ?
B4 B5 B9 B13 -74.3(5) . . . . ?
B10 B5 B9 B13 25.7(3) . . . . ?
Ti1 B5 B9 B13 160.6(3) . . . . ?
Ti2 B5 B9 B13 -125.3(3) . . . . ?
B8 B5 B9 Ti1 -144.1(10) . . . . ?
B6 B5 B9 Ti1 -44.2(3) . . . . ?
B4 B5 B9 Ti1 125.1(3) . . . . ?
B10 B5 B9 Ti1 -134.9(2) . . . . ?
Ti2 B5 B9 Ti1 74.10(9) . . . . ?
B8 B5 B9 Ti2 141.8(10) . . . . ?
B6 B5 B9 Ti2 -118.3(3) . . . . ?
B4 B5 B9 Ti2 51.0(3) . . . . ?
B10 B5 B9 Ti2 151.0(3) . . . . ?
Ti1 B5 B9 Ti2 -74.10(9) . . . . ?
B14 B9 B10 B11 -1.2(4) . . . . ?
B5 B9 B10 B11 118.0(4) . . . . ?
B13 B9 B10 B11 -37.1(3) . . . . ?
Ti1 B9 B10 B11 166.0(3) . . . . ?
Ti2 B9 B10 B11 82.7(4) . . . . ?
B14 B9 B10 B13 36.0(3) . . . . ?
B5 B9 B10 B13 155.1(3) . . . . ?
Ti1 B9 B10 B13 -156.9(3) . . . . ?
Ti2 B9 B10 B13 119.9(4) . . . . ?
B14 B9 B10 B5 -119.1(4) . . . . ?
B13 B9 B10 B5 -155.1(3) . . . . ?
Ti1 B9 B10 B5 48.1(2) . . . . ?
Ti2 B9 B10 B5 -35.2(3) . . . . ?
B9 B10 B11 B13 38.8(3) . . . . ?
B5 B10 B11 B13 98.0(4) . . . . ?
B9 B10 B11 B12 0.3(4) . . . . ?
B13 B10 B11 B12 -38.5(3) . . . . ?
B5 B10 B11 B12 59.4(5) . . . . ?
B10 B11 B12 B13 39.7(3) . . . . ?
B13 B11 B12 B14 -39.1(3) . . . . ?
B10 B11 B12 B14 0.6(4) . . . . ?
B14 B12 B13 B11 136.9(3) . . . . ?
B14 B12 B13 B10 96.9(3) . . . . ?
B11 B12 B13 B10 -40.1(3) . . . . ?
B11 B12 B13 B14 -136.9(3) . . . . ?
B14 B12 B13 B9 35.8(3) . . . . ?
B11 B12 B13 B9 -101.1(3) . . . . ?
B10 B11 B13 B12 -135.8(3) . . . . ?
B12 B11 B13 B10 135.8(3) . . . . ?
B12 B11 B13 B14 39.2(3) . . . . ?
B10 B11 B13 B14 -96.6(3) . . . . ?
B12 B11 B13 B9 98.6(3) . . . . ?
B10 B11 B13 B9 -37.1(3) . . . . ?
B9 B10 B13 B12 -96.4(3) . . . . ?
B11 B10 B13 B12 40.6(3) . . . . ?
B5 B10 B13 B12 -74.5(4) . . . . ?
B9 B10 B13 B11 -137.1(3) . . . . ?
B5 B10 B13 B11 -115.1(4) . . . . ?
B9 B10 B13 B14 -32.7(3) . . . . ?
B11 B10 B13 B14 104.4(3) . . . . ?
B5 B10 B13 B14 -10.7(4) . . . . ?
B11 B10 B13 B9 137.1(3) . . . . ?
B5 B10 B13 B9 22.0(3) . . . . ?
B14 B9 B13 B12 -37.9(3) . . . . ?
B5 B9 B13 B12 75.6(4) . . . . ?
B10 B9 B13 B12 103.2(4) . . . . ?
Ti1 B9 B13 B12 -167.1(7) . . . . ?
Ti2 B9 B13 B12 -13.6(5) . . . . ?
B14 B9 B13 B11 -102.7(3) . . . . ?
B5 B9 B13 B11 10.8(5) . . . . ?
B10 B9 B13 B11 38.4(3) . . . . ?
Ti1 B9 B13 B11 128.1(7) . . . . ?
Ti2 B9 B13 B11 -78.4(4) . . . . ?
B14 B9 B13 B10 -141.1(3) . . . . ?
B5 B9 B13 B10 -27.6(3) . . . . ?
Ti1 B9 B13 B10 89.7(8) . . . . ?
Ti2 B9 B13 B10 -116.8(4) . . . . ?
B5 B9 B13 B14 113.5(4) . . . . ?
B10 B9 B13 B14 141.1(3) . . . . ?
Ti1 B9 B13 B14 -129.2(8) . . . . ?
Ti2 B9 B13 B14 24.3(3) . . . . ?
B5 B9 B14 B12 -74.7(4) . . . . ?
B10 B9 B14 B12 1.5(4) . . . . ?
B13 B9 B14 B12 37.1(3) . . . . ?
Ti1 B9 B14 B12 -163.6(3) . . . . ?
Ti2 B9 B14 B12 -123.8(3) . . . . ?
B5 B9 B14 B13 -111.8(4) . . . . ?
B10 B9 B14 B13 -35.5(3) . . . . ?
Ti1 B9 B14 B13 159.3(4) . . . . ?
Ti2 B9 B14 B13 -160.8(3) . . . . ?
B5 B9 B14 Ti2 49.0(3) . . . . ?
B10 B9 B14 Ti2 125.3(3) . . . . ?
B13 B9 B14 Ti2 160.8(3) . . . . ?
Ti1 B9 B14 Ti2 -39.8(3) . . . . ?
B13 B12 B14 B9 -39.3(3) . . . . ?
B11 B12 B14 B9 -1.3(4) . . . . ?
B11 B12 B14 B13 38.0(3) . . . . ?
B13 B12 B14 Ti2 -115.1(3) . . . . ?
B11 B12 B14 Ti2 -77.1(4) . . . . ?
B12 B13 B14 B9 137.2(3) . . . . ?
B11 B13 B14 B9 97.4(4) . . . . ?
B10 B13 B14 B9 33.5(3) . . . . ?
B11 B13 B14 B12 -39.8(3) . . . . ?
B10 B13 B14 B12 -103.7(4) . . . . ?
B9 B13 B14 B12 -137.2(3) . . . . ?
B12 B13 B14 Ti2 114.6(4) . . . . ?
B11 B13 B14 Ti2 74.8(4) . . . . ?
B10 B13 B14 Ti2 10.9(4) . . . . ?
B9 B13 B14 Ti2 -22.6(3) . . . . ?
Ti2 O1 Ti1 C13 156.34(13) . . . . ?
Ti2 O1 Ti1 C14 148.79(13) . . . . ?
Ti2 O1 Ti1 C12 -169.33(14) . . . . ?
Ti2 O1 Ti1 C11 -148.08(12) . . . . ?
Ti2 O1 Ti1 B5 19.29(14) . . . . ?
Ti2 O1 Ti1 B6 -2.5(2) . . . . ?
Ti2 O1 Ti1 C15 -168.96(16) . . . . ?
Ti2 O1 Ti1 B9 55.97(13) . . . . ?
Ti2 O1 Ti1 B1 -53.48(18) . . . . ?
Ti2 O1 Ti1 S1 -59.09(8) . . . . ?
Ti1 O1 Ti2 C5 130.75(14) . . . . ?
Ti1 O1 Ti2 C1 146.83(15) . . . . ?
Ti1 O1 Ti2 C2 -179.01(14) . . . . ?
