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

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

data_TiCBSH3
_database_code_depnum_ccdc_archive 'CCDC 2311786'
loop_
_audit_author_name
_audit_author_address
'Dr. Elias Jesu Packiam'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2025-04-20 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 B10 S3 Ti'
_chemical_formula_weight         420.49

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'

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

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

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

_cell_length_a                   12.0927(5)
_cell_length_b                   12.8115(6)
_cell_length_c                   26.9444(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4174.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2527
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      21.65

_exptl_crystal_description       Square
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.704
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.833
_exptl_absorpt_correction_T_max  0.920
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11758
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_av_R_equivalents  0.0547
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.436
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3677
_reflns_number_gt                2551
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0462P)²+3.4983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3677
_refine_ls_number_parameters     243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1038
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B -0.0288(4) 0.2025(3) 0.06189(16) 0.0311(11) Uani 1 1 d . . . . .
B2 B -0.0460(4) 0.2880(3) 0.11519(16) 0.0295(10) Uani 1 1 d . . . . .
B3 B -0.1410(4) 0.1787(4) 0.10581(16) 0.0322(11) Uani 1 1 d . . . . .
B4 B -0.1643(4) 0.1687(4) 0.04046(17) 0.0415(12) Uani 1 1 d . . . . .
H4 H -0.181539 0.093401 0.022460 0.050 Uiso 1 1 calc R U . . .
B5 B -0.2639(4) 0.2297(4) 0.07947(19) 0.0476(13) Uani 1 1 d . . . . .
H5 H -0.345876 0.195557 0.086468 0.057 Uiso 1 1 calc R U . . .
B6 B -0.1920(4) 0.3036(4) 0.12486(18) 0.0410(12) Uani 1 1 d . . . . .
H6 H -0.227355 0.316270 0.161987 0.049 Uiso 1 1 calc R U . . .
B7 B -0.0875(4) 0.2689(4) 0.00981(17) 0.0405(12) Uani 1 1 d . . . . .
H7 H -0.055467 0.258265 -0.028061 0.049 Uiso 1 1 calc R U . . .
B8 B -0.0153(4) 0.3422(3) 0.05510(16) 0.0348(11) Uani 1 1 d . . . . .
H8 H 0.065140 0.378697 0.047165 0.042 Uiso 1 1 calc R U . . .
B9 B -0.1144(4) 0.4032(4) 0.09393(18) 0.0413(12) Uani 1 1 d . . . . .
H9 H -0.099974 0.479870 0.111104 0.050 Uiso 1 1 calc R U . . .
B10 B -0.1380(4) 0.3903(4) 0.02966(19) 0.0467(13) Uani 1 1 d . . . . .
H10 H -0.140348 0.458422 0.004849 0.056 Uiso 1 1 calc R U . . .
C1 C 0.1959(3) 0.0915(3) 0.20348(13) 0.0328(10) Uani 1 1 d . . . . .
C2 C 0.2326(3) 0.0441(3) 0.15910(12) 0.0290(9) Uani 1 1 d . . . . .
C3 C 0.1638(3) -0.0419(3) 0.14923(13) 0.0324(9) Uani 1 1 d . . . . .
C4 C 0.0836(3) -0.0488(3) 0.18755(15) 0.0362(10) Uani 1 1 d . . . . .
C5 C 0.1045(3) 0.0344(3) 0.22116(13) 0.0367(10) Uani 1 1 d . . . . .
C6 C 0.2500(4) 0.1812(3) 0.23032(16) 0.0516(12) Uani 1 1 d . . . . .
H6A H 0.310451 0.207278 0.210841 0.077 Uiso 1 1 calc R U . . .
H6B H 0.196836 0.235892 0.235336 0.077 Uiso 1 1 calc R U . . .
H6C H 0.277098 0.157679 0.261879 0.077 Uiso 1 1 calc R U . . .
C7 C 0.3325(3) 0.0747(3) 0.12955(15) 0.0460(11) Uani 1 1 d . . . . .
H7A H 0.365141 0.136087 0.143812 0.069 Uiso 1 1 calc R U . . .
H7B H 0.385286 0.018743 0.130017 0.069 Uiso 1 1 calc R U . . .
H7C H 0.311089 0.088924 0.095919 0.069 Uiso 1 1 calc R U . . .
C8 C 0.1778(4) -0.1177(3) 0.10694(16) 0.0531(13) Uani 1 1 d . . . . .
H8A H 0.120321 -0.169312 0.108318 0.080 Uiso 1 1 calc R U . . .
H8B H 0.173494 -0.080813 0.075993 0.080 Uiso 1 1 calc R U . . .
H8C H 0.248520 -0.151320 0.109570 0.080 Uiso 1 1 calc R U . . .
C9 C -0.0005(4) -0.1345(3) 0.19446(19) 0.0641(15) Uani 1 1 d . . . . .
H9A H 0.001836 -0.180888 0.166479 0.096 Uiso 1 1 calc R U . . .
H9B H 0.016087 -0.172783 0.224180 0.096 Uiso 1 1 calc R U . . .
H9C H -0.073027 -0.104540 0.197113 0.096 Uiso 1 1 calc R U . . .
C10 C 0.0435(4) 0.0544(4) 0.26885(16) 0.0663(16) Uani 1 1 d . . . . .
H10A H -0.015478 0.004703 0.272259 0.099 Uiso 1 1 calc R U . . .
H10B H 0.093532 0.047477 0.296300 0.099 Uiso 1 1 calc R U . . .
H10C H 0.013374 0.123728 0.268435 0.099 Uiso 1 1 calc R U . . .
C11 C -0.2368(4) 0.3603(4) 0.07243(18) 0.0502(13) Uani 1 1 d . . . . .
C12 C -0.2208(4) 0.2834(4) 0.02456(17) 0.0488(12) Uani 1 1 d . . . . .
H11 H -0.293(3) 0.402(3) 0.0722(13) 0.035(12) Uiso 1 1 d . . . . .
H12 H -0.276(4) 0.286(3) 0.0015(15) 0.056(14) Uiso 1 1 d . . . . .
S1 S -0.13341(8) 0.06382(8) 0.14712(4) 0.0367(3) Uani 1 1 d . . . . .
S2 S 0.05381(9) 0.28211(8) 0.16671(4) 0.0375(3) Uani 1 1 d . . . . .
S3 S 0.08693(9) 0.11016(8) 0.05950(4) 0.0390(3) Uani 1 1 d . . . . .
Ti1 Ti 0.05278(5) 0.10811(5) 0.14429(2) 0.02437(19) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 B7 1.789(6) . ?
B1 B4 1.790(6) . ?
B1 B8 1.807(6) . ?
B1 B2 1.818(6) . ?
B1 B3 1.826(6) . ?
B1 S3 1.833(5) . ?
B1 Ti1 2.714(4) . ?
B2 B9 1.786(6) . ?
B2 B6 1.796(6) . ?
B2 B8 1.801(6) . ?
B2 B3 1.829(6) . ?
B2 S2 1.841(4) . ?
B2 Ti1 2.712(4) . ?
B3 B5 1.772(6) . ?
B3 B4 1.788(6) . ?
B3 B6 1.790(6) . ?
B3 S1 1.848(4) . ?
B3 Ti1 2.717(4) . ?
B4 C12 1.676(6) . ?
B4 B5 1.779(7) . ?
B4 B7 1.787(7) . ?
B4 H4 1.1000 . ?
B5 C11 1.716(7) . ?
B5 C12 1.713(6) . ?
B5 B6 1.775(7) . ?
B5 H5 1.1000 . ?
B6 C11 1.679(6) . ?
B6 B9 1.789(7) . ?
B6 H6 1.1000 . ?
B7 C12 1.671(7) . ?
B7 B10 1.754(7) . ?
B7 B8 1.770(7) . ?
B7 H7 1.1000 . ?
B8 B10 1.747(7) . ?
B8 B9 1.773(7) . ?
B8 H8 1.1000 . ?
B9 C11 1.682(7) . ?
B9 B10 1.763(7) . ?
B9 H9 1.1000 . ?
B10 C12 1.702(7) . ?
B10 C11 1.704(7) . ?
B10 H10 1.1000 . ?
C1 C5 1.408(5) . ?
C1 C2 1.413(5) . ?
C1 C6 1.508(5) . ?
C1 Ti1 2.363(4) . ?
C2 C3 1.405(5) . ?
C2 C7 1.500(5) . ?
C2 Ti1 2.358(4) . ?
C3 C4 1.419(5) . ?
C3 C8 1.507(5) . ?
C3 Ti1 2.348(4) . ?
C4 C5 1.422(6) . ?
C4 C9 1.509(6) . ?
C4 Ti1 2.353(4) . ?
C5 C10 1.503(5) . ?
C5 Ti1 2.360(4) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.635(7) . ?
C11 H11 0.87(4) . ?
C12 H12 0.91(4) . ?
S1 Ti1 2.3231(12) . ?
S2 Ti1 2.3096(12) . ?
S3 Ti1 2.3219(11) . ?

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
B7 B1 B4 59.9(3) . . ?
B7 B1 B8 59.0(2) . . ?
B4 B1 B8 106.8(3) . . ?
B7 B1 B2 106.7(3) . . ?
B4 B1 B2 107.2(3) . . ?
B8 B1 B2 59.6(2) . . ?
B7 B1 B3 107.0(3) . . ?
B4 B1 B3 59.2(3) . . ?
B8 B1 B3 107.3(3) . . ?
B2 B1 B3 60.2(2) . . ?
B7 B1 S3 125.6(3) . . ?
B4 B1 S3 122.1(3) . . ?
B8 B1 S3 124.5(3) . . ?
B2 B1 S3 120.3(3) . . ?
B3 B1 S3 118.8(3) . . ?
B7 B1 Ti1 176.8(3) . . ?
B4 B1 Ti1 119.3(2) . . ?
B8 B1 Ti1 119.4(2) . . ?
B2 B1 Ti1 70.36(19) . . ?
B3 B1 Ti1 70.46(19) . . ?
S3 B1 Ti1 57.58(12) . . ?
B9 B2 B6 59.9(3) . . ?
B9 B2 B8 59.2(3) . . ?
B6 B2 B8 106.9(3) . . ?
B9 B2 B1 107.3(3) . . ?
B6 B2 B1 107.1(3) . . ?
B8 B2 B1 59.9(2) . . ?
B9 B2 B3 107.3(3) . . ?
B6 B2 B3 59.2(3) . . ?
B8 B2 B3 107.5(3) . . ?
B1 B2 B3 60.1(2) . . ?
B9 B2 S2 125.4(3) . . ?
B6 B2 S2 122.7(3) . . ?
B8 B2 S2 124.0(3) . . ?
B1 B2 S2 119.7(3) . . ?
B3 B2 S2 119.0(3) . . ?
B9 B2 Ti1 177.4(3) . . ?
B6 B2 Ti1 119.1(3) . . ?
B8 B2 Ti1 119.8(2) . . ?
B1 B2 Ti1 70.48(19) . . ?
B3 B2 Ti1 70.48(19) . . ?
S2 B2 Ti1 57.20(12) . . ?
B5 B3 B4 60.0(3) . . ?
B5 B3 B6 59.8(3) . . ?
B4 B3 B6 107.0(3) . . ?
B5 B3 B1 107.6(3) . . ?
B4 B3 B1 59.4(3) . . ?
B6 B3 B1 107.0(3) . . ?
B5 B3 B2 107.5(3) . . ?
B4 B3 B2 106.9(3) . . ?
B6 B3 B2 59.5(3) . . ?
B1 B3 B2 59.7(2) . . ?
B5 B3 S1 125.2(3) . . ?
B4 B3 S1 123.0(3) . . ?
B6 B3 S1 123.8(3) . . ?
B1 B3 S1 119.1(3) . . ?
B2 B3 S1 119.7(3) . . ?
B5 B3 Ti1 177.3(3) . . ?
B4 B3 Ti1 119.2(3) . . ?
B6 B3 Ti1 119.0(3) . . ?
B1 B3 Ti1 70.3(2) . . ?
B2 B3 Ti1 70.2(2) . . ?
S1 B3 Ti1 57.47(12) . . ?
C12 B4 B5 59.3(3) . . ?
C12 B4 B3 104.7(3) . . ?
B5 B4 B3 59.6(3) . . ?
C12 B4 B7 57.6(3) . . ?
B5 B4 B7 108.0(3) . . ?
B3 B4 B7 108.8(3) . . ?
C12 B4 B1 104.1(3) . . ?
B5 B4 B1 108.8(3) . . ?
B3 B4 B1 61.4(2) . . ?
B7 B4 B1 60.0(3) . . ?
C12 B4 H4 125.4 . . ?
B5 B4 H4 121.2 . . ?
B3 B4 H4 121.8 . . ?
B7 B4 H4 121.7 . . ?
B1 B4 H4 121.9 . . ?
C11 B5 C12 57.0(3) . . ?
C11 B5 B3 104.1(3) . . ?
C12 B5 B3 103.8(4) . . ?
C11 B5 B6 57.5(3) . . ?
C12 B5 B6 103.4(4) . . ?
B3 B5 B6 60.6(3) . . ?
C11 B5 B4 103.5(4) . . ?
C12 B5 B4 57.3(3) . . ?
B3 B5 B4 60.5(3) . . ?
B6 B5 B4 108.0(3) . . ?
C11 B5 H5 125.4 . . ?
C12 B5 H5 125.6 . . ?
B3 B5 H5 122.8 . . ?
B6 B5 H5 122.4 . . ?
B4 B5 H5 122.5 . . ?
C11 B6 B5 59.5(3) . . ?
C11 B6 B9 57.9(3) . . ?
B5 B6 B9 108.4(3) . . ?
C11 B6 B3 104.9(3) . . ?
B5 B6 B3 59.6(3) . . ?
B9 B6 B3 108.8(3) . . ?
C11 B6 B2 104.1(3) . . ?
B5 B6 B2 108.8(3) . . ?
B9 B6 B2 59.8(3) . . ?
B3 B6 B2 61.3(2) . . ?
C11 B6 H6 125.2 . . ?
B5 B6 H6 121.0 . . ?
B9 B6 H6 121.5 . . ?
B3 B6 H6 121.8 . . ?
B2 B6 H6 122.1 . . ?
C12 B7 B10 59.6(3) . . ?
C12 B7 B8 104.7(3) . . ?
B10 B7 B8 59.4(3) . . ?
C12 B7 B4 57.9(3) . . ?
B10 B7 B4 108.4(4) . . ?
B8 B7 B4 108.6(3) . . ?
C12 B7 B1 104.4(3) . . ?
B10 B7 B1 108.7(3) . . ?
B8 B7 B1 61.0(2) . . ?
B4 B7 B1 60.1(2) . . ?
C12 B7 H7 125.1 . . ?
B10 B7 H7 121.1 . . ?
B8 B7 H7 122.1 . . ?
B4 B7 H7 121.5 . . ?
B1 B7 H7 121.9 . . ?
B10 B8 B7 59.8(3) . . ?
B10 B8 B9 60.1(3) . . ?
B7 B8 B9 107.9(4) . . ?
B10 B8 B2 108.3(3) . . ?
B7 B8 B2 108.3(3) . . ?
B9 B8 B2 60.0(3) . . ?
B10 B8 B1 108.2(3) . . ?
B7 B8 B1 60.0(2) . . ?
B9 B8 B1 108.4(3) . . ?
B2 B8 B1 60.5(2) . . ?
B10 B8 H8 121.7 . . ?
B7 B8 H8 121.8 . . ?
B9 B8 H8 121.7 . . ?
B2 B8 H8 121.4 . . ?
B1 B8 H8 121.4 . . ?
C11 B9 B10 59.2(3) . . ?
C11 B9 B8 104.4(3) . . ?
B10 B9 B8 59.2(3) . . ?
C11 B9 B2 104.4(3) . . ?
B10 B9 B2 108.2(3) . . ?
B8 B9 B2 60.8(2) . . ?
C11 B9 B6 57.7(3) . . ?
B10 B9 B6 107.8(4) . . ?
B8 B9 B6 108.4(3) . . ?
B2 B9 B6 60.3(3) . . ?
C11 B9 H9 125.2 . . ?
B10 B9 H9 121.5 . . ?
B8 B9 H9 122.3 . . ?
B2 B9 H9 122.0 . . ?
B6 B9 H9 121.6 . . ?
C12 B10 C11 57.4(3) . . ?
C12 B10 B8 104.4(3) . . ?
C11 B10 B8 104.5(3) . . ?
C12 B10 B7 57.8(3) . . ?
C11 B10 B7 104.5(4) . . ?
B8 B10 B7 60.8(3) . . ?
C12 B10 B9 104.5(3) . . ?
C11 B10 B9 58.0(3) . . ?
B8 B10 B9 60.7(3) . . ?
B7 B10 B9 109.1(3) . . ?
C12 B10 H10 125.1 . . ?
C11 B10 H10 124.9 . . ?
B8 B10 H10 122.7 . . ?
B7 B10 H10 121.8 . . ?
B9 B10 H10 121.8 . . ?
C5 C1 C2 108.1(3) . . ?
C5 C1 C6 125.0(4) . . ?
C2 C1 C6 126.7(4) . . ?
C5 C1 Ti1 72.6(2) . . ?
C2 C1 Ti1 72.4(2) . . ?
C6 C1 Ti1 124.9(3) . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 C7 125.6(3) . . ?
C1 C2 C7 126.2(4) . . ?
C3 C2 Ti1 72.3(2) . . ?
C1 C2 Ti1 72.8(2) . . ?
C7 C2 Ti1 124.2(2) . . ?
C2 C3 C4 108.4(3) . . ?
C2 C3 C8 125.6(4) . . ?
C4 C3 C8 125.9(4) . . ?
C2 C3 Ti1 73.0(2) . . ?
C4 C3 Ti1 72.6(2) . . ?
C8 C3 Ti1 123.3(3) . . ?
C5 C4 C3 107.2(3) . . ?
C5 C4 C9 126.0(4) . . ?
C3 C4 C9 126.6(4) . . ?
C5 C4 Ti1 72.7(2) . . ?
C3 C4 Ti1 72.2(2) . . ?
C9 C4 Ti1 125.2(3) . . ?
C1 C5 C4 108.2(3) . . ?
C1 C5 C10 125.9(4) . . ?
C4 C5 C10 125.8(4) . . ?
C1 C5 Ti1 72.7(2) . . ?
C4 C5 Ti1 72.2(2) . . ?
C10 C5 Ti1 123.5(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 . . ?
C12 C11 B6 111.4(4) . . ?
C12 C11 B9 111.4(4) . . ?
B6 C11 B9 64.3(3) . . ?
C12 C11 B10 61.3(3) . . ?
B6 C11 B10 116.1(4) . . ?
B9 C11 B10 62.8(3) . . ?
C12 C11 B5 61.4(3) . . ?
B6 C11 B5 63.0(3) . . ?
B9 C11 B5 116.6(3) . . ?
B10 C11 B5 115.4(4) . . ?
C12 C11 H11 117(2) . . ?
B6 C11 H11 122(3) . . ?
B9 C11 H11 120(3) . . ?
B10 C11 H11 114(2) . . ?
B5 C11 H11 117(2) . . ?
C11 C12 B7 111.6(4) . . ?
C11 C12 B4 112.0(3) . . ?
B7 C12 B4 64.5(3) . . ?
C11 C12 B10 61.3(3) . . ?
B7 C12 B10 62.6(3) . . ?
B4 C12 B10 116.4(4) . . ?
C11 C12 B5 61.6(3) . . ?
B7 C12 B5 117.0(3) . . ?
B4 C12 B5 63.3(3) . . ?
B10 C12 B5 115.6(4) . . ?
C11 C12 H12 116(3) . . ?
B7 C12 H12 123(3) . . ?
B4 C12 H12 120(3) . . ?
B10 C12 H12 117(3) . . ?
B5 C12 H12 112(3) . . ?
B3 S1 Ti1 80.43(15) . . ?
B2 S2 Ti1 80.73(13) . . ?
B1 S3 Ti1 80.61(14) . . ?
S2 Ti1 S3 104.21(4) . . ?
S2 Ti1 S1 103.44(5) . . ?
S3 Ti1 S1 101.97(4) . . ?
S2 Ti1 C3 140.54(10) . . ?
S3 Ti1 C3 87.89(9) . . ?
S1 Ti1 C3 110.64(10) . . ?
S2 Ti1 C4 133.95(11) . . ?
S3 Ti1 C4 117.96(11) . . ?
S1 Ti1 C4 85.91(10) . . ?
C3 Ti1 C4 35.14(13) . . ?
S2 Ti1 C5 98.92(11) . . ?
S3 Ti1 C5 145.17(10) . . ?
S1 Ti1 C5 97.48(11) . . ?
C3 Ti1 C5 58.11(13) . . ?
C4 Ti1 C5 35.11(14) . . ?
S2 Ti1 C2 106.66(10) . . ?
S3 Ti1 C2 90.37(9) . . ?
S1 Ti1 C2 143.43(10) . . ?
C3 Ti1 C2 34.75(12) . . ?
C4 Ti1 C2 58.19(13) . . ?
C5 Ti1 C2 57.88(12) . . ?
S2 Ti1 C1 84.65(10) . . ?
S3 Ti1 C1 122.34(10) . . ?
S1 Ti1 C1 131.73(10) . . ?
C3 Ti1 C1 57.94(13) . . ?
C4 Ti1 C1 58.17(14) . . ?
C5 Ti1 C1 34.69(13) . . ?
C2 Ti1 C1 34.83(12) . . ?
S2 Ti1 B2 42.07(9) . . ?
S3 Ti1 B2 77.54(10) . . ?
S1 Ti1 B2 77.89(10) . . ?
C3 Ti1 B2 164.54(13) . . ?
C4 Ti1 B2 159.88(14) . . ?
C5 Ti1 B2 135.25(14) . . ?
C2 Ti1 B2 138.66(13) . . ?
C1 Ti1 B2 126.47(13) . . ?
S2 Ti1 B1 77.64(10) . . ?
S3 Ti1 B1 41.80(10) . . ?
S1 Ti1 B1 77.49(10) . . ?
C3 Ti1 B1 128.23(13) . . ?
C4 Ti1 B1 147.49(14) . . ?
C5 Ti1 B1 172.90(14) . . ?
C2 Ti1 B1 128.95(13) . . ?
C1 Ti1 B1 149.16(14) . . ?
B2 Ti1 B1 39.16(13) . . ?
S2 Ti1 B3 77.47(10) . . ?
S3 Ti1 B3 76.94(10) . . ?
S1 Ti1 B3 42.11(10) . . ?
C3 Ti1 B3 141.92(14) . . ?
C4 Ti1 B3 127.59(14) . . ?
C5 Ti1 B3 134.13(14) . . ?
C2 Ti1 B3 167.30(13) . . ?
C1 Ti1 B3 156.80(13) . . ?
B2 Ti1 B3 39.37(13) . . ?
B1 Ti1 B3 39.29(13) . . ?