Ti1 O1 Ti2 C4 160.55(17) . . . . ?
Ti1 O1 Ti2 C3 -166.22(12) . . . . ?
Ti1 O1 Ti2 B5 -18.67(14) . . . . ?
Ti1 O1 Ti2 B9 -54.35(13) . . . . ?
Ti1 O1 Ti2 B4 -3.1(2) . . . . ?
Ti1 O1 Ti2 B14 -91.26(13) . . . . ?
Ti1 O1 Ti2 S1 56.72(8) . . . . ?
C25 C21 C22 C23 0.8(11) . . . . ?
C26 C21 C22 C23 179.5(9) . . . . ?
Ti3 C21 C22 C23 -64.7(7) . . . . ?
C25 C21 C22 C27 -167.3(10) . . . . ?
C26 C21 C22 C27 11.4(16) . . . . ?
Ti3 C21 C22 C27 127.2(10) . . . . ?
C25 C21 C22 Ti3 65.5(7) . . . . ?
C26 C21 C22 Ti3 -115.8(9) . . . . ?
C21 C22 C23 C24 -0.9(11) . . . . ?
C27 C22 C23 C24 167.3(10) . . . . ?
Ti3 C22 C23 C24 -64.8(7) . . . . ?
C21 C22 C23 C28 -175.0(10) . . . . ?
C27 C22 C23 C28 -6.8(17) . . . . ?
Ti3 C22 C23 C28 121.1(10) . . . . ?
C21 C22 C23 Ti3 63.9(6) . . . . ?
C27 C22 C23 Ti3 -127.9(10) . . . . ?
C22 C23 C24 C25 0.6(12) . . . . ?
C28 C23 C24 C25 174.9(9) . . . . ?
Ti3 C23 C24 C25 -63.4(7) . . . . ?
C22 C23 C24 C29 -171.2(9) . . . . ?
C28 C23 C24 C29 3.1(16) . . . . ?
Ti3 C23 C24 C29 124.7(10) . . . . ?
C22 C23 C24 Ti3 64.1(7) . . . . ?
C28 C23 C24 Ti3 -121.6(10) . . . . ?
C23 C24 C25 C21 -0.1(11) . . . . ?
C29 C24 C25 C21 171.9(9) . . . . ?
Ti3 C24 C25 C21 -63.0(7) . . . . ?
C23 C24 C25 C30 -178.6(9) . . . . ?
C29 C24 C25 C30 -6.6(16) . . . . ?
Ti3 C24 C25 C30 118.5(10) . . . . ?
C23 C24 C25 Ti3 62.9(7) . . . . ?
C29 C24 C25 Ti3 -125.1(9) . . . . ?
C22 C21 C25 C24 -0.4(11) . . . . ?
C26 C21 C25 C24 -179.1(9) . . . . ?
Ti3 C21 C25 C24 64.1(7) . . . . ?
C22 C21 C25 C30 178.2(9) . . . . ?
C26 C21 C25 C30 -0.5(16) . . . . ?
Ti3 C21 C25 C30 -117.3(9) . . . . ?
C22 C21 C25 Ti3 -64.5(7) . . . . ?
C26 C21 C25 Ti3 116.8(10) . . . . ?
C35 C31 C32 C33 -2.7(11) . . . . ?
C36 C31 C32 C33 174.8(8) . . . . ?
Ti4 C31 C32 C33 -64.8(6) . . . . ?
C35 C31 C32 C37 -173.4(9) . . . . ?
C36 C31 C32 C37 4.1(13) . . . . ?
Ti4 C31 C32 C37 124.5(7) . . . . ?
C35 C31 C32 Ti4 62.1(8) . . . . ?
C36 C31 C32 Ti4 -120.5(8) . . . . ?
C31 C32 C33 C34 3.7(10) . . . . ?
C37 C32 C33 C34 174.2(8) . . . . ?
Ti4 C32 C33 C34 -59.5(6) . . . . ?
C31 C32 C33 C38 -171.9(9) . . . . ?
C37 C32 C33 C38 -1.5(15) . . . . ?
Ti4 C32 C33 C38 124.8(10) . . . . ?
C31 C32 C33 Ti4 63.3(6) . . . . ?
C37 C32 C33 Ti4 -126.3(8) . . . . ?
C32 C33 C34 C35 -3.3(12) . . . . ?
C38 C33 C34 C35 172.1(11) . . . . ?
Ti4 C33 C34 C35 -67.3(8) . . . . ?
C32 C33 C34 C39 -179.0(8) . . . . ?
C38 C33 C34 C39 -3.6(16) . . . . ?
Ti4 C33 C34 C39 117.0(9) . . . . ?
C32 C33 C34 Ti4 64.0(7) . . . . ?
C38 C33 C34 Ti4 -120.6(10) . . . . ?
C33 C34 C35 C31 1.7(14) . . . . ?
C39 C34 C35 C31 177.3(9) . . . . ?
Ti4 C34 C35 C31 -70.7(9) . . . . ?
C33 C34 C35 C40 -175.5(12) . . . . ?
C39 C34 C35 C40 0(2) . . . . ?
Ti4 C34 C35 C40 112.0(14) . . . . ?
C33 C34 C35 Ti4 72.5(7) . . . . ?
C39 C34 C35 Ti4 -112.0(9) . . . . ?
C32 C31 C35 C34 0.6(13) . . . . ?
C36 C31 C35 C34 -176.8(8) . . . . ?
Ti4 C31 C35 C34 68.0(9) . . . . ?
C32 C31 C35 C40 178.0(11) . . . . ?
C36 C31 C35 C40 1(2) . . . . ?
Ti4 C31 C35 C40 -114.6(13) . . . . ?
C32 C31 C35 Ti4 -67.4(7) . . . . ?
C36 C31 C35 Ti4 115.2(9) . . . . ?
B21 B15 B16 B20 -97.6(6) . . . . ?
B19 B15 B16 B20 -35.7(6) . . . . ?
Ti4 B15 B16 B20 -152.1(5) . . . . ?
B20 B15 B16 B17 37.0(6) . . . . ?
B21 B15 B16 B17 -60.6(8) . . . . ?
B19 B15 B16 B17 1.2(8) . . . . ?
Ti4 B15 B16 B17 -115.1(6) . . . . ?
B20 B15 B16 S2 103.6(7) . . . . ?
B21 B15 B16 S2 6.0(9) . . . . ?
B19 B15 B16 S2 67.8(8) . . . . ?
Ti4 B15 B16 S2 -48.5(5) . . . . ?
B20 B15 B16 Ti4 152.1(5) . . . . ?
B21 B15 B16 Ti4 54.5(5) . . . . ?
B19 B15 B16 Ti4 116.4(6) . . . . ?
B15 B16 B17 B20 -38.2(6) . . . . ?
S2 B16 B17 B20 -145.4(6) . . . . ?
Ti4 B16 B17 B20 -106.4(7) . . . . ?
B15 B16 B17 B18 -2.0(8) . . . . ?
B20 B16 B17 B18 36.2(6) . . . . ?
S2 B16 B17 B18 -109.2(6) . . . . ?
Ti4 B16 B17 B18 -70.2(7) . . . . ?
B15 B16 B17 S2 107.2(7) . . . . ?
B20 B16 B17 S2 145.4(6) . . . . ?
Ti4 B16 B17 S2 39.0(4) . . . . ?
B20 B17 B18 B19 37.8(6) . . . . ?
B16 B17 B18 B19 2.0(8) . . . . ?
S2 B17 B18 B19 -63.7(7) . . . . ?
B16 B17 B18 B20 -35.8(6) . . . . ?
S2 B17 B18 B20 -101.6(6) . . . . ?
B20 B17 B18 B22 100.3(6) . . . . ?
B16 B17 B18 B22 64.4(8) . . . . ?
S2 B17 B18 B22 -1.3(8) . . . . ?
B20 B18 B19 B21 101.3(7) . . . . ?
B17 B18 B19 B21 64.1(8) . . . . ?
B22 B18 B19 B21 -40.6(6) . . . . ?
B20 B18 B19 B22 141.9(6) . . . . ?
B17 B18 B19 B22 104.7(6) . . . . ?
B17 B18 B19 B20 -37.2(5) . . . . ?
B22 B18 B19 B20 -141.9(6) . . . . ?
B20 B18 B19 B15 35.9(5) . . . . ?
B17 B18 B19 B15 -1.3(8) . . . . ?
B22 B18 B19 B15 -106.0(6) . . . . ?
B16 B15 B19 B18 0.0(8) . . . . ?
B20 B15 B19 B18 -36.5(6) . . . . ?
B21 B15 B19 B18 104.9(7) . . . . ?
Ti4 B15 B19 B18 84.6(7) . . . . ?
B16 B15 B19 B21 -104.9(7) . . . . ?
B20 B15 B19 B21 -141.4(6) . . . . ?
Ti4 B15 B19 B21 -20.4(5) . . . . ?
B16 B15 B19 B22 -69.2(8) . . . . ?
B20 B15 B19 B22 -105.7(7) . . . . ?
B21 B15 B19 B22 35.7(6) . . . . ?
Ti4 B15 B19 B22 15.3(8) . . . . ?
B16 B15 B19 B20 36.5(6) . . . . ?
B21 B15 B19 B20 141.4(6) . . . . ?
Ti4 B15 B19 B20 121.0(6) . . . . ?
B18 B17 B20 B19 -37.1(5) . . . . ?
B16 B17 B20 B19 102.1(7) . . . . ?
S2 B17 B20 B19 69.7(6) . . . . ?
B18 B17 B20 B16 -139.2(7) . . . . ?
S2 B17 B20 B16 -32.4(6) . . . . ?
B16 B17 B20 B18 139.2(7) . . . . ?
S2 B17 B20 B18 106.8(6) . . . . ?
B18 B17 B20 B15 -102.2(6) . . . . ?
B16 B17 B20 B15 37.0(6) . . . . ?
S2 B17 B20 B15 4.6(8) . . . . ?
B18 B19 B20 B17 38.3(5) . . . . ?
B21 B19 B20 B17 -66.3(7) . . . . ?
B22 B19 B20 B17 0.8(8) . . . . ?
B15 B19 B20 B17 -101.7(6) . . . . ?
B18 B19 B20 B16 104.7(7) . . . . ?
B21 B19 B20 B16 0.0(9) . . . . ?
B22 B19 B20 B16 67.2(8) . . . . ?
B15 B19 B20 B16 -35.3(6) . . . . ?
B21 B19 B20 B18 -104.6(7) . . . . ?
B22 B19 B20 B18 -37.5(5) . . . . ?
B15 B19 B20 B18 -140.0(6) . . . . ?
B18 B19 B20 B15 140.0(6) . . . . ?
B21 B19 B20 B15 35.4(6) . . . . ?
B22 B19 B20 B15 102.5(6) . . . . ?
B15 B16 B20 B17 137.7(7) . . . . ?
S2 B16 B20 B17 32.8(6) . . . . ?
Ti4 B16 B20 B17 109.6(6) . . . . ?
B15 B16 B20 B19 36.8(6) . . . . ?
B17 B16 B20 B19 -100.9(7) . . . . ?
S2 B16 B20 B19 -68.1(8) . . . . ?
Ti4 B16 B20 B19 8.7(9) . . . . ?
B15 B16 B20 B18 99.6(7) . . . . ?
B17 B16 B20 B18 -38.1(6) . . . . ?
S2 B16 B20 B18 -5.3(9) . . . . ?
Ti4 B16 B20 B18 71.5(8) . . . . ?
B17 B16 B20 B15 -137.7(7) . . . . ?
S2 B16 B20 B15 -104.9(7) . . . . ?
Ti4 B16 B20 B15 -28.1(5) . . . . ?
B19 B18 B20 B17 -137.7(6) . . . . ?
B22 B18 B20 B17 -103.8(6) . . . . ?
B17 B18 B20 B19 137.7(6) . . . . ?
B22 B18 B20 B19 33.9(5) . . . . ?
B19 B18 B20 B16 -99.1(7) . . . . ?
B17 B18 B20 B16 38.7(7) . . . . ?
B22 B18 B20 B16 -65.1(8) . . . . ?
B19 B18 B20 B15 -36.7(6) . . . . ?
B17 B18 B20 B15 101.0(6) . . . . ?
B22 B18 B20 B15 -2.8(8) . . . . ?
B16 B15 B20 B17 -39.0(6) . . . . ?
B21 B15 B20 B17 67.2(7) . . . . ?
B19 B15 B20 B17 100.7(7) . . . . ?
Ti4 B15 B20 B17 -2.9(9) . . . . ?
B16 B15 B20 B19 -139.7(7) . . . . ?
B21 B15 B20 B19 -33.4(6) . . . . ?
Ti4 B15 B20 B19 -103.6(7) . . . . ?
B21 B15 B20 B16 106.3(7) . . . . ?
B19 B15 B20 B16 139.7(7) . . . . ?
Ti4 B15 B20 B16 36.1(7) . . . . ?
B16 B15 B20 B18 -104.2(7) . . . . ?
B21 B15 B20 B18 2.1(8) . . . . ?
B19 B15 B20 B18 35.5(6) . . . . ?
Ti4 B15 B20 B18 -68.1(8) . . . . ?
B18 B19 B21 B25 152(2) . . . . ?
B22 B19 B21 B25 111(2) . . . . ?
B20 B19 B21 B25 -142(2) . . . . ?
B15 B19 B21 B25 -107(2) . . . . ?
B18 B19 B21 B15 -100.5(7) . . . . ?
B22 B19 B21 B15 -142.2(6) . . . . ?
B20 B19 B21 B15 -34.9(6) . . . . ?
B18 B19 B21 B22 41.7(6) . . . . ?
B20 B19 B21 B22 107.3(7) . . . . ?
B15 B19 B21 B22 142.2(6) . . . . ?
B18 B19 B21 B24 156.5(6) . . . . ?
B22 B19 B21 B24 114.8(7) . . . . ?
B20 B19 B21 B24 -137.9(6) . . . . ?
B15 B19 B21 B24 -103.0(6) . . . . ?
B18 B19 B21 Ti4 -76.8(8) . . . . ?
B22 B19 B21 Ti4 -118.5(7) . . . . ?
B20 B19 B21 Ti4 -11.2(9) . . . . ?
B15 B19 B21 Ti4 23.7(6) . . . . ?
B18 B19 B21 Ti3 13.3(9) . . . . ?
B22 B19 B21 Ti3 -28.4(6) . . . . ?
B20 B19 B21 Ti3 79.0(8) . . . . ?
B15 B19 B21 Ti3 113.8(6) . . . . ?
B16 B15 B21 B25 -103.3(8) . . . . ?
B20 B15 B21 B25 -167.9(7) . . . . ?
B19 B15 B21 B25 158.2(8) . . . . ?
Ti4 B15 B21 B25 -41.6(6) . . . . ?
B16 B15 B21 B19 98.6(7) . . . . ?
B20 B15 B21 B19 34.0(6) . . . . ?
Ti4 B15 B21 B19 160.2(5) . . . . ?
B16 B15 B21 B22 64.1(8) . . . . ?
B20 B15 B21 B22 -0.5(8) . . . . ?
B19 B15 B21 B22 -34.5(6) . . . . ?
Ti4 B15 B21 B22 125.7(6) . . . . ?