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
B7 B1 B2 B9 0.0(4) . . . . ?
B4 B1 B2 B9 -62.9(4) . . . . ?
B8 B1 B2 B9 36.9(3) . . . . ?
B3 B1 B2 B9 -100.4(3) . . . . ?
S3 B1 B2 B9 151.6(3) . . . . ?
Ti1 B1 B2 B9 -178.5(3) . . . . ?
B7 B1 B2 B6 63.1(4) . . . . ?
B4 B1 B2 B6 0.2(4) . . . . ?
B8 B1 B2 B6 99.9(3) . . . . ?
B3 B1 B2 B6 -37.3(3) . . . . ?
S3 B1 B2 B6 -145.3(3) . . . . ?
Ti1 B1 B2 B6 -115.5(3) . . . . ?
B7 B1 B2 B8 -36.8(3) . . . . ?
B4 B1 B2 B8 -99.8(3) . . . . ?
B3 B1 B2 B8 -137.2(3) . . . . ?
S3 B1 B2 B8 114.7(4) . . . . ?
Ti1 B1 B2 B8 144.6(3) . . . . ?
B7 B1 B2 B3 100.4(3) . . . . ?
B4 B1 B2 B3 37.5(3) . . . . ?
B8 B1 B2 B3 137.2(3) . . . . ?
S3 B1 B2 B3 -108.0(3) . . . . ?
Ti1 B1 B2 B3 -78.2(2) . . . . ?
B7 B1 B2 S2 -151.2(3) . . . . ?
B4 B1 B2 S2 145.9(3) . . . . ?
B8 B1 B2 S2 -114.4(4) . . . . ?
B3 B1 B2 S2 108.4(3) . . . . ?
S3 B1 B2 S2 0.3(5) . . . . ?
Ti1 B1 B2 S2 30.2(2) . . . . ?
B7 B1 B2 Ti1 178.6(3) . . . . ?
B4 B1 B2 Ti1 115.7(3) . . . . ?
B8 B1 B2 Ti1 -144.6(3) . . . . ?
B3 B1 B2 Ti1 78.2(2) . . . . ?
S3 B1 B2 Ti1 -29.9(2) . . . . ?
B7 B1 B3 B5 0.5(4) . . . . ?
B4 B1 B3 B5 -37.1(3) . . . . ?
B8 B1 B3 B5 62.5(4) . . . . ?
B2 B1 B3 B5 100.3(3) . . . . ?
S3 B1 B3 B5 -149.3(3) . . . . ?
Ti1 B1 B3 B5 178.3(3) . . . . ?
B7 B1 B3 B4 37.6(3) . . . . ?
B8 B1 B3 B4 99.6(3) . . . . ?
B2 B1 B3 B4 137.4(3) . . . . ?
S3 B1 B3 B4 -112.2(3) . . . . ?
Ti1 B1 B3 B4 -144.6(3) . . . . ?
B7 B1 B3 B6 -62.4(4) . . . . ?
B4 B1 B3 B6 -100.0(3) . . . . ?
B8 B1 B3 B6 -0.4(4) . . . . ?
B2 B1 B3 B6 37.4(3) . . . . ?
S3 B1 B3 B6 147.8(3) . . . . ?
Ti1 B1 B3 B6 115.4(3) . . . . ?
B7 B1 B3 B2 -99.9(3) . . . . ?
B4 B1 B3 B2 -137.4(3) . . . . ?
B8 B1 B3 B2 -37.8(3) . . . . ?
S3 B1 B3 B2 110.3(3) . . . . ?
Ti1 B1 B3 B2 78.0(2) . . . . ?
B7 B1 B3 S1 150.8(3) . . . . ?
B4 B1 B3 S1 113.2(4) . . . . ?
B8 B1 B3 S1 -147.2(3) . . . . ?
B2 B1 B3 S1 -109.4(3) . . . . ?
S3 B1 B3 S1 1.0(5) . . . . ?
Ti1 B1 B3 S1 -31.4(2) . . . . ?
B7 B1 B3 Ti1 -177.9(3) . . . . ?
B4 B1 B3 Ti1 144.6(3) . . . . ?
B8 B1 B3 Ti1 -115.8(3) . . . . ?
B2 B1 B3 Ti1 -78.0(2) . . . . ?
S3 B1 B3 Ti1 32.3(2) . . . . ?
B9 B2 B3 B5 -0.2(4) . . . . ?
B6 B2 B3 B5 37.0(3) . . . . ?
B8 B2 B3 B5 -62.5(4) . . . . ?
B1 B2 B3 B5 -100.6(3) . . . . ?
S2 B2 B3 B5 149.9(3) . . . . ?
Ti1 B2 B3 B5 -178.7(3) . . . . ?
B9 B2 B3 B4 62.9(4) . . . . ?
B6 B2 B3 B4 100.1(3) . . . . ?
B8 B2 B3 B4 0.5(4) . . . . ?
B1 B2 B3 B4 -37.5(3) . . . . ?
S2 B2 B3 B4 -147.1(3) . . . . ?
Ti1 B2 B3 B4 -115.6(3) . . . . ?
B9 B2 B3 B6 -37.2(3) . . . . ?
B8 B2 B3 B6 -99.6(3) . . . . ?
B1 B2 B3 B6 -137.6(3) . . . . ?
S2 B2 B3 B6 112.8(3) . . . . ?
Ti1 B2 B3 B6 144.2(3) . . . . ?
B9 B2 B3 B1 100.4(3) . . . . ?
B6 B2 B3 B1 137.6(3) . . . . ?
B8 B2 B3 B1 38.0(3) . . . . ?
S2 B2 B3 B1 -109.6(3) . . . . ?
Ti1 B2 B3 B1 -78.2(2) . . . . ?
B9 B2 B3 S1 -151.2(3) . . . . ?
B6 B2 B3 S1 -114.0(4) . . . . ?
B8 B2 B3 S1 146.4(3) . . . . ?
B1 B2 B3 S1 108.4(3) . . . . ?
S2 B2 B3 S1 -1.2(5) . . . . ?
Ti1 B2 B3 S1 30.2(2) . . . . ?
B9 B2 B3 Ti1 178.6(3) . . . . ?
B6 B2 B3 Ti1 -144.2(3) . . . . ?
B8 B2 B3 Ti1 116.2(3) . . . . ?
B1 B2 B3 Ti1 78.2(2) . . . . ?
S2 B2 B3 Ti1 -31.4(2) . . . . ?
B5 B3 B4 C12 40.1(3) . . . . ?
B6 B3 B4 C12 1.8(4) . . . . ?
B1 B3 B4 C12 -98.3(4) . . . . ?
B2 B3 B4 C12 -60.7(4) . . . . ?
S1 B3 B4 C12 154.8(3) . . . . ?
Ti1 B3 B4 C12 -137.0(3) . . . . ?
B6 B3 B4 B5 -38.3(3) . . . . ?
B1 B3 B4 B5 -138.4(3) . . . . ?
B2 B3 B4 B5 -100.8(3) . . . . ?
S1 B3 B4 B5 114.8(4) . . . . ?
Ti1 B3 B4 B5 -177.1(3) . . . . ?
B5 B3 B4 B7 100.3(4) . . . . ?
B6 B3 B4 B7 62.0(4) . . . . ?
B1 B3 B4 B7 -38.1(3) . . . . ?
B2 B3 B4 B7 -0.5(4) . . . . ?
S1 B3 B4 B7 -144.9(3) . . . . ?
Ti1 B3 B4 B7 -76.8(4) . . . . ?
B5 B3 B4 B1 138.4(3) . . . . ?
B6 B3 B4 B1 100.1(3) . . . . ?
B2 B3 B4 B1 37.6(3) . . . . ?
S1 B3 B4 B1 -106.9(4) . . . . ?
Ti1 B3 B4 B1 -38.7(3) . . . . ?
B7 B1 B4 C12 -38.4(3) . . . . ?
B8 B1 B4 C12 -1.3(4) . . . . ?
B2 B1 B4 C12 61.3(4) . . . . ?
B3 B1 B4 C12 99.2(4) . . . . ?
S3 B1 B4 C12 -154.0(3) . . . . ?
Ti1 B1 B4 C12 138.0(3) . . . . ?
B7 B1 B4 B5 -100.4(4) . . . . ?
B8 B1 B4 B5 -63.3(4) . . . . ?
B2 B1 B4 B5 -0.7(4) . . . . ?
B3 B1 B4 B5 37.2(3) . . . . ?
S3 B1 B4 B5 144.1(3) . . . . ?
Ti1 B1 B4 B5 76.0(4) . . . . ?
B7 B1 B4 B3 -137.6(3) . . . . ?
B8 B1 B4 B3 -100.5(3) . . . . ?
B2 B1 B4 B3 -37.9(3) . . . . ?
S3 B1 B4 B3 106.8(3) . . . . ?
Ti1 B1 B4 B3 38.8(3) . . . . ?
B8 B1 B4 B7 37.1(3) . . . . ?
B2 B1 B4 B7 99.7(3) . . . . ?
B3 B1 B4 B7 137.6(3) . . . . ?
S3 B1 B4 B7 -115.6(4) . . . . ?
Ti1 B1 B4 B7 176.4(3) . . . . ?
B4 B3 B5 C11 -97.7(4) . . . . ?
B6 B3 B5 C11 38.9(3) . . . . ?
B1 B3 B5 C11 -60.9(4) . . . . ?
B2 B3 B5 C11 2.0(4) . . . . ?
S1 B3 B5 C11 151.1(3) . . . . ?
B4 B3 B5 C12 -38.9(3) . . . . ?
B6 B3 B5 C12 97.8(4) . . . . ?
B1 B3 B5 C12 -2.0(4) . . . . ?
B2 B3 B5 C12 60.9(4) . . . . ?
S1 B3 B5 C12 -150.0(3) . . . . ?
B4 B3 B5 B6 -136.7(4) . . . . ?
B1 B3 B5 B6 -99.8(3) . . . . ?
B2 B3 B5 B6 -36.9(3) . . . . ?
S1 B3 B5 B6 112.2(4) . . . . ?
B6 B3 B5 B4 136.7(4) . . . . ?
B1 B3 B5 B4 36.8(3) . . . . ?
B2 B3 B5 B4 99.8(3) . . . . ?
S1 B3 B5 B4 -111.2(4) . . . . ?
C12 B4 B5 C11 -34.9(3) . . . . ?
B3 B4 B5 C11 98.7(4) . . . . ?
B7 B4 B5 C11 -2.9(4) . . . . ?
B1 B4 B5 C11 60.7(4) . . . . ?
B3 B4 B5 C12 133.6(4) . . . . ?
B7 B4 B5 C12 32.0(3) . . . . ?
B1 B4 B5 C12 95.6(4) . . . . ?
C12 B4 B5 B3 -133.6(4) . . . . ?
B7 B4 B5 B3 -101.6(4) . . . . ?
B1 B4 B5 B3 -38.0(3) . . . . ?
C12 B4 B5 B6 -94.7(4) . . . . ?
B3 B4 B5 B6 39.0(3) . . . . ?
B7 B4 B5 B6 -62.7(4) . . . . ?
B1 B4 B5 B6 0.9(4) . . . . ?
C12 B5 B6 C11 35.2(3) . . . . ?
B3 B5 B6 C11 133.7(4) . . . . ?
B4 B5 B6 C11 94.8(4) . . . . ?
C11 B5 B6 B9 -32.2(3) . . . . ?
C12 B5 B6 B9 3.0(4) . . . . ?
B3 B5 B6 B9 101.5(4) . . . . ?
B4 B5 B6 B9 62.6(4) . . . . ?
C11 B5 B6 B3 -133.7(4) . . . . ?
C12 B5 B6 B3 -98.5(4) . . . . ?
B4 B5 B6 B3 -38.9(3) . . . . ?
C11 B5 B6 B2 -95.6(4) . . . . ?
C12 B5 B6 B2 -60.4(4) . . . . ?
B3 B5 B6 B2 38.1(3) . . . . ?
B4 B5 B6 B2 -0.8(4) . . . . ?
B5 B3 B6 C11 -40.1(3) . . . . ?
B4 B3 B6 C11 -1.7(4) . . . . ?
B1 B3 B6 C11 60.7(4) . . . . ?
B2 B3 B6 C11 98.2(4) . . . . ?
S1 B3 B6 C11 -154.5(3) . . . . ?
Ti1 B3 B6 C11 137.1(3) . . . . ?
B4 B3 B6 B5 38.4(3) . . . . ?
B1 B3 B6 B5 100.8(3) . . . . ?
B2 B3 B6 B5 138.3(3) . . . . ?
S1 B3 B6 B5 -114.4(4) . . . . ?
Ti1 B3 B6 B5 177.3(3) . . . . ?
B5 B3 B6 B9 -100.8(4) . . . . ?
B4 B3 B6 B9 -62.4(4) . . . . ?
B1 B3 B6 B9 0.0(4) . . . . ?
B2 B3 B6 B9 37.5(3) . . . . ?
S1 B3 B6 B9 144.8(3) . . . . ?
Ti1 B3 B6 B9 76.5(4) . . . . ?
B5 B3 B6 B2 -138.3(3) . . . . ?
B4 B3 B6 B2 -99.9(3) . . . . ?
B1 B3 B6 B2 -37.5(3) . . . . ?
S1 B3 B6 B2 107.3(4) . . . . ?
Ti1 B3 B6 B2 39.0(3) . . . . ?
B9 B2 B6 C11 38.7(3) . . . . ?
B8 B2 B6 C11 1.2(4) . . . . ?
B1 B2 B6 C11 -61.8(4) . . . . ?
B3 B2 B6 C11 -99.5(4) . . . . ?
S2 B2 B6 C11 153.8(3) . . . . ?
Ti1 B2 B6 C11 -138.5(3) . . . . ?
B9 B2 B6 B5 100.9(4) . . . . ?
B8 B2 B6 B5 63.3(4) . . . . ?
B1 B2 B6 B5 0.4(4) . . . . ?
B3 B2 B6 B5 -37.3(3) . . . . ?
S2 B2 B6 B5 -144.0(3) . . . . ?
Ti1 B2 B6 B5 -76.4(4) . . . . ?
B8 B2 B6 B9 -37.5(3) . . . . ?
B1 B2 B6 B9 -100.5(3) . . . . ?
B3 B2 B6 B9 -138.2(3) . . . . ?
S2 B2 B6 B9 115.1(4) . . . . ?
Ti1 B2 B6 B9 -177.2(3) . . . . ?
B9 B2 B6 B3 138.2(3) . . . . ?
B8 B2 B6 B3 100.6(3) . . . . ?
B1 B2 B6 B3 37.7(3) . . . . ?
S2 B2 B6 B3 -106.7(3) . . . . ?
Ti1 B2 B6 B3 -39.1(3) . . . . ?
B5 B4 B7 C12 -32.7(3) . . . . ?
B3 B4 B7 C12 -95.8(4) . . . . ?
B1 B4 B7 C12 -134.5(3) . . . . ?
C12 B4 B7 B10 33.0(3) . . . . ?
B5 B4 B7 B10 0.3(4) . . . . ?
B3 B4 B7 B10 -62.8(4) . . . . ?
B1 B4 B7 B10 -101.5(4) . . . . ?
C12 B4 B7 B8 96.0(4) . . . . ?
B5 B4 B7 B8 63.3(4) . . . . ?
B3 B4 B7 B8 0.2(5) . . . . ?
B1 B4 B7 B8 -38.5(3) . . . . ?
C12 B4 B7 B1 134.5(3) . . . . ?
B5 B4 B7 B1 101.8(3) . . . . ?
B3 B4 B7 B1 38.7(3) . . . . ?
B4 B1 B7 C12 38.6(3) . . . . ?
B8 B1 B7 C12 -99.0(4) . . . . ?
B2 B1 B7 C12 -61.9(4) . . . . ?
B3 B1 B7 C12 1.3(4) . . . . ?
S3 B1 B7 C12 148.5(3) . . . . ?
B4 B1 B7 B10 100.9(4) . . . . ?
B8 B1 B7 B10 -36.7(3) . . . . ?
B2 B1 B7 B10 0.4(4) . . . . ?
B3 B1 B7 B10 63.6(4) . . . . ?
S3 B1 B7 B10 -149.2(3) . . . . ?
B4 B1 B7 B8 137.6(4) . . . . ?
B2 B1 B7 B8 37.1(3) . . . . ?
B3 B1 B7 B8 100.3(3) . . . . ?
S3 B1 B7 B8 -112.5(4) . . . . ?
B8 B1 B7 B4 -137.6(4) . . . . ?
B2 B1 B7 B4 -100.5(3) . . . . ?
B3 B1 B7 B4 -37.3(3) . . . . ?
S3 B1 B7 B4 109.9(4) . . . . ?
C12 B7 B8 B10 -40.3(3) . . . . ?
B4 B7 B8 B10 -100.8(4) . . . . ?
B1 B7 B8 B10 -138.9(4) . . . . ?
C12 B7 B8 B9 -2.8(4) . . . . ?
B10 B7 B8 B9 37.5(3) . . . . ?
B4 B7 B8 B9 -63.3(4) . . . . ?
B1 B7 B8 B9 -101.4(3) . . . . ?
C12 B7 B8 B2 60.7(4) . . . . ?
B10 B7 B8 B2 100.9(4) . . . . ?
B4 B7 B8 B2 0.1(4) . . . . ?
B1 B7 B8 B2 -37.9(3) . . . . ?
C12 B7 B8 B1 98.6(3) . . . . ?
B10 B7 B8 B1 138.9(4) . . . . ?
B4 B7 B8 B1 38.1(3) . . . . ?
B9 B2 B8 B10 -37.2(3) . . . . ?
B6 B2 B8 B10 0.7(4) . . . . ?
B1 B2 B8 B10 101.0(4) . . . . ?
B3 B2 B8 B10 62.9(4) . . . . ?
S2 B2 B8 B10 -151.5(3) . . . . ?
Ti1 B2 B8 B10 140.0(3) . . . . ?
B9 B2 B8 B7 -100.5(4) . . . . ?
B6 B2 B8 B7 -62.7(4) . . . . ?
B1 B2 B8 B7 37.7(3) . . . . ?
B3 B2 B8 B7 -0.4(4) . . . . ?
S2 B2 B8 B7 145.2(3) . . . . ?
Ti1 B2 B8 B7 76.7(4) . . . . ?
B6 B2 B8 B9 37.8(3) . . . . ?
B1 B2 B8 B9 138.2(3) . . . . ?
B3 B2 B8 B9 100.1(3) . . . . ?
S2 B2 B8 B9 -114.3(4) . . . . ?
Ti1 B2 B8 B9 177.2(3) . . . . ?
B9 B2 B8 B1 -138.2(3) . . . . ?
B6 B2 B8 B1 -100.3(3) . . . . ?
B3 B2 B8 B1 -38.1(3) . . . . ?
S2 B2 B8 B1 107.5(4) . . . . ?
Ti1 B2 B8 B1 39.0(3) . . . . ?
B7 B1 B8 B10 36.8(3) . . . . ?
B4 B1 B8 B10 -0.8(4) . . . . ?
B2 B1 B8 B10 -101.2(4) . . . . ?
B3 B1 B8 B10 -63.0(4) . . . . ?
S3 B1 B8 B10 151.1(3) . . . . ?
Ti1 B1 B8 B10 -140.0(3) . . . . ?
B4 B1 B8 B7 -37.5(3) . . . . ?
B2 B1 B8 B7 -137.9(3) . . . . ?
B3 B1 B8 B7 -99.8(3) . . . . ?
S3 B1 B8 B7 114.3(4) . . . . ?
Ti1 B1 B8 B7 -176.7(3) . . . . ?
B7 B1 B8 B9 100.4(4) . . . . ?
B4 B1 B8 B9 62.9(4) . . . . ?
B2 B1 B8 B9 -37.5(3) . . . . ?
B3 B1 B8 B9 0.6(4) . . . . ?
S3 B1 B8 B9 -145.3(3) . . . . ?
Ti1 B1 B8 B9 -76.3(4) . . . . ?
B7 B1 B8 B2 137.9(3) . . . . ?
B4 B1 B8 B2 100.4(3) . . . . ?
B3 B1 B8 B2 38.1(3) . . . . ?
S3 B1 B8 B2 -107.8(4) . . . . ?
Ti1 B1 B8 B2 -38.8(3) . . . . ?
B10 B8 B9 C11 39.9(3) . . . . ?
B7 B8 B9 C11 2.5(4) . . . . ?
B2 B8 B9 C11 -98.7(3) . . . . ?
B1 B8 B9 C11 -60.9(4) . . . . ?
B7 B8 B9 B10 -37.4(3) . . . . ?
B2 B8 B9 B10 -138.6(4) . . . . ?
B1 B8 B9 B10 -100.9(4) . . . . ?
B10 B8 B9 B2 138.6(4) . . . . ?
B7 B8 B9 B2 101.2(3) . . . . ?
B1 B8 B9 B2 37.7(3) . . . . ?
B10 B8 B9 B6 100.2(4) . . . . ?
B7 B8 B9 B6 62.8(4) . . . . ?
B2 B8 B9 B6 -38.4(3) . . . . ?
B1 B8 B9 B6 -0.6(4) . . . . ?
B6 B2 B9 C11 -38.7(3) . . . . ?
B8 B2 B9 C11 98.6(4) . . . . ?
B1 B2 B9 C11 61.4(4) . . . . ?
B3 B2 B9 C11 -1.8(4) . . . . ?
S2 B2 B9 C11 -149.4(3) . . . . ?
B6 B2 B9 B10 -100.5(4) . . . . ?
B8 B2 B9 B10 36.8(3) . . . . ?
B1 B2 B9 B10 -0.4(4) . . . . ?
B3 B2 B9 B10 -63.7(4) . . . . ?
S2 B2 B9 B10 148.8(3) . . . . ?
B6 B2 B9 B8 -137.3(4) . . . . ?
B1 B2 B9 B8 -37.2(3) . . . . ?
B3 B2 B9 B8 -100.4(3) . . . . ?
S2 B2 B9 B8 112.0(4) . . . . ?
B8 B2 B9 B6 137.3(4) . . . . ?
B1 B2 B9 B6 100.1(3) . . . . ?
B3 B2 B9 B6 36.9(3) . . . . ?
S2 B2 B9 B6 -110.7(4) . . . . ?
B5 B6 B9 C11 32.8(3) . . . . ?
B3 B6 B9 C11 96.1(4) . . . . ?
B2 B6 B9 C11 134.3(4) . . . . ?
C11 B6 B9 B10 -33.1(3) . . . . ?
B5 B6 B9 B10 -0.2(4) . . . . ?
B3 B6 B9 B10 63.0(4) . . . . ?
B2 B6 B9 B10 101.2(4) . . . . ?
C11 B6 B9 B8 -95.7(4) . . . . ?
B5 B6 B9 B8 -62.9(4) . . . . ?
B3 B6 B9 B8 0.4(4) . . . . ?
B2 B6 B9 B8 38.6(3) . . . . ?
C11 B6 B9 B2 -134.3(4) . . . . ?
B5 B6 B9 B2 -101.5(4) . . . . ?
B3 B6 B9 B2 -38.2(3) . . . . ?
B7 B8 B10 C12 39.3(3) . . . . ?
B9 B8 B10 C12 -98.8(4) . . . . ?
B2 B8 B10 C12 -61.7(4) . . . . ?
B1 B8 B10 C12 2.4(4) . . . . ?
B7 B8 B10 C11 98.7(4) . . . . ?
B9 B8 B10 C11 -39.3(3) . . . . ?
B2 B8 B10 C11 -2.2(4) . . . . ?
B1 B8 B10 C11 61.9(4) . . . . ?
B9 B8 B10 B7 -138.1(4) . . . . ?
B2 B8 B10 B7 -101.0(3) . . . . ?
B1 B8 B10 B7 -36.9(3) . . . . ?
B7 B8 B10 B9 138.1(4) . . . . ?
B2 B8 B10 B9 37.1(3) . . . . ?
B1 B8 B10 B9 101.2(3) . . . . ?
B8 B7 B10 C12 -133.5(3) . . . . ?
B4 B7 B10 C12 -32.3(3) . . . . ?
B1 B7 B10 C12 -96.1(4) . . . . ?
C12 B7 B10 C11 34.8(3) . . . . ?
B8 B7 B10 C11 -98.7(4) . . . . ?
B4 B7 B10 C11 2.4(4) . . . . ?
B1 B7 B10 C11 -61.3(4) . . . . ?
C12 B7 B10 B8 133.5(3) . . . . ?
B4 B7 B10 B8 101.2(4) . . . . ?
B1 B7 B10 B8 37.4(3) . . . . ?
C12 B7 B10 B9 95.5(4) . . . . ?
B8 B7 B10 B9 -38.1(3) . . . . ?
B4 B7 B10 B9 63.1(4) . . . . ?
B1 B7 B10 B9 -0.6(5) . . . . ?
C11 B9 B10 C12 -35.1(3) . . . . ?
B8 B9 B10 C12 98.5(4) . . . . ?
B2 B9 B10 C12 61.1(4) . . . . ?
B6 B9 B10 C12 -2.7(4) . . . . ?
B8 B9 B10 C11 133.7(4) . . . . ?
B2 B9 B10 C11 96.2(4) . . . . ?
B6 B9 B10 C11 32.5(3) . . . . ?
C11 B9 B10 B8 -133.7(4) . . . . ?
B2 B9 B10 B8 -37.4(3) . . . . ?
B6 B9 B10 B8 -101.2(3) . . . . ?
C11 B9 B10 B7 -95.6(4) . . . . ?
B8 B9 B10 B7 38.1(3) . . . . ?
B2 B9 B10 B7 0.7(5) . . . . ?
B6 B9 B10 B7 -63.1(4) . . . . ?
C5 C1 C2 C3 0.2(4) . . . . ?
C6 C1 C2 C3 175.1(3) . . . . ?
Ti1 C1 C2 C3 -64.1(2) . . . . ?
C5 C1 C2 C7 -175.6(3) . . . . ?
C6 C1 C2 C7 -0.7(6) . . . . ?
Ti1 C1 C2 C7 120.2(4) . . . . ?
C5 C1 C2 Ti1 64.3(3) . . . . ?
C6 C1 C2 Ti1 -120.9(4) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
C7 C2 C3 C4 175.7(3) . . . . ?
Ti1 C2 C3 C4 -64.5(3) . . . . ?
C1 C2 C3 C8 -176.4(4) . . . . ?
C7 C2 C3 C8 -0.6(6) . . . . ?
Ti1 C2 C3 C8 119.1(4) . . . . ?
C1 C2 C3 Ti1 64.4(3) . . . . ?
C7 C2 C3 Ti1 -119.8(4) . . . . ?
C2 C3 C4 C5 -0.1(4) . . . . ?
C8 C3 C4 C5 176.3(4) . . . . ?
Ti1 C3 C4 C5 -64.8(3) . . . . ?
C2 C3 C4 C9 -174.2(4) . . . . ?
C8 C3 C4 C9 2.1(6) . . . . ?
Ti1 C3 C4 C9 121.0(4) . . . . ?
C2 C3 C4 Ti1 64.7(3) . . . . ?
C8 C3 C4 Ti1 -118.9(4) . . . . ?
C2 C1 C5 C4 -0.2(4) . . . . ?
C6 C1 C5 C4 -175.2(3) . . . . ?
Ti1 C1 C5 C4 63.9(3) . . . . ?
C2 C1 C5 C10 176.6(4) . . . . ?
C6 C1 C5 C10 1.6(6) . . . . ?
Ti1 C1 C5 C10 -119.3(4) . . . . ?
C2 C1 C5 Ti1 -64.2(3) . . . . ?
C6 C1 C5 Ti1 120.9(4) . . . . ?
C3 C4 C5 C1 0.2(4) . . . . ?
C9 C4 C5 C1 174.4(4) . . . . ?
Ti1 C4 C5 C1 -64.3(3) . . . . ?
C3 C4 C5 C10 -176.6(4) . . . . ?
C9 C4 C5 C10 -2.4(6) . . . . ?
Ti1 C4 C5 C10 118.9(4) . . . . ?
C3 C4 C5 Ti1 64.5(3) . . . . ?
C9 C4 C5 Ti1 -121.3(4) . . . . ?
B5 B6 C11 C12 -39.1(4) . . . . ?
B9 B6 C11 C12 104.3(4) . . . . ?
B3 B6 C11 C12 1.1(5) . . . . ?
B2 B6 C11 C12 64.7(4) . . . . ?
B5 B6 C11 B9 -143.4(4) . . . . ?
B3 B6 C11 B9 -103.2(4) . . . . ?
B2 B6 C11 B9 -39.6(3) . . . . ?
B5 B6 C11 B10 -106.6(4) . . . . ?
B9 B6 C11 B10 36.8(4) . . . . ?
B3 B6 C11 B10 -66.4(5) . . . . ?
B2 B6 C11 B10 -2.8(5) . . . . ?
B9 B6 C11 B5 143.4(4) . . . . ?
B3 B6 C11 B5 40.2(3) . . . . ?
B2 B6 C11 B5 103.8(4) . . . . ?
B10 B9 C11 C12 38.5(3) . . . . ?
B8 B9 C11 C12 -1.4(4) . . . . ?
B2 B9 C11 C12 -64.3(4) . . . . ?
B6 B9 C11 C12 -104.3(4) . . . . ?
B10 B9 C11 B6 142.8(4) . . . . ?
B8 B9 C11 B6 102.9(3) . . . . ?
B2 B9 C11 B6 39.9(3) . . . . ?
B8 B9 C11 B10 -39.9(3) . . . . ?
B2 B9 C11 B10 -102.9(4) . . . . ?
B6 B9 C11 B10 -142.8(4) . . . . ?
B10 B9 C11 B5 106.3(4) . . . . ?
B8 B9 C11 B5 66.4(5) . . . . ?
B2 B9 C11 B5 3.4(5) . . . . ?
B6 B9 C11 B5 -36.5(4) . . . . ?
B8 B10 C11 C12 -97.9(4) . . . . ?
B7 B10 C11 C12 -35.0(3) . . . . ?
B9 B10 C11 C12 -138.6(4) . . . . ?
C12 B10 C11 B6 101.2(4) . . . . ?
B8 B10 C11 B6 3.3(5) . . . . ?
B7 B10 C11 B6 66.3(5) . . . . ?
B9 B10 C11 B6 -37.4(4) . . . . ?
C12 B10 C11 B9 138.6(4) . . . . ?
B8 B10 C11 B9 40.6(3) . . . . ?
B7 B10 C11 B9 103.6(4) . . . . ?
C12 B10 C11 B5 30.3(3) . . . . ?
B8 B10 C11 B5 -67.7(4) . . . . ?
B7 B10 C11 B5 -4.7(5) . . . . ?
B9 B10 C11 B5 -108.3(4) . . . . ?
B3 B5 C11 C12 97.5(4) . . . . ?
B6 B5 C11 C12 138.0(4) . . . . ?
B4 B5 C11 C12 35.1(3) . . . . ?
C12 B5 C11 B6 -138.0(4) . . . . ?
B3 B5 C11 B6 -40.5(3) . . . . ?
B4 B5 C11 B6 -103.0(4) . . . . ?
C12 B5 C11 B9 -101.0(4) . . . . ?
B3 B5 C11 B9 -3.5(5) . . . . ?
B6 B5 C11 B9 37.0(4) . . . . ?
B4 B5 C11 B9 -66.0(5) . . . . ?
C12 B5 C11 B10 -30.2(4) . . . . ?
B3 B5 C11 B10 67.3(4) . . . . ?
B6 B5 C11 B10 107.8(4) . . . . ?
B4 B5 C11 B10 4.8(5) . . . . ?
B6 C11 C12 B7 -70.2(5) . . . . ?
B9 C11 C12 B7 -0.4(5) . . . . ?
B10 C11 C12 B7 38.8(3) . . . . ?
B5 C11 C12 B7 -110.0(4) . . . . ?
B6 C11 C12 B4 0.0(5) . . . . ?
B9 C11 C12 B4 69.8(5) . . . . ?
B10 C11 C12 B4 109.0(4) . . . . ?
B5 C11 C12 B4 -39.8(4) . . . . ?
B6 C11 C12 B10 -108.9(4) . . . . ?
B9 C11 C12 B10 -39.2(3) . . . . ?
B5 C11 C12 B10 -148.7(4) . . . . ?
B6 C11 C12 B5 39.8(4) . . . . ?
B9 C11 C12 B5 109.6(4) . . . . ?
B10 C11 C12 B5 148.7(4) . . . . ?
B10 B7 C12 C11 -38.2(3) . . . . ?
B8 B7 C12 C11 2.0(4) . . . . ?
B4 B7 C12 C11 105.0(4) . . . . ?
B1 B7 C12 C11 65.3(4) . . . . ?
B10 B7 C12 B4 -143.2(3) . . . . ?
B8 B7 C12 B4 -103.0(3) . . . . ?
B1 B7 C12 B4 -39.7(3) . . . . ?
B8 B7 C12 B10 40.2(3) . . . . ?
B4 B7 C12 B10 143.2(3) . . . . ?
B1 B7 C12 B10 103.5(3) . . . . ?
B10 B7 C12 B5 -106.4(4) . . . . ?
B8 B7 C12 B5 -66.2(4) . . . . ?
B4 B7 C12 B5 36.8(4) . . . . ?
B1 B7 C12 B5 -2.9(5) . . . . ?
B5 B4 C12 C11 39.0(4) . . . . ?
B3 B4 C12 C11 -1.2(5) . . . . ?
B7 B4 C12 C11 -104.3(4) . . . . ?
B1 B4 C12 C11 -64.7(4) . . . . ?
B5 B4 C12 B7 143.3(4) . . . . ?
B3 B4 C12 B7 103.2(4) . . . . ?
B1 B4 C12 B7 39.6(3) . . . . ?
B5 B4 C12 B10 106.9(4) . . . . ?
B3 B4 C12 B10 66.7(5) . . . . ?
B7 B4 C12 B10 -36.5(4) . . . . ?
B1 B4 C12 B10 3.1(5) . . . . ?
B3 B4 C12 B5 -40.2(3) . . . . ?
B7 B4 C12 B5 -143.3(4) . . . . ?
B1 B4 C12 B5 -103.8(4) . . . . ?
B8 B10 C12 C11 98.3(4) . . . . ?
B7 B10 C12 C11 139.0(4) . . . . ?
B9 B10 C12 C11 35.4(3) . . . . ?
C11 B10 C12 B7 -139.0(4) . . . . ?
B8 B10 C12 B7 -40.8(3) . . . . ?
B9 B10 C12 B7 -103.6(4) . . . . ?
C11 B10 C12 B4 -101.9(4) . . . . ?
B8 B10 C12 B4 -3.6(5) . . . . ?
B7 B10 C12 B4 37.2(4) . . . . ?
B9 B10 C12 B4 -66.5(5) . . . . ?
C11 B10 C12 B5 -30.4(4) . . . . ?
B8 B10 C12 B5 67.9(5) . . . . ?
B7 B10 C12 B5 108.6(4) . . . . ?
B9 B10 C12 B5 5.0(5) . . . . ?
B3 B5 C12 C11 -98.0(4) . . . . ?
B6 B5 C12 C11 -35.4(3) . . . . ?
B4 B5 C12 C11 -138.4(4) . . . . ?
C11 B5 C12 B7 101.2(4) . . . . ?
B3 B5 C12 B7 3.2(5) . . . . ?
B6 B5 C12 B7 65.8(5) . . . . ?
B4 B5 C12 B7 -37.2(4) . . . . ?
C11 B5 C12 B4 138.4(4) . . . . ?
B3 B5 C12 B4 40.4(3) . . . . ?
B6 B5 C12 B4 103.0(4) . . . . ?
C11 B5 C12 B10 30.3(4) . . . . ?
B3 B5 C12 B10 -67.7(5) . . . . ?
B6 B5 C12 B10 -5.1(5) . . . . ?
B4 B5 C12 B10 -108.1(4) . . . . ?
B5 B3 S1 Ti1 -179.8(4) . . . . ?
B4 B3 S1 Ti1 106.0(3) . . . . ?
B6 B3 S1 Ti1 -105.4(3) . . . . ?
B1 B3 S1 Ti1 35.5(3) . . . . ?
B2 B3 S1 Ti1 -34.1(3) . . . . ?
B9 B2 S2 Ti1 179.9(4) . . . . ?
B6 B2 S2 Ti1 105.9(3) . . . . ?
B8 B2 S2 Ti1 -106.2(3) . . . . ?
B1 B2 S2 Ti1 -34.3(3) . . . . ?
B3 B2 S2 Ti1 35.8(3) . . . . ?
B7 B1 S3 Ti1 179.6(4) . . . . ?
B4 B1 S3 Ti1 -106.6(3) . . . . ?
B8 B1 S3 Ti1 105.7(3) . . . . ?
B2 B1 S3 Ti1 33.8(3) . . . . ?
B3 B1 S3 Ti1 -36.7(3) . . . . ?