B16 B15 B21 B24 -165.9(6) . . . . ?
B20 B15 B21 B24 129.5(6) . . . . ?
B19 B15 B21 B24 95.5(6) . . . . ?
Ti4 B15 B21 B24 -104.2(5) . . . . ?
B16 B15 B21 Ti4 -61.6(6) . . . . ?
B20 B15 B21 Ti4 -126.3(5) . . . . ?
B19 B15 B21 Ti4 -160.2(5) . . . . ?
B16 B15 B21 Ti3 -16.6(8) . . . . ?
B20 B15 B21 Ti3 -81.2(7) . . . . ?
B19 B15 B21 Ti3 -115.2(6) . . . . ?
Ti4 B15 B21 Ti3 45.1(4) . . . . ?
B18 B19 B22 B21 -136.7(6) . . . . ?
B20 B19 B22 B21 -100.6(6) . . . . ?
B15 B19 B22 B21 -35.3(6) . . . . ?
B21 B19 B22 B18 136.7(6) . . . . ?
B20 B19 B22 B18 36.2(5) . . . . ?
B15 B19 B22 B18 101.4(6) . . . . ?
B18 B19 B22 Ti3 -110.0(6) . . . . ?
B21 B19 B22 Ti3 26.7(5) . . . . ?
B20 B19 B22 Ti3 -73.9(7) . . . . ?
B15 B19 B22 Ti3 -8.6(8) . . . . ?
B25 B21 B22 B19 -157.9(8) . . . . ?
B15 B21 B22 B19 35.2(6) . . . . ?
B24 B21 B22 B19 -89.2(7) . . . . ?
Ti4 B21 B22 B19 115.8(7) . . . . ?
Ti3 B21 B22 B19 155.8(5) . . . . ?
B25 B21 B22 B18 165.8(7) . . . . ?
B19 B21 B22 B18 -36.3(5) . . . . ?
B15 B21 B22 B18 -1.1(7) . . . . ?
B24 B21 B22 B18 -125.5(7) . . . . ?
Ti4 B21 B22 B18 79.5(8) . . . . ?
Ti3 B21 B22 B18 119.5(5) . . . . ?
B25 B21 B22 Ti3 46.3(6) . . . . ?
B19 B21 B22 Ti3 -155.8(5) . . . . ?
B15 B21 B22 Ti3 -120.5(6) . . . . ?
B24 B21 B22 Ti3 115.1(6) . . . . ?
Ti4 B21 B22 Ti3 -40.0(6) . . . . ?
B20 B18 B22 B19 -34.7(5) . . . . ?
B17 B18 B22 B19 -97.9(6) . . . . ?
B19 B18 B22 B21 37.0(5) . . . . ?
B20 B18 B22 B21 2.3(7) . . . . ?
B17 B18 B22 B21 -60.9(7) . . . . ?
B19 B18 B22 Ti3 109.8(6) . . . . ?
B20 B18 B22 Ti3 75.1(7) . . . . ?
B17 B18 B22 Ti3 11.9(8) . . . . ?
B28 B23 B24 B25 -39.6(6) . . . . ?
B27 B23 B24 B25 -0.3(9) . . . . ?
B27 B23 B24 B28 39.3(6) . . . . ?
B28 B23 B24 B21 -99.8(8) . . . . ?
B27 B23 B24 B21 -60.5(9) . . . . ?
B19 B21 B25 B26 -94(2) . . . . ?
B15 B21 B25 B26 169.9(7) . . . . ?
B22 B21 B25 B26 4.4(11) . . . . ?
B24 B21 B25 B26 -98.8(8) . . . . ?
Ti4 B21 B25 B26 126.8(7) . . . . ?
Ti3 B21 B25 B26 51.1(6) . . . . ?
B19 B21 B25 B24 5(2) . . . . ?
B15 B21 B25 B24 -91.3(8) . . . . ?
B22 B21 B25 B24 103.3(8) . . . . ?
Ti4 B21 B25 B24 -134.3(5) . . . . ?
Ti3 B21 B25 B24 150.0(5) . . . . ?
B19 B21 B25 B28 -20(3) . . . . ?
B15 B21 B25 B28 -116.0(8) . . . . ?
B22 B21 B25 B28 78.5(10) . . . . ?
B24 B21 B25 B28 -24.7(7) . . . . ?
Ti4 B21 B25 B28 -159.1(7) . . . . ?
Ti3 B21 B25 B28 125.2(7) . . . . ?
B19 B21 B25 Ti4 139(2) . . . . ?
B15 B21 B25 Ti4 43.1(6) . . . . ?
B22 B21 B25 Ti4 -122.4(7) . . . . ?
B24 B21 B25 Ti4 134.3(5) . . . . ?
Ti3 B21 B25 Ti4 -75.70(19) . . . . ?
B19 B21 B25 Ti3 -145(2) . . . . ?
B15 B21 B25 Ti3 118.8(7) . . . . ?
B22 B21 B25 Ti3 -46.7(6) . . . . ?
B24 B21 B25 Ti3 -150.0(5) . . . . ?
Ti4 B21 B25 Ti3 75.70(19) . . . . ?
B23 B24 B25 B21 -117.3(7) . . . . ?
B28 B24 B25 B21 -155.4(7) . . . . ?
B23 B24 B25 B26 0.5(9) . . . . ?
B28 B24 B25 B26 -37.6(6) . . . . ?
B21 B24 B25 B26 117.8(7) . . . . ?
B23 B24 B25 B28 38.1(6) . . . . ?
B21 B24 B25 B28 155.4(7) . . . . ?
B23 B24 B25 Ti4 -166.6(5) . . . . ?
B28 B24 B25 Ti4 155.3(6) . . . . ?
B21 B24 B25 Ti4 -49.3(5) . . . . ?
B23 B24 B25 Ti3 -79.5(8) . . . . ?
B28 B24 B25 Ti3 -117.7(7) . . . . ?
B21 B24 B25 Ti3 37.7(6) . . . . ?
B21 B25 B26 B27 73.9(9) . . . . ?
B24 B25 B26 B27 -0.5(9) . . . . ?
B28 B25 B26 B27 -37.1(6) . . . . ?
Ti4 B25 B26 B27 164.2(6) . . . . ?
Ti3 B25 B26 B27 125.4(6) . . . . ?
B21 B25 B26 B28 111.0(8) . . . . ?
B24 B25 B26 B28 36.6(6) . . . . ?
Ti4 B25 B26 B28 -158.7(7) . . . . ?
Ti3 B25 B26 B28 162.5(5) . . . . ?
B21 B25 B26 Ti3 -51.6(6) . . . . ?
B24 B25 B26 Ti3 -125.9(6) . . . . ?
B28 B25 B26 Ti3 -162.5(5) . . . . ?
Ti4 B25 B26 Ti3 38.8(6) . . . . ?
B25 B26 B27 B28 39.2(6) . . . . ?
Ti3 B26 B27 B28 117.3(8) . . . . ?
B25 B26 B27 B23 0.3(9) . . . . ?
B28 B26 B27 B23 -39.0(7) . . . . ?
Ti3 B26 B27 B23 78.4(9) . . . . ?
B24 B23 B27 B28 -40.4(6) . . . . ?
B28 B23 B27 B26 40.5(7) . . . . ?
B24 B23 B27 B26 0.0(9) . . . . ?
B26 B27 B28 B23 -136.8(7) . . . . ?
B26 B27 B28 B24 -96.1(7) . . . . ?
B23 B27 B28 B24 40.8(6) . . . . ?
B23 B27 B28 B26 136.8(7) . . . . ?
B26 B27 B28 B25 -35.7(6) . . . . ?
B23 B27 B28 B25 101.2(7) . . . . ?
B24 B23 B28 B27 134.0(7) . . . . ?
B27 B23 B28 B24 -134.0(7) . . . . ?
B24 B23 B28 B26 95.8(7) . . . . ?
B27 B23 B28 B26 -38.2(6) . . . . ?
B24 B23 B28 B25 36.9(6) . . . . ?
B27 B23 B28 B25 -97.1(7) . . . . ?
B25 B24 B28 B27 95.6(7) . . . . ?
B23 B24 B28 B27 -41.6(6) . . . . ?
B21 B24 B28 B27 73.8(8) . . . . ?
B25 B24 B28 B23 137.3(7) . . . . ?
B21 B24 B28 B23 115.4(7) . . . . ?
B25 B24 B28 B26 34.1(6) . . . . ?
B23 B24 B28 B26 -103.2(7) . . . . ?
B21 B24 B28 B26 12.2(8) . . . . ?
B23 B24 B28 B25 -137.3(7) . . . . ?
B21 B24 B28 B25 -21.9(6) . . . . ?
B25 B26 B28 B27 -137.0(7) . . . . ?
Ti3 B26 B28 B27 -115.4(8) . . . . ?
B25 B26 B28 B23 -97.6(7) . . . . ?
B27 B26 B28 B23 39.4(7) . . . . ?
Ti3 B26 B28 B23 -76.1(8) . . . . ?
B25 B26 B28 B24 -35.0(6) . . . . ?
B27 B26 B28 B24 102.0(7) . . . . ?
Ti3 B26 B28 B24 -13.5(9) . . . . ?
B27 B26 B28 B25 137.0(7) . . . . ?
Ti3 B26 B28 B25 21.5(6) . . . . ?
B21 B25 B28 B27 -75.3(9) . . . . ?
B26 B25 B28 B27 37.1(6) . . . . ?
B24 B25 B28 B27 -101.9(7) . . . . ?
Ti4 B25 B28 B27 169.6(13) . . . . ?
Ti3 B25 B28 B27 15.7(9) . . . . ?
B21 B25 B28 B23 -11.1(10) . . . . ?
B26 B25 B28 B23 101.3(7) . . . . ?
B24 B25 B28 B23 -37.8(6) . . . . ?
Ti4 B25 B28 B23 -126.2(14) . . . . ?
Ti3 B25 B28 B23 79.8(8) . . . . ?
B21 B25 B28 B24 26.6(7) . . . . ?
B26 B25 B28 B24 139.0(7) . . . . ?
Ti4 B25 B28 B24 -88.5(15) . . . . ?
Ti3 B25 B28 B24 117.6(7) . . . . ?
B21 B25 B28 B26 -112.4(8) . . . . ?
B24 B25 B28 B26 -139.0(7) . . . . ?
Ti4 B25 B28 B26 132.5(15) . . . . ?
Ti3 B25 B28 B26 -21.4(6) . . . . ?
C25' C21' C22' C23' 4.0(14) . . . . ?
C26' C21' C22' C23' 171.5(13) . . . . ?
Ti3 C21' C22' C23' -61.2(9) . . . . ?
C25' C21' C22' C27' -170.4(12) . . . . ?
C26' C21' C22' C27' -3(2) . . . . ?
Ti3 C21' C22' C27' 124.5(11) . . . . ?
C25' C21' C22' Ti3 65.1(9) . . . . ?
C26' C21' C22' Ti3 -127.4(14) . . . . ?
C21' C22' C23' C24' -3.9(14) . . . . ?
C27' C22' C23' C24' 170.0(12) . . . . ?
Ti3 C22' C23' C24' -66.0(9) . . . . ?
C21' C22' C23' C28' -178.9(11) . . . . ?
C27' C22' C23' C28' -5(2) . . . . ?
Ti3 C22' C23' C28' 119.0(12) . . . . ?
C21' C22' C23' Ti3 62.1(8) . . . . ?
C27' C22' C23' Ti3 -123.9(13) . . . . ?
C22' C23' C24' C25' 2.3(15) . . . . ?
C28' C23' C24' C25' 176.9(13) . . . . ?
Ti3 C23' C24' C25' -67.4(10) . . . . ?
C22' C23' C24' C29' -176.0(12) . . . . ?
C28' C23' C24' C29' -1(2) . . . . ?
Ti3 C23' C24' C29' 114.3(13) . . . . ?
C22' C23' C24' Ti3 69.7(9) . . . . ?
C28' C23' C24' Ti3 -115.7(13) . . . . ?
C22' C21' C25' C24' -2.5(15) . . . . ?
C26' C21' C25' C24' -170.8(12) . . . . ?
Ti3 C21' C25' C24' 65.1(10) . . . . ?
C22' C21' C25' C30' 174.1(13) . . . . ?
C26' C21' C25' C30' 6(2) . . . . ?
Ti3 C21' C25' C30' -118.3(15) . . . . ?
C22' C21' C25' Ti3 -67.6(9) . . . . ?
C26' C21' C25' Ti3 124.1(12) . . . . ?
C23' C24' C25' C21' 0.1(16) . . . . ?
C29' C24' C25' C21' 178.3(13) . . . . ?
Ti3 C24' C25' C21' -67.4(10) . . . . ?
C23' C24' C25' C30' -176.8(12) . . . . ?
C29' C24' C25' C30' 1(2) . . . . ?
Ti3 C24' C25' C30' 115.7(12) . . . . ?
C23' C24' C25' Ti3 67.5(9) . . . . ?
C29' C24' C25' Ti3 -114.3(14) . . . . ?
C35' C31' C32' C33' 0.4(17) . . . . ?
C36' C31' C32' C33' 179.0(14) . . . . ?
Ti4 C31' C32' C33' -64.8(9) . . . . ?
C35' C31' C32' C37' -177.5(10) . . . . ?
C36' C31' C32' C37' 1(2) . . . . ?
Ti4 C31' C32' C37' 117.3(12) . . . . ?
C35' C31' C32' Ti4 65.2(11) . . . . ?
C36' C31' C32' Ti4 -116.2(16) . . . . ?
C31' C32' C33' C34' -0.8(15) . . . . ?
C37' C32' C33' C34' 177.0(10) . . . . ?
Ti4 C32' C33' C34' -67.7(9) . . . . ?
C31' C32' C33' C38' -165.3(13) . . . . ?
C37' C32' C33' C38' 13(2) . . . . ?
Ti4 C32' C33' C38' 127.8(13) . . . . ?
C31' C32' C33' Ti4 66.9(10) . . . . ?
C37' C32' C33' Ti4 -115.3(11) . . . . ?
C32' C33' C34' C35' 0.9(13) . . . . ?
C38' C33' C34' C35' 165.4(11) . . . . ?
Ti4 C33' C34' C35' -63.4(7) . . . . ?
C32' C33' C34' C39' -174.4(10) . . . . ?
C38' C33' C34' C39' -10(2) . . . . ?
Ti4 C33' C34' C39' 121.3(11) . . . . ?
C32' C33' C34' Ti4 64.2(8) . . . . ?
C38' C33' C34' Ti4 -131.2(14) . . . . ?
C32' C31' C35' C34' 0.1(15) . . . . ?
C36' C31' C35' C34' -178.5(14) . . . . ?
Ti4 C31' C35' C34' 61.3(7) . . . . ?
C32' C31' C35' C40' 173.2(10) . . . . ?
C36' C31' C35' C40' -5(2) . . . . ?
Ti4 C31' C35' C40' -125.7(10) . . . . ?
C32' C31' C35' Ti4 -61.2(11) . . . . ?
C36' C31' C35' Ti4 120.2(16) . . . . ?
C33' C34' C35' C31' -0.6(13) . . . . ?
C39' C34' C35' C31' 174.8(12) . . . . ?