_refine_diff_density_max         0.340
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.069

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

data_CPV
_database_code_depnum_ccdc_archive 'CCDC 2358617'
loop_
_audit_author_name
_audit_author_address
'Elias Jesu Packiam'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2024-05-28 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H24 B9 S3 V'
_chemical_formula_weight         412.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.449(2)
_cell_length_b                   14.2128(19)
_cell_length_c                   13.260(3)
_cell_angle_alpha                90
_cell_angle_beta                 92.289(7)
_cell_angle_gamma                90
_cell_volume                     1967.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    834
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      19.2

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_F_000             848
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.815
_shelx_estimated_absorpt_T_min   0.804
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Axs Kappa Apex2 ccd'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9436
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.101
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_full        25.039
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.959
_reflns_number_total             3337
_reflns_number_gt                1945
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0489P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3337
_refine_ls_number_parameters     255
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1322
_refine_ls_wR_factor_gt          0.1075
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2892(4) 0.7916(3) 0.1926(4) 0.0307(13) Uani 1 1 d . . . . .
C2 C 0.2785(4) 0.7773(3) 0.2963(4) 0.0345(14) Uani 1 1 d . . . . .
C3 C 0.1866(4) 0.7072(3) 0.3115(4) 0.0323(13) Uani 1 1 d . . . . .
C4 C 0.1370(4) 0.6796(3) 0.2144(5) 0.0328(14) Uani 1 1 d . . . . .
C5 C 0.2011(4) 0.7324(3) 0.1413(4) 0.0297(13) Uani 1 1 d . . . . .
C6 C 0.3869(5) 0.8521(3) 0.1434(5) 0.0547(18) Uani 1 1 d . . . . .
H6A H 0.459995 0.814508 0.128121 0.082 Uiso 1 1 calc R U . . .
H6B H 0.413034 0.901980 0.188447 0.082 Uiso 1 1 calc R U . . .
H6C H 0.350067 0.878338 0.082171 0.082 Uiso 1 1 calc R U . . .
C7 C 0.3557(5) 0.8266(4) 0.3794(5) 0.0598(19) Uani 1 1 d . . . . .
H7A H 0.302131 0.838479 0.435176 0.090 Uiso 1 1 calc R U . . .
H7B H 0.387556 0.885132 0.354480 0.090 Uiso 1 1 calc R U . . .
H7C H 0.426285 0.787426 0.401305 0.090 Uiso 1 1 calc R U . . .
C8 C 0.1543(6) 0.6633(4) 0.4112(5) 0.0594(19) Uani 1 1 d . . . . .
H8A H 0.219130 0.618363 0.430902 0.089 Uiso 1 1 calc R U . . .
H8B H 0.072844 0.632168 0.404107 0.089 Uiso 1 1 calc R U . . .
H8C H 0.150270 0.711427 0.461715 0.089 Uiso 1 1 calc R U . . .
C9 C 0.0430(5) 0.6021(3) 0.1921(5) 0.0520(18) Uani 1 1 d . . . . .
H9A H -0.008929 0.617916 0.133178 0.078 Uiso 1 1 calc R U . . .
H9B H -0.010719 0.594033 0.248534 0.078 Uiso 1 1 calc R U . . .
H9C H 0.088374 0.544660 0.180313 0.078 Uiso 1 1 calc R U . . .
C10 C 0.1873(5) 0.7200(4) 0.0295(4) 0.0493(16) Uani 1 1 d . . . . .
H10A H 0.183107 0.780609 -0.002475 0.074 Uiso 1 1 calc R U . . .
H10B H 0.110264 0.685582 0.012934 0.074 Uiso 1 1 calc R U . . .
H10C H 0.259707 0.685917 0.006127 0.074 Uiso 1 1 calc R U . . .
C11 C -0.2006(5) 1.1064(4) 0.3084(5) 0.0458(16) Uani 1 1 d D U . . .
C12 C -0.2339(5) 1.0957(3) 0.1936(5) 0.0400(15) Uani 1 1 d D U . . .
B1 B -0.1313(5) 0.9257(4) 0.1835(5) 0.0306(15) Uani 1 1 d . . . . .
B2 B -0.0083(5) 1.0064(4) 0.2297(5) 0.0336(16) Uani 1 1 d . . . . .
B3 B -0.0934(6) 0.9370(4) 0.3194(5) 0.0315(15) Uani 1 1 d . . . . .
B4 B -0.2535(6) 0.9201(5) 0.2730(6) 0.0404(18) Uani 1 1 d D . . . .
B5 B -0.2725(6) 0.9915(5) 0.1596(6) 0.0436(18) Uani 1 1 d . . . . .
B6 B -0.1179(6) 1.0386(4) 0.1316(5) 0.0431(18) Uani 1 1 d . . . . .
H6 H -0.086821 1.050290 0.054272 0.052 Uiso 1 1 calc R U . . .
B7 B -0.0792(6) 1.1192(4) 0.2283(6) 0.0461(19) Uani 1 1 d . . . . .
H7 H -0.027297 1.184819 0.213810 0.055 Uiso 1 1 calc R U . . .
B8 B -0.0574(7) 1.0559(4) 0.3424(6) 0.052(2) Uani 1 1 d . . . . .
H8 H 0.013056 1.078439 0.401432 0.063 Uiso 1 1 calc R U . . .
B9 B -0.2137(8) 1.0102(5) 0.3699(7) 0.052(2) Uani 1 1 d D . . . .
S1 S -0.07519(13) 0.81577(9) 0.12320(12) 0.0416(4) Uani 1 1 d . . . . .
S2 S 0.16220(12) 0.97762(9) 0.20879(14) 0.0504(5) Uani 1 1 d . . . . .
S3 S -0.00599(14) 0.83868(10) 0.38407(12) 0.0465(4) Uani 1 1 d . . . . .
V1 V 0.08470(7) 0.83568(5) 0.23646(7) 0.0236(2) Uani 1 1 d . . . . .
H4 H -0.294(4) 0.862(3) 0.291(4) 0.045(15) Uiso 1 1 d . . . . .
H5 H -0.334(4) 0.980(3) 0.097(4) 0.034(13) Uiso 1 1 d . . . . .
H9 H -0.228(5) 1.008(3) 0.441(4) 0.062(19) Uiso 1 1 d . . . . .
H11 H -0.225(4) 1.1657(19) 0.337(3) 0.033(9) Uiso 1 1 d D U . . .
H12 H -0.266(4) 1.153(2) 0.161(3) 0.045(10) Uiso 1 1 d D U . . .
H49 H -0.294(4) 0.985(3) 0.313(4) 0.14(3) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.399(7) . ?
C1 C5 1.404(6) . ?
C1 C6 1.503(7) . ?
C1 V1 2.323(4) . ?
C2 C3 1.404(7) . ?
C2 C7 1.511(7) . ?
C2 V1 2.300(4) . ?
C3 C4 1.424(7) . ?
C3 C8 1.512(7) . ?
C3 V1 2.318(4) . ?
C4 C5 1.415(7) . ?
C4 C9 1.498(6) . ?
C4 V1 2.306(4) . ?
C5 C10 1.494(7) . ?
C5 V1 2.313(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C12 1.555(8) . ?
C11 B9 1.600(9) . ?
C11 B7 1.696(9) . ?
C11 B8 1.704(8) . ?
C11 H11 0.961(19) . ?
C12 B5 1.596(8) . ?
C12 B7 1.695(8) . ?
C12 B6 1.699(8) . ?
C12 H12 0.982(19) . ?
B1 B6 1.753(8) . ?
B1 B5 1.765(8) . ?
B1 B4 1.780(9) . ?
B1 B2 1.811(8) . ?
B1 B3 1.837(9) . ?
B1 S1 1.860(6) . ?
B2 B8 1.748(10) . ?
B2 B6 1.759(9) . ?
B2 B7 1.766(8) . ?
B2 B3 1.807(9) . ?
B2 S2 1.859(6) . ?
B2 V1 2.614(5) . ?
B3 B8 1.756(9) . ?
B3 B4 1.776(8) . ?
B3 B9 1.782(9) . ?
B3 S3 1.860(6) . ?
B3 V1 2.629(6) . ?
B4 B5 1.818(10) . ?
B4 B9 1.850(11) . ?
B4 H4 0.97(5) . ?
B4 H49 1.15(2) . ?
B5 B6 1.801(9) . ?
B5 H5 1.04(4) . ?
B6 B7 1.756(10) . ?
B6 H6 1.1000 . ?
B7 B8 1.767(10) . ?
B7 H7 1.1000 . ?
B8 B9 1.808(11) . ?
B8 H8 1.1000 . ?
B9 H9 0.96(6) . ?
B9 H49 1.16(2) . ?
S1 V1 2.2194(16) . ?
S2 V1 2.2099(15) . ?
S3 V1 2.2088(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.2(4) . . ?
C2 C1 C6 126.3(5) . . ?
C5 C1 C6 125.2(5) . . ?
C2 C1 V1 71.5(2) . . ?
C5 C1 V1 72.0(2) . . ?
C6 C1 V1 127.0(2) . . ?
C1 C2 C3 109.1(5) . . ?
C1 C2 C7 126.0(5) . . ?
C3 C2 C7 124.9(5) . . ?
C1 C2 V1 73.3(2) . . ?
C3 C2 V1 73.0(2) . . ?
C7 C2 V1 121.4(2) . . ?
C2 C3 C4 107.0(5) . . ?
C2 C3 C8 126.6(5) . . ?
C4 C3 C8 126.2(5) . . ?
C2 C3 V1 71.6(2) . . ?
C4 C3 V1 71.6(2) . . ?
C8 C3 V1 125.9(3) . . ?
C5 C4 C3 108.0(4) . . ?
C5 C4 C9 125.4(5) . . ?
C3 C4 C9 126.4(5) . . ?
C5 C4 V1 72.4(3) . . ?
C3 C4 V1 72.5(2) . . ?
C9 C4 V1 125.1(3) . . ?
C1 C5 C4 107.8(5) . . ?
C1 C5 C10 125.9(5) . . ?
C4 C5 C10 126.0(5) . . ?
C1 C5 V1 72.8(2) . . ?
C4 C5 V1 71.9(3) . . ?
C10 C5 V1 125.7(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 . . ?
C12 C11 B9 113.3(5) . . ?
C12 C11 B7 62.7(4) . . ?
B9 C11 B7 119.4(4) . . ?
C12 C11 B8 112.2(5) . . ?
B9 C11 B8 66.3(4) . . ?
B7 C11 B8 62.6(4) . . ?
C12 C11 H11 115(3) . . ?
B9 C11 H11 121(3) . . ?
B7 C11 H11 111(3) . . ?
B8 C11 H11 120(3) . . ?
C11 C12 B5 114.3(5) . . ?
C11 C12 B7 62.7(4) . . ?
B5 C12 B7 119.1(4) . . ?
C11 C12 B6 112.7(4) . . ?
B5 C12 B6 66.2(4) . . ?
B7 C12 B6 62.3(4) . . ?
C11 C12 H12 114(3) . . ?
B5 C12 H12 125(3) . . ?
B7 C12 H12 105(3) . . ?
B6 C12 H12 115(3) . . ?
B6 B1 B5 61.6(4) . . ?
B6 B1 B4 111.9(4) . . ?
B5 B1 B4 61.7(4) . . ?
B6 B1 B2 59.1(3) . . ?
B5 B1 B2 107.6(4) . . ?
B4 B1 B2 108.7(4) . . ?
B6 B1 B3 106.7(4) . . ?
B5 B1 B3 106.0(4) . . ?
B4 B1 B3 58.8(4) . . ?
B2 B1 B3 59.4(3) . . ?
B6 B1 S1 124.6(4) . . ?
B5 B1 S1 130.0(4) . . ?
B4 B1 S1 119.7(4) . . ?
B2 B1 S1 116.5(3) . . ?
B3 B1 S1 115.8(4) . . ?
B8 B2 B6 108.9(4) . . ?
B8 B2 B7 60.4(4) . . ?
B6 B2 B7 59.7(4) . . ?
B8 B2 B3 59.2(4) . . ?
B6 B2 B3 107.8(4) . . ?
B7 B2 B3 106.6(4) . . ?
B8 B2 B1 108.4(4) . . ?
B6 B2 B1 58.8(3) . . ?
B7 B2 B1 106.2(4) . . ?
B3 B2 B1 61.0(3) . . ?
B8 B2 S2 122.1(4) . . ?
B6 B2 S2 123.1(5) . . ?
B7 B2 S2 127.0(4) . . ?
B3 B2 S2 118.5(4) . . ?
B1 B2 S2 118.8(4) . . ?
B8 B2 V1 117.8(4) . . ?
B6 B2 V1 119.8(4) . . ?
B7 B2 V1 176.7(4) . . ?
B3 B2 V1 70.3(3) . . ?
B1 B2 V1 71.4(2) . . ?
S2 B2 V1 56.21(15) . . ?
B8 B3 B4 112.5(4) . . ?
B8 B3 B9 61.5(4) . . ?
B4 B3 B9 62.7(4) . . ?
B8 B3 B2 58.7(4) . . ?
B4 B3 B2 109.1(5) . . ?
B9 B3 B2 107.5(4) . . ?
B8 B3 B1 106.9(4) . . ?
B4 B3 B1 59.0(3) . . ?
B9 B3 B1 107.0(4) . . ?
B2 B3 B1 59.6(3) . . ?
B8 B3 S3 123.0(4) . . ?
B4 B3 S3 119.8(4) . . ?
B9 B3 S3 127.3(5) . . ?
B2 B3 S3 117.9(4) . . ?
B1 B3 S3 118.0(4) . . ?
B8 B3 V1 116.7(4) . . ?
B4 B3 V1 117.0(4) . . ?
B9 B3 V1 176.8(4) . . ?
B2 B3 V1 69.4(3) . . ?
B1 B3 V1 70.7(3) . . ?
S3 B3 V1 55.84(15) . . ?
B3 B4 B1 62.2(3) . . ?
B3 B4 B5 106.3(4) . . ?
B1 B4 B5 58.7(4) . . ?
B3 B4 B9 58.8(4) . . ?
B1 B4 B9 106.5(5) . . ?
B5 B4 B9 101.7(5) . . ?
B3 B4 H4 117(3) . . ?
B1 B4 H4 122(3) . . ?
B5 B4 H4 130(3) . . ?
B9 B4 H4 121(3) . . ?
B3 B4 H49 95.1(15) . . ?
B1 B4 H49 124(4) . . ?
B5 B4 H49 85(4) . . ?
B9 B4 H49 37.1(12) . . ?
H4 B4 H49 114(5) . . ?
C12 B5 B1 103.9(4) . . ?
C12 B5 B6 59.6(4) . . ?
B1 B5 B6 58.9(3) . . ?
C12 B5 B4 105.4(5) . . ?
B1 B5 B4 59.6(3) . . ?
B6 B5 B4 108.0(4) . . ?
C12 B5 H5 121(2) . . ?
B1 B5 H5 123(2) . . ?
B6 B5 H5 115(3) . . ?
B4 B5 H5 128(2) . . ?
C12 B6 B1 100.2(4) . . ?
C12 B6 B7 58.8(4) . . ?
B1 B6 B7 109.3(5) . . ?
C12 B6 B2 102.8(5) . . ?
B1 B6 B2 62.1(3) . . ?
B7 B6 B2 60.3(4) . . ?
C12 B6 B5 54.2(3) . . ?
B1 B6 B5 59.5(3) . . ?
B7 B6 B5 105.9(5) . . ?
B2 B6 B5 108.3(5) . . ?
C12 B6 H6 128.4 . . ?
B1 B6 H6 122.4 . . ?
B7 B6 H6 120.9 . . ?
B2 B6 H6 121.4 . . ?
B5 B6 H6 123.3 . . ?
C12 B7 C11 54.6(3) . . ?
C12 B7 B6 58.9(3) . . ?
C11 B7 B6 103.4(4) . . ?
C12 B7 B2 102.7(4) . . ?
C11 B7 B2 102.7(4) . . ?
B6 B7 B2 59.9(3) . . ?
C12 B7 B8 102.8(5) . . ?
C11 B7 B8 58.9(4) . . ?
B6 B7 B8 108.2(4) . . ?
B2 B7 B8 59.3(4) . . ?
C12 B7 H7 126.2 . . ?
C11 B7 H7 126.0 . . ?
B6 B7 H7 121.8 . . ?
B2 B7 H7 124.2 . . ?
B8 B7 H7 122.2 . . ?
C11 B8 B2 103.2(5) . . ?
C11 B8 B3 100.3(4) . . ?
B2 B8 B3 62.1(4) . . ?
C11 B8 B7 58.5(4) . . ?
B2 B8 B7 60.3(4) . . ?
B3 B8 B7 108.8(5) . . ?
C11 B8 B9 54.1(4) . . ?
B2 B8 B9 109.0(5) . . ?
B3 B8 B9 60.0(4) . . ?
B7 B8 B9 105.6(5) . . ?
C11 B8 H8 128.4 . . ?
B2 B8 H8 121.0 . . ?
B3 B8 H8 122.4 . . ?
B7 B8 H8 121.4 . . ?
B9 B8 H8 123.0 . . ?
C11 B9 B3 103.4(5) . . ?
C11 B9 B8 59.6(4) . . ?
B3 B9 B8 58.6(4) . . ?
C11 B9 B4 105.0(6) . . ?
B3 B9 B4 58.5(4) . . ?
B8 B9 B4 106.8(5) . . ?
C11 B9 H9 123(3) . . ?
B3 B9 H9 119(3) . . ?
B8 B9 H9 113(4) . . ?
B4 B9 H9 128(3) . . ?
C11 B9 H49 91(4) . . ?
B3 B9 H49 94.2(15) . . ?
B8 B9 H49 128(4) . . ?
B4 B9 H49 36.5(12) . . ?
H9 B9 H49 120(5) . . ?
B1 S1 V1 81.01(19) . . ?
B2 S2 V1 79.42(17) . . ?
B3 S3 V1 80.0(2) . . ?
S3 V1 S2 107.61(7) . . ?
S3 V1 S1 105.31(7) . . ?
S2 V1 S1 105.96(7) . . ?
S3 V1 C2 95.98(15) . . ?
S2 V1 C2 93.62(13) . . ?
S1 V1 C2 144.68(13) . . ?
S3 V1 C4 104.08(15) . . ?
S2 V1 C4 140.06(14) . . ?
S1 V1 C4 88.13(13) . . ?
C2 V1 C4 59.12(16) . . ?
S3 V1 C5 138.52(14) . . ?
S2 V1 C5 106.54(14) . . ?
S1 V1 C5 87.01(13) . . ?
C2 V1 C5 58.96(18) . . ?
C4 V1 C5 35.68(17) . . ?
S3 V1 C3 80.83(13) . . ?
S2 V1 C3 128.70(14) . . ?
S1 V1 C3 120.70(14) . . ?
C2 V1 C3 35.39(16) . . ?
C4 V1 C3 35.87(17) . . ?
C5 V1 C3 59.45(18) . . ?
S3 V1 C1 131.18(15) . . ?
S2 V1 C1 81.82(12) . . ?
S1 V1 C1 118.12(15) . . ?
C2 V1 C1 35.21(17) . . ?
C4 V1 C1 58.92(16) . . ?
C5 V1 C1 35.24(16) . . ?
C3 V1 C1 58.91(17) . . ?
S3 V1 B2 80.82(16) . . ?
S2 V1 B2 44.37(13) . . ?
S1 V1 B2 80.00(14) . . ?
C2 V1 B2 131.89(17) . . ?
C4 V1 B2 168.0(2) . . ?
C5 V1 B2 140.7(2) . . ?
C3 V1 B2 155.5(2) . . ?
C1 V1 B2 125.88(17) . . ?
S3 V1 B3 44.17(14) . . ?
S2 V1 B3 80.78(14) . . ?
S1 V1 B3 80.02(14) . . ?
C2 V1 B3 132.97(19) . . ?
C4 V1 B3 139.06(19) . . ?
C5 V1 B3 166.52(18) . . ?
C3 V1 B3 124.93(19) . . ?
C1 V1 B3 157.84(18) . . ?
B2 V1 B3 40.31(19) . . ?

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 1.7(2) . . . . ?
C6 C1 C2 C3 -172.5(3) . . . . ?
V1 C1 C2 C3 64.73(14) . . . . ?
C5 C1 C2 C7 179.9(3) . . . . ?
C6 C1 C2 C7 5.8(4) . . . . ?
V1 C1 C2 C7 -117.0(3) . . . . ?
C5 C1 C2 V1 -63.0(2) . . . . ?
C6 C1 C2 V1 122.8(3) . . . . ?
C1 C2 C3 C4 -1.6(2) . . . . ?
C7 C2 C3 C4 -179.9(3) . . . . ?
V1 C2 C3 C4 63.3(2) . . . . ?
C1 C2 C3 C8 173.6(3) . . . . ?
C7 C2 C3 C8 -4.7(4) . . . . ?
V1 C2 C3 C8 -121.5(3) . . . . ?
C1 C2 C3 V1 -64.93(15) . . . . ?
C7 C2 C3 V1 116.8(3) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C8 C3 C4 C5 -174.3(4) . . . . ?
V1 C3 C4 C5 64.2(3) . . . . ?
C2 C3 C4 C9 175.5(4) . . . . ?
C8 C3 C4 C9 0.3(6) . . . . ?
V1 C3 C4 C9 -121.2(4) . . . . ?
C2 C3 C4 V1 -63.34(17) . . . . ?
C8 C3 C4 V1 121.5(3) . . . . ?
C2 C1 C5 C4 -1.1(4) . . . . ?
C6 C1 C5 C4 173.1(4) . . . . ?
V1 C1 C5 C4 -63.8(3) . . . . ?
C2 C1 C5 C10 -175.3(4) . . . . ?
C6 C1 C5 C10 -1.0(6) . . . . ?
V1 C1 C5 C10 122.0(4) . . . . ?
C2 C1 C5 V1 62.72(18) . . . . ?
C6 C1 C5 V1 -123.0(3) . . . . ?
C3 C4 C5 C1 0.1(4) . . . . ?
C9 C4 C5 C1 -174.5(4) . . . . ?
V1 C4 C5 C1 64.4(3) . . . . ?
C3 C4 C5 C10 174.3(4) . . . . ?
C9 C4 C5 C10 -0.4(7) . . . . ?
V1 C4 C5 C10 -121.5(4) . . . . ?
C3 C4 C5 V1 -64.3(3) . . . . ?
C9 C4 C5 V1 121.0(4) . . . . ?
B9 C11 C12 B5 -0.7(7) . . . . ?
B7 C11 C12 B5 111.6(5) . . . . ?
B8 C11 C12 B5 72.0(6) . . . . ?
B9 C11 C12 B7 -112.3(5) . . . . ?
B8 C11 C12 B7 -39.7(4) . . . . ?
B9 C11 C12 B6 -73.8(6) . . . . ?
B7 C11 C12 B6 38.6(4) . . . . ?
B8 C11 C12 B6 -1.1(6) . . . . ?
B6 B1 B2 B8 101.3(5) . . . . ?
B5 B1 B2 B8 61.8(6) . . . . ?
B4 B1 B2 B8 -3.5(6) . . . . ?
B3 B1 B2 B8 -36.7(4) . . . . ?
S1 B1 B2 B8 -142.4(4) . . . . ?
B5 B1 B2 B6 -39.5(5) . . . . ?
B4 B1 B2 B6 -104.9(5) . . . . ?
B3 B1 B2 B6 -138.1(4) . . . . ?
S1 B1 B2 B6 116.2(5) . . . . ?
B6 B1 B2 B7 37.8(5) . . . . ?
B5 B1 B2 B7 -1.7(6) . . . . ?
B4 B1 B2 B7 -67.1(6) . . . . ?
B3 B1 B2 B7 -100.3(5) . . . . ?
S1 B1 B2 B7 154.0(4) . . . . ?
B6 B1 B2 B3 138.1(4) . . . . ?
B5 B1 B2 B3 98.5(5) . . . . ?
B4 B1 B2 B3 33.2(4) . . . . ?
S1 B1 B2 B3 -105.7(4) . . . . ?
B6 B1 B2 S2 -113.3(5) . . . . ?
B5 B1 B2 S2 -152.9(4) . . . . ?
B4 B1 B2 S2 141.8(4) . . . . ?
B3 B1 B2 S2 108.6(5) . . . . ?
S1 B1 B2 S2 2.9(6) . . . . ?
B6 B1 B2 V1 -144.7(4) . . . . ?
B5 B1 B2 V1 175.8(4) . . . . ?
B4 B1 B2 V1 110.4(4) . . . . ?
B3 B1 B2 V1 77.2(3) . . . . ?
S1 B1 B2 V1 -28.5(3) . . . . ?
B6 B2 B3 B8 -101.8(5) . . . . ?
B7 B2 B3 B8 -38.9(4) . . . . ?
B1 B2 B3 B8 -138.7(4) . . . . ?
S2 B2 B3 B8 112.4(5) . . . . ?
V1 B2 B3 B8 142.2(4) . . . . ?
B8 B2 B3 B4 105.3(5) . . . . ?
B6 B2 B3 B4 3.5(6) . . . . ?
B7 B2 B3 B4 66.4(5) . . . . ?
B1 B2 B3 B4 -33.4(4) . . . . ?
S2 B2 B3 B4 -142.3(4) . . . . ?
V1 B2 B3 B4 -112.5(4) . . . . ?
B8 B2 B3 B9 38.9(5) . . . . ?
B6 B2 B3 B9 -62.9(6) . . . . ?
B7 B2 B3 B9 0.0(6) . . . . ?
B1 B2 B3 B9 -99.8(5) . . . . ?
S2 B2 B3 B9 151.3(4) . . . . ?
V1 B2 B3 B9 -178.9(5) . . . . ?
B8 B2 B3 B1 138.7(4) . . . . ?
B6 B2 B3 B1 36.9(4) . . . . ?
B7 B2 B3 B1 99.7(5) . . . . ?
S2 B2 B3 B1 -109.0(4) . . . . ?
V1 B2 B3 B1 -79.1(3) . . . . ?
B8 B2 B3 S3 -113.6(5) . . . . ?
B6 B2 B3 S3 144.7(4) . . . . ?
B7 B2 B3 S3 -152.5(4) . . . . ?
B1 B2 B3 S3 107.8(4) . . . . ?
S2 B2 B3 S3 -1.2(6) . . . . ?
V1 B2 B3 S3 28.6(3) . . . . ?
B8 B2 B3 V1 -142.2(4) . . . . ?
B6 B2 B3 V1 116.0(4) . . . . ?
B7 B2 B3 V1 178.9(4) . . . . ?
B1 B2 B3 V1 79.1(3) . . . . ?
S2 B2 B3 V1 -29.8(3) . . . . ?
B6 B1 B3 B8 -0.6(5) . . . . ?
B5 B1 B3 B8 -65.1(5) . . . . ?
B4 B1 B3 B8 -106.5(5) . . . . ?
B2 B1 B3 B8 36.2(4) . . . . ?
S1 B1 B3 B8 143.0(4) . . . . ?
B6 B1 B3 B4 105.9(4) . . . . ?
B5 B1 B3 B4 41.4(4) . . . . ?
B2 B1 B3 B4 142.7(4) . . . . ?
S1 B1 B3 B4 -110.5(4) . . . . ?
B6 B1 B3 B9 63.9(5) . . . . ?
B5 B1 B3 B9 -0.6(6) . . . . ?
B4 B1 B3 B9 -42.0(4) . . . . ?
B2 B1 B3 B9 100.7(5) . . . . ?
S1 B1 B3 B9 -152.5(4) . . . . ?
B6 B1 B3 B2 -36.8(4) . . . . ?
B5 B1 B3 B2 -101.3(4) . . . . ?
B4 B1 B3 B2 -142.7(4) . . . . ?
S1 B1 B3 B2 106.8(4) . . . . ?
B6 B1 B3 S3 -144.4(4) . . . . ?
B5 B1 B3 S3 151.1(4) . . . . ?
B4 B1 B3 S3 109.7(5) . . . . ?
B2 B1 B3 S3 -107.6(4) . . . . ?
S1 B1 B3 S3 -0.8(6) . . . . ?
B6 B1 B3 V1 -113.7(4) . . . . ?
B5 B1 B3 V1 -178.2(4) . . . . ?
B4 B1 B3 V1 140.4(3) . . . . ?
B2 B1 B3 V1 -76.9(3) . . . . ?
S1 B1 B3 V1 29.9(3) . . . . ?
B8 B3 B4 B1 96.8(5) . . . . ?
B9 B3 B4 B1 134.0(5) . . . . ?
B2 B3 B4 B1 33.6(4) . . . . ?
S3 B3 B4 B1 -106.7(5) . . . . ?
V1 B3 B4 B1 -42.4(4) . . . . ?
B8 B3 B4 B5 56.8(6) . . . . ?
B9 B3 B4 B5 94.0(5) . . . . ?
B2 B3 B4 B5 -6.4(6) . . . . ?
B1 B3 B4 B5 -40.0(4) . . . . ?
S3 B3 B4 B5 -146.7(4) . . . . ?
V1 B3 B4 B5 -82.4(5) . . . . ?
B8 B3 B4 B9 -37.2(5) . . . . ?
B2 B3 B4 B9 -100.4(5) . . . . ?
B1 B3 B4 B9 -134.0(5) . . . . ?
S3 B3 B4 B9 119.4(5) . . . . ?
V1 B3 B4 B9 -176.4(5) . . . . ?
B6 B1 B4 B3 -96.8(5) . . . . ?
B5 B1 B4 B3 -133.8(4) . . . . ?
B2 B1 B4 B3 -33.4(4) . . . . ?
S1 B1 B4 B3 103.9(4) . . . . ?
B6 B1 B4 B5 37.0(5) . . . . ?
B2 B1 B4 B5 100.4(4) . . . . ?
B3 B1 B4 B5 133.8(4) . . . . ?
S1 B1 B4 B5 -122.3(5) . . . . ?
B6 B1 B4 B9 -56.9(6) . . . . ?
B5 B1 B4 B9 -93.8(5) . . . . ?
B2 B1 B4 B9 6.6(6) . . . . ?
B3 B1 B4 B9 40.0(4) . . . . ?
S1 B1 B4 B9 143.9(4) . . . . ?
C11 C12 B5 B1 -64.9(6) . . . . ?
B7 C12 B5 B1 6.2(7) . . . . ?
B6 C12 B5 B1 40.3(4) . . . . ?
C11 C12 B5 B6 -105.2(5) . . . . ?
B7 C12 B5 B6 -34.1(5) . . . . ?
C11 C12 B5 B4 -3.1(6) . . . . ?
B7 C12 B5 B4 68.0(6) . . . . ?
B6 C12 B5 B4 102.1(5) . . . . ?
B6 B1 B5 C12 -40.7(5) . . . . ?
B4 B1 B5 C12 99.9(5) . . . . ?
B2 B1 B5 C12 -2.3(6) . . . . ?
B3 B1 B5 C12 60.0(6) . . . . ?
S1 B1 B5 C12 -153.7(5) . . . . ?
B4 B1 B5 B6 140.6(5) . . . . ?
B2 B1 B5 B6 38.4(5) . . . . ?
B3 B1 B5 B6 100.7(5) . . . . ?
S1 B1 B5 B6 -112.9(6) . . . . ?
B6 B1 B5 B4 -140.6(5) . . . . ?
B2 B1 B5 B4 -102.2(5) . . . . ?
B3 B1 B5 B4 -39.9(4) . . . . ?
S1 B1 B5 B4 106.4(6) . . . . ?
B3 B4 B5 C12 -55.6(5) . . . . ?
B1 B4 B5 C12 -97.3(5) . . . . ?
B9 B4 B5 C12 5.1(6) . . . . ?
B3 B4 B5 B1 41.7(4) . . . . ?
B9 B4 B5 B1 102.4(5) . . . . ?
B3 B4 B5 B6 6.9(6) . . . . ?
B1 B4 B5 B6 -34.8(4) . . . . ?
B9 B4 B5 B6 67.6(5) . . . . ?
C11 C12 B6 B1 67.6(5) . . . . ?
B5 C12 B6 B1 -40.0(4) . . . . ?
B7 C12 B6 B1 106.4(5) . . . . ?
C11 C12 B6 B7 -38.8(4) . . . . ?
B5 C12 B6 B7 -146.4(5) . . . . ?
C11 C12 B6 B2 4.2(6) . . . . ?
B5 C12 B6 B2 -103.4(5) . . . . ?
B7 C12 B6 B2 43.0(4) . . . . ?
C11 C12 B6 B5 107.6(5) . . . . ?
B7 C12 B6 B5 146.4(5) . . . . ?
B5 B1 B6 C12 37.2(4) . . . . ?
B4 B1 B6 C12 0.2(6) . . . . ?
B2 B1 B6 C12 -99.2(5) . . . . ?
B3 B1 B6 C12 -62.3(5) . . . . ?
S1 B1 B6 C12 158.2(4) . . . . ?
B5 B1 B6 B7 97.5(5) . . . . ?
B4 B1 B6 B7 60.5(6) . . . . ?
B2 B1 B6 B7 -38.9(4) . . . . ?
B3 B1 B6 B7 -1.9(6) . . . . ?
S1 B1 B6 B7 -141.5(4) . . . . ?
B5 B1 B6 B2 136.4(5) . . . . ?
B4 B1 B6 B2 99.4(5) . . . . ?
B3 B1 B6 B2 36.9(4) . . . . ?
S1 B1 B6 B2 -102.6(5) . . . . ?
B4 B1 B6 B5 -37.0(5) . . . . ?
B2 B1 B6 B5 -136.4(5) . . . . ?
B3 B1 B6 B5 -99.5(5) . . . . ?
S1 B1 B6 B5 121.0(5) . . . . ?
B8 B2 B6 C12 -5.7(5) . . . . ?
B7 B2 B6 C12 -42.1(4) . . . . ?
B3 B2 B6 C12 57.0(5) . . . . ?
B1 B2 B6 C12 94.9(4) . . . . ?
S2 B2 B6 C12 -159.0(4) . . . . ?
V1 B2 B6 C12 134.1(4) . . . . ?
B8 B2 B6 B1 -100.6(5) . . . . ?
B7 B2 B6 B1 -137.0(5) . . . . ?
B3 B2 B6 B1 -37.9(4) . . . . ?
S2 B2 B6 B1 106.1(4) . . . . ?
V1 B2 B6 B1 39.1(4) . . . . ?
B8 B2 B6 B7 36.4(4) . . . . ?
B3 B2 B6 B7 99.1(5) . . . . ?
B1 B2 B6 B7 137.0(5) . . . . ?
S2 B2 B6 B7 -116.9(5) . . . . ?
V1 B2 B6 B7 176.2(5) . . . . ?
B8 B2 B6 B5 -61.8(5) . . . . ?
B7 B2 B6 B5 -98.3(5) . . . . ?
B3 B2 B6 B5 0.9(6) . . . . ?
B1 B2 B6 B5 38.8(4) . . . . ?
S2 B2 B6 B5 144.8(4) . . . . ?
V1 B2 B6 B5 77.9(5) . . . . ?
B1 B5 B6 C12 -132.8(5) . . . . ?
B4 B5 B6 C12 -97.7(5) . . . . ?
C12 B5 B6 B1 132.8(5) . . . . ?
B4 B5 B6 B1 35.1(4) . . . . ?
C12 B5 B6 B7 29.5(4) . . . . ?
B1 B5 B6 B7 -103.3(5) . . . . ?
B4 B5 B6 B7 -68.2(5) . . . . ?
C12 B5 B6 B2 92.8(5) . . . . ?
B1 B5 B6 B2 -39.9(4) . . . . ?
B4 B5 B6 B2 -4.8(6) . . . . ?
B5 C12 B7 C11 -104.0(6) . . . . ?
B6 C12 B7 C11 -139.5(4) . . . . ?
C11 C12 B7 B6 139.5(4) . . . . ?
B5 C12 B7 B6 35.4(6) . . . . ?
C11 C12 B7 B2 96.7(5) . . . . ?
B5 C12 B7 B2 -7.3(7) . . . . ?
B6 C12 B7 B2 -42.7(4) . . . . ?
C11 C12 B7 B8 35.8(4) . . . . ?
B5 C12 B7 B8 -68.3(7) . . . . ?
B6 C12 B7 B8 -103.7(5) . . . . ?
B9 C11 B7 C12 102.6(6) . . . . ?
B8 C11 B7 C12 138.3(4) . . . . ?
C12 C11 B7 B6 -34.9(4) . . . . ?
B9 C11 B7 B6 67.7(7) . . . . ?
B8 C11 B7 B6 103.3(5) . . . . ?
C12 C11 B7 B2 -96.6(5) . . . . ?
B9 C11 B7 B2 6.0(7) . . . . ?
B8 C11 B7 B2 41.6(4) . . . . ?
C12 C11 B7 B8 -138.3(4) . . . . ?
B9 C11 B7 B8 -35.6(6) . . . . ?
B1 B6 B7 C12 -90.5(5) . . . . ?
B2 B6 B7 C12 -130.1(5) . . . . ?
B5 B6 B7 C12 -27.8(4) . . . . ?
C12 B6 B7 C11 33.0(4) . . . . ?
B1 B6 B7 C11 -57.5(5) . . . . ?
B2 B6 B7 C11 -97.1(5) . . . . ?
B5 B6 B7 C11 5.2(5) . . . . ?
C12 B6 B7 B2 130.1(5) . . . . ?
B1 B6 B7 B2 39.6(4) . . . . ?
B5 B6 B7 B2 102.3(5) . . . . ?
C12 B6 B7 B8 94.3(5) . . . . ?
B1 B6 B7 B8 3.8(6) . . . . ?
B2 B6 B7 B8 -35.8(4) . . . . ?
B5 B6 B7 B8 66.5(5) . . . . ?
B8 B2 B7 C12 -97.5(5) . . . . ?
B6 B2 B7 C12 42.2(4) . . . . ?
B3 B2 B7 C12 -59.1(6) . . . . ?
B1 B2 B7 C12 4.8(6) . . . . ?
S2 B2 B7 C12 152.8(5) . . . . ?
B8 B2 B7 C11 -41.4(4) . . . . ?
B6 B2 B7 C11 98.3(5) . . . . ?
B3 B2 B7 C11 -3.0(6) . . . . ?
B1 B2 B7 C11 60.9(6) . . . . ?
S2 B2 B7 C11 -151.1(5) . . . . ?
B8 B2 B7 B6 -139.7(5) . . . . ?
B3 B2 B7 B6 -101.3(5) . . . . ?
B1 B2 B7 B6 -37.4(4) . . . . ?
S2 B2 B7 B6 110.6(6) . . . . ?
B6 B2 B7 B8 139.7(5) . . . . ?
B3 B2 B7 B8 38.4(4) . . . . ?
B1 B2 B7 B8 102.3(5) . . . . ?
S2 B2 B7 B8 -109.7(6) . . . . ?
C12 C11 B8 B2 -2.6(6) . . . . ?
B9 C11 B8 B2 104.1(5) . . . . ?
B7 C11 B8 B2 -42.3(4) . . . . ?
C12 C11 B8 B3 -66.1(6) . . . . ?
B9 C11 B8 B3 40.6(5) . . . . ?
B7 C11 B8 B3 -105.8(5) . . . . ?
C12 C11 B8 B7 39.7(4) . . . . ?
B9 C11 B8 B7 146.4(5) . . . . ?
C12 C11 B8 B9 -106.7(5) . . . . ?
B7 C11 B8 B9 -146.4(5) . . . . ?
B6 B2 B8 C11 5.1(6) . . . . ?
B7 B2 B8 C11 41.3(4) . . . . ?
B3 B2 B8 C11 -94.8(5) . . . . ?
B1 B2 B8 C11 -57.3(5) . . . . ?
S2 B2 B8 C11 158.8(4) . . . . ?
V1 B2 B8 C11 -135.5(4) . . . . ?
B6 B2 B8 B3 99.9(4) . . . . ?
B7 B2 B8 B3 136.1(4) . . . . ?
B1 B2 B8 B3 37.5(4) . . . . ?
S2 B2 B8 B3 -106.4(5) . . . . ?
V1 B2 B8 B3 -40.7(4) . . . . ?
B6 B2 B8 B7 -36.2(4) . . . . ?
B3 B2 B8 B7 -136.1(4) . . . . ?
B1 B2 B8 B7 -98.6(5) . . . . ?
S2 B2 B8 B7 117.5(5) . . . . ?
V1 B2 B8 B7 -176.8(4) . . . . ?
B6 B2 B8 B9 61.3(6) . . . . ?
B7 B2 B8 B9 97.5(5) . . . . ?
B3 B2 B8 B9 -38.6(4) . . . . ?
B1 B2 B8 B9 -1.1(6) . . . . ?
S2 B2 B8 B9 -145.0(4) . . . . ?
V1 B2 B8 B9 -79.3(5) . . . . ?
B4 B3 B8 C11 0.2(7) . . . . ?
B9 B3 B8 C11 -37.5(5) . . . . ?
B2 B3 B8 C11 99.6(5) . . . . ?
B1 B3 B8 C11 63.0(5) . . . . ?
S3 B3 B8 C11 -155.5(4) . . . . ?
V1 B3 B8 C11 139.5(4) . . . . ?
B4 B3 B8 B2 -99.4(5) . . . . ?
B9 B3 B8 B2 -137.0(5) . . . . ?
B1 B3 B8 B2 -36.5(4) . . . . ?
S3 B3 B8 B2 105.0(5) . . . . ?
V1 B3 B8 B2 40.0(4) . . . . ?
B4 B3 B8 B7 -59.9(6) . . . . ?
B9 B3 B8 B7 -97.5(5) . . . . ?
B2 B3 B8 B7 39.5(4) . . . . ?
B1 B3 B8 B7 3.0(6) . . . . ?
S3 B3 B8 B7 144.5(4) . . . . ?
V1 B3 B8 B7 79.5(5) . . . . ?
B4 B3 B8 B9 37.7(5) . . . . ?
B2 B3 B8 B9 137.0(5) . . . . ?
B1 B3 B8 B9 100.5(5) . . . . ?
S3 B3 B8 B9 -118.0(6) . . . . ?
V1 B3 B8 B9 177.0(5) . . . . ?
C12 B7 B8 C11 -33.8(4) . . . . ?
B6 B7 B8 C11 -95.0(5) . . . . ?
B2 B7 B8 C11 -131.1(4) . . . . ?
C12 B7 B8 B2 97.3(4) . . . . ?
C11 B7 B8 B2 131.1(4) . . . . ?
B6 B7 B8 B2 36.1(4) . . . . ?
C12 B7 B8 B3 57.0(5) . . . . ?
C11 B7 B8 B3 90.8(5) . . . . ?
B6 B7 B8 B3 -4.2(6) . . . . ?
B2 B7 B8 B3 -40.3(4) . . . . ?
C12 B7 B8 B9 -6.0(6) . . . . ?
C11 B7 B8 B9 27.8(4) . . . . ?
B6 B7 B8 B9 -67.2(5) . . . . ?
B2 B7 B8 B9 -103.3(5) . . . . ?
C12 C11 B9 B3 64.6(6) . . . . ?
B7 C11 B9 B3 -6.0(8) . . . . ?
B8 C11 B9 B3 -40.4(5) . . . . ?
C12 C11 B9 B8 105.0(5) . . . . ?
B7 C11 B9 B8 34.4(6) . . . . ?
C12 C11 B9 B4 4.1(7) . . . . ?
B7 C11 B9 B4 -66.5(7) . . . . ?
B8 C11 B9 B4 -100.9(5) . . . . ?
B8 B3 B9 C11 41.0(5) . . . . ?
B4 B3 B9 C11 -99.6(6) . . . . ?
B2 B3 B9 C11 3.3(7) . . . . ?
B1 B3 B9 C11 -59.4(6) . . . . ?
S3 B3 B9 C11 152.4(5) . . . . ?
B4 B3 B9 B8 -140.5(5) . . . . ?
B2 B3 B9 B8 -37.7(5) . . . . ?
B1 B3 B9 B8 -100.4(5) . . . . ?
S3 B3 B9 B8 111.4(6) . . . . ?
B8 B3 B9 B4 140.5(5) . . . . ?
B2 B3 B9 B4 102.9(5) . . . . ?
B1 B3 B9 B4 40.2(4) . . . . ?
S3 B3 B9 B4 -108.0(6) . . . . ?
B2 B8 B9 C11 -92.8(5) . . . . ?
B3 B8 B9 C11 -132.3(5) . . . . ?
B7 B8 B9 C11 -29.4(4) . . . . ?
C11 B8 B9 B3 132.3(5) . . . . ?
B2 B8 B9 B3 39.6(4) . . . . ?
B7 B8 B9 B3 103.0(5) . . . . ?
C11 B8 B9 B4 97.9(6) . . . . ?
B2 B8 B9 B4 5.1(6) . . . . ?
B3 B8 B9 B4 -34.5(4) . . . . ?
B7 B8 B9 B4 68.5(5) . . . . ?
B3 B4 B9 C11 96.7(5) . . . . ?
B1 B4 B9 C11 55.1(6) . . . . ?
B5 B4 B9 C11 -5.4(6) . . . . ?
B1 B4 B9 B3 -41.6(4) . . . . ?
B5 B4 B9 B3 -102.2(5) . . . . ?
B3 B4 B9 B8 34.5(4) . . . . ?
B1 B4 B9 B8 -7.1(6) . . . . ?
B5 B4 B9 B8 -67.7(5) . . . . ?
B6 B1 S1 V1 101.9(4) . . . . ?
B5 B1 S1 V1 -178.1(5) . . . . ?
B4 B1 S1 V1 -101.6(4) . . . . ?
B2 B1 S1 V1 32.6(4) . . . . ?
B3 B1 S1 V1 -34.4(3) . . . . ?
B8 B2 S2 V1 104.0(5) . . . . ?
B6 B2 S2 V1 -106.1(4) . . . . ?
B7 B2 S2 V1 179.1(6) . . . . ?
B3 B2 S2 V1 34.3(4) . . . . ?
B1 B2 S2 V1 -36.4(4) . . . . ?
B8 B3 S3 V1 -101.9(5) . . . . ?
B4 B3 S3 V1 104.1(4) . . . . ?
B9 B3 S3 V1 -179.2(6) . . . . ?
B2 B3 S3 V1 -32.8(4) . . . . ?
B1 B3 S3 V1 35.7(4) . . . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.086