Ti4 C34' C35' C31' -60.5(9) . . . . ?
C33' C34' C35' C40' -173.7(10) . . . . ?
C39' C34' C35' C40' 1.6(16) . . . . ?
Ti4 C34' C35' C40' 126.4(9) . . . . ?
C33' C34' C35' Ti4 59.9(8) . . . . ?
C39' C34' C35' Ti4 -124.8(10) . . . . ?
B22' B15' B16' B20' -96.6(8) . . . . ?
B19' B15' B16' B20' -33.6(7) . . . . ?
Ti3 B15' B16' B20' -151.9(6) . . . . ?
B22' B15' B16' B17' -59.0(10) . . . . ?
B20' B15' B16' B17' 37.6(7) . . . . ?
B19' B15' B16' B17' 4.1(10) . . . . ?
Ti3 B15' B16' B17' -114.3(7) . . . . ?
B22' B15' B16' S2' 6.5(10) . . . . ?
B20' B15' B16' S2' 103.1(8) . . . . ?
B19' B15' B16' S2' 69.5(8) . . . . ?
Ti3 B15' B16' S2' -48.8(5) . . . . ?
B22' B15' B16' Ti3 55.3(6) . . . . ?
B20' B15' B16' Ti3 151.9(6) . . . . ?
B19' B15' B16' Ti3 118.4(6) . . . . ?
B15' B16' B17' B20' -39.3(7) . . . . ?
S2' B16' B17' B20' -146.0(7) . . . . ?
Ti3 B16' B17' B20' -107.8(8) . . . . ?
B15' B16' B17' B18' -3.8(10) . . . . ?
B20' B16' B17' B18' 35.5(7) . . . . ?
S2' B16' B17' B18' -110.5(8) . . . . ?
Ti3 B16' B17' B18' -72.3(9) . . . . ?
B15' B16' B17' S2' 106.7(7) . . . . ?
B20' B16' B17' S2' 146.0(7) . . . . ?
Ti3 B16' B17' S2' 38.2(6) . . . . ?
B20' B17' B18' B19' 37.3(7) . . . . ?
B16' B17' B18' B19' 1.8(10) . . . . ?
S2' B17' B18' B19' -67.8(9) . . . . ?
B16' B17' B18' B20' -35.5(7) . . . . ?
S2' B17' B18' B20' -105.1(8) . . . . ?
B20' B17' B18' B21' 98.3(8) . . . . ?
B16' B17' B18' B21' 62.9(9) . . . . ?
S2' B17' B18' B21' -6.8(10) . . . . ?
B17' B18' B19' B20' -37.4(7) . . . . ?
B21' B18' B19' B20' -143.4(8) . . . . ?
B20' B18' B19' B22' 102.2(9) . . . . ?
B17' B18' B19' B22' 64.7(9) . . . . ?
B21' B18' B19' B22' -41.2(7) . . . . ?
B20' B18' B19' B21' 143.4(8) . . . . ?
B17' B18' B19' B21' 105.9(8) . . . . ?
B20' B18' B19' B15' 38.2(7) . . . . ?
B17' B18' B19' B15' 0.7(10) . . . . ?
B21' B18' B19' B15' -105.2(8) . . . . ?
B16' B15' B19' B20' 35.4(7) . . . . ?
B22' B15' B19' B20' 143.9(8) . . . . ?
Ti3 B15' B19' B20' 119.9(8) . . . . ?
B16' B15' B19' B18' -3.1(10) . . . . ?
B22' B15' B19' B18' 105.4(8) . . . . ?
B20' B15' B19' B18' -38.4(7) . . . . ?
Ti3 B15' B19' B18' 81.5(8) . . . . ?
B16' B15' B19' B22' -108.5(8) . . . . ?
B20' B15' B19' B22' -143.9(8) . . . . ?
Ti3 B15' B19' B22' -24.0(6) . . . . ?
B16' B15' B19' B21' -74.4(9) . . . . ?
B22' B15' B19' B21' 34.2(7) . . . . ?
B20' B15' B19' B21' -109.7(8) . . . . ?
Ti3 B15' B19' B21' 10.2(10) . . . . ?
B18' B19' B20' B17' 39.6(7) . . . . ?
B22' B19' B20' B17' -66.8(9) . . . . ?
B21' B19' B20' B17' 2.1(11) . . . . ?
B15' B19' B20' B17' -99.4(8) . . . . ?
B22' B19' B20' B18' -106.4(8) . . . . ?
B21' B19' B20' B18' -37.6(8) . . . . ?
B15' B19' B20' B18' -139.1(8) . . . . ?
B18' B19' B20' B16' 105.0(9) . . . . ?
B22' B19' B20' B16' -1.4(10) . . . . ?
B21' B19' B20' B16' 67.5(10) . . . . ?
B15' B19' B20' B16' -34.0(7) . . . . ?
B18' B19' B20' B15' 139.1(8) . . . . ?
B22' B19' B20' B15' 32.6(7) . . . . ?
B21' B19' B20' B15' 101.5(8) . . . . ?
B18' B17' B20' B19' -38.8(7) . . . . ?
B16' B17' B20' B19' 101.9(8) . . . . ?
S2' B17' B20' B19' 68.2(9) . . . . ?
B16' B17' B20' B18' 140.6(8) . . . . ?
S2' B17' B20' B18' 106.9(9) . . . . ?
B18' B17' B20' B16' -140.6(8) . . . . ?
S2' B17' B20' B16' -33.7(7) . . . . ?
B18' B17' B20' B15' -103.9(8) . . . . ?
B16' B17' B20' B15' 36.7(7) . . . . ?
S2' B17' B20' B15' 3.0(10) . . . . ?
B17' B18' B20' B19' 136.4(8) . . . . ?
B21' B18' B20' B19' 32.1(7) . . . . ?
B19' B18' B20' B17' -136.4(8) . . . . ?
B21' B18' B20' B17' -104.2(9) . . . . ?
B19' B18' B20' B16' -99.3(8) . . . . ?
B17' B18' B20' B16' 37.0(8) . . . . ?
B21' B18' B20' B16' -67.2(10) . . . . ?
B19' B18' B20' B15' -37.9(7) . . . . ?
B17' B18' B20' B15' 98.5(8) . . . . ?
B21' B18' B20' B15' -5.8(10) . . . . ?
B15' B16' B20' B19' 36.0(7) . . . . ?
B17' B16' B20' B19' -100.9(8) . . . . ?
S2' B16' B20' B19' -69.1(9) . . . . ?
Ti3 B16' B20' B19' 7.4(10) . . . . ?
B15' B16' B20' B17' 136.9(8) . . . . ?
S2' B16' B20' B17' 31.8(7) . . . . ?
Ti3 B16' B20' B17' 108.3(8) . . . . ?
B15' B16' B20' B18' 100.0(8) . . . . ?
B17' B16' B20' B18' -36.9(8) . . . . ?
S2' B16' B20' B18' -5.2(10) . . . . ?
Ti3 B16' B20' B18' 71.4(9) . . . . ?
B17' B16' B20' B15' -136.9(8) . . . . ?
S2' B16' B20' B15' -105.1(8) . . . . ?
Ti3 B16' B20' B15' -28.6(6) . . . . ?
B16' B15' B20' B19' -140.8(8) . . . . ?
B22' B15' B20' B19' -31.9(7) . . . . ?
Ti3 B15' B20' B19' -104.3(8) . . . . ?
B16' B15' B20' B17' -38.9(8) . . . . ?
B22' B15' B20' B17' 70.1(9) . . . . ?
B19' B15' B20' B17' 101.9(8) . . . . ?
Ti3 B15' B20' B17' -2.3(11) . . . . ?
B16' B15' B20' B18' -103.9(9) . . . . ?