# start Validation Reply Form
_vrf_PLAT029_CPV                 
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.959 Why?  
RESPONSE:Data collection strategy was set for 100% completion.
The missing reflections might have been rejected during
the integration of frames.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_DP4
_database_code_depnum_ccdc_archive 'CCDC 2358616'
loop_
_audit_author_name
_audit_author_address
'Elias Jesu Packiam'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2024-05-28 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H14 B10 S3 Ti'
_chemical_formula_weight         350.36

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'

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

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

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

_cell_length_a                   13.4518(6)
_cell_length_b                   12.5002(6)
_cell_length_c                   19.0272(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3199.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8235
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      25.0

_exptl_crystal_description       square
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_F_000             1408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.903
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Apex2 CCD'
_diffrn_measurement_method       'ω and φ scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21224
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.141
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_full        25.104
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             2840
_reflns_number_gt                2406
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2019/2 (Sheldrick, 2019)'

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+2.3738P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2840
_refine_ls_number_parameters     244
_refine_ls_number_restraints     315
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0290
_refine_ls_wR_factor_ref         0.0764
_refine_ls_wR_factor_gt          0.0709
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.011
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.7763(7) -0.0506(6) 0.5018(3) 0.0478(18) Uani 0.674(9) 1 d D U P A 1
H1 H 0.808372 -0.102810 0.475371 0.057 Uiso 0.674(9) 1 calc R U P A 1
C2 C 0.6798(6) -0.0567(6) 0.5279(4) 0.0473(18) Uani 0.674(9) 1 d D U P A 1
H2 H 0.636142 -0.113695 0.522184 0.057 Uiso 0.674(9) 1 calc R U P A 1
C3 C 0.6604(4) 0.0387(7) 0.5645(3) 0.0444(16) Uani 0.674(9) 1 d D U P A 1
H3 H 0.601360 0.055685 0.587409 0.053 Uiso 0.674(9) 1 calc R U P A 1
C4 C 0.7447(6) 0.1035(4) 0.5606(3) 0.0437(15) Uani 0.674(9) 1 d D U P A 1
H4 H 0.751795 0.171339 0.580079 0.052 Uiso 0.674(9) 1 calc R U P A 1
C5 C 0.8167(4) 0.0476(8) 0.5221(4) 0.0471(18) Uani 0.674(9) 1 d D U P A 1
H5 H 0.880402 0.071807 0.511746 0.056 Uiso 0.674(9) 1 calc R U P A 1
C1' C 0.7310(13) -0.0744(9) 0.5038(8) 0.044(3) Uani 0.326(9) 1 d D U P A 2
H1' H 0.724914 -0.140976 0.482491 0.053 Uiso 0.326(9) 1 calc R U P A 2
C2' C 0.6582(9) -0.0230(14) 0.5441(9) 0.044(3) Uani 0.326(9) 1 d D U P A 2
H2' H 0.594974 -0.048811 0.554061 0.053 Uiso 0.326(9) 1 calc R U P A 2
C3' C 0.6979(14) 0.0734(11) 0.5663(7) 0.045(3) Uani 0.326(9) 1 d D U P A 2
H3' H 0.665831 0.123364 0.594539 0.054 Uiso 0.326(9) 1 calc R U P A 2
C4' C 0.7935(13) 0.0833(11) 0.5393(8) 0.044(3) Uani 0.326(9) 1 d D U P A 2
H4' H 0.835742 0.141394 0.545704 0.053 Uiso 0.326(9) 1 calc R U P A 2
C5' C 0.8147(8) -0.0079(14) 0.5014(7) 0.043(3) Uani 0.326(9) 1 d D U P A 2
H5' H 0.874057 -0.022611 0.478296 0.051 Uiso 0.326(9) 1 calc R U P A 2
C6 C 0.57512(18) 0.32606(19) 0.24207(13) 0.0376(6) Uani 1 1 d D U . . .
C7 C 0.48903(18) 0.23493(19) 0.23558(13) 0.0380(6) Uani 1 1 d D U . . .
B1 B 0.56934(18) 0.21790(19) 0.36776(13) 0.0275(5) Uani 1 1 d . . . . .
B7 B 0.4994(2) 0.3036(2) 0.31276(15) 0.0361(6) Uani 1 1 d . . . . .
H7 H 0.444150 0.360307 0.333522 0.043 Uiso 1 1 calc R U . . .
B8 B 0.62984(19) 0.3248(2) 0.32139(14) 0.0336(6) Uani 1 1 d . . . . .
H8 H 0.659468 0.395365 0.348861 0.040 Uiso 1 1 calc R U . . .
B2 B 0.69012(18) 0.1974(2) 0.32502(13) 0.0297(6) Uani 1 1 d . . . . .
B3 B 0.59433(19) 0.0952(2) 0.31758(13) 0.0291(5) Uani 1 1 d . . . . .
B6 B 0.47750(19) 0.1633(2) 0.30998(15) 0.0346(6) Uani 1 1 d . . . . .
H6 H 0.407951 0.128537 0.330056 0.041 Uiso 1 1 calc R U . . .
B9 B 0.6900(2) 0.2717(2) 0.24526(15) 0.0387(7) Uani 1 1 d . . . . .
H9 H 0.757874 0.308312 0.223749 0.046 Uiso 1 1 calc R U . . .
B4 B 0.6684(2) 0.1308(2) 0.24278(14) 0.0389(6) Uani 1 1 d . . . . .
H4A H 0.722996 0.074868 0.220444 0.047 Uiso 1 1 calc R U . . .
B5 B 0.5375(2) 0.1109(2) 0.23371(15) 0.0399(7) Uani 1 1 d . . . . .
H5A H 0.506023 0.042887 0.204587 0.048 Uiso 1 1 calc R U . . .
B10 B 0.5974(2) 0.2167(2) 0.18919(15) 0.0436(7) Uani 1 1 d . . . . .
H10 H 0.604352 0.218270 0.131595 0.052 Uiso 1 1 calc R U . . .
S1 S 0.60840(5) -0.03235(4) 0.36595(3) 0.03585(16) Uani 1 1 d . . . . .
S2 S 0.56059(4) 0.21214(5) 0.46438(3) 0.03596(16) Uani 1 1 d . . . . .
S3 S 0.79977(4) 0.17258(6) 0.38126(3) 0.03970(17) Uani 1 1 d . . . . .
Ti1 Ti 0.68190(3) 0.08295(3) 0.44599(2) 0.02735(13) Uani 1 1 d . . . . .
H6A H 0.5629(17) 0.3900(15) 0.2167(12) 0.039(6) Uiso 1 1 d D U . . .
H7A H 0.4327(15) 0.254(2) 0.2068(12) 0.046(6) Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.392(8) . ?
C1 C5 1.396(8) . ?
C1 Ti1 2.351(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.405(8) . ?
C2 Ti1 2.340(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.396(7) . ?
C3 Ti1 2.340(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.401(8) . ?
C4 Ti1 2.353(5) . ?
C4 H4 0.9300 . ?
C5 Ti1 2.361(6) . ?
C5 H5 0.9300 . ?
C1' C2' 1.399(13) . ?
C1' C5' 1.400(13) . ?
C1' Ti1 2.349(13) . ?
C1' H1' 0.9300 . ?
C2' C3' 1.384(14) . ?
C2' Ti1 2.310(14) . ?
C2' H2' 0.9300 . ?
C3' C4' 1.390(13) . ?
C3' Ti1 2.301(13) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.379(13) . ?
C4' Ti1 2.325(13) . ?
C4' H4' 0.9300 . ?
C5' Ti1 2.364(12) . ?
C5' H5' 0.9300 . ?
C6 C7 1.629(3) . ?
C6 B8 1.679(3) . ?
C6 B9 1.690(4) . ?
C6 B7 1.711(4) . ?
C6 B10 1.723(4) . ?
C6 H6A 0.947(16) . ?
C7 B6 1.682(4) . ?
C7 B5 1.682(4) . ?
C7 B7 1.707(4) . ?
C7 B10 1.719(4) . ?
C7 H7A 0.963(16) . ?
B1 B7 1.769(4) . ?
B1 B6 1.789(3) . ?
B1 B8 1.796(3) . ?
B1 B2 1.835(3) . ?
B1 B3 1.837(3) . ?
B1 S2 1.843(3) . ?
B1 Ti1 2.712(2) . ?
B7 B6 1.779(4) . ?
B7 B8 1.783(4) . ?
B7 H7 1.1000 . ?
B8 B9 1.787(4) . ?
B8 B2 1.789(4) . ?
B8 H8 1.1000 . ?
B2 B9 1.779(4) . ?
B2 B4 1.796(4) . ?
B2 B3 1.820(3) . ?
B2 S3 1.848(3) . ?
B2 Ti1 2.712(3) . ?
B3 B5 1.780(4) . ?
B3 B4 1.793(4) . ?
B3 B6 1.793(4) . ?
B3 S1 1.851(3) . ?
B3 Ti1 2.717(3) . ?
B6 B5 1.785(4) . ?
B6 H6 1.1000 . ?
B9 B10 1.778(4) . ?
B9 B4 1.785(4) . ?
B9 H9 1.1000 . ?
B4 B10 1.762(4) . ?
B4 B5 1.786(4) . ?
B4 H4A 1.1000 . ?
B5 B10 1.765(4) . ?
B5 H5A 1.1000 . ?
B10 H10 1.1000 . ?
S1 Ti1 2.3182(7) . ?
S2 Ti1 2.3223(7) . ?
S3 Ti1 2.2992(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C5 108.2(4) . . ?
C2 C1 Ti1 72.3(3) . . ?
C5 C1 Ti1 73.2(3) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 H1 125.9 . . ?
Ti1 C1 H1 120.3 . . ?
C1 C2 C3 107.7(5) . . ?
C1 C2 Ti1 73.1(3) . . ?
C3 C2 Ti1 72.5(3) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Ti1 C2 H2 120.0 . . ?
C4 C3 C2 108.3(5) . . ?
C4 C3 Ti1 73.2(3) . . ?
C2 C3 Ti1 72.5(3) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Ti1 C3 H3 120.2 . . ?
C3 C4 C5 107.4(5) . . ?
C3 C4 Ti1 72.2(3) . . ?
C5 C4 Ti1 73.0(3) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
Ti1 C4 H4 120.3 . . ?
C1 C5 C4 108.3(5) . . ?
C1 C5 Ti1 72.3(3) . . ?
C4 C5 Ti1 72.4(3) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
Ti1 C5 H5 121.2 . . ?
C2' C1' C5' 107.9(8) . . ?
C2' C1' Ti1 71.0(8) . . ?
C5' C1' Ti1 73.3(8) . . ?
C2' C1' H1' 126.0 . . ?
C5' C1' H1' 126.0 . . ?
Ti1 C1' H1' 121.3 . . ?
C3' C2' C1' 107.3(7) . . ?
C3' C2' Ti1 72.2(8) . . ?
C1' C2' Ti1 74.0(8) . . ?
C3' C2' H2' 126.4 . . ?
C1' C2' H2' 126.4 . . ?
Ti1 C2' H2' 119.3 . . ?
C2' C3' C4' 108.8(7) . . ?
C2' C3' Ti1 72.9(8) . . ?
C4' C3' Ti1 73.4(7) . . ?
C2' C3' H3' 125.6 . . ?
C4' C3' H3' 125.6 . . ?
Ti1 C3' H3' 119.8 . . ?
C5' C4' C3' 108.1(7) . . ?
C5' C4' Ti1 74.5(7) . . ?
C3' C4' Ti1 71.6(7) . . ?
C5' C4' H4' 125.9 . . ?
C3' C4' H4' 125.9 . . ?
Ti1 C4' H4' 119.8 . . ?
C4' C5' C1' 107.9(8) . . ?
C4' C5' Ti1 71.3(7) . . ?
C1' C5' Ti1 72.1(8) . . ?
C4' C5' H5' 126.1 . . ?
C1' C5' H5' 126.1 . . ?
Ti1 C5' H5' 122.2 . . ?
C7 C6 B8 111.92(18) . . ?
C7 C6 B9 111.82(19) . . ?
B8 C6 B9 64.09(16) . . ?
C7 C6 B7 61.40(16) . . ?
B8 C6 B7 63.45(15) . . ?
B9 C6 B7 116.79(18) . . ?
C7 C6 B10 61.63(16) . . ?
B8 C6 B10 116.18(19) . . ?
B9 C6 B10 62.80(17) . . ?
B7 C6 B10 115.63(19) . . ?
C7 C6 H6A 115.3(14) . . ?
B8 C6 H6A 122.8(15) . . ?
B9 C6 H6A 121.1(14) . . ?
B7 C6 H6A 115.8(15) . . ?
B10 C6 H6A 113.7(15) . . ?
C6 C7 B6 111.95(18) . . ?
C6 C7 B5 111.73(19) . . ?
B6 C7 B5 64.09(16) . . ?
C6 C7 B7 61.66(15) . . ?
B6 C7 B7 63.32(15) . . ?
B5 C7 B7 116.74(18) . . ?
C6 C7 B10 61.88(16) . . ?
B6 C7 B10 116.10(19) . . ?
B5 C7 B10 62.52(17) . . ?
B7 C7 B10 116.06(19) . . ?
C6 C7 H7A 115.6(15) . . ?
B6 C7 H7A 122.3(15) . . ?
B5 C7 H7A 121.1(15) . . ?
B7 C7 H7A 115.5(15) . . ?
B10 C7 H7A 114.0(15) . . ?
B7 B1 B6 59.99(14) . . ?
B7 B1 B8 60.00(14) . . ?
B6 B1 B8 107.14(17) . . ?
B7 B1 B2 107.08(18) . . ?
B6 B1 B2 106.61(18) . . ?
B8 B1 B2 59.01(14) . . ?
B7 B1 B3 107.18(18) . . ?
B6 B1 B3 59.25(14) . . ?
B8 B1 B3 106.42(18) . . ?
B2 B1 B3 59.41(14) . . ?
B7 B1 S2 125.42(17) . . ?
B6 B1 S2 123.63(16) . . ?
B8 B1 S2 123.22(16) . . ?
B2 B1 S2 119.54(15) . . ?
B3 B1 S2 119.82(15) . . ?
B7 B1 Ti1 176.98(17) . . ?
B6 B1 Ti1 119.05(14) . . ?
B8 B1 Ti1 118.65(14) . . ?
B2 B1 Ti1 70.24(11) . . ?
B3 B1 Ti1 70.36(11) . . ?
S2 B1 Ti1 57.59(7) . . ?
C7 B7 C6 56.94(15) . . ?
C7 B7 B1 104.35(18) . . ?
C6 B7 B1 104.32(18) . . ?
C7 B7 B6 57.67(15) . . ?
C6 B7 B6 103.70(19) . . ?
B1 B7 B6 60.56(14) . . ?
C7 B7 B8 103.54(19) . . ?
C6 B7 B8 57.41(14) . . ?
B1 B7 B8 60.76(14) . . ?
B6 B7 B8 108.18(19) . . ?
C7 B7 H7 125.3 . . ?
C6 B7 H7 125.4 . . ?
B1 B7 H7 122.5 . . ?
B6 B7 H7 122.3 . . ?
B8 B7 H7 122.4 . . ?
C6 B8 B7 59.14(15) . . ?
C6 B8 B9 58.25(15) . . ?
B7 B8 B9 108.43(19) . . ?
C6 B8 B2 103.99(19) . . ?
B7 B8 B2 108.51(18) . . ?
B9 B8 B2 59.67(15) . . ?
C6 B8 B1 104.47(17) . . ?
B7 B8 B1 59.24(14) . . ?
B9 B8 B1 109.08(19) . . ?
B2 B8 B1 61.57(14) . . ?
C6 B8 H8 125.3 . . ?
B7 B8 H8 121.3 . . ?
B9 B8 H8 121.3 . . ?
B2 B8 H8 122.1 . . ?
B1 B8 H8 121.8 . . ?
B9 B2 B8 60.14(15) . . ?
B9 B2 B4 59.91(15) . . ?
B8 B2 B4 107.76(18) . . ?
B9 B2 B3 107.42(18) . . ?
B8 B2 B3 107.51(17) . . ?
B4 B2 B3 59.45(15) . . ?
B9 B2 B1 107.74(18) . . ?
B8 B2 B1 59.42(14) . . ?
B4 B2 B1 107.85(18) . . ?
B3 B2 B1 60.36(13) . . ?
B9 B2 S3 125.59(16) . . ?
B8 B2 S3 122.25(17) . . ?
B4 B2 S3 123.82(18) . . ?
B3 B2 S3 119.49(16) . . ?
B1 B2 S3 118.25(16) . . ?
B9 B2 Ti1 177.59(16) . . ?
B8 B2 Ti1 118.94(15) . . ?
B4 B2 Ti1 119.23(15) . . ?
B3 B2 Ti1 70.55(11) . . ?
B1 B2 Ti1 70.21(11) . . ?
S3 B2 Ti1 56.82(7) . . ?
B5 B3 B4 59.97(16) . . ?
B5 B3 B6 59.95(15) . . ?
B4 B3 B6 107.76(18) . . ?
B5 B3 B2 107.24(18) . . ?
B4 B3 B2 59.63(15) . . ?
B6 B3 B2 107.09(17) . . ?
B5 B3 B1 107.18(18) . . ?
B4 B3 B1 107.88(18) . . ?
B6 B3 B1 59.03(14) . . ?
B2 B3 B1 60.23(13) . . ?
B5 B3 S1 125.77(17) . . ?
B4 B3 S1 123.48(17) . . ?
B6 B3 S1 122.59(16) . . ?
B2 B3 S1 119.58(16) . . ?
B1 B3 S1 118.65(16) . . ?
B5 B3 Ti1 176.91(16) . . ?
B4 B3 Ti1 119.15(15) . . ?
B6 B3 Ti1 118.65(15) . . ?
B2 B3 Ti1 70.29(11) . . ?
B1 B3 Ti1 70.07(11) . . ?
S1 B3 Ti1 57.30(7) . . ?
C7 B6 B7 59.01(15) . . ?
C7 B6 B5 57.95(15) . . ?
B7 B6 B5 108.12(19) . . ?
C7 B6 B1 104.51(17) . . ?
B7 B6 B1 59.44(14) . . ?
B5 B6 B1 109.09(19) . . ?
C7 B6 B3 103.86(19) . . ?
B7 B6 B3 108.70(18) . . ?
B5 B6 B3 59.66(15) . . ?
B1 B6 B3 61.72(14) . . ?
C7 B6 H6 125.5 . . ?
B7 B6 H6 121.3 . . ?
B5 B6 H6 121.5 . . ?
B1 B6 H6 121.6 . . ?
B3 B6 H6 122.0 . . ?
C6 B9 B10 59.52(16) . . ?
C6 B9 B2 103.96(18) . . ?
B10 B9 B2 108.10(19) . . ?
C6 B9 B4 104.27(19) . . ?
B10 B9 B4 59.27(16) . . ?
B2 B9 B4 60.53(15) . . ?
C6 B9 B8 57.67(15) . . ?
B10 B9 B8 108.19(19) . . ?
B2 B9 B8 60.20(15) . . ?
B4 B9 B8 108.29(19) . . ?
C6 B9 H9 125.3 . . ?
B10 B9 H9 121.2 . . ?
B2 B9 H9 122.3 . . ?
B4 B9 H9 122.4 . . ?
B8 B9 H9 121.5 . . ?
B10 B4 B9 60.17(16) . . ?
B10 B4 B5 59.67(16) . . ?
B9 B4 B5 107.5(2) . . ?
B10 B4 B3 108.0(2) . . ?
B9 B4 B3 108.33(19) . . ?
B5 B4 B3 59.66(15) . . ?
B10 B4 B2 108.1(2) . . ?
B9 B4 B2 59.57(15) . . ?
B5 B4 B2 108.02(19) . . ?
B3 B4 B2 60.92(14) . . ?
B10 B4 H4A 121.7 . . ?
B9 B4 H4A 121.9 . . ?
B5 B4 H4A 122.2 . . ?
B3 B4 H4A 121.3 . . ?
B2 B4 H4A 121.5 . . ?
C7 B5 B10 59.77(16) . . ?
C7 B5 B3 104.42(19) . . ?
B10 B5 B3 108.5(2) . . ?
C7 B5 B6 57.95(15) . . ?
B10 B5 B6 108.8(2) . . ?
B3 B5 B6 60.39(15) . . ?
C7 B5 B4 104.59(19) . . ?
B10 B5 B4 59.50(17) . . ?
B3 B5 B4 60.38(15) . . ?
B6 B5 B4 108.43(19) . . ?
C7 B5 H5A 125.0 . . ?
B10 B5 H5A 120.9 . . ?
B3 B5 H5A 122.1 . . ?
B6 B5 H5A 121.2 . . ?
B4 B5 H5A 122.4 . . ?
C7 B10 C6 56.49(15) . . ?
C7 B10 B4 104.05(19) . . ?
C6 B10 B4 103.86(19) . . ?
C7 B10 B5 57.72(16) . . ?
C6 B10 B5 103.6(2) . . ?
B4 B10 B5 60.83(16) . . ?
C7 B10 B9 103.6(2) . . ?
C6 B10 B9 57.68(16) . . ?
B4 B10 B9 60.56(16) . . ?
B5 B10 B9 108.7(2) . . ?
C7 B10 H10 125.5 . . ?
C6 B10 H10 125.6 . . ?
B4 B10 H10 122.8 . . ?
B5 B10 H10 122.0 . . ?
B9 B10 H10 122.1 . . ?
B3 S1 Ti1 80.48(8) . . ?
B1 S2 Ti1 80.33(8) . . ?
B2 S3 Ti1 80.89(8) . . ?
S3 Ti1 C3' 119.6(5) . . ?
S3 Ti1 C2' 143.8(3) . . ?
C3' Ti1 C2' 34.9(3) . . ?
S3 Ti1 S1 104.19(3) . . ?
C3' Ti1 S1 131.4(5) . . ?
C2' Ti1 S1 96.6(4) . . ?
S3 Ti1 S2 103.08(3) . . ?
C3' Ti1 S2 87.2(3) . . ?
C2' Ti1 S2 100.4(4) . . ?
S1 Ti1 S2 103.39(3) . . ?
S3 Ti1 C4' 87.9(4) . . ?
C3' Ti1 C4' 35.0(3) . . ?
C2' Ti1 C4' 58.2(4) . . ?
S1 Ti1 C4' 141.1(4) . . ?
S2 Ti1 C4' 109.7(5) . . ?
S3 Ti1 C3 135.8(2) . . ?
S1 Ti1 C3 115.7(2) . . ?
S2 Ti1 C3 86.12(16) . . ?
S3 Ti1 C2 136.7(2) . . ?
S1 Ti1 C2 88.21(16) . . ?
S2 Ti1 C2 114.2(2) . . ?
C3 Ti1 C2 34.95(19) . . ?
S3 Ti1 C1' 117.7(5) . . ?
C3' Ti1 C1' 57.6(4) . . ?
C2' Ti1 C1' 34.9(3) . . ?
S1 Ti1 C1' 84.7(3) . . ?
S2 Ti1 C1' 135.2(4) . . ?
C4' Ti1 C1' 57.5(4) . . ?
S3 Ti1 C1 102.4(2) . . ?
S1 Ti1 C1 94.9(2) . . ?
S2 Ti1 C1 143.65(15) . . ?
C3 Ti1 C1 57.6(2) . . ?
C2 Ti1 C1 34.5(2) . . ?
S3 Ti1 C4 101.3(2) . . ?
S1 Ti1 C4 146.09(15) . . ?
S2 Ti1 C4 92.10(18) . . ?
C3 Ti1 C4 34.61(18) . . ?
C2 Ti1 C4 57.9(2) . . ?
C1 Ti1 C4 57.7(2) . . ?
S3 Ti1 C5 83.69(14) . . ?
S1 Ti1 C5 127.9(3) . . ?
S2 Ti1 C5 125.2(2) . . ?
C3 Ti1 C5 57.33(19) . . ?
C2 Ti1 C5 57.4(2) . . ?
C1 Ti1 C5 34.5(2) . . ?
C4 Ti1 C5 34.58(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.2(7) . . . . ?
Ti1 C1 C2 C3 -64.8(4) . . . . ?
C5 C1 C2 Ti1 64.9(4) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
Ti1 C2 C3 C4 -65.0(4) . . . . ?
C1 C2 C3 Ti1 65.2(4) . . . . ?
C2 C3 C4 C5 -0.5(7) . . . . ?
Ti1 C3 C4 C5 -65.0(4) . . . . ?
C2 C3 C4 Ti1 64.5(4) . . . . ?
C2 C1 C5 C4 -0.5(7) . . . . ?
Ti1 C1 C5 C4 63.9(4) . . . . ?
C2 C1 C5 Ti1 -64.4(4) . . . . ?
C3 C4 C5 C1 0.6(7) . . . . ?
Ti1 C4 C5 C1 -63.9(4) . . . . ?
C3 C4 C5 Ti1 64.5(4) . . . . ?
C5' C1' C2' C3' -0.5(18) . . . . ?
Ti1 C1' C2' C3' -65.0(10) . . . . ?
C5' C1' C2' Ti1 64.5(11) . . . . ?
C1' C2' C3' C4' 1.1(17) . . . . ?
Ti1 C2' C3' C4' -65.2(10) . . . . ?
C1' C2' C3' Ti1 66.3(11) . . . . ?
C2' C3' C4' C5' -1.3(17) . . . . ?
Ti1 C3' C4' C5' -66.1(10) . . . . ?
C2' C3' C4' Ti1 64.8(11) . . . . ?
C3' C4' C5' C1' 0.9(17) . . . . ?
Ti1 C4' C5' C1' -63.3(11) . . . . ?
C3' C4' C5' Ti1 64.2(10) . . . . ?
C2' C1' C5' C4' -0.3(18) . . . . ?
Ti1 C1' C5' C4' 62.7(11) . . . . ?
C2' C1' C5' Ti1 -63.0(11) . . . . ?
B8 C6 C7 B6 -0.1(3) . . . . ?
B9 C6 C7 B6 69.7(3) . . . . ?
B7 C6 C7 B6 -39.87(19) . . . . ?
B10 C6 C7 B6 108.8(2) . . . . ?
B8 C6 C7 B5 -69.8(3) . . . . ?
B9 C6 C7 B5 0.0(3) . . . . ?
B7 C6 C7 B5 -109.6(2) . . . . ?
B10 C6 C7 B5 39.08(19) . . . . ?
B8 C6 C7 B7 39.82(19) . . . . ?
B9 C6 C7 B7 109.6(2) . . . . ?
B10 C6 C7 B7 148.68(19) . . . . ?
B8 C6 C7 B10 -108.9(2) . . . . ?
B9 C6 C7 B10 -39.12(19) . . . . ?
B7 C6 C7 B10 -148.68(19) . . . . ?
B6 C7 B7 C6 138.28(19) . . . . ?
B5 C7 B7 C6 101.5(2) . . . . ?
B10 C7 B7 C6 30.69(19) . . . . ?
C6 C7 B7 B1 -97.94(19) . . . . ?
B6 C7 B7 B1 40.34(17) . . . . ?
B5 C7 B7 B1 3.5(3) . . . . ?
B10 C7 B7 B1 -67.3(2) . . . . ?
C6 C7 B7 B6 -138.28(19) . . . . ?
B5 C7 B7 B6 -36.8(2) . . . . ?
B10 C7 B7 B6 -107.6(2) . . . . ?
C6 C7 B7 B8 -35.14(16) . . . . ?
B6 C7 B7 B8 103.15(19) . . . . ?
B5 C7 B7 B8 66.3(2) . . . . ?
B10 C7 B7 B8 -4.5(3) . . . . ?
B8 C6 B7 C7 -138.39(19) . . . . ?
B9 C6 B7 C7 -101.5(2) . . . . ?
B10 C6 B7 C7 -30.49(19) . . . . ?
C7 C6 B7 B1 97.99(19) . . . . ?
B8 C6 B7 B1 -40.40(17) . . . . ?
B9 C6 B7 B1 -3.5(3) . . . . ?
B10 C6 B7 B1 67.5(2) . . . . ?
C7 C6 B7 B6 35.36(16) . . . . ?
B8 C6 B7 B6 -103.02(19) . . . . ?
B9 C6 B7 B6 -66.1(2) . . . . ?
B10 C6 B7 B6 4.9(3) . . . . ?
C7 C6 B7 B8 138.39(19) . . . . ?
B9 C6 B7 B8 36.9(2) . . . . ?
B10 C6 B7 B8 107.9(2) . . . . ?
B6 B1 B7 C7 -38.91(17) . . . . ?
B8 B1 B7 C7 97.7(2) . . . . ?
B2 B1 B7 C7 60.8(2) . . . . ?
B3 B1 B7 C7 -1.7(2) . . . . ?
S2 B1 B7 C7 -150.87(17) . . . . ?
B6 B1 B7 C6 -97.9(2) . . . . ?
B8 B1 B7 C6 38.74(17) . . . . ?
B2 B1 B7 C6 1.8(2) . . . . ?
B3 B1 B7 C6 -60.7(2) . . . . ?
S2 B1 B7 C6 150.18(17) . . . . ?
B8 B1 B7 B6 136.6(2) . . . . ?
B2 B1 B7 B6 99.67(19) . . . . ?
B3 B1 B7 B6 37.20(17) . . . . ?
S2 B1 B7 B6 -112.0(2) . . . . ?
B6 B1 B7 B8 -136.6(2) . . . . ?
B2 B1 B7 B8 -36.93(17) . . . . ?
B3 B1 B7 B8 -99.39(19) . . . . ?
S2 B1 B7 B8 111.4(2) . . . . ?
C7 C6 B8 B7 -38.94(19) . . . . ?
B9 C6 B8 B7 -143.42(19) . . . . ?
B10 C6 B8 B7 -107.0(2) . . . . ?
C7 C6 B8 B9 104.5(2) . . . . ?
B7 C6 B8 B9 143.42(19) . . . . ?
B10 C6 B8 B9 36.4(2) . . . . ?
C7 C6 B8 B2 64.5(2) . . . . ?
B9 C6 B8 B2 -39.98(17) . . . . ?
B7 C6 B8 B2 103.43(19) . . . . ?
B10 C6 B8 B2 -3.6(3) . . . . ?
C7 C6 B8 B1 0.7(3) . . . . ?
B9 C6 B8 B1 -103.7(2) . . . . ?
B7 C6 B8 B1 39.69(17) . . . . ?
B10 C6 B8 B1 -67.4(2) . . . . ?
C7 B7 B8 C6 34.93(17) . . . . ?
B1 B7 B8 C6 134.0(2) . . . . ?
B6 B7 B8 C6 94.9(2) . . . . ?
C7 B7 B8 B9 2.6(2) . . . . ?
C6 B7 B8 B9 -32.29(17) . . . . ?
B1 B7 B8 B9 101.7(2) . . . . ?
B6 B7 B8 B9 62.6(2) . . . . ?
C7 B7 B8 B2 -60.6(2) . . . . ?
C6 B7 B8 B2 -95.6(2) . . . . ?
B1 B7 B8 B2 38.42(17) . . . . ?
B6 B7 B8 B2 -0.6(3) . . . . ?
C7 B7 B8 B1 -99.05(19) . . . . ?
C6 B7 B8 B1 -134.0(2) . . . . ?
B6 B7 B8 B1 -39.04(18) . . . . ?
B7 B1 B8 C6 -39.64(18) . . . . ?
B6 B1 B8 C6 -1.1(2) . . . . ?
B2 B1 B8 C6 98.3(2) . . . . ?
B3 B1 B8 C6 61.0(2) . . . . ?
S2 B1 B8 C6 -154.60(17) . . . . ?
Ti1 B1 B8 C6 137.26(16) . . . . ?
B6 B1 B8 B7 38.51(18) . . . . ?
B2 B1 B8 B7 137.93(19) . . . . ?
B3 B1 B8 B7 100.68(19) . . . . ?
S2 B1 B8 B7 -115.0(2) . . . . ?
Ti1 B1 B8 B7 176.90(19) . . . . ?
B7 B1 B8 B9 -100.6(2) . . . . ?
B6 B1 B8 B9 -62.1(2) . . . . ?
B2 B1 B8 B9 37.36(17) . . . . ?
B3 B1 B8 B9 0.1(2) . . . . ?
S2 B1 B8 B9 144.47(17) . . . . ?
Ti1 B1 B8 B9 76.3(2) . . . . ?
B7 B1 B8 B2 -137.93(19) . . . . ?
B6 B1 B8 B2 -99.42(19) . . . . ?
B3 B1 B8 B2 -37.25(16) . . . . ?
S2 B1 B8 B2 107.1(2) . . . . ?
Ti1 B1 B8 B2 38.97(15) . . . . ?
C6 B8 B2 B9 39.27(17) . . . . ?
B7 B8 B2 B9 101.0(2) . . . . ?
B1 B8 B2 B9 138.36(19) . . . . ?
C6 B8 B2 B4 1.6(2) . . . . ?
B7 B8 B2 B4 63.3(2) . . . . ?
B9 B8 B2 B4 -37.72(18) . . . . ?
B1 B8 B2 B4 100.64(19) . . . . ?
C6 B8 B2 B3 -61.2(2) . . . . ?
B7 B8 B2 B3 0.6(2) . . . . ?
B9 B8 B2 B3 -100.42(19) . . . . ?
B1 B8 B2 B3 37.93(16) . . . . ?
C6 B8 B2 B1 -99.09(18) . . . . ?
B7 B8 B2 B1 -37.38(17) . . . . ?
B9 B8 B2 B1 -138.36(19) . . . . ?
C6 B8 B2 S3 154.81(17) . . . . ?
B7 B8 B2 S3 -143.48(17) . . . . ?
B9 B8 B2 S3 115.5(2) . . . . ?
B1 B8 B2 S3 -106.10(19) . . . . ?
C6 B8 B2 Ti1 -138.17(15) . . . . ?
B7 B8 B2 Ti1 -76.5(2) . . . . ?
B9 B8 B2 Ti1 -177.45(18) . . . . ?
B1 B8 B2 Ti1 -39.09(15) . . . . ?
B7 B1 B2 B9 0.1(2) . . . . ?
B6 B1 B2 B9 63.1(2) . . . . ?
B8 B1 B2 B9 -37.23(17) . . . . ?
B3 B1 B2 B9 100.36(19) . . . . ?
S2 B1 B2 B9 -150.44(17) . . . . ?
Ti1 B1 B2 B9 178.67(17) . . . . ?
B7 B1 B2 B8 37.37(17) . . . . ?
B6 B1 B2 B8 100.35(18) . . . . ?
B3 B1 B2 B8 137.58(18) . . . . ?
S2 B1 B2 B8 -113.21(19) . . . . ?
Ti1 B1 B2 B8 -144.10(14) . . . . ?
B7 B1 B2 B4 -63.1(2) . . . . ?
B6 B1 B2 B4 -0.1(2) . . . . ?
B8 B1 B2 B4 -100.48(19) . . . . ?
B3 B1 B2 B4 37.10(17) . . . . ?
S2 B1 B2 B4 146.31(17) . . . . ?
Ti1 B1 B2 B4 115.42(16) . . . . ?
B7 B1 B2 B3 -100.21(18) . . . . ?
B6 B1 B2 B3 -37.23(16) . . . . ?
B8 B1 B2 B3 -137.58(18) . . . . ?
S2 B1 B2 B3 109.21(18) . . . . ?
Ti1 B1 B2 B3 78.32(11) . . . . ?
B7 B1 B2 S3 150.08(17) . . . . ?
B6 B1 B2 S3 -146.94(16) . . . . ?
B8 B1 B2 S3 112.7(2) . . . . ?
B3 B1 B2 S3 -109.71(19) . . . . ?
S2 B1 B2 S3 -0.5(3) . . . . ?
Ti1 B1 B2 S3 -31.39(13) . . . . ?
B7 B1 B2 Ti1 -178.53(16) . . . . ?
B6 B1 B2 Ti1 -115.55(15) . . . . ?
B8 B1 B2 Ti1 144.10(14) . . . . ?
B3 B1 B2 Ti1 -78.32(11) . . . . ?
S2 B1 B2 Ti1 30.89(13) . . . . ?
B9 B2 B3 B5 -0.6(2) . . . . ?
B8 B2 B3 B5 62.8(2) . . . . ?
B4 B2 B3 B5 -37.88(18) . . . . ?
B1 B2 B3 B5 100.30(19) . . . . ?
S3 B2 B3 B5 -152.00(17) . . . . ?
Ti1 B2 B3 B5 178.05(17) . . . . ?
B9 B2 B3 B4 37.30(18) . . . . ?
B8 B2 B3 B4 100.7(2) . . . . ?
B1 B2 B3 B4 138.18(19) . . . . ?
S3 B2 B3 B4 -114.1(2) . . . . ?
Ti1 B2 B3 B4 -144.07(15) . . . . ?
B9 B2 B3 B6 -63.6(2) . . . . ?
B8 B2 B3 B6 -0.3(2) . . . . ?
B4 B2 B3 B6 -100.9(2) . . . . ?
B1 B2 B3 B6 37.25(16) . . . . ?
S3 B2 B3 B6 144.94(17) . . . . ?
Ti1 B2 B3 B6 115.00(16) . . . . ?
B9 B2 B3 B1 -100.88(19) . . . . ?
B8 B2 B3 B1 -37.51(16) . . . . ?
B4 B2 B3 B1 -138.18(19) . . . . ?
S3 B2 B3 B1 107.69(19) . . . . ?
Ti1 B2 B3 B1 77.75(11) . . . . ?
B9 B2 B3 S1 151.04(17) . . . . ?
B8 B2 B3 S1 -145.59(17) . . . . ?
B4 B2 B3 S1 113.7(2) . . . . ?
B1 B2 B3 S1 -108.08(19) . . . . ?
S3 B2 B3 S1 -0.4(3) . . . . ?
Ti1 B2 B3 S1 -30.33(14) . . . . ?
B9 B2 B3 Ti1 -178.63(18) . . . . ?
B8 B2 B3 Ti1 -115.26(16) . . . . ?
B4 B2 B3 Ti1 144.07(15) . . . . ?
B1 B2 B3 Ti1 -77.75(11) . . . . ?
S3 B2 B3 Ti1 29.94(14) . . . . ?
B7 B1 B3 B5 -0.4(2) . . . . ?
B6 B1 B3 B5 37.17(17) . . . . ?
B8 B1 B3 B5 -63.3(2) . . . . ?
B2 B1 B3 B5 -100.40(19) . . . . ?
S2 B1 B3 B5 150.86(17) . . . . ?
Ti1 B1 B3 B5 -178.51(17) . . . . ?
B7 B1 B3 B4 62.8(2) . . . . ?
B6 B1 B3 B4 100.38(19) . . . . ?
B8 B1 B3 B4 -0.1(2) . . . . ?
B2 B1 B3 B4 -37.19(17) . . . . ?
S2 B1 B3 B4 -145.93(17) . . . . ?
Ti1 B1 B3 B4 -115.30(16) . . . . ?
B7 B1 B3 B6 -37.53(17) . . . . ?
B8 B1 B3 B6 -100.50(19) . . . . ?
B2 B1 B3 B6 -137.57(18) . . . . ?
S2 B1 B3 B6 113.69(19) . . . . ?
Ti1 B1 B3 B6 144.31(14) . . . . ?
B7 B1 B3 B2 100.04(18) . . . . ?
B6 B1 B3 B2 137.57(18) . . . . ?
B8 B1 B3 B2 37.07(16) . . . . ?
S2 B1 B3 B2 -108.74(19) . . . . ?
Ti1 B1 B3 B2 -78.11(11) . . . . ?
B7 B1 B3 S1 -150.36(16) . . . . ?
B6 B1 B3 S1 -112.83(19) . . . . ?
B8 B1 B3 S1 146.67(16) . . . . ?
B2 B1 B3 S1 109.60(18) . . . . ?
S2 B1 B3 S1 0.9(2) . . . . ?
Ti1 B1 B3 S1 31.49(13) . . . . ?
B7 B1 B3 Ti1 178.15(16) . . . . ?
B6 B1 B3 Ti1 -144.31(14) . . . . ?
B8 B1 B3 Ti1 115.19(15) . . . . ?
B2 B1 B3 Ti1 78.11(11) . . . . ?
S2 B1 B3 Ti1 -30.63(13) . . . . ?
C6 C7 B6 B7 39.16(19) . . . . ?
B5 C7 B6 B7 143.5(2) . . . . ?
B10 C7 B6 B7 107.5(2) . . . . ?
C6 C7 B6 B5 -104.4(2) . . . . ?
B7 C7 B6 B5 -143.5(2) . . . . ?
B10 C7 B6 B5 -36.0(2) . . . . ?
C6 C7 B6 B1 -0.7(3) . . . . ?
B5 C7 B6 B1 103.7(2) . . . . ?
B7 C7 B6 B1 -39.83(17) . . . . ?
B10 C7 B6 B1 67.7(2) . . . . ?
C6 C7 B6 B3 -64.6(2) . . . . ?
B5 C7 B6 B3 39.80(17) . . . . ?
B7 C7 B6 B3 -103.71(19) . . . . ?
B10 C7 B6 B3 3.8(2) . . . . ?
C6 B7 B6 C7 -35.03(17) . . . . ?
B1 B7 B6 C7 -133.94(19) . . . . ?
B8 B7 B6 C7 -94.8(2) . . . . ?
C7 B7 B6 B5 32.03(18) . . . . ?
C6 B7 B6 B5 -3.0(2) . . . . ?
B1 B7 B6 B5 -101.9(2) . . . . ?
B8 B7 B6 B5 -62.8(2) . . . . ?
C7 B7 B6 B1 133.94(19) . . . . ?
C6 B7 B6 B1 98.91(19) . . . . ?
B8 B7 B6 B1 39.13(17) . . . . ?
C7 B7 B6 B3 95.3(2) . . . . ?
C6 B7 B6 B3 60.2(2) . . . . ?
B1 B7 B6 B3 -38.67(18) . . . . ?
B8 B7 B6 B3 0.5(3) . . . . ?
B7 B1 B6 C7 39.62(18) . . . . ?
B8 B1 B6 C7 1.1(2) . . . . ?
B2 B1 B6 C7 -60.8(2) . . . . ?
B3 B1 B6 C7 -98.2(2) . . . . ?
S2 B1 B6 C7 154.43(17) . . . . ?
Ti1 B1 B6 C7 -137.09(16) . . . . ?
B8 B1 B6 B7 -38.52(18) . . . . ?
B2 B1 B6 B7 -100.46(19) . . . . ?
B3 B1 B6 B7 -137.77(19) . . . . ?
S2 B1 B6 B7 114.8(2) . . . . ?
Ti1 B1 B6 B7 -176.71(19) . . . . ?
B7 B1 B6 B5 100.2(2) . . . . ?
B8 B1 B6 B5 61.7(2) . . . . ?
B2 B1 B6 B5 -0.2(2) . . . . ?
B3 B1 B6 B5 -37.52(17) . . . . ?
S2 B1 B6 B5 -144.93(17) . . . . ?
Ti1 B1 B6 B5 -76.5(2) . . . . ?
B7 B1 B6 B3 137.77(19) . . . . ?
B8 B1 B6 B3 99.25(19) . . . . ?
B2 B1 B6 B3 37.31(16) . . . . ?
S2 B1 B6 B3 -107.4(2) . . . . ?
Ti1 B1 B6 B3 -38.94(15) . . . . ?
B5 B3 B6 C7 -38.95(17) . . . . ?
B4 B3 B6 C7 -1.4(2) . . . . ?
B2 B3 B6 C7 61.4(2) . . . . ?
B1 B3 B6 C7 99.22(18) . . . . ?
S1 B3 B6 C7 -154.52(17) . . . . ?
Ti1 B3 B6 C7 137.89(15) . . . . ?
B5 B3 B6 B7 -100.5(2) . . . . ?
B4 B3 B6 B7 -62.9(2) . . . . ?
B2 B3 B6 B7 -0.1(2) . . . . ?
B1 B3 B6 B7 37.66(17) . . . . ?
S1 B3 B6 B7 143.92(18) . . . . ?
Ti1 B3 B6 B7 76.3(2) . . . . ?
B4 B3 B6 B5 37.58(18) . . . . ?
B2 B3 B6 B5 100.39(19) . . . . ?
B1 B3 B6 B5 138.17(18) . . . . ?
S1 B3 B6 B5 -115.6(2) . . . . ?
Ti1 B3 B6 B5 176.85(18) . . . . ?
B5 B3 B6 B1 -138.17(18) . . . . ?
B4 B3 B6 B1 -100.59(19) . . . . ?
B2 B3 B6 B1 -37.78(16) . . . . ?
S1 B3 B6 B1 106.3(2) . . . . ?
Ti1 B3 B6 B1 38.67(15) . . . . ?
C7 C6 B9 B10 38.63(18) . . . . ?
B8 C6 B9 B10 143.25(19) . . . . ?
B7 C6 B9 B10 106.6(2) . . . . ?
C7 C6 B9 B2 -64.4(2) . . . . ?
B8 C6 B9 B2 40.23(17) . . . . ?
B7 C6 B9 B2 3.6(3) . . . . ?
B10 C6 B9 B2 -103.0(2) . . . . ?
C7 C6 B9 B4 -1.8(2) . . . . ?
B8 C6 B9 B4 102.85(19) . . . . ?
B7 C6 B9 B4 66.2(2) . . . . ?
B10 C6 B9 B4 -40.40(18) . . . . ?
C7 C6 B9 B8 -104.6(2) . . . . ?
B7 C6 B9 B8 -36.7(2) . . . . ?
B10 C6 B9 B8 -143.25(19) . . . . ?
B8 B2 B9 C6 -38.97(17) . . . . ?
B4 B2 B9 C6 98.7(2) . . . . ?
B3 B2 B9 C6 61.6(2) . . . . ?
B1 B2 B9 C6 -2.1(2) . . . . ?
S3 B2 B9 C6 -149.19(19) . . . . ?
B8 B2 B9 B10 -101.0(2) . . . . ?
B4 B2 B9 B10 36.65(19) . . . . ?
B3 B2 B9 B10 -0.5(3) . . . . ?
B1 B2 B9 B10 -64.1(2) . . . . ?
S3 B2 B9 B10 148.8(2) . . . . ?
B8 B2 B9 B4 -137.67(19) . . . . ?
B3 B2 B9 B4 -37.10(18) . . . . ?
B1 B2 B9 B4 -100.8(2) . . . . ?
S3 B2 B9 B4 112.1(2) . . . . ?
B4 B2 B9 B8 137.67(19) . . . . ?
B3 B2 B9 B8 100.57(19) . . . . ?
B1 B2 B9 B8 36.91(17) . . . . ?
S3 B2 B9 B8 -110.2(2) . . . . ?
B7 B8 B9 C6 32.64(17) . . . . ?
B2 B8 B9 C6 133.75(19) . . . . ?
B1 B8 B9 C6 95.56(19) . . . . ?
C6 B8 B9 B10 -32.87(18) . . . . ?
B7 B8 B9 B10 -0.2(3) . . . . ?
B2 B8 B9 B10 100.9(2) . . . . ?
B1 B8 B9 B10 62.7(2) . . . . ?
C6 B8 B9 B2 -133.75(19) . . . . ?
B7 B8 B9 B2 -101.12(19) . . . . ?
B1 B8 B9 B2 -38.19(17) . . . . ?
C6 B8 B9 B4 -95.6(2) . . . . ?
B7 B8 B9 B4 -63.0(2) . . . . ?
B2 B8 B9 B4 38.13(18) . . . . ?
B1 B8 B9 B4 -0.1(2) . . . . ?
C6 B9 B4 B10 40.53(18) . . . . ?
B2 B9 B4 B10 138.7(2) . . . . ?
B8 B9 B4 B10 100.7(2) . . . . ?
C6 B9 B4 B5 2.8(2) . . . . ?
B10 B9 B4 B5 -37.70(19) . . . . ?
B2 B9 B4 B5 101.0(2) . . . . ?
B8 B9 B4 B5 63.0(2) . . . . ?
C6 B9 B4 B3 -60.2(2) . . . . ?
B10 B9 B4 B3 -100.7(2) . . . . ?
B2 B9 B4 B3 37.97(17) . . . . ?
B8 B9 B4 B3 0.0(3) . . . . ?
C6 B9 B4 B2 -98.17(19) . . . . ?
B10 B9 B4 B2 -138.7(2) . . . . ?
B8 B9 B4 B2 -37.99(17) . . . . ?
B5 B3 B4 B10 36.29(19) . . . . ?
B6 B3 B4 B10 -1.3(3) . . . . ?
B2 B3 B4 B10 -101.1(2) . . . . ?
B1 B3 B4 B10 -63.6(2) . . . . ?
S1 B3 B4 B10 151.58(18) . . . . ?
Ti1 B3 B4 B10 -140.31(16) . . . . ?
B5 B3 B4 B9 100.0(2) . . . . ?
B6 B3 B4 B9 62.4(2) . . . . ?
B2 B3 B4 B9 -37.37(17) . . . . ?
B1 B3 B4 B9 0.1(2) . . . . ?
S1 B3 B4 B9 -144.73(18) . . . . ?
Ti1 B3 B4 B9 -76.6(2) . . . . ?
B6 B3 B4 B5 -37.58(18) . . . . ?
B2 B3 B4 B5 -137.4(2) . . . . ?
B1 B3 B4 B5 -99.91(19) . . . . ?
S1 B3 B4 B5 115.3(2) . . . . ?
Ti1 B3 B4 B5 -176.60(18) . . . . ?
B5 B3 B4 B2 137.4(2) . . . . ?
B6 B3 B4 B2 99.79(19) . . . . ?
B1 B3 B4 B2 37.46(17) . . . . ?
S1 B3 B4 B2 -107.4(2) . . . . ?
Ti1 B3 B4 B2 -39.24(16) . . . . ?
B9 B2 B4 B10 -37.03(18) . . . . ?
B8 B2 B4 B10 0.8(2) . . . . ?
B3 B2 B4 B10 101.0(2) . . . . ?
B1 B2 B4 B10 63.5(2) . . . . ?
S3 B2 B4 B10 -151.95(18) . . . . ?
Ti1 B2 B4 B10 140.38(16) . . . . ?
B8 B2 B4 B9 37.82(18) . . . . ?
B3 B2 B4 B9 138.07(19) . . . . ?
B1 B2 B4 B9 100.56(19) . . . . ?
S3 B2 B4 B9 -114.9(2) . . . . ?
Ti1 B2 B4 B9 177.42(18) . . . . ?
B9 B2 B4 B5 -100.1(2) . . . . ?
B8 B2 B4 B5 -62.3(2) . . . . ?
B3 B2 B4 B5 37.93(17) . . . . ?
B1 B2 B4 B5 0.4(2) . . . . ?
S3 B2 B4 B5 144.95(18) . . . . ?
Ti1 B2 B4 B5 77.3(2) . . . . ?
B9 B2 B4 B3 -138.07(19) . . . . ?
B8 B2 B4 B3 -100.24(18) . . . . ?
B1 B2 B4 B3 -37.51(16) . . . . ?
S3 B2 B4 B3 107.0(2) . . . . ?
Ti1 B2 B4 B3 39.35(16) . . . . ?
C6 C7 B5 B10 -38.81(19) . . . . ?
B6 C7 B5 B10 -143.5(2) . . . . ?
B7 C7 B5 B10 -107.0(2) . . . . ?
C6 C7 B5 B3 64.4(2) . . . . ?
B6 C7 B5 B3 -40.27(17) . . . . ?
B7 C7 B5 B3 -3.8(3) . . . . ?
B10 C7 B5 B3 103.2(2) . . . . ?
C6 C7 B5 B6 104.7(2) . . . . ?
B7 C7 B5 B6 36.5(2) . . . . ?
B10 C7 B5 B6 143.5(2) . . . . ?
C6 C7 B5 B4 1.8(3) . . . . ?
B6 C7 B5 B4 -102.9(2) . . . . ?
B7 C7 B5 B4 -66.3(3) . . . . ?
B10 C7 B5 B4 40.65(18) . . . . ?
B4 B3 B5 C7 -98.8(2) . . . . ?
B6 B3 B5 C7 39.07(17) . . . . ?
B2 B3 B5 C7 -61.1(2) . . . . ?
B1 B3 B5 C7 2.3(2) . . . . ?
S1 B3 B5 C7 149.56(18) . . . . ?
B4 B3 B5 B10 -36.3(2) . . . . ?
B6 B3 B5 B10 101.5(2) . . . . ?
B2 B3 B5 B10 1.4(3) . . . . ?
B1 B3 B5 B10 64.8(2) . . . . ?
S1 B3 B5 B10 -147.97(19) . . . . ?
B4 B3 B5 B6 -137.9(2) . . . . ?
B2 B3 B5 B6 -100.14(19) . . . . ?
B1 B3 B5 B6 -36.77(17) . . . . ?
S1 B3 B5 B6 110.5(2) . . . . ?
B6 B3 B5 B4 137.9(2) . . . . ?
B2 B3 B5 B4 37.72(18) . . . . ?
B1 B3 B5 B4 101.09(19) . . . . ?
S1 B3 B5 B4 -111.6(2) . . . . ?
B7 B6 B5 C7 -32.44(17) . . . . ?
B1 B6 B5 C7 -95.52(19) . . . . ?
B3 B6 B5 C7 -133.94(19) . . . . ?
C7 B6 B5 B10 32.86(18) . . . . ?
B7 B6 B5 B10 0.4(3) . . . . ?
B1 B6 B5 B10 -62.7(2) . . . . ?
B3 B6 B5 B10 -101.1(2) . . . . ?
C7 B6 B5 B3 133.94(19) . . . . ?
B7 B6 B5 B3 101.50(19) . . . . ?
B1 B6 B5 B3 38.42(17) . . . . ?
C7 B6 B5 B4 96.0(2) . . . . ?
B7 B6 B5 B4 63.6(2) . . . . ?
B1 B6 B5 B4 0.5(2) . . . . ?
B3 B6 B5 B4 -37.94(18) . . . . ?
B10 B4 B5 C7 -40.79(18) . . . . ?
B9 B4 B5 C7 -2.9(2) . . . . ?
B3 B4 B5 C7 98.5(2) . . . . ?
B2 B4 B5 C7 60.0(2) . . . . ?
B9 B4 B5 B10 37.92(19) . . . . ?
B3 B4 B5 B10 139.3(2) . . . . ?
B2 B4 B5 B10 100.8(2) . . . . ?
B10 B4 B5 B3 -139.3(2) . . . . ?
B9 B4 B5 B3 -101.4(2) . . . . ?
B2 B4 B5 B3 -38.50(17) . . . . ?
B10 B4 B5 B6 -101.4(2) . . . . ?
B9 B4 B5 B6 -63.4(2) . . . . ?
B3 B4 B5 B6 37.94(18) . . . . ?
B2 B4 B5 B6 -0.6(3) . . . . ?
B6 C7 B10 C6 -102.1(2) . . . . ?
B5 C7 B10 C6 -138.69(19) . . . . ?
B7 C7 B10 C6 -30.62(19) . . . . ?
C6 C7 B10 B4 97.5(2) . . . . ?
B6 C7 B10 B4 -4.6(3) . . . . ?
B5 C7 B10 B4 -41.19(18) . . . . ?
B7 C7 B10 B4 66.9(2) . . . . ?
C6 C7 B10 B5 138.69(19) . . . . ?
B6 C7 B10 B5 36.6(2) . . . . ?
B7 C7 B10 B5 108.1(2) . . . . ?
C6 C7 B10 B9 34.94(17) . . . . ?
B6 C7 B10 B9 -67.2(2) . . . . ?
B5 C7 B10 B9 -103.8(2) . . . . ?
B7 C7 B10 B9 4.3(3) . . . . ?
B8 C6 B10 C7 102.0(2) . . . . ?
B9 C6 B10 C7 138.81(19) . . . . ?
B7 C6 B10 C7 30.41(19) . . . . ?
C7 C6 B10 B4 -97.8(2) . . . . ?
B8 C6 B10 B4 4.1(3) . . . . ?
B9 C6 B10 B4 40.96(18) . . . . ?
B7 C6 B10 B4 -67.4(3) . . . . ?
C7 C6 B10 B5 -35.04(17) . . . . ?
B8 C6 B10 B5 66.9(3) . . . . ?
B9 C6 B10 B5 103.8(2) . . . . ?
B7 C6 B10 B5 -4.6(3) . . . . ?
C7 C6 B10 B9 -138.81(19) . . . . ?
B8 C6 B10 B9 -36.85(19) . . . . ?
B7 C6 B10 B9 -108.4(2) . . . . ?
B9 B4 B10 C7 -97.9(2) . . . . ?
B5 B4 B10 C7 39.62(18) . . . . ?
B3 B4 B10 C7 3.3(3) . . . . ?
B2 B4 B10 C7 -61.1(2) . . . . ?
B9 B4 B10 C6 -39.50(18) . . . . ?
B5 B4 B10 C6 98.0(2) . . . . ?
B3 B4 B10 C6 61.7(2) . . . . ?
B2 B4 B10 C6 -2.7(3) . . . . ?
B9 B4 B10 B5 -137.5(2) . . . . ?
B3 B4 B10 B5 -36.29(19) . . . . ?
B2 B4 B10 B5 -100.7(2) . . . . ?
B5 B4 B10 B9 137.5(2) . . . . ?
B3 B4 B10 B9 101.2(2) . . . . ?
B2 B4 B10 B9 36.77(18) . . . . ?
B3 B5 B10 C7 -96.3(2) . . . . ?
B6 B5 B10 C7 -32.16(18) . . . . ?
B4 B5 B10 C7 -133.0(2) . . . . ?
C7 B5 B10 C6 34.49(17) . . . . ?
B3 B5 B10 C6 -61.8(2) . . . . ?
B6 B5 B10 C6 2.3(3) . . . . ?
B4 B5 B10 C6 -98.5(2) . . . . ?
C7 B5 B10 B4 133.0(2) . . . . ?
B3 B5 B10 B4 36.70(19) . . . . ?
B6 B5 B10 B4 100.8(2) . . . . ?
C7 B5 B10 B9 94.6(2) . . . . ?
B3 B5 B10 B9 -1.7(3) . . . . ?
B6 B5 B10 B9 62.4(3) . . . . ?
B4 B5 B10 B9 -38.4(2) . . . . ?
C6 B9 B10 C7 -34.40(17) . . . . ?
B2 B9 B10 C7 61.5(2) . . . . ?
B4 B9 B10 C7 98.6(2) . . . . ?
B8 B9 B10 C7 -2.3(2) . . . . ?
B2 B9 B10 C6 95.9(2) . . . . ?
B4 B9 B10 C6 133.0(2) . . . . ?
B8 B9 B10 C6 32.15(17) . . . . ?
C6 B9 B10 B4 -133.0(2) . . . . ?
B2 B9 B10 B4 -37.19(19) . . . . ?
B8 B9 B10 B4 -100.9(2) . . . . ?
C6 B9 B10 B5 -94.5(2) . . . . ?
B2 B9 B10 B5 1.3(3) . . . . ?
B4 B9 B10 B5 38.5(2) . . . . ?
B8 B9 B10 B5 -62.4(3) . . . . ?
B5 B3 S1 Ti1 -179.6(2) . . . . ?
B4 B3 S1 Ti1 105.63(19) . . . . ?
B6 B3 S1 Ti1 -105.41(18) . . . . ?
B2 B3 S1 Ti1 34.39(16) . . . . ?
B1 B3 S1 Ti1 -35.70(15) . . . . ?
B7 B1 S2 Ti1 -179.73(19) . . . . ?
B6 B1 S2 Ti1 105.58(18) . . . . ?
B8 B1 S2 Ti1 -105.26(18) . . . . ?
B2 B1 S2 Ti1 -34.91(15) . . . . ?
B3 B1 S2 Ti1 34.64(15) . . . . ?
B9 B2 S3 Ti1 179.9(2) . . . . ?
B8 B2 S3 Ti1 105.74(18) . . . . ?
B4 B2 S3 Ti1 -105.31(19) . . . . ?
B3 B2 S3 Ti1 -34.21(16) . . . . ?
B1 B2 S3 Ti1 35.85(15) . . . . ?