B22' B15' B20' B18' 5.1(10) . . . . ?
B19' B15' B20' B18' 36.9(7) . . . . ?
Ti3 B15' B20' B18' -67.3(10) . . . . ?
B22' B15' B20' B16' 108.9(8) . . . . ?
B19' B15' B20' B16' 140.8(8) . . . . ?
Ti3 B15' B20' B16' 36.5(8) . . . . ?
B20' B19' B21' B22' -100.8(9) . . . . ?
B18' B19' B21' B22' -137.1(8) . . . . ?
B15' B19' B21' B22' -32.8(7) . . . . ?
B20' B19' B21' B18' 36.3(8) . . . . ?
B22' B19' B21' B18' 137.1(8) . . . . ?
B15' B19' B21' B18' 104.3(8) . . . . ?
B20' B19' B21' Ti4 -73.4(9) . . . . ?
B18' B19' B21' Ti4 -109.6(8) . . . . ?
B22' B19' B21' Ti4 27.5(6) . . . . ?
B15' B19' B21' Ti4 -5.3(10) . . . . ?
B16' B15' B22' B23' -103.0(10) . . . . ?
B20' B15' B22' B23' -168.2(8) . . . . ?
B19' B15' B22' B23' 160.8(10) . . . . ?
Ti3 B15' B22' B23' -41.8(7) . . . . ?
B16' B15' B22' B19' 96.2(8) . . . . ?
B20' B15' B22' B19' 31.0(7) . . . . ?
Ti3 B15' B22' B19' 157.5(6) . . . . ?
B16' B15' B22' B21' 62.9(10) . . . . ?
B20' B15' B22' B21' -2.3(10) . . . . ?
B19' B15' B22' B21' -33.3(7) . . . . ?
Ti3 B15' B22' B21' 124.2(7) . . . . ?
B16' B15' B22' B24' -168.4(8) . . . . ?
B20' B15' B22' B24' 126.4(8) . . . . ?
B19' B15' B22' B24' 95.5(8) . . . . ?
Ti3 B15' B22' B24' -107.1(7) . . . . ?
B16' B15' B22' Ti3 -61.3(7) . . . . ?
B20' B15' B22' Ti3 -126.5(7) . . . . ?
B19' B15' B22' Ti3 -157.5(6) . . . . ?
B16' B15' B22' Ti4 -19.7(11) . . . . ?
B20' B15' B22' Ti4 -84.9(8) . . . . ?
B19' B15' B22' Ti4 -115.9(8) . . . . ?
Ti3 B15' B22' Ti4 41.6(5) . . . . ?
B20' B19' B22' B23' -152(3) . . . . ?
B18' B19' B22' B23' 140(3) . . . . ?
B21' B19' B22' B23' 98(3) . . . . ?
B15' B19' B22' B23' -118(3) . . . . ?
B20' B19' B22' B15' -33.7(7) . . . . ?
B18' B19' B22' B15' -101.4(8) . . . . ?
B21' B19' B22' B15' -144.0(7) . . . . ?
B20' B19' B22' B21' 110.3(8) . . . . ?
B18' B19' B22' B21' 42.6(8) . . . . ?
B15' B19' B22' B21' 144.0(7) . . . . ?
B20' B19' B22' B24' -140.3(8) . . . . ?
B18' B19' B22' B24' 152.0(8) . . . . ?
B21' B19' B22' B24' 109.4(8) . . . . ?
B15' B19' B22' B24' -106.6(8) . . . . ?
B20' B19' B22' Ti3 -6.5(11) . . . . ?
B18' B19' B22' Ti3 -74.3(10) . . . . ?
B21' B19' B22' Ti3 -116.8(8) . . . . ?
B15' B19' B22' Ti3 27.2(7) . . . . ?
B20' B19' B22' Ti4 80.9(9) . . . . ?
B18' B19' B22' Ti4 13.1(11) . . . . ?
B21' B19' B22' Ti4 -29.4(7) . . . . ?
B15' B19' B22' Ti4 114.6(8) . . . . ?
B19' B21' B22' B23' -159.1(10) . . . . ?
B18' B21' B22' B23' 165.4(8) . . . . ?
Ti4 B21' B22' B23' 45.8(7) . . . . ?
B19' B21' B22' B15' 34.4(7) . . . . ?
B18' B21' B22' B15' -1.1(10) . . . . ?
Ti4 B21' B22' B15' -120.7(7) . . . . ?
B18' B21' B22' B19' -35.4(6) . . . . ?
Ti4 B21' B22' B19' -155.1(6) . . . . ?
B19' B21' B22' B24' -93.0(8) . . . . ?
B18' B21' B22' B24' -128.4(8) . . . . ?
Ti4 B21' B22' B24' 111.9(7) . . . . ?
B19' B21' B22' Ti3 116.4(9) . . . . ?
B18' B21' B22' Ti3 80.9(9) . . . . ?
Ti4 B21' B22' Ti3 -38.7(6) . . . . ?
B19' B21' B22' Ti4 155.1(6) . . . . ?
B18' B21' B22' Ti4 119.6(6) . . . . ?
B15' B22' B23' B27' 165.8(9) . . . . ?
B19' B22' B23' B27' -86(3) . . . . ?
B21' B22' B23' B27' 1.0(14) . . . . ?
B24' B22' B23' B27' -99.3(10) . . . . ?
Ti3 B22' B23' B27' 123.0(9) . . . . ?
Ti4 B22' B23' B27' 49.0(8) . . . . ?
B15' B22' B23' B24' -94.9(10) . . . . ?
B19' B22' B23' B24' 13(3) . . . . ?
B21' B22' B23' B24' 100.3(9) . . . . ?
Ti3 B22' B23' B24' -137.6(6) . . . . ?
Ti4 B22' B23' B24' 148.3(6) . . . . ?
B15' B22' B23' B28' -119.0(10) . . . . ?
B19' B22' B23' B28' -11(3) . . . . ?
B21' B22' B23' B28' 76.2(11) . . . . ?
B24' B22' B23' B28' -24.1(8) . . . . ?
Ti3 B22' B23' B28' -161.7(8) . . . . ?
Ti4 B22' B23' B28' 124.2(8) . . . . ?
B15' B22' B23' Ti3 42.7(8) . . . . ?
B19' B22' B23' Ti3 151(3) . . . . ?
B21' B22' B23' Ti3 -122.0(8) . . . . ?
B24' B22' B23' Ti3 137.6(6) . . . . ?
Ti4 B22' B23' Ti3 -74.1(2) . . . . ?
B15' B22' B23' Ti4 116.8(8) . . . . ?
B19' B22' B23' Ti4 -135(3) . . . . ?
B21' B22' B23' Ti4 -48.0(7) . . . . ?
B24' B22' B23' Ti4 -148.3(6) . . . . ?
Ti3 B22' B23' Ti4 74.1(2) . . . . ?
B27' B23' B24' B25' 0.0(12) . . . . ?
B22' B23' B24' B25' -120.1(9) . . . . ?
B28' B23' B24' B25' 36.5(7) . . . . ?
Ti3 B23' B24' B25' -165.3(7) . . . . ?
Ti4 B23' B24' B25' -78.6(10) . . . . ?
B27' B23' B24' B28' -36.5(9) . . . . ?
B22' B23' B24' B28' -156.6(8) . . . . ?
Ti3 B23' B24' B28' 158.2(8) . . . . ?
Ti4 B23' B24' B28' -115.1(9) . . . . ?
B27' B23' B24' B22' 120.1(10) . . . . ?
B28' B23' B24' B22' 156.6(8) . . . . ?
Ti3 B23' B24' B22' -45.2(7) . . . . ?
Ti4 B23' B24' B22' 41.5(7) . . . . ?
B15' B22' B24' B23' 118.7(9) . . . . ?