_refine_diff_density_max         0.339
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.049

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

data_CBD
_database_code_depnum_ccdc_archive 'CCDC 2311787'
loop_
_audit_author_name
_audit_author_address
'ELIAS JESU PACKIAM'
;Department of Chemistry, Indian Institute of Technology Madras
India
;
_audit_update_record             
;
2024-01-30 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H27 B11 S2 Ti'
_chemical_formula_weight         402.26

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'

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

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

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

_cell_length_a                   12.1687(9)
_cell_length_b                   12.8758(10)
_cell_length_c                   26.9268(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4218.9(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7084
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.60

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_F_000             1664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   0.841
_shelx_estimated_absorpt_T_max   0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_T_max  0.880
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21327
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.256
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3705
_reflns_number_gt                2962
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+4.0649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3705
_refine_ls_number_parameters     260
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1175
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.8653(3) 0.3198(3) 0.39530(14) 0.0348(8) Uani 1 1 d . . . . .
B2 B 0.9590(3) 0.2120(3) 0.38681(13) 0.0325(8) Uani 1 1 d . . . . .
B3 B 0.9770(3) 0.2976(3) 0.43952(12) 0.0319(8) Uani 1 1 d . . . . .
B4 B 0.9939(3) 0.1601(3) 0.44658(14) 0.0390(9) Uani 1 1 d . . . . .
H4 H 1.0748 0.1254 0.4541 0.047 Uiso 1 1 calc R U . . .
B5 B 0.8940(4) 0.0970(3) 0.40843(15) 0.0453(10) Uani 1 1 d . . . . .
H5 H 0.9088 0.0205 0.3916 0.054 Uiso 1 1 calc R U . . .
B6 B 0.8157(3) 0.1947(3) 0.37720(15) 0.0440(10) Uani 1 1 d . . . . .
H6 H 0.7801 0.1808 0.3402 0.053 Uiso 1 1 calc R U . . .
B7 B 0.8432(3) 0.3313(3) 0.46093(15) 0.0455(10) Uani 1 1 d . . . . .
H7 H 0.8256 0.4065 0.4786 0.055 Uiso 1 1 calc R U . . .
B8 B 0.9211(4) 0.2333(3) 0.49204(15) 0.0469(10) Uani 1 1 d . . . . .
H8 H 0.9532 0.2453 0.5298 0.056 Uiso 1 1 calc R U . . .
B9 B 0.8717(4) 0.1110(3) 0.47277(16) 0.0497(11) Uani 1 1 d . . . . .
H9 H 0.8707 0.0437 0.4979 0.060 Uiso 1 1 calc R U . . .
B10 B 0.7446(4) 0.2692(3) 0.42228(17) 0.0528(11) Uani 1 1 d . . . . .
H10 H 0.6630 0.3027 0.4152 0.063 Uiso 1 1 calc R U . . .
C1 C 1.1945(3) 0.4076(2) 0.29645(11) 0.0360(7) Uani 1 1 d . . . . .
C2 C 1.2304(2) 0.4557(2) 0.34107(11) 0.0332(7) Uani 1 1 d . . . . .
C3 C 1.1624(3) 0.5428(2) 0.35005(11) 0.0357(7) Uani 1 1 d . . . . .
C4 C 1.0851(3) 0.5488(2) 0.31065(13) 0.0404(8) Uani 1 1 d . . . . .
C5 C 1.1050(3) 0.4647(3) 0.27806(11) 0.0412(8) Uani 1 1 d . . . . .
C6 C 1.2501(3) 0.3184(3) 0.27062(13) 0.0558(10) Uani 1 1 d . . . . .
H6A H 1.1971 0.2808 0.2513 0.084 Uiso 1 1 calc R U . . .
H6B H 1.2821 0.2729 0.2949 0.084 Uiso 1 1 calc R U . . .
H6C H 1.3067 0.3445 0.2492 0.084 Uiso 1 1 calc R U . . .
C7 C 1.3299(3) 0.4255(3) 0.37124(14) 0.0499(9) Uani 1 1 d . . . . .
H7A H 1.3463 0.3535 0.3658 0.075 Uiso 1 1 calc R U . . .
H7B H 1.3151 0.4367 0.4059 0.075 Uiso 1 1 calc R U . . .
H7C H 1.3916 0.4671 0.3613 0.075 Uiso 1 1 calc R U . . .
C8 C 1.1765(4) 0.6190(3) 0.39178(14) 0.0577(11) Uani 1 1 d . . . . .
H8A H 1.2049 0.5838 0.4205 0.087 Uiso 1 1 calc R U . . .
H8B H 1.1067 0.6496 0.3997 0.087 Uiso 1 1 calc R U . . .
H8C H 1.2270 0.6725 0.3819 0.087 Uiso 1 1 calc R U . . .
C9 C 1.0017(3) 0.6337(3) 0.30263(17) 0.0662(12) Uani 1 1 d . . . . .
H9A H 1.0297 0.6826 0.2789 0.099 Uiso 1 1 calc R U . . .
H9B H 0.9878 0.6685 0.3335 0.099 Uiso 1 1 calc R U . . .
H9C H 0.9346 0.6041 0.2904 0.099 Uiso 1 1 calc R U . . .
C10 C 1.0465(4) 0.4458(4) 0.22949(13) 0.0679(13) Uani 1 1 d . . . . .
H10A H 0.9746 0.4763 0.2308 0.102 Uiso 1 1 calc R U . . .
H10B H 1.0401 0.3724 0.2239 0.102 Uiso 1 1 calc R U . . .
H10C H 1.0877 0.4767 0.2029 0.102 Uiso 1 1 calc R U . . .
B11 B 0.8663(3) 0.4278(3) 0.35582(14) 0.0291(7) Uani 1 1 d . . . . .
C12 C 0.7726(3) 0.1389(3) 0.43052(15) 0.0533(10) Uani 1 1 d . . . . .
C13 C 0.7881(3) 0.2165(3) 0.47762(15) 0.0556(11) Uani 1 1 d . . . . .
H12 H 0.712(3) 0.097(3) 0.4309(14) 0.063(12) Uiso 1 1 d . . . . .
H13 H 0.740(3) 0.218(3) 0.4990(13) 0.055(11) Uiso 1 1 d . . . . .
S1 S 1.05733(7) 0.22053(6) 0.33450(3) 0.0384(2) Uani 1 1 d . . . . .
S2 S 1.09172(8) 0.39102(7) 0.43948(3) 0.0424(2) Uani 1 1 d . . . . .
Ti1 Ti 1.04876(4) 0.39541(4) 0.35511(2) 0.02652(17) Uani 1 1 d . . . . .
H2B H 0.912(3) 0.475(3) 0.3694(12) 0.043(9) Uiso 1 1 d . . . . .
H1B H 0.795(3) 0.461(3) 0.3491(12) 0.052(10) Uiso 1 1 d . . . . .
H3B H 0.906(3) 0.403(3) 0.3242(13) 0.051(10) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
B1 B11 1.750(5) . ?
B1 B10 1.764(5) . ?
B1 B6 1.788(5) . ?
B1 B7 1.794(5) . ?
B1 B2 1.811(5) . ?
B1 B3 1.829(5) . ?
B1 Ti1 2.665(4) . ?
B2 B5 1.777(5) . ?
B2 B6 1.777(5) . ?
B2 B4 1.794(5) . ?
B2 B3 1.810(5) . ?
B2 S1 1.851(4) . ?
B2 Ti1 2.738(3) . ?
B3 B8 1.775(5) . ?
B3 B7 1.781(5) . ?
B3 B4 1.792(5) . ?
B3 S2 1.843(4) . ?
B3 Ti1 2.742(3) . ?
B4 B9 1.763(6) . ?
B4 B8 1.781(6) . ?
B4 B5 1.787(6) . ?
B4 H4 1.1000 . ?
B5 C12 1.681(6) . ?
B5 B9 1.763(6) . ?
B5 B6 1.789(6) . ?
B5 H5 1.1000 . ?
B6 C12 1.689(5) . ?
B6 B10 1.772(6) . ?
B6 H6 1.1000 . ?
B7 C13 1.684(5) . ?
B7 B10 1.778(6) . ?
B7 B8 1.786(6) . ?
B7 H7 1.1000 . ?
B8 C13 1.678(6) . ?
B8 B9 1.762(6) . ?
B8 H8 1.1000 . ?
B9 C12 1.696(6) . ?
B9 C13 1.702(6) . ?
B9 H9 1.1000 . ?
B10 C13 1.720(6) . ?
B10 C12 1.726(6) . ?
B10 H10 1.1000 . ?
C1 C5 1.404(5) . ?
C1 C2 1.421(4) . ?
C1 C6 1.504(5) . ?
C1 Ti1 2.380(3) . ?
C2 C3 1.414(4) . ?
C2 C7 1.509(4) . ?
C2 Ti1 2.373(3) . ?
C3 C4 1.420(4) . ?
C3 C8 1.502(4) . ?
C3 Ti1 2.352(3) . ?
C4 C5 1.415(5) . ?
C4 C9 1.507(5) . ?
C4 Ti1 2.352(3) . ?
C5 C10 1.509(5) . ?
C5 Ti1 2.360(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
B11 Ti1 2.259(4) . ?
B11 H2B 0.90(3) . ?
B11 H1B 0.98(4) . ?
B11 H3B 1.03(4) . ?
C12 C13 1.626(6) . ?
C12 H12 0.91(4) . ?
C13 H13 0.82(4) . ?
S1 Ti1 2.3214(9) . ?
S2 Ti1 2.3321(9) . ?
Ti1 H2B 2.00(3) . ?
Ti1 H3B 1.93(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B11 B1 B10 123.3(3) . . ?
B11 B1 B6 123.5(3) . . ?
B10 B1 B6 59.8(2) . . ?
B11 B1 B7 122.3(3) . . ?
B10 B1 B7 60.0(2) . . ?
B6 B1 B7 107.0(3) . . ?
B11 B1 B2 121.9(3) . . ?
B10 B1 B2 107.0(3) . . ?
B6 B1 B2 59.2(2) . . ?
B7 B1 B2 106.4(3) . . ?
B11 B1 B3 121.0(3) . . ?
B10 B1 B3 107.0(3) . . ?
B6 B1 B3 106.7(2) . . ?
B7 B1 B3 58.9(2) . . ?
B2 B1 B3 59.63(19) . . ?
B11 B1 Ti1 57.15(15) . . ?
B10 B1 Ti1 179.5(3) . . ?
B6 B1 Ti1 120.1(2) . . ?
B7 B1 Ti1 119.7(2) . . ?
B2 B1 Ti1 72.63(16) . . ?
B3 B1 Ti1 72.51(16) . . ?
B5 B2 B6 60.4(2) . . ?
B5 B2 B4 60.0(2) . . ?
B6 B2 B4 108.4(3) . . ?
B5 B2 B3 107.7(2) . . ?
B6 B2 B3 108.0(3) . . ?
B4 B2 B3 59.65(19) . . ?
B5 B2 B1 108.5(3) . . ?
B6 B2 B1 59.8(2) . . ?
B4 B2 B1 108.8(3) . . ?
B3 B2 B1 60.7(2) . . ?
B5 B2 S1 125.9(2) . . ?
B6 B2 S1 122.1(2) . . ?
B4 B2 S1 123.5(2) . . ?
B3 B2 S1 118.8(2) . . ?
B1 B2 S1 117.2(2) . . ?
B5 B2 Ti1 176.8(2) . . ?
B6 B2 Ti1 117.0(2) . . ?
B4 B2 Ti1 120.5(2) . . ?
B3 B2 Ti1 70.82(15) . . ?
B1 B2 Ti1 68.24(15) . . ?
S1 B2 Ti1 56.91(9) . . ?
B8 B3 B7 60.3(2) . . ?
B8 B3 B4 59.9(2) . . ?
B7 B3 B4 108.1(3) . . ?
B8 B3 B2 107.1(2) . . ?
B7 B3 B2 106.9(3) . . ?
B4 B3 B2 59.74(19) . . ?
B8 B3 B1 107.9(3) . . ?
B7 B3 B1 59.6(2) . . ?
B4 B3 B1 108.0(2) . . ?
B2 B3 B1 59.67(19) . . ?
B8 B3 S2 126.6(2) . . ?
B7 B3 S2 122.2(2) . . ?
B4 B3 S2 123.9(2) . . ?
B2 B3 S2 119.3(2) . . ?
B1 B3 S2 117.4(2) . . ?
B8 B3 Ti1 175.8(2) . . ?
B7 B3 Ti1 116.6(2) . . ?
B4 B3 Ti1 120.4(2) . . ?
B2 B3 Ti1 70.61(15) . . ?
B1 B3 Ti1 67.97(15) . . ?
S2 B3 Ti1 57.20(9) . . ?
B9 B4 B8 59.6(2) . . ?
B9 B4 B5 59.6(2) . . ?
B8 B4 B5 107.3(3) . . ?
B9 B4 B3 107.4(3) . . ?
B8 B4 B3 59.5(2) . . ?
B5 B4 B3 108.0(3) . . ?
B9 B4 B2 107.0(3) . . ?
B8 B4 B2 107.5(3) . . ?
B5 B4 B2 59.5(2) . . ?
B3 B4 B2 60.61(19) . . ?
B9 B4 H4 122.4 . . ?
B8 B4 H4 122.2 . . ?
B5 B4 H4 122.1 . . ?
B3 B4 H4 121.6 . . ?
B2 B4 H4 122.0 . . ?
C12 B5 B9 58.9(2) . . ?
C12 B5 B2 103.9(3) . . ?
B9 B5 B2 107.8(3) . . ?
C12 B5 B4 104.4(3) . . ?
B9 B5 B4 59.5(2) . . ?
B2 B5 B4 60.5(2) . . ?
C12 B5 B6 58.2(2) . . ?
B9 B5 B6 107.9(3) . . ?
B2 B5 B6 59.8(2) . . ?
B4 B5 B6 108.3(3) . . ?
C12 B5 H5 125.2 . . ?
B9 B5 H5 121.5 . . ?
B2 B5 H5 122.6 . . ?
B4 B5 H5 122.2 . . ?
B6 B5 H5 121.5 . . ?
C12 B6 B10 59.8(2) . . ?
C12 B6 B2 103.5(3) . . ?
B10 B6 B2 108.1(3) . . ?
C12 B6 B1 104.9(3) . . ?
B10 B6 B1 59.4(2) . . ?
B2 B6 B1 61.0(2) . . ?
C12 B6 B5 57.7(2) . . ?
B10 B6 B5 108.6(3) . . ?
B2 B6 B5 59.8(2) . . ?
B1 B6 B5 109.0(3) . . ?
C12 B6 H6 125.3 . . ?
B10 B6 H6 121.1 . . ?
B2 B6 H6 122.6 . . ?
B1 B6 H6 121.8 . . ?
B5 B6 H6 121.4 . . ?
C13 B7 B10 59.5(2) . . ?
C13 B7 B3 103.7(3) . . ?
B10 B7 B3 108.5(3) . . ?
C13 B7 B8 57.7(2) . . ?
B10 B7 B8 108.3(3) . . ?
B3 B7 B8 59.7(2) . . ?
C13 B7 B1 104.5(3) . . ?
B10 B7 B1 59.2(2) . . ?
B3 B7 B1 61.6(2) . . ?
B8 B7 B1 108.9(3) . . ?
C13 B7 H7 125.4 . . ?
B10 B7 H7 121.2 . . ?
B3 B7 H7 122.2 . . ?
B8 B7 H7 121.5 . . ?
B1 B7 H7 121.8 . . ?
C13 B8 B9 59.2(2) . . ?
C13 B8 B3 104.2(3) . . ?
B9 B8 B3 108.2(3) . . ?
C13 B8 B4 104.7(3) . . ?
B9 B8 B4 59.7(2) . . ?
B3 B8 B4 60.5(2) . . ?
C13 B8 B7 58.1(2) . . ?
B9 B8 B7 108.2(3) . . ?
B3 B8 B7 60.0(2) . . ?
B4 B8 B7 108.4(3) . . ?
C13 B8 H8 125.1 . . ?
B9 B8 H8 121.3 . . ?
B3 B8 H8 122.3 . . ?
B4 B8 H8 122.2 . . ?
B7 B8 H8 121.5 . . ?
C12 B9 C13 57.2(2) . . ?
C12 B9 B8 104.5(3) . . ?
C13 B9 B8 57.9(2) . . ?
C12 B9 B4 104.8(3) . . ?
C13 B9 B4 104.4(3) . . ?
B8 B9 B4 60.7(2) . . ?
C12 B9 B5 58.1(2) . . ?
C13 B9 B5 104.4(3) . . ?
B8 B9 B5 109.2(3) . . ?
B4 B9 B5 60.9(2) . . ?
C12 B9 H9 124.8 . . ?
C13 B9 H9 125.1 . . ?
B8 B9 H9 121.8 . . ?
B4 B9 H9 122.5 . . ?
B5 B9 H9 121.7 . . ?
C13 B10 C12 56.3(2) . . ?
C13 B10 B1 104.3(3) . . ?
C12 B10 B1 104.4(3) . . ?
C13 B10 B6 103.3(3) . . ?
C12 B10 B6 57.7(2) . . ?
B1 B10 B6 60.8(2) . . ?
C13 B10 B7 57.5(2) . . ?
C12 B10 B7 103.2(3) . . ?
B1 B10 B7 60.8(2) . . ?
B6 B10 B7 108.4(3) . . ?
C13 B10 H10 125.7 . . ?
C12 B10 H10 125.6 . . ?
B1 B10 H10 122.3 . . ?
B6 B10 H10 122.2 . . ?
B7 B10 H10 122.3 . . ?
C5 C1 C2 108.0(3) . . ?
C5 C1 C6 125.9(3) . . ?
C2 C1 C6 125.8(3) . . ?
C5 C1 Ti1 72.00(18) . . ?
C2 C1 Ti1 72.36(17) . . ?
C6 C1 Ti1 126.3(2) . . ?
C3 C2 C1 108.1(3) . . ?
C3 C2 C7 125.6(3) . . ?
C1 C2 C7 126.2(3) . . ?
C3 C2 Ti1 71.77(17) . . ?
C1 C2 Ti1 72.86(17) . . ?
C7 C2 Ti1 125.3(2) . . ?
C2 C3 C4 107.7(3) . . ?
C2 C3 C8 125.4(3) . . ?
C4 C3 C8 126.8(3) . . ?
C2 C3 Ti1 73.40(17) . . ?
C4 C3 Ti1 72.41(17) . . ?
C8 C3 Ti1 123.5(2) . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 C9 125.6(3) . . ?
C3 C4 C9 126.4(3) . . ?
C5 C4 Ti1 72.85(17) . . ?
C3 C4 Ti1 72.44(17) . . ?
C9 C4 Ti1 123.8(2) . . ?
C1 C5 C4 108.4(3) . . ?
C1 C5 C10 126.0(3) . . ?
C4 C5 C10 125.5(3) . . ?
C1 C5 Ti1 73.54(17) . . ?
C4 C5 Ti1 72.20(17) . . ?
C10 C5 Ti1 124.3(2) . . ?
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 . . ?
B1 B11 Ti1 82.24(18) . . ?
B1 B11 H2B 107(2) . . ?
Ti1 B11 H2B 62(2) . . ?
B1 B11 H1B 117(2) . . ?
Ti1 B11 H1B 161(2) . . ?
H2B B11 H1B 108(3) . . ?
B1 B11 H3B 104.9(18) . . ?
Ti1 B11 H3B 58.2(19) . . ?
H2B B11 H3B 105(3) . . ?
H1B B11 H3B 113(3) . . ?
C13 C12 B5 111.8(3) . . ?
C13 C12 B6 111.4(3) . . ?
B5 C12 B6 64.1(2) . . ?
C13 C12 B9 61.6(3) . . ?
B5 C12 B9 62.9(2) . . ?
B6 C12 B9 116.1(3) . . ?
C13 C12 B10 61.7(2) . . ?
B5 C12 B10 116.1(3) . . ?
B6 C12 B10 62.5(2) . . ?
B9 C12 B10 115.6(3) . . ?
C13 C12 H12 116(2) . . ?
B5 C12 H12 122(2) . . ?
B6 C12 H12 121(2) . . ?
B9 C12 H12 116(2) . . ?
B10 C12 H12 114(2) . . ?
C12 C13 B8 111.8(3) . . ?
C12 C13 B7 112.2(3) . . ?
B8 C13 B7 64.2(2) . . ?
C12 C13 B9 61.2(3) . . ?
B8 C13 B9 62.9(3) . . ?
B7 C13 B9 116.2(3) . . ?
C12 C13 B10 62.0(3) . . ?
B8 C13 B10 116.5(3) . . ?
B7 C13 B10 63.0(2) . . ?
B9 C13 B10 115.6(3) . . ?
C12 C13 H13 119(3) . . ?
B8 C13 H13 121(3) . . ?
B7 C13 H13 117(3) . . ?
B9 C13 H13 120(3) . . ?
B10 C13 H13 112(3) . . ?
B2 S1 Ti1 81.17(11) . . ?
B3 S2 Ti1 81.17(11) . . ?
B11 Ti1 S1 103.03(10) . . ?
B11 Ti1 S2 102.50(10) . . ?
S1 Ti1 S2 101.49(4) . . ?
B11 Ti1 C4 91.94(12) . . ?
S1 Ti1 C4 133.21(9) . . ?
S2 Ti1 C4 118.30(9) . . ?
B11 Ti1 C3 115.42(13) . . ?
S1 Ti1 C3 137.93(9) . . ?
S2 Ti1 C3 86.79(8) . . ?
C4 Ti1 C3 35.15(11) . . ?
B11 Ti1 C5 102.87(13) . . ?
S1 Ti1 C5 98.26(9) . . ?
S2 Ti1 C5 143.18(8) . . ?
C4 Ti1 C5 34.95(12) . . ?
C3 Ti1 C5 58.22(11) . . ?
B11 Ti1 C2 148.91(12) . . ?
S1 Ti1 C2 103.73(8) . . ?
S2 Ti1 C2 87.38(7) . . ?
C4 Ti1 C2 57.94(11) . . ?
C3 Ti1 C2 34.83(11) . . ?
C5 Ti1 C2 57.73(11) . . ?
B11 Ti1 C1 136.53(12) . . ?
S1 Ti1 C1 82.64(8) . . ?
S2 Ti1 C1 118.76(8) . . ?
C4 Ti1 C1 57.77(12) . . ?
C3 Ti1 C1 58.01(11) . . ?
C5 Ti1 C1 34.46(11) . . ?
C2 Ti1 C1 34.78(10) . . ?
B11 Ti1 B1 40.61(12) . . ?
S1 Ti1 B1 77.32(8) . . ?
S2 Ti1 B1 77.48(8) . . ?
C4 Ti1 B1 132.14(11) . . ?
C3 Ti1 B1 144.17(11) . . ?
C5 Ti1 B1 137.58(11) . . ?
C2 Ti1 B1 164.66(11) . . ?
C1 Ti1 B1 156.61(11) . . ?
B11 Ti1 B2 76.39(12) . . ?
S1 Ti1 B2 41.92(8) . . ?
S2 Ti1 B2 76.40(8) . . ?
C4 Ti1 B2 163.34(11) . . ?
C3 Ti1 B2 161.50(11) . . ?
C5 Ti1 B2 135.72(11) . . ?
C2 Ti1 B2 134.69(11) . . ?
C1 Ti1 B2 124.13(11) . . ?
B1 Ti1 B2 39.13(11) . . ?
B11 Ti1 B3 76.40(12) . . ?
S1 Ti1 B3 76.51(8) . . ?
S2 Ti1 B3 41.63(8) . . ?
C4 Ti1 B3 150.22(12) . . ?
C3 Ti1 B3 127.30(11) . . ?
C5 Ti1 B3 174.29(11) . . ?
C2 Ti1 B3 125.38(11) . . ?
C1 Ti1 B3 144.87(11) . . ?
B1 Ti1 B3 39.53(11) . . ?
B2 Ti1 B3 38.57(10) . . ?
B11 Ti1 H2B 23.5(10) . . ?
S1 Ti1 H2B 125.7(10) . . ?
S2 Ti1 H2B 90.7(10) . . ?
C4 Ti1 H2B 79.7(9) . . ?
C3 Ti1 H2B 94.9(10) . . ?
C5 Ti1 H2B 102.5(9) . . ?
C2 Ti1 H2B 129.8(10) . . ?
C1 Ti1 H2B 135.7(9) . . ?
B1 Ti1 H2B 53.9(10) . . ?
B2 Ti1 H2B 93.0(10) . . ?
B3 Ti1 H2B 79.1(9) . . ?
B11 Ti1 H3B 27.0(11) . . ?
S1 Ti1 H3B 89.2(10) . . ?
S2 Ti1 H3B 128.6(11) . . ?
C4 Ti1 H3B 84.7(10) . . ?
C3 Ti1 H3B 117.6(10) . . ?
C5 Ti1 H3B 82.1(10) . . ?
C2 Ti1 H3B 138.9(10) . . ?
C1 Ti1 H3B 112.4(11) . . ?
B1 Ti1 H3B 55.9(10) . . ?
B2 Ti1 H3B 79.6(10) . . ?
B3 Ti1 H3B 95.4(10) . . ?
H2B Ti1 H3B 46.0(13) . . ?