B19' B22' B24' B23' -175.8(9) . . . . ?
B21' B22' B24' B23' -113.1(9) . . . . ?
Ti3 B22' B24' B23' 42.2(6) . . . . ?
Ti4 B22' B24' B23' -32.6(6) . . . . ?
B23' B22' B24' B25' 88.0(9) . . . . ?
B15' B22' B24' B25' -153.3(8) . . . . ?
B19' B22' B24' B25' -87.8(10) . . . . ?
B21' B22' B24' B25' -25.2(12) . . . . ?
Ti3 B22' B24' B25' 130.2(8) . . . . ?
Ti4 B22' B24' B25' 55.3(11) . . . . ?
B23' B22' B24' B28' 22.3(8) . . . . ?
B15' B22' B24' B28' 141.0(8) . . . . ?
B19' B22' B24' B28' -153.5(8) . . . . ?
B21' B22' B24' B28' -90.9(9) . . . . ?
Ti3 B22' B24' B28' 64.5(9) . . . . ?
Ti4 B22' B24' B28' -10.4(11) . . . . ?
B23' B24' B25' B28' -38.0(7) . . . . ?
B22' B24' B25' B28' -98.3(9) . . . . ?
B23' B24' B25' B26' 1.1(11) . . . . ?
B28' B24' B25' B26' 39.1(8) . . . . ?
B22' B24' B25' B26' -59.2(11) . . . . ?
B24' B25' B26' B28' -40.3(8) . . . . ?
B28' B25' B26' B27' 38.4(8) . . . . ?
B24' B25' B26' B27' -1.8(12) . . . . ?
B22' B23' B27' B26' 72.8(12) . . . . ?
B24' B23' B27' B26' -1.1(12) . . . . ?
B28' B23' B27' B26' -37.5(8) . . . . ?
Ti3 B23' B27' B26' 162.2(8) . . . . ?
Ti4 B23' B27' B26' 124.6(9) . . . . ?
B22' B23' B27' B28' 110.3(10) . . . . ?
B24' B23' B27' B28' 36.4(8) . . . . ?
Ti3 B23' B27' B28' -160.3(9) . . . . ?
Ti4 B23' B27' B28' 162.1(7) . . . . ?
B22' B23' B27' Ti4 -51.9(8) . . . . ?
B24' B23' B27' Ti4 -125.8(7) . . . . ?
B28' B23' B27' Ti4 -162.1(7) . . . . ?
Ti3 B23' B27' Ti4 37.6(8) . . . . ?
B28' B26' B27' B23' 39.5(8) . . . . ?
B25' B26' B27' B23' 1.8(13) . . . . ?
B25' B26' B27' B28' -37.7(8) . . . . ?
B28' B26' B27' Ti4 119.2(10) . . . . ?
B25' B26' B27' Ti4 81.5(11) . . . . ?
B27' B26' B28' B25' -137.8(9) . . . . ?
B25' B26' B28' B27' 137.8(9) . . . . ?
B25' B26' B28' B23' 101.1(8) . . . . ?
B27' B26' B28' B23' -36.7(8) . . . . ?
B25' B26' B28' B24' 40.3(7) . . . . ?
B27' B26' B28' B24' -97.6(9) . . . . ?
B24' B25' B28' B26' 135.3(9) . . . . ?
B26' B25' B28' B27' -38.5(8) . . . . ?
B24' B25' B28' B27' 96.8(9) . . . . ?
B26' B25' B28' B23' -98.5(8) . . . . ?
B24' B25' B28' B23' 36.8(7) . . . . ?
B26' B25' B28' B24' -135.3(9) . . . . ?
B23' B27' B28' B26' -136.4(9) . . . . ?
Ti4 B27' B28' B26' -113.8(11) . . . . ?
B23' B27' B28' B25' -97.7(9) . . . . ?
B26' B27' B28' B25' 38.7(8) . . . . ?
Ti4 B27' B28' B25' -75.1(11) . . . . ?
B26' B27' B28' B23' 136.4(9) . . . . ?
Ti4 B27' B28' B23' 22.6(8) . . . . ?
B23' B27' B28' B24' -33.8(8) . . . . ?
B26' B27' B28' B24' 102.6(9) . . . . ?
Ti4 B27' B28' B24' -11.1(12) . . . . ?
B27' B23' B28' B26' 38.7(8) . . . . ?
B22' B23' B28' B26' -77.0(10) . . . . ?
B24' B23' B28' B26' -102.1(9) . . . . ?
Ti3 B23' B28' B26' 165.5(16) . . . . ?
Ti4 B23' B28' B26' 17.9(11) . . . . ?
B27' B23' B28' B25' 102.7(9) . . . . ?
B22' B23' B28' B25' -13.0(11) . . . . ?
B24' B23' B28' B25' -38.1(8) . . . . ?
Ti3 B23' B28' B25' -130.4(18) . . . . ?
Ti4 B23' B28' B25' 82.0(9) . . . . ?
B22' B23' B28' B27' -115.7(11) . . . . ?
B24' B23' B28' B27' -140.8(9) . . . . ?
Ti3 B23' B28' B27' 127(2) . . . . ?
Ti4 B23' B28' B27' -20.8(8) . . . . ?
B27' B23' B28' B24' 140.8(9) . . . . ?
B22' B23' B28' B24' 25.1(8) . . . . ?
Ti3 B23' B28' B24' -92.4(19) . . . . ?
Ti4 B23' B28' B24' 120.0(9) . . . . ?
B23' B24' B28' B26' 97.0(8) . . . . ?
B25' B24' B28' B26' -40.5(8) . . . . ?
B22' B24' B28' B26' 75.9(10) . . . . ?
B23' B24' B28' B25' 137.5(8) . . . . ?
B22' B24' B28' B25' 116.3(10) . . . . ?
B23' B24' B28' B27' 33.2(7) . . . . ?
B25' B24' B28' B27' -104.3(9) . . . . ?
B22' B24' B28' B27' 12.0(11) . . . . ?
B25' B24' B28' B23' -137.5(8) . . . . ?
B22' B24' B28' B23' -21.2(7) . . . . ?
Ti4 O2 Ti3 B23' -37.5(3) . . . . ?
Ti4 O2 Ti3 B22' 5.1(3) . . . . ?
Ti4 O2 Ti3 C21 168.5(3) . . . . ?
Ti4 O2 Ti3 C22 158.5(3) . . . . ?
Ti4 O2 Ti3 C23 -159.2(4) . . . . ?
Ti4 O2 Ti3 C25 -156.7(3) . . . . ?
Ti4 O2 Ti3 C24 -136.0(2) . . . . ?
Ti4 O2 Ti3 B15' 41.9(4) . . . . ?
Ti4 O2 Ti3 C24' -140.8(3) . . . . ?
Ti4 O2 Ti3 C25' -170.0(4) . . . . ?
Ti4 O2 Ti3 C23' -145.0(3) . . . . ?
Ti3 O2 Ti4 B25 -48.0(3) . . . . ?
Ti3 O2 Ti4 C32' 165.2(3) . . . . ?
Ti3 O2 Ti4 C33' 156.5(4) . . . . ?
Ti3 O2 Ti4 B21 -5.9(3) . . . . ?
Ti3 O2 Ti4 C31' -159.2(4) . . . . ?
Ti3 O2 Ti4 C34' -157.4(4) . . . . ?
Ti3 O2 Ti4 C35' -137.0(3) . . . . ?
Ti3 O2 Ti4 B15 28.8(4) . . . . ?
Ti3 O2 Ti4 C35 -153.6(3) . . . . ?
Ti3 O2 Ti4 C34 -153.4(3) . . . . ?
Ti3 O2 Ti4 B27' 67.5(4) . . . . ?