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
B11 B1 B2 B5 -149.9(3) . . . . ?
B10 B1 B2 B5 0.3(4) . . . . ?
B6 B1 B2 B5 -37.1(3) . . . . ?
B7 B1 B2 B5 63.2(3) . . . . ?
B3 B1 B2 B5 100.4(3) . . . . ?
Ti1 B1 B2 B5 179.9(2) . . . . ?
B11 B1 B2 B6 -112.7(3) . . . . ?
B10 B1 B2 B6 37.4(3) . . . . ?
B7 B1 B2 B6 100.3(3) . . . . ?
B3 B1 B2 B6 137.5(3) . . . . ?
Ti1 B1 B2 B6 -143.0(2) . . . . ?
B11 B1 B2 B4 146.4(3) . . . . ?
B10 B1 B2 B4 -63.5(3) . . . . ?
B6 B1 B2 B4 -100.9(3) . . . . ?
B7 B1 B2 B4 -0.6(3) . . . . ?
B3 B1 B2 B4 36.6(2) . . . . ?
Ti1 B1 B2 B4 116.2(2) . . . . ?
B11 B1 B2 B3 109.8(3) . . . . ?
B10 B1 B2 B3 -100.1(3) . . . . ?
B6 B1 B2 B3 -137.5(3) . . . . ?
B7 B1 B2 B3 -37.2(2) . . . . ?
Ti1 B1 B2 B3 79.53(16) . . . . ?
B11 B1 B2 S1 0.3(4) . . . . ?
B10 B1 B2 S1 150.4(2) . . . . ?
B6 B1 B2 S1 113.0(3) . . . . ?
B7 B1 B2 S1 -146.7(2) . . . . ?
B3 B1 B2 S1 -109.5(3) . . . . ?
Ti1 B1 B2 S1 -29.94(19) . . . . ?
B11 B1 B2 Ti1 30.2(3) . . . . ?
B10 B1 B2 Ti1 -179.6(3) . . . . ?
B6 B1 B2 Ti1 143.0(2) . . . . ?
B7 B1 B2 Ti1 -116.7(2) . . . . ?
B3 B1 B2 Ti1 -79.53(16) . . . . ?
B5 B2 B3 B8 -0.7(3) . . . . ?
B6 B2 B3 B8 63.2(3) . . . . ?
B4 B2 B3 B8 -38.1(3) . . . . ?
B1 B2 B3 B8 101.0(3) . . . . ?
S1 B2 B3 B8 -152.1(2) . . . . ?
Ti1 B2 B3 B8 176.3(2) . . . . ?
B5 B2 B3 B7 -64.1(3) . . . . ?
B6 B2 B3 B7 -0.2(3) . . . . ?
B4 B2 B3 B7 -101.5(3) . . . . ?
B1 B2 B3 B7 37.6(2) . . . . ?
S1 B2 B3 B7 144.5(2) . . . . ?
Ti1 B2 B3 B7 112.9(2) . . . . ?
B5 B2 B3 B4 37.4(3) . . . . ?
B6 B2 B3 B4 101.3(3) . . . . ?
B1 B2 B3 B4 139.1(3) . . . . ?
S1 B2 B3 B4 -114.0(3) . . . . ?
Ti1 B2 B3 B4 -145.6(2) . . . . ?
B5 B2 B3 B1 -101.7(3) . . . . ?
B6 B2 B3 B1 -37.9(2) . . . . ?
B4 B2 B3 B1 -139.1(3) . . . . ?
S1 B2 B3 B1 106.9(3) . . . . ?
Ti1 B2 B3 B1 75.24(16) . . . . ?
B5 B2 B3 S2 151.8(2) . . . . ?
B6 B2 B3 S2 -144.3(2) . . . . ?
B4 B2 B3 S2 114.4(3) . . . . ?
B1 B2 B3 S2 -106.4(3) . . . . ?
S1 B2 B3 S2 0.4(4) . . . . ?
Ti1 B2 B3 S2 -31.20(18) . . . . ?
B5 B2 B3 Ti1 -177.0(3) . . . . ?
B6 B2 B3 Ti1 -113.1(2) . . . . ?
B4 B2 B3 Ti1 145.6(2) . . . . ?
B1 B2 B3 Ti1 -75.24(16) . . . . ?
S1 B2 B3 Ti1 31.62(18) . . . . ?
B11 B1 B3 B8 149.0(3) . . . . ?
B10 B1 B3 B8 0.3(3) . . . . ?
B6 B1 B3 B8 -62.5(3) . . . . ?
B7 B1 B3 B8 37.6(3) . . . . ?
B2 B1 B3 B8 -99.8(3) . . . . ?
Ti1 B1 B3 B8 -179.5(2) . . . . ?
B11 B1 B3 B7 111.4(3) . . . . ?
B10 B1 B3 B7 -37.2(3) . . . . ?
B6 B1 B3 B7 -100.1(3) . . . . ?
B2 B1 B3 B7 -137.4(3) . . . . ?
Ti1 B1 B3 B7 142.9(2) . . . . ?
B11 B1 B3 B4 -147.7(3) . . . . ?
B10 B1 B3 B4 63.6(3) . . . . ?
B6 B1 B3 B4 0.8(3) . . . . ?
B7 B1 B3 B4 100.9(3) . . . . ?
B2 B1 B3 B4 -36.5(2) . . . . ?
Ti1 B1 B3 B4 -116.2(2) . . . . ?
B11 B1 B3 B2 -111.2(3) . . . . ?
B10 B1 B3 B2 100.1(3) . . . . ?
B6 B1 B3 B2 37.3(2) . . . . ?
B7 B1 B3 B2 137.4(3) . . . . ?
Ti1 B1 B3 B2 -79.74(16) . . . . ?
B11 B1 B3 S2 -1.7(4) . . . . ?
B10 B1 B3 S2 -150.3(2) . . . . ?
B6 B1 B3 S2 146.8(2) . . . . ?
B7 B1 B3 S2 -113.1(3) . . . . ?
B2 B1 B3 S2 109.5(3) . . . . ?
Ti1 B1 B3 S2 29.81(19) . . . . ?
B11 B1 B3 Ti1 -31.5(2) . . . . ?
B10 B1 B3 Ti1 179.9(3) . . . . ?
B6 B1 B3 Ti1 117.0(2) . . . . ?
B7 B1 B3 Ti1 -142.9(2) . . . . ?
B2 B1 B3 Ti1 79.74(16) . . . . ?
B8 B3 B4 B9 37.0(3) . . . . ?
B7 B3 B4 B9 -0.7(4) . . . . ?
B2 B3 B4 B9 -100.1(3) . . . . ?
B1 B3 B4 B9 -63.7(3) . . . . ?
S2 B3 B4 B9 153.1(3) . . . . ?
Ti1 B3 B4 B9 -138.2(2) . . . . ?
B7 B3 B4 B8 -37.6(3) . . . . ?
B2 B3 B4 B8 -137.1(3) . . . . ?
B1 B3 B4 B8 -100.6(3) . . . . ?
S2 B3 B4 B8 116.1(3) . . . . ?
Ti1 B3 B4 B8 -175.2(3) . . . . ?
B8 B3 B4 B5 99.8(3) . . . . ?
B7 B3 B4 B5 62.2(3) . . . . ?
B2 B3 B4 B5 -37.2(2) . . . . ?
B1 B3 B4 B5 -0.8(3) . . . . ?
S2 B3 B4 B5 -144.1(2) . . . . ?
Ti1 B3 B4 B5 -75.3(3) . . . . ?
B8 B3 B4 B2 137.1(3) . . . . ?
B7 B3 B4 B2 99.4(3) . . . . ?
B1 B3 B4 B2 36.4(2) . . . . ?
S2 B3 B4 B2 -106.8(3) . . . . ?
Ti1 B3 B4 B2 -38.1(2) . . . . ?
B5 B2 B4 B9 -37.3(3) . . . . ?
B6 B2 B4 B9 0.3(3) . . . . ?
B3 B2 B4 B9 100.8(3) . . . . ?
B1 B2 B4 B9 63.7(3) . . . . ?
S1 B2 B4 B9 -152.8(2) . . . . ?
Ti1 B2 B4 B9 139.0(2) . . . . ?
B5 B2 B4 B8 -100.1(3) . . . . ?
B6 B2 B4 B8 -62.5(3) . . . . ?
B3 B2 B4 B8 38.0(2) . . . . ?
B1 B2 B4 B8 0.9(3) . . . . ?
S1 B2 B4 B8 144.4(3) . . . . ?
Ti1 B2 B4 B8 76.2(3) . . . . ?
B6 B2 B4 B5 37.6(3) . . . . ?
B3 B2 B4 B5 138.1(3) . . . . ?
B1 B2 B4 B5 101.0(3) . . . . ?
S1 B2 B4 B5 -115.5(3) . . . . ?
Ti1 B2 B4 B5 176.3(3) . . . . ?
B5 B2 B4 B3 -138.1(3) . . . . ?
B6 B2 B4 B3 -100.5(3) . . . . ?
B1 B2 B4 B3 -37.1(2) . . . . ?
S1 B2 B4 B3 106.4(3) . . . . ?
Ti1 B2 B4 B3 38.2(2) . . . . ?
B6 B2 B5 C12 -39.4(3) . . . . ?
B4 B2 B5 C12 98.9(3) . . . . ?
B3 B2 B5 C12 61.7(3) . . . . ?
B1 B2 B5 C12 -2.6(4) . . . . ?
S1 B2 B5 C12 -149.5(3) . . . . ?
B6 B2 B5 B9 -100.8(3) . . . . ?
B4 B2 B5 B9 37.5(3) . . . . ?
B3 B2 B5 B9 0.3(4) . . . . ?
B1 B2 B5 B9 -64.0(4) . . . . ?
S1 B2 B5 B9 149.1(3) . . . . ?
B6 B2 B5 B4 -138.3(3) . . . . ?
B3 B2 B5 B4 -37.2(3) . . . . ?
B1 B2 B5 B4 -101.5(3) . . . . ?
S1 B2 B5 B4 111.6(3) . . . . ?
B4 B2 B5 B6 138.3(3) . . . . ?
B3 B2 B5 B6 101.1(3) . . . . ?
B1 B2 B5 B6 36.9(3) . . . . ?
S1 B2 B5 B6 -110.1(3) . . . . ?
B9 B4 B5 C12 39.8(3) . . . . ?
B8 B4 B5 C12 2.6(3) . . . . ?
B3 B4 B5 C12 -60.2(3) . . . . ?
B2 B4 B5 C12 -98.0(3) . . . . ?
B8 B4 B5 B9 -37.2(3) . . . . ?
B3 B4 B5 B9 -100.0(3) . . . . ?
B2 B4 B5 B9 -137.7(3) . . . . ?
B9 B4 B5 B2 137.7(3) . . . . ?
B8 B4 B5 B2 100.5(3) . . . . ?
B3 B4 B5 B2 37.7(2) . . . . ?
B9 B4 B5 B6 100.5(3) . . . . ?
B8 B4 B5 B6 63.3(3) . . . . ?
B3 B4 B5 B6 0.5(4) . . . . ?
B2 B4 B5 B6 -37.3(3) . . . . ?
B5 B2 B6 C12 39.1(3) . . . . ?
B4 B2 B6 C12 1.7(3) . . . . ?
B3 B2 B6 C12 -61.4(3) . . . . ?
B1 B2 B6 C12 -99.7(3) . . . . ?
S1 B2 B6 C12 155.2(2) . . . . ?
Ti1 B2 B6 C12 -138.6(2) . . . . ?
B5 B2 B6 B10 101.4(3) . . . . ?
B4 B2 B6 B10 64.0(3) . . . . ?
B3 B2 B6 B10 0.8(3) . . . . ?
B1 B2 B6 B10 -37.5(3) . . . . ?
S1 B2 B6 B10 -142.5(3) . . . . ?
Ti1 B2 B6 B10 -76.4(3) . . . . ?
B5 B2 B6 B1 138.8(3) . . . . ?
B4 B2 B6 B1 101.4(3) . . . . ?
B3 B2 B6 B1 38.3(2) . . . . ?
S1 B2 B6 B1 -105.1(3) . . . . ?
Ti1 B2 B6 B1 -38.9(2) . . . . ?
B4 B2 B6 B5 -37.4(3) . . . . ?
B3 B2 B6 B5 -100.6(3) . . . . ?
B1 B2 B6 B5 -138.8(3) . . . . ?
S1 B2 B6 B5 116.1(3) . . . . ?
Ti1 B2 B6 B5 -177.7(3) . . . . ?
B11 B1 B6 C12 -152.5(3) . . . . ?
B10 B1 B6 C12 -40.3(3) . . . . ?
B7 B1 B6 C12 -1.8(4) . . . . ?
B2 B1 B6 C12 97.4(3) . . . . ?
B3 B1 B6 C12 60.0(3) . . . . ?
Ti1 B1 B6 C12 139.1(2) . . . . ?
B11 B1 B6 B10 -112.2(3) . . . . ?
B7 B1 B6 B10 38.5(3) . . . . ?
B2 B1 B6 B10 137.8(3) . . . . ?
B3 B1 B6 B10 100.3(3) . . . . ?
Ti1 B1 B6 B10 179.4(3) . . . . ?
B11 B1 B6 B2 110.0(3) . . . . ?
B10 B1 B6 B2 -137.8(3) . . . . ?
B7 B1 B6 B2 -99.3(3) . . . . ?
B3 B1 B6 B2 -37.5(2) . . . . ?
Ti1 B1 B6 B2 41.6(2) . . . . ?
B11 B1 B6 B5 147.0(3) . . . . ?
B10 B1 B6 B5 -100.8(3) . . . . ?
B7 B1 B6 B5 -62.3(3) . . . . ?
B2 B1 B6 B5 37.0(2) . . . . ?
B3 B1 B6 B5 -0.5(3) . . . . ?
Ti1 B1 B6 B5 78.6(3) . . . . ?
B9 B5 B6 C12 -32.9(3) . . . . ?
B2 B5 B6 C12 -133.5(3) . . . . ?
B4 B5 B6 C12 -95.9(3) . . . . ?
C12 B5 B6 B10 32.9(3) . . . . ?
B9 B5 B6 B10 -0.1(4) . . . . ?
B2 B5 B6 B10 -100.6(3) . . . . ?
B4 B5 B6 B10 -63.1(3) . . . . ?
C12 B5 B6 B2 133.5(3) . . . . ?
B9 B5 B6 B2 100.5(3) . . . . ?
B4 B5 B6 B2 37.5(3) . . . . ?
C12 B5 B6 B1 96.0(3) . . . . ?
B9 B5 B6 B1 63.0(3) . . . . ?
B2 B5 B6 B1 -37.5(2) . . . . ?
B4 B5 B6 B1 0.0(4) . . . . ?
B8 B3 B7 C13 -38.8(3) . . . . ?
B4 B3 B7 C13 -1.4(4) . . . . ?
B2 B3 B7 C13 61.6(3) . . . . ?
B1 B3 B7 C13 99.3(3) . . . . ?
S2 B3 B7 C13 -155.6(3) . . . . ?
Ti1 B3 B7 C13 138.0(2) . . . . ?
B8 B3 B7 B10 -100.9(3) . . . . ?
B4 B3 B7 B10 -63.4(3) . . . . ?
B2 B3 B7 B10 -0.4(3) . . . . ?
B1 B3 B7 B10 37.3(2) . . . . ?
S2 B3 B7 B10 142.3(3) . . . . ?
Ti1 B3 B7 B10 75.9(3) . . . . ?
B4 B3 B7 B8 37.5(3) . . . . ?
B2 B3 B7 B8 100.4(3) . . . . ?
B1 B3 B7 B8 138.1(3) . . . . ?
S2 B3 B7 B8 -116.8(3) . . . . ?
Ti1 B3 B7 B8 176.8(3) . . . . ?
B8 B3 B7 B1 -138.1(3) . . . . ?
B4 B3 B7 B1 -100.7(3) . . . . ?
B2 B3 B7 B1 -37.7(2) . . . . ?
S2 B3 B7 B1 105.1(3) . . . . ?
Ti1 B3 B7 B1 38.7(2) . . . . ?
B11 B1 B7 C13 152.8(3) . . . . ?
B10 B1 B7 C13 40.1(3) . . . . ?
B6 B1 B7 C13 1.7(4) . . . . ?
B2 B1 B7 C13 -60.4(3) . . . . ?
B3 B1 B7 C13 -97.9(3) . . . . ?
Ti1 B1 B7 C13 -139.4(2) . . . . ?
B11 B1 B7 B10 112.7(3) . . . . ?
B6 B1 B7 B10 -38.5(3) . . . . ?
B2 B1 B7 B10 -100.5(3) . . . . ?
B3 B1 B7 B10 -138.1(3) . . . . ?
Ti1 B1 B7 B10 -179.5(3) . . . . ?
B11 B1 B7 B3 -109.3(3) . . . . ?
B10 B1 B7 B3 138.1(3) . . . . ?
B6 B1 B7 B3 99.6(3) . . . . ?
B2 B1 B7 B3 37.5(2) . . . . ?
Ti1 B1 B7 B3 -41.5(2) . . . . ?
B11 B1 B7 B8 -146.8(3) . . . . ?
B10 B1 B7 B8 100.5(3) . . . . ?
B6 B1 B7 B8 62.1(3) . . . . ?
B2 B1 B7 B8 0.0(4) . . . . ?
B3 B1 B7 B8 -37.5(3) . . . . ?
Ti1 B1 B7 B8 -79.0(3) . . . . ?
B7 B3 B8 C13 39.1(3) . . . . ?
B4 B3 B8 C13 -99.0(3) . . . . ?
B2 B3 B8 C13 -61.0(3) . . . . ?
B1 B3 B8 C13 1.9(3) . . . . ?
S2 B3 B8 C13 149.1(3) . . . . ?
B7 B3 B8 B9 100.9(3) . . . . ?
B4 B3 B8 B9 -37.2(3) . . . . ?
B2 B3 B8 B9 0.8(4) . . . . ?
B1 B3 B8 B9 63.7(3) . . . . ?
S2 B3 B8 B9 -149.1(3) . . . . ?
B7 B3 B8 B4 138.1(3) . . . . ?
B2 B3 B8 B4 38.0(3) . . . . ?
B1 B3 B8 B4 100.9(3) . . . . ?
S2 B3 B8 B4 -111.9(3) . . . . ?
B4 B3 B8 B7 -138.1(3) . . . . ?
B2 B3 B8 B7 -100.1(3) . . . . ?
B1 B3 B8 B7 -37.2(3) . . . . ?
S2 B3 B8 B7 110.0(3) . . . . ?
B9 B4 B8 C13 -40.0(3) . . . . ?
B5 B4 B8 C13 -2.9(3) . . . . ?
B3 B4 B8 C13 98.3(3) . . . . ?
B2 B4 B8 C13 59.8(3) . . . . ?
B5 B4 B8 B9 37.2(3) . . . . ?
B3 B4 B8 B9 138.3(3) . . . . ?
B2 B4 B8 B9 99.8(3) . . . . ?
B9 B4 B8 B3 -138.3(3) . . . . ?
B5 B4 B8 B3 -101.1(3) . . . . ?
B2 B4 B8 B3 -38.5(2) . . . . ?
B9 B4 B8 B7 -100.7(3) . . . . ?
B5 B4 B8 B7 -63.6(3) . . . . ?
B3 B4 B8 B7 37.6(3) . . . . ?
B2 B4 B8 B7 -0.9(4) . . . . ?
B10 B7 B8 C13 -32.7(3) . . . . ?
B3 B7 B8 C13 -133.9(3) . . . . ?
B1 B7 B8 C13 -95.6(3) . . . . ?
C13 B7 B8 B9 33.0(3) . . . . ?
B10 B7 B8 B9 0.2(4) . . . . ?
B3 B7 B8 B9 -101.0(3) . . . . ?
B1 B7 B8 B9 -62.6(3) . . . . ?
C13 B7 B8 B3 133.9(3) . . . . ?
B10 B7 B8 B3 101.2(3) . . . . ?
B1 B7 B8 B3 38.4(3) . . . . ?
C13 B7 B8 B4 96.1(3) . . . . ?
B10 B7 B8 B4 63.4(4) . . . . ?
B3 B7 B8 B4 -37.8(3) . . . . ?
B1 B7 B8 B4 0.6(4) . . . . ?
C13 B8 B9 C12 34.5(3) . . . . ?
B3 B8 B9 C12 -61.5(4) . . . . ?
B4 B8 B9 C12 -99.1(3) . . . . ?
B7 B8 B9 C12 2.0(4) . . . . ?
B3 B8 B9 C13 -96.0(3) . . . . ?
B4 B8 B9 C13 -133.6(3) . . . . ?
B7 B8 B9 C13 -32.5(3) . . . . ?
C13 B8 B9 B4 133.6(3) . . . . ?
B3 B8 B9 B4 37.6(3) . . . . ?
B7 B8 B9 B4 101.1(3) . . . . ?
C13 B8 B9 B5 95.4(3) . . . . ?
B3 B8 B9 B5 -0.7(4) . . . . ?
B4 B8 B9 B5 -38.2(3) . . . . ?
B7 B8 B9 B5 62.9(4) . . . . ?
B8 B4 B9 C12 98.6(3) . . . . ?
B5 B4 B9 C12 -39.4(3) . . . . ?
B3 B4 B9 C12 61.6(3) . . . . ?
B2 B4 B9 C12 -2.1(4) . . . . ?
B8 B4 B9 C13 39.3(3) . . . . ?
B5 B4 B9 C13 -98.7(3) . . . . ?
B3 B4 B9 C13 2.4(4) . . . . ?
B2 B4 B9 C13 -61.4(3) . . . . ?
B5 B4 B9 B8 -138.0(3) . . . . ?
B3 B4 B9 B8 -36.9(3) . . . . ?
B2 B4 B9 B8 -100.7(3) . . . . ?
B8 B4 B9 B5 138.0(3) . . . . ?
B3 B4 B9 B5 101.1(3) . . . . ?
B2 B4 B9 B5 37.3(3) . . . . ?
B2 B5 B9 C12 95.8(3) . . . . ?
B4 B5 B9 C12 133.7(3) . . . . ?
B6 B5 B9 C12 32.6(3) . . . . ?
C12 B5 B9 C13 -35.0(3) . . . . ?
B2 B5 B9 C13 60.8(4) . . . . ?
B4 B5 B9 C13 98.7(3) . . . . ?
B6 B5 B9 C13 -2.4(4) . . . . ?
C12 B5 B9 B8 -95.6(3) . . . . ?
B2 B5 B9 B8 0.2(4) . . . . ?
B4 B5 B9 B8 38.1(3) . . . . ?
B6 B5 B9 B8 -62.9(4) . . . . ?
C12 B5 B9 B4 -133.7(3) . . . . ?
B2 B5 B9 B4 -37.9(3) . . . . ?
B6 B5 B9 B4 -101.1(3) . . . . ?
B11 B1 B10 C13 -150.0(3) . . . . ?
B6 B1 B10 C13 97.5(3) . . . . ?
B7 B1 B10 C13 -39.1(3) . . . . ?
B2 B1 B10 C13 60.3(3) . . . . ?
B3 B1 B10 C13 -2.3(4) . . . . ?
B11 B1 B10 C12 151.7(3) . . . . ?
B6 B1 B10 C12 39.2(3) . . . . ?
B7 B1 B10 C12 -97.3(3) . . . . ?
B2 B1 B10 C12 2.1(4) . . . . ?
B3 B1 B10 C12 -60.6(3) . . . . ?
B11 B1 B10 B6 112.5(4) . . . . ?
B7 B1 B10 B6 -136.5(3) . . . . ?
B2 B1 B10 B6 -37.1(3) . . . . ?
B3 B1 B10 B6 -99.8(3) . . . . ?
B11 B1 B10 B7 -111.0(4) . . . . ?
B6 B1 B10 B7 136.5(3) . . . . ?
B2 B1 B10 B7 99.4(3) . . . . ?
B3 B1 B10 B7 36.8(3) . . . . ?
C12 B6 B10 C13 34.5(3) . . . . ?
B2 B6 B10 C13 -60.9(3) . . . . ?
B1 B6 B10 C13 -99.1(3) . . . . ?
B5 B6 B10 C13 2.5(4) . . . . ?
B2 B6 B10 C12 -95.4(3) . . . . ?
B1 B6 B10 C12 -133.6(3) . . . . ?
B5 B6 B10 C12 -32.1(3) . . . . ?
C12 B6 B10 B1 133.6(3) . . . . ?
B2 B6 B10 B1 38.2(2) . . . . ?
B5 B6 B10 B1 101.5(3) . . . . ?
C12 B6 B10 B7 94.3(3) . . . . ?
B2 B6 B10 B7 -1.1(4) . . . . ?
B1 B6 B10 B7 -39.3(3) . . . . ?
B5 B6 B10 B7 62.2(3) . . . . ?
B3 B7 B10 C13 95.3(3) . . . . ?
B8 B7 B10 C13 32.1(3) . . . . ?
B1 B7 B10 C13 133.6(3) . . . . ?
C13 B7 B10 C12 -34.4(3) . . . . ?
B3 B7 B10 C12 60.9(3) . . . . ?
B8 B7 B10 C12 -2.3(4) . . . . ?
B1 B7 B10 C12 99.2(3) . . . . ?
C13 B7 B10 B1 -133.6(3) . . . . ?
B3 B7 B10 B1 -38.3(2) . . . . ?
B8 B7 B10 B1 -101.6(3) . . . . ?
C13 B7 B10 B6 -94.4(3) . . . . ?
B3 B7 B10 B6 0.9(4) . . . . ?
B8 B7 B10 B6 -62.3(3) . . . . ?
B1 B7 B10 B6 39.2(3) . . . . ?
C5 C1 C2 C3 0.1(3) . . . . ?
C6 C1 C2 C3 174.0(3) . . . . ?
Ti1 C1 C2 C3 -63.6(2) . . . . ?
C5 C1 C2 C7 -174.8(3) . . . . ?
C6 C1 C2 C7 -0.9(5) . . . . ?
Ti1 C1 C2 C7 121.5(3) . . . . ?
C5 C1 C2 Ti1 63.6(2) . . . . ?
C6 C1 C2 Ti1 -122.4(3) . . . . ?
C1 C2 C3 C4 -0.5(3) . . . . ?
C7 C2 C3 C4 174.4(3) . . . . ?
Ti1 C2 C3 C4 -64.8(2) . . . . ?
C1 C2 C3 C8 -176.1(3) . . . . ?
C7 C2 C3 C8 -1.2(5) . . . . ?
Ti1 C2 C3 C8 119.6(3) . . . . ?
C1 C2 C3 Ti1 64.3(2) . . . . ?
C7 C2 C3 Ti1 -120.8(3) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C8 C3 C4 C5 176.3(3) . . . . ?
Ti1 C3 C4 C5 -64.7(2) . . . . ?
C2 C3 C4 C9 -175.1(3) . . . . ?
C8 C3 C4 C9 0.4(5) . . . . ?
Ti1 C3 C4 C9 119.4(3) . . . . ?
C2 C3 C4 Ti1 65.5(2) . . . . ?
C8 C3 C4 Ti1 -119.0(3) . . . . ?
C2 C1 C5 C4 0.4(3) . . . . ?
C6 C1 C5 C4 -173.5(3) . . . . ?
Ti1 C1 C5 C4 64.3(2) . . . . ?
C2 C1 C5 C10 175.3(3) . . . . ?
C6 C1 C5 C10 1.4(5) . . . . ?
Ti1 C1 C5 C10 -120.8(3) . . . . ?
C2 C1 C5 Ti1 -63.9(2) . . . . ?
C6 C1 C5 Ti1 122.2(3) . . . . ?
C3 C4 C5 C1 -0.7(3) . . . . ?
C9 C4 C5 C1 175.2(3) . . . . ?
Ti1 C4 C5 C1 -65.2(2) . . . . ?
C3 C4 C5 C10 -175.7(3) . . . . ?
C9 C4 C5 C10 0.3(5) . . . . ?
Ti1 C4 C5 C10 119.9(3) . . . . ?
C3 C4 C5 Ti1 64.4(2) . . . . ?
C9 C4 C5 Ti1 -119.6(3) . . . . ?
B10 B1 B11 Ti1 179.8(3) . . . . ?
B6 B1 B11 Ti1 -106.7(3) . . . . ?
B7 B1 B11 Ti1 106.9(3) . . . . ?
B2 B1 B11 Ti1 -34.9(3) . . . . ?
B3 B1 B11 Ti1 36.4(3) . . . . ?
B9 B5 C12 C13 38.8(3) . . . . ?
B2 B5 C12 C13 -63.8(4) . . . . ?
B4 B5 C12 C13 -1.3(4) . . . . ?
B6 B5 C12 C13 -104.1(3) . . . . ?
B9 B5 C12 B6 142.8(3) . . . . ?
B2 B5 C12 B6 40.2(3) . . . . ?
B4 B5 C12 B6 102.8(3) . . . . ?
B2 B5 C12 B9 -102.6(3) . . . . ?
B4 B5 C12 B9 -40.0(2) . . . . ?
B6 B5 C12 B9 -142.8(3) . . . . ?
B9 B5 C12 B10 106.8(4) . . . . ?
B2 B5 C12 B10 4.2(4) . . . . ?
B4 B5 C12 B10 66.8(4) . . . . ?
B6 B5 C12 B10 -36.0(3) . . . . ?
B10 B6 C12 C13 -38.8(3) . . . . ?
B2 B6 C12 C13 64.5(4) . . . . ?
B1 B6 C12 C13 1.3(4) . . . . ?
B5 B6 C12 C13 104.6(3) . . . . ?
B10 B6 C12 B5 -143.5(3) . . . . ?
B2 B6 C12 B5 -40.1(3) . . . . ?
B1 B6 C12 B5 -103.3(3) . . . . ?
B10 B6 C12 B9 -106.7(4) . . . . ?
B2 B6 C12 B9 -3.4(4) . . . . ?
B1 B6 C12 B9 -66.5(4) . . . . ?
B5 B6 C12 B9 36.8(3) . . . . ?
B2 B6 C12 B10 103.3(3) . . . . ?
B1 B6 C12 B10 40.2(3) . . . . ?
B5 B6 C12 B10 143.5(3) . . . . ?
B8 B9 C12 C13 -34.8(3) . . . . ?
B4 B9 C12 C13 -97.8(3) . . . . ?
B5 B9 C12 C13 -138.6(3) . . . . ?
C13 B9 C12 B5 138.6(3) . . . . ?
B8 B9 C12 B5 103.8(3) . . . . ?
B4 B9 C12 B5 40.8(3) . . . . ?
C13 B9 C12 B6 101.4(3) . . . . ?
B8 B9 C12 B6 66.6(4) . . . . ?
B4 B9 C12 B6 3.6(4) . . . . ?
B5 B9 C12 B6 -37.2(3) . . . . ?
C13 B9 C12 B10 31.0(3) . . . . ?
B8 B9 C12 B10 -3.8(4) . . . . ?
B4 B9 C12 B10 -66.8(4) . . . . ?
B5 B9 C12 B10 -107.6(3) . . . . ?
B1 B10 C12 C13 97.8(3) . . . . ?
B6 B10 C12 C13 138.5(3) . . . . ?
B7 B10 C12 C13 34.9(3) . . . . ?
C13 B10 C12 B5 -101.9(4) . . . . ?
B1 B10 C12 B5 -4.1(4) . . . . ?
B6 B10 C12 B5 36.6(3) . . . . ?
B7 B10 C12 B5 -67.0(4) . . . . ?
C13 B10 C12 B6 -138.5(3) . . . . ?
B1 B10 C12 B6 -40.7(3) . . . . ?
B7 B10 C12 B6 -103.6(3) . . . . ?
C13 B10 C12 B9 -31.0(3) . . . . ?
B1 B10 C12 B9 66.8(4) . . . . ?
B6 B10 C12 B9 107.5(3) . . . . ?
B7 B10 C12 B9 3.9(4) . . . . ?
B5 C12 C13 B8 -0.6(4) . . . . ?
B6 C12 C13 B8 -70.2(4) . . . . ?
B9 C12 C13 B8 38.7(3) . . . . ?
B10 C12 C13 B8 -109.4(3) . . . . ?
B5 C12 C13 B7 69.4(4) . . . . ?
B6 C12 C13 B7 -0.3(4) . . . . ?
B9 C12 C13 B7 108.7(3) . . . . ?
B10 C12 C13 B7 -39.4(3) . . . . ?
B5 C12 C13 B9 -39.3(3) . . . . ?
B6 C12 C13 B9 -108.9(3) . . . . ?
B10 C12 C13 B9 -148.1(3) . . . . ?
B5 C12 C13 B10 108.8(3) . . . . ?
B6 C12 C13 B10 39.2(3) . . . . ?
B9 C12 C13 B10 148.1(3) . . . . ?
B9 B8 C13 C12 -38.1(3) . . . . ?
B3 B8 C13 C12 64.9(3) . . . . ?
B4 B8 C13 C12 2.2(4) . . . . ?
B7 B8 C13 C12 105.0(3) . . . . ?
B9 B8 C13 B7 -143.0(3) . . . . ?
B3 B8 C13 B7 -40.0(3) . . . . ?
B4 B8 C13 B7 -102.8(3) . . . . ?
B3 B8 C13 B9 103.0(3) . . . . ?
B4 B8 C13 B9 40.2(3) . . . . ?
B7 B8 C13 B9 143.0(3) . . . . ?
B9 B8 C13 B10 -106.6(4) . . . . ?
B3 B8 C13 B10 -3.7(4) . . . . ?
B4 B8 C13 B10 -66.4(4) . . . . ?
B7 B8 C13 B10 36.4(3) . . . . ?
B10 B7 C13 C12 39.0(3) . . . . ?
B3 B7 C13 C12 -64.6(4) . . . . ?
B8 B7 C13 C12 -104.4(3) . . . . ?
B1 B7 C13 C12 -0.9(4) . . . . ?
B10 B7 C13 B8 143.4(3) . . . . ?
B3 B7 C13 B8 39.8(3) . . . . ?
B1 B7 C13 B8 103.5(3) . . . . ?
B10 B7 C13 B9 106.8(4) . . . . ?
B3 B7 C13 B9 3.1(4) . . . . ?
B8 B7 C13 B9 -36.6(3) . . . . ?
B1 B7 C13 B9 66.8(4) . . . . ?
B3 B7 C13 B10 -103.7(3) . . . . ?
B8 B7 C13 B10 -143.4(3) . . . . ?
B1 B7 C13 B10 -40.0(3) . . . . ?
B8 B9 C13 C12 139.2(3) . . . . ?
B4 B9 C13 C12 98.5(3) . . . . ?
B5 B9 C13 C12 35.4(3) . . . . ?
C12 B9 C13 B8 -139.2(3) . . . . ?
B4 B9 C13 B8 -40.7(3) . . . . ?
B5 B9 C13 B8 -103.8(3) . . . . ?
C12 B9 C13 B7 -102.1(3) . . . . ?
B8 B9 C13 B7 37.1(3) . . . . ?
B4 B9 C13 B7 -3.6(4) . . . . ?
B5 B9 C13 B7 -66.7(4) . . . . ?
C12 B9 C13 B10 -31.1(3) . . . . ?
B8 B9 C13 B10 108.1(3) . . . . ?
B4 B9 C13 B10 67.4(4) . . . . ?
B5 B9 C13 B10 4.3(4) . . . . ?
B1 B10 C13 C12 -97.9(3) . . . . ?
B6 B10 C13 C12 -35.2(3) . . . . ?
B7 B10 C13 C12 -138.7(3) . . . . ?
C12 B10 C13 B8 101.8(4) . . . . ?
B1 B10 C13 B8 3.9(4) . . . . ?
B6 B10 C13 B8 66.6(4) . . . . ?
B7 B10 C13 B8 -36.8(3) . . . . ?
C12 B10 C13 B7 138.7(3) . . . . ?
B1 B10 C13 B7 40.7(3) . . . . ?
B6 B10 C13 B7 103.5(3) . . . . ?
C12 B10 C13 B9 30.9(3) . . . . ?
B1 B10 C13 B9 -67.1(4) . . . . ?
B6 B10 C13 B9 -4.3(4) . . . . ?
B7 B10 C13 B9 -107.8(4) . . . . ?
B5 B2 S1 Ti1 178.0(3) . . . . ?
B6 B2 S1 Ti1 103.4(3) . . . . ?
B4 B2 S1 Ti1 -107.1(3) . . . . ?
B3 B2 S1 Ti1 -36.2(2) . . . . ?
B1 B2 S1 Ti1 33.6(2) . . . . ?
B8 B3 S2 Ti1 -177.8(3) . . . . ?
B7 B3 S2 Ti1 -102.9(3) . . . . ?
B4 B3 S2 Ti1 106.9(3) . . . . ?
B2 B3 S2 Ti1 35.5(2) . . . . ?
B1 B3 S2 Ti1 -33.2(2) . . . . ?

_refine_diff_density_max         0.273
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.057

# start Validation Reply Form
_vrf_PLAT356_CBD                 
;
PROBLEM: Short   X-BH3      Distance  B11      - H1B            0.98 Ang.  
RESPONSE: H-atoms are not fixed with constraint,it was identified from 
Fourier map and assigned, therfore this error may be due to bonding of 
hydrogen atom to the heavy metal Titanium.
;
_vrf_PLAT919_CBD                 
;
PROBLEM: Reflection # Likely Affected by the Beamstop ...          1 Check 
RESPONSE: This ALERT could be attributed to the number of reflections with
intensities seriously effected by the beamstop. This reflection are removed
from the final refinement since they are in systematic error.

;
_vrf_PLAT934_CBD                 
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check 
RESPONSE: This is due to the weak crystallinity of the sample. Different
weighting scheme of SHELX and PLATON also can lead to some differences.

;
# end Validation Reply Form

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

data_ti5-standard-settingsolex
_database_code_depnum_ccdc_archive 'CCDC 2451038'
loop_
_audit_author_name
_audit_author_address
'Monika Kucerakova'
;Institute of Physics
Czech Republic
;
_audit_update_record             
;
2025-05-15 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_audit_creation_date             2025-05-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C41.5 H65 B5 S7.5 Ti5)'
_chemical_formula_sum            'C83 H130 B10 S15 Ti10'
_chemical_formula_weight         2195.86
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   22.5923(5)
_cell_length_b                   21.4585(9)
_cell_length_c                   12.9948(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.7370(14)
_cell_angle_gamma                90
_cell_volume                     6256.3(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.396
_cell_measurement_theta_min      2.261
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.885
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.904
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       'polygon shape'
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0822
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            118101
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9411
_reflns_number_total             12788
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         12788
_refine_ls_number_restraints     1849
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0763
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1419P)²+14.4095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2465
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C4h-C3h \\sim C4g-C3g \\sim C4g-C5g \\sim C5h-C4h \\sim C5h-C49 \\sim C1h-C5g
\\sim C2h-C49 \\sim C1h-C2g
 \\sim C3g-C2g \\sim C2h-C3h
 with sigma of 0.02
 C5h-C10h \\sim C10g-C5g \\sim C4g-C9g \\sim C9h-C4h \\sim C3g-C8g \\sim
C8h-C3h \\sim C7g-C2h \\sim C7h-
 C2g \\sim C6h-C49 \\sim C1h-C6g
 with sigma of 0.02
 C4f-C3f \\sim C5f-C4f \\sim C5f-C1f \\sim C1f-C2f \\sim C3e-C2e \\sim C2f-C3f
\\sim C3e-C4e \\sim C5e-C4e
 \\sim C5e-C1e \\sim C2e-C1e
 with sigma of 0.02
 C4e-C9e \\sim C9f-C4f \\sim C5e-C10e \\sim C10f-C5f \\sim C6e-C1e \\sim
C6f-C1f \\sim C2e-C7e \\sim C7f-
 C2f \\sim C3e-C8e \\sim C8f-C3f
 with sigma of 0.02
 C2a-C1a \\sim C3a-C2a \\sim C2b-C1b \\sim C2b-C3b \\sim C3a-C4a \\sim C4b-C3b
\\sim C5b-C4b \\sim C4a-C5a
 \\sim C1b-C5b \\sim C1a-C5a
 with sigma of 0.02
 C7a-C2a \\sim C7b-C2b \\sim C8b-C3b \\sim C3a-C8a \\sim C9a-C4a \\sim C9b-C4b
\\sim C10a-C5a \\sim C10b-
 C5b \\sim C6a-C1a \\sim C6b-C1b
 with sigma of 0.02
 C5c-C1c \\sim C2c-C1c \\sim C5c-C4c \\sim C5d-C4d \\sim C4c-C3c \\sim C3d-C4d
\\sim C3d-C2d \\sim C2c-C3c
 \\sim C5d-C1d \\sim C2d-C1d
 with sigma of 0.02
 C10c-C5c \\sim C10d-C5d \\sim C6d-C1d \\sim C6c-C1c \\sim C7d-C2d \\sim
C7c-C2c \\sim C3d-C8d \\sim C8c-
 C3c \\sim C9c-C4c \\sim C9d-C4d
 with sigma of 0.02
 C4h-C9h \\sim C4g-C9g
 with sigma of 0.02
 C3g-C8g \\sim C8h-C3h
 with sigma of 0.02
 C3c-C5c \\sim C5h-C3h
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C8b) = Uanis(C8a)
Uanis(C9a) = Uanis(C9b)
Uanis(C10a) = Uanis(C10b)
Uanis(C6a) = Uanis(C6b)
Uanis(C7b) = Uanis(C7a)
Uanis(C5a) = Uanis(C5b)
Uanis(C1a) = Uanis(C1b)
Uanis(C2b) = Uanis(C2a)
Uanis(C3a) = Uanis(C3b)
Uanis(C3e) = Uanis(C3f)
Uanis(C4e) = Uanis(C4f)
Uanis(C5e) = Uanis(C5f)
Uanis(C1e) = Uanis(C1f)
Uanis(C2e) = Uanis(C2f)
Uanis(C8e) = Uanis(C8f)
Uanis(C9e) = Uanis(C9f)
Uanis(C7f) = Uanis(C7e)
Uanis(C6f) = Uanis(C6e)
Uanis(C10f) = Uanis(C10e)
Uanis(C5g) = Uanis(C5h)
Uanis(C4h) = Uanis(C4g)
Uanis(C3h) = Uanis(C3g)
Uanis(C2h) = Uanis(C2g)
Uanis(C7g) = Uanis(C7h)
Uanis(C8h) = Uanis(C8g)
Uanis(C9h) = Uanis(C9g)
Uanis(C10h) = Uanis(C10g)
Uanis(C6g) = Uanis(C6h)
Uanis(C7c) = Uanis(C7d)
Uanis(C6c) = Uanis(C6d)
Uanis(C10d) = Uanis(C10c)
Uanis(C9c) = Uanis(C9d)
Uanis(C8c) = Uanis(C8d)
Uanis(C2d) = Uanis(C2c)
Uanis(C1d) = Uanis(C1c)
Uanis(C49) = Uanis(C1h)
Uanis(C2b) = Uanis(C2a) = Uanis(C3b) = Uanis(C3a)
Uanis(C8h) = Uanis(C8g) = Uanis(C3h) = Uanis(C3g) = Uanis(C2h) = Uanis(C2g)
Uanis(C49) = Uanis(C1h) = Uanis(C5h) = Uanis(C5g) = Uanis(C6h) = Uanis(C6g) =
Uanis(C7g) = Uanis(C7h)
Uanis(C9h) = Uanis(C9g) = Uanis(C4h) = Uanis(C4g) = Uanis(C5h) = Uanis(C5g)
Uanis(C8f) = Uanis(C8e) = Uanis(C2f) = Uanis(C2e) = Uanis(C1f) = Uanis(C1e)
Uanis(B1) = Uanis(B4) = Uanis(B8) = Uanis(B9) = Uanis(B10) = Uanis(B3) =
Uanis(C4) = Uanis(C2) = Uanis(C1) = Uanis(C3) = Uanis(B6) = Uanis(B7) =
Uanis(B5) = Uanis(B2)
Uanis(C10h) = Uanis(C10g) = Uanis(C5g) = Uanis(C5h) = Uanis(C1h) = Uanis(C49)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
5. Others
 Sof(C10g)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C3g)=Sof(C4g)=Sof(C1h)=Sof(C2g)=
 Sof(C9g)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C8g)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C6g)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C7h)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C5g)=1-FVAR(1)
 Sof(C9h)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C10h)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(C5h)=Sof(C3h)=Sof(C4h)=Sof(C49)=Sof(C2h)=Sof(C8h)=Sof(H52A)=
 Sof(H52B)=Sof(H52C)=Sof(C6h)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C7g)=Sof(H54A)=
 Sof(H54B)=Sof(H54C)=FVAR(1)
 Sof(C3f)=Sof(C2f)=Sof(C4f)=Sof(C1f)=Sof(C6f)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C5f)=Sof(C7f)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C8f)=Sof(H82A)=Sof(H82B)=
 Sof(H82C)=Sof(C10f)=Sof(H83A)=Sof(H83B)=Sof(H83C)=Sof(C9f)=Sof(H84A)=Sof(H84B)=
 Sof(H84C)=1-FVAR(2)
 Sof(C1e)=Sof(C6e)=Sof(H36A)=Sof(H36B)=Sof(H36C)=Sof(C7e)=Sof(H41A)=Sof(H41B)=
 Sof(H41C)=Sof(C8e)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C10e)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C9e)=Sof(H44A)=Sof(H44B)=Sof(H44C)=Sof(C2e)=Sof(C4e)=Sof(C3e)=
 Sof(C5e)=FVAR(2)
 Sof(C5a)=Sof(C10a)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C1a)=Sof(C2a)=Sof(C6a)=
 Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(C7a)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C4a)=
 Sof(C8a)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C3a)=Sof(C9a)=Sof(H71A)=Sof(H71B)=
 Sof(H71C)=1-FVAR(3)
 Sof(C3b)=Sof(C4b)=Sof(C9b)=Sof(H31A)=Sof(H31B)=Sof(H31C)=Sof(C8b)=Sof(H32A)=
 Sof(H32B)=Sof(H32C)=Sof(C5b)=Sof(C10b)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C1b)=
 Sof(C2b)=Sof(C6b)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C7b)=Sof(H74A)=Sof(H74B)=
 Sof(H74C)=FVAR(3)
 Sof(C8d)=Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C1d)=Sof(C2d)=Sof(C4d)=Sof(C5d)=
 Sof(C7d)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C6d)=Sof(H22A)=Sof(H22B)=Sof(H22C)=
 Sof(C9d)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C10d)=Sof(H24A)=Sof(H24B)=Sof(H24C)=
 Sof(C3d)=1-FVAR(4)
 Sof(C3c)=Sof(C8c)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C1c)=Sof(C2c)=Sof(C4c)=
 Sof(C5c)=Sof(C7c)=Sof(H61A)=Sof(H61B)=Sof(H61C)=Sof(C6c)=Sof(H62A)=Sof(H62B)=
 Sof(H62C)=Sof(C9c)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C10c)=Sof(H64A)=Sof(H64B)=
 Sof(H64C)=FVAR(4)
 Fixed Sof: S7(0.5) S8(0.5) C1(0.5) C2(0.5) B1(0.5) H1(0.5) B2(0.5) H2(0.5)
 B3(0.5) H3(0.5) B4(0.5) H4(0.5) B5(0.5) H5(0.5) B6(0.5) H6(0.5) B7(0.5)
 H7(0.5) B8(0.5) H8(0.5) B9(0.5) H9(0.5) B10(0.5) H10(0.5) S9(0.25) S10(0.25)
 C3(0.25) C4(0.25)
6.a Idealised Me refined as rotating group:
 C9h(H1AA,H1AB,H1AC), C10h(H2AA,H2AB,H2AC), C8h(H52A,H52B,H52C), C6h(H53A,H53B,
 H53C), C7g(H54A,H54B,H54C), C10g(H6A,H6B,H6C), C9g(H11A,H11B,H11C), C8g(H12A,
 H12B,H12C), C6g(H13A,H13B,H13C), C7h(H14A,H14B,H14C), C6e(H36A,H36B,H36C),
 C7e(H41A,H41B,H41C), C8e(H42A,H42B,H42C), C10e(H43A,H43B,H43C), C9e(H44A,H44B,
 H44C), C6f(H76A,H76B,H76C), C7f(H81A,H81B,H81C), C8f(H82A,H82B,H82C),
 C10f(H83A,H83B,H83C), C9f(H84A,H84B,H84C), C9b(H31A,H31B,H31C), C8b(H32A,H32B,
 H32C), C10b(H66A,H66B,H66C), C6b(H73A,H73B,H73C), C7b(H74A,H74B,H74C),
 C10a(H26A,H26B,H26C), C6a(H33A,H33B,H33C), C7a(H34A,H34B,H34C), C8a(H67A,H67B,
 H67C), C9a(H71A,H71B,H71C), C8c(H56A,H56B,H56C), C7c(H61A,H61B,H61C), C6c(H62A,
 H62B,H62C), C9c(H63A,H63B,H63C), C10c(H64A,H64B,H64C), C8d(H16A,H16B,H16C),
 C7d(H21A,H21B,H21C), C6d(H22A,H22B,H22C), C9d(H23A,H23B,H23C), C10d(H24A,H24B,
 H24C)
6.b Boron cage BH refined with riding coordinates:
 B1(H1), B2(H2), B3(H3), B4(H4), B5(H5), B6(H6), B7(H7), B8(H8), B9(H9),
 B10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ti1 Ti -0.17162(4) -0.53263(4) 0.08831(7) 0.0371(2) Uani 1 1 d . . . . .
Ti2 Ti -0.22301(4) -0.55852(4) 0.31121(6) 0.0357(2) Uani 1 1 d . . . . .
Ti3 Ti -0.27999(4) -0.44830(4) 0.16581(7) 0.0339(2) Uani 1 1 d . . . . .
Ti4 Ti -0.30309(4) -0.59300(4) 0.09017(6) 0.0345(2) Uani 1 1 d . . . . .
Ti5 Ti -0.36915(4) -0.54006(5) 0.28205(7) 0.0423(2) Uani 1 1 d . . . . .
S1 S -0.17354(5) -0.46978(6) 0.23181(10) 0.0377(3) Uani 1 1 d . . . . .
S2 S -0.37507(6) -0.50733(6) 0.11360(10) 0.0419(3) Uani 1 1 d . . . . .
S3 S -0.29356(6) -0.47403(6) 0.34898(10) 0.0406(3) Uani 1 1 d . . . . .
S4 S -0.26021(6) -0.50058(5) 0.00333(9) 0.0368(3) Uani 1 1 d . . . . .
S5 S -0.31167(6) -0.62694(6) 0.27534(10) 0.0415(3) Uani 1 1 d . . . . .
S6 S -0.19936(6) -0.62358(6) 0.16084(10) 0.0428(3) Uani 1 1 d . . . . .
S7 S -0.35543(14) -0.69339(12) 0.0858(2) 0.0471(6) Uani 0.5 1 d . . P A 1
S8 S -0.31607(19) -0.60966(18) -0.0969(3) 0.0697(9) Uani 0.5 1 d . . P A 1
C1 C -0.3508(4) -0.6809(4) -0.1389(7) 0.0347(6) Uani 0.5 1 d . . P A 1
C1A C -0.1664(6) -0.6094(8) -0.1428(11) 0.0619(10) Uani 0.467(8) 1 d D . P B 1
H1AA H -0.183386 -0.648305 -0.124518 0.093 Uiso 0.467(8) 1 calc R U P B 1
H1AB H -0.143332 -0.615860 -0.199418 0.093 Uiso 0.467(8) 1 calc R U P B 1
H1AC H -0.197662 -0.580092 -0.162899 0.093 Uiso 0.467(8) 1 calc R U P B 1
C2 C -0.3729(4) -0.7258(4) -0.0398(7) 0.0347(6) Uani 0.5 1 d . . P A 1
C2A C -0.0770(7) -0.6575(6) 0.0533(13) 0.0619(10) Uani 0.467(8) 1 d D . P B 1
H2AA H -0.039587 -0.669207 0.030756 0.093 Uiso 0.467(8) 1 calc R U P B 1
H2AB H -0.108944 -0.677035 0.009766 0.093 Uiso 0.467(8) 1 calc R U P B 1
H2AC H -0.077977 -0.670582 0.123699 0.093 Uiso 0.467(8) 1 calc R U P B 1
C5 C -0.0842(10) -0.5855(6) 0.0463(14) 0.0619(10) Uani 0.467(8) 1 d D . P B 1
C47 C -0.1315(10) -0.5196(7) -0.0705(14) 0.0609(14) Uani 0.467(8) 1 d D . P B 1
C48 C -0.1249(9) -0.5833(7) -0.0469(14) 0.0619(10) Uani 0.467(8) 1 d D . P B 1
C49 C -0.0669(9) -0.5246(7) 0.0771(15) 0.0619(10) Uani 0.467(8) 1 d D . P B 1
C50 C -0.0949(9) -0.4824(7) 0.0024(11) 0.0609(14) Uani 0.467(8) 1 d D . P B 1
C52 C -0.1672(7) -0.4968(8) -0.1724(11) 0.0609(14) Uani 0.467(8) 1 d D . P B 1
H52A H -0.202981 -0.521037 -0.186293 0.091 Uiso 0.467(8) 1 calc R U P B 1
H52B H -0.143400 -0.501623 -0.228394 0.091 Uiso 0.467(8) 1 calc R U P B 1
H52C H -0.177390 -0.453696 -0.165713 0.091 Uiso 0.467(8) 1 calc R U P B 1
C53 C -0.0182(6) -0.5404(8) 0.1690(11) 0.0619(10) Uani 0.467(8) 1 d D . P B 1
H53A H 0.017430 -0.517296 0.161430 0.093 Uiso 0.467(8) 1 calc R U P B 1
H53B H -0.009619 -0.584208 0.168711 0.093 Uiso 0.467(8) 1 calc R U P B 1
H53C H -0.032470 -0.529369 0.233309 0.093 Uiso 0.467(8) 1 calc R U P B 1
C54 C -0.0654(7) -0.4193(7) 0.0462(13) 0.0619(10) Uani 0.467(8) 1 d D . P B 1
H54A H -0.083429 -0.384844 0.007157 0.093 Uiso 0.467(8) 1 calc R U P B 1
H54B H -0.023444 -0.420132 0.040172 0.093 Uiso 0.467(8) 1 calc R U P B 1
H54C H -0.071388 -0.414748 0.117700 0.093 Uiso 0.467(8) 1 calc R U P B 1
B1 B -0.4252(5) -0.6869(5) -0.1232(8) 0.0347(6) Uani 0.5 1 d . . P A 1
H1 H -0.452005 -0.647845 -0.099238 0.042 Uiso 0.5 1 calc R U P A 1
B2 B -0.3645(5) -0.8009(5) -0.0693(8) 0.0347(6) Uani 0.5 1 d . . P A 1
H2 H -0.351970 -0.837000 -0.010746 0.042 Uiso 0.5 1 calc R U P A 1
B3 B -0.4361(5) -0.7629(5) -0.0848(8) 0.0347(6) Uani 0.5 1 d . . P A 1
H3 H -0.471651 -0.773315 -0.036416 0.042 Uiso 0.5 1 calc R U P A 1
B4 B -0.4008(5) -0.6890(5) -0.2446(8) 0.0347(6) Uani 0.5 1 d . . P A 1
H4 H -0.413012 -0.651234 -0.300269 0.042 Uiso 0.5 1 calc R U P A 1
B5 B -0.3406(5) -0.8037(5) -0.1935(8) 0.0347(6) Uani 0.5 1 d . . P A 1
H5 H -0.313646 -0.842402 -0.218061 0.042 Uiso 0.5 1 calc R U P A 1
B6 B -0.3128(5) -0.7473(5) -0.1010(8) 0.0347(6) Uani 0.5 1 d . . P A 1
H6 H -0.266917 -0.746894 -0.061921 0.042 Uiso 0.5 1 calc R U P A 1
B7 B -0.3288(5) -0.7288(5) -0.2302(8) 0.0347(6) Uani 0.5 1 d . . P A 1
H7 H -0.292685 -0.717819 -0.277169 0.042 Uiso 0.5 1 calc R U P A 1
B8 B -0.3934(5) -0.7669(5) -0.2807(8) 0.0347(6) Uani 0.5 1 d . . P A 1
H8 H -0.400337 -0.779892 -0.363161 0.042 Uiso 0.5 1 calc R U P A 1
B9 B -0.4524(5) -0.7465(5) -0.2155(8) 0.0347(6) Uani 0.5 1 d . . P A 1
H9 H -0.498276 -0.748247 -0.254542 0.042 Uiso 0.5 1 calc R U P A 1
B10 B -0.4161(5) -0.8145(5) -0.1802(8) 0.0347(6) Uani 0.5 1 d . . P A 1
H10 H -0.437949 -0.860068 -0.193548 0.042 Uiso 0.5 1 calc R U P A 1
S9 S -0.2692(3) -0.6837(3) 0.0122(5) 0.0575(15) Uani 0.25 1 d . . P A 2
S10 S -0.3932(4) -0.6105(5) -0.0173(8) 0.090(3) Uani 0.25 1 d . . P A 2
C3 C -0.3266(8) -0.7161(9) -0.0797(14) 0.0347(6) Uani 0.25 1 d . . P A 2
C4 C -0.3929(9) -0.6805(8) -0.0906(15) 0.0347(6) Uani 0.25 1 d . . P A 2
C6 C -0.0583(6) -0.6459(6) 0.0916(11) 0.0619(10) Uani 0.533(8) 1 d D . P B 2
H6A H -0.035807 -0.629706 0.153043 0.093 Uiso 0.533(8) 1 calc R U P B 2
H6B H -0.031871 -0.665915 0.049288 0.093 Uiso 0.533(8) 1 calc R U P B 2
H6C H -0.086886 -0.675650 0.110684 0.093 Uiso 0.533(8) 1 calc R U P B 2
C7 C -0.1261(9) -0.5056(6) -0.0652(13) 0.0609(14) Uani 0.533(8) 1 d D . P B 2
C8 C -0.1303(8) -0.5721(5) -0.0593(13) 0.0619(10) Uani 0.533(8) 1 d D . P B 2
C9 C -0.0661(8) -0.5372(6) 0.0789(14) 0.0619(10) Uani 0.533(8) 1 d D . P B 2
C10 C -0.0904(9) -0.4852(6) 0.0238(10) 0.0609(14) Uani 0.533(8) 1 d D . P B 2
C11 C -0.1534(6) -0.6376(6) -0.1062(11) 0.0619(10) Uani 0.533(8) 1 d D . P B 2
H11A H -0.155119 -0.667055 -0.050985 0.093 Uiso 0.533(8) 1 calc R U P B 2
H11B H -0.126539 -0.652664 -0.152646 0.093 Uiso 0.533(8) 1 calc R U P B 2
H11C H -0.192422 -0.632627 -0.143289 0.093 Uiso 0.533(8) 1 calc R U P B 2
C12 C -0.1514(6) -0.4652(7) -0.1571(10) 0.0609(14) Uani 0.533(8) 1 d D . P B 2
H12A H -0.193068 -0.473919 -0.174030 0.091 Uiso 0.533(8) 1 calc R U P B 2
H12B H -0.130747 -0.474305 -0.215864 0.091 Uiso 0.533(8) 1 calc R U P B 2
H12C H -0.146162 -0.421993 -0.139112 0.091 Uiso 0.533(8) 1 calc R U P B 2
C13 C -0.0198(5) -0.5067(7) 0.1618(10) 0.0619(10) Uani 0.533(8) 1 d D . P B 2
H13A H -0.039384 -0.493525 0.219810 0.093 Uiso 0.533(8) 1 calc R U P B 2
H13B H -0.002047 -0.471345 0.132259 0.093 Uiso 0.533(8) 1 calc R U P B 2
H13C H 0.010615 -0.536546 0.184677 0.093 Uiso 0.533(8) 1 calc R U P B 2
C14 C -0.0857(6) -0.4148(5) -0.0026(12) 0.0619(10) Uani 0.533(8) 1 d D . P B 2
H14A H -0.106839 -0.406834 -0.069827 0.093 Uiso 0.533(8) 1 calc R U P B 2
H14B H -0.044580 -0.403597 -0.002627 0.093 Uiso 0.533(8) 1 calc R U P B 2
H14C H -0.102871 -0.390387 0.048324 0.093 Uiso 0.533(8) 1 calc R U P B 2
C45 C -0.0917(8) -0.5913(6) 0.0295(13) 0.0619(10) Uani 0.533(8) 1 d D . P B 2
C35 C -0.2007(7) -0.5611(8) 0.4987(13) 0.0667(17) Uani 0.464(5) 1 d D . P C 3
C36 C -0.2258(12) -0.5198(12) 0.5767(15) 0.124(7) Uani 0.464(5) 1 d D . P C 3
H36A H -0.237030 -0.544884 0.632525 0.185 Uiso 0.464(5) 1 calc R U P C 3
H36B H -0.260228 -0.498321 0.543905 0.185 Uiso 0.464(5) 1 calc R U P C 3
H36C H -0.196242 -0.490058 0.603460 0.185 Uiso 0.464(5) 1 calc R U P C 3
C41 C -0.1184(14) -0.4771(11) 0.4818(19) 0.129(9) Uani 0.464(5) 1 d D . P C 3
H41A H -0.141928 -0.443710 0.449195 0.194 Uiso 0.464(5) 1 calc R U P C 3
H41B H -0.080347 -0.478043 0.455856 0.194 Uiso 0.464(5) 1 calc R U P C 3
H41C H -0.112747 -0.470535 0.555411 0.194 Uiso 0.464(5) 1 calc R U P C 3
C42 C -0.0708(6) -0.5951(8) 0.3533(11) 0.0667(17) Uani 0.464(5) 1 d D . P C 3
H42A H -0.079874 -0.603284 0.280575 0.100 Uiso 0.464(5) 1 calc R U P C 3
H42B H -0.049277 -0.629802 0.386040 0.100 Uiso 0.464(5) 1 calc R U P C 3
H42C H -0.046781 -0.558186 0.363109 0.100 Uiso 0.464(5) 1 calc R U P C 3
C43 C -0.2564(9) -0.6611(15) 0.5153(16) 0.123(6) Uani 0.464(5) 1 d D . P C 3
H43A H -0.240019 -0.677159 0.581479 0.185 Uiso 0.464(5) 1 calc R U P C 3
H43B H -0.268911 -0.695078 0.469804 0.185 Uiso 0.464(5) 1 calc R U P C 3
H43C H -0.289993 -0.635004 0.523712 0.185 Uiso 0.464(5) 1 calc R U P C 3
C44 C -0.1627(14) -0.7074(6) 0.380(2) 0.140(9) Uani 0.464(5) 1 d D . P C 3
H44A H -0.200629 -0.719204 0.344537 0.210 Uiso 0.464(5) 1 calc R U P C 3
H44B H -0.154650 -0.731911 0.442297 0.210 Uiso 0.464(5) 1 calc R U P C 3
H44C H -0.132088 -0.714516 0.336395 0.210 Uiso 0.464(5) 1 calc R U P C 3
C72 C -0.1501(7) -0.5381(7) 0.4583(12) 0.0667(17) Uani 0.464(5) 1 d D . P C 3
C77 C -0.1639(7) -0.6388(6) 0.4089(11) 0.046(3) Uani 0.464(5) 1 d D . P C 3
C78 C -0.1277(9) -0.5859(8) 0.401(2) 0.054(3) Uani 0.464(5) 1 d D . P C 3
C80 C -0.2094(6) -0.6232(8) 0.4691(10) 0.045(2) Uani 0.464(5) 1 d D . P C 3
C37 C -0.1380(8) -0.6100(6) 0.4027(17) 0.054(3) Uani 0.536(5) 1 d D . P C 4
C38 C -0.1326(6) -0.5471(7) 0.4320(11) 0.0667(17) Uani 0.536(5) 1 d D . P C 4
C40 C -0.1903(6) -0.6340(5) 0.4377(10) 0.046(3) Uani 0.536(5) 1 d D . P C 4
C75 C -0.1799(6) -0.5330(6) 0.4869(10) 0.0667(17) Uani 0.536(5) 1 d D . P C 4
C76 C -0.1868(12) -0.4719(8) 0.5418(14) 0.124(7) Uani 0.536(5) 1 d D . P C 4
H76A H -0.202295 -0.441024 0.492375 0.185 Uiso 0.536(5) 1 calc R U P C 4
H76B H -0.148703 -0.458624 0.575050 0.185 Uiso 0.536(5) 1 calc R U P C 4
H76C H -0.213821 -0.477231 0.592897 0.185 Uiso 0.536(5) 1 calc R U P C 4
C79 C -0.2161(5) -0.5852(6) 0.4904(8) 0.045(2) Uani 0.536(5) 1 d D . P C 4
C81 C -0.0787(10) -0.5049(11) 0.4285(16) 0.129(9) Uani 0.536(5) 1 d D . P C 4
H81A H -0.043693 -0.529990 0.425635 0.194 Uiso 0.536(5) 1 calc R U P C 4
H81B H -0.073619 -0.479362 0.489493 0.194 Uiso 0.536(5) 1 calc R U P C 4
H81C H -0.084721 -0.478888 0.368125 0.194 Uiso 0.536(5) 1 calc R U P C 4
C82 C -0.0957(6) -0.6536(6) 0.3543(9) 0.0667(17) Uani 0.536(5) 1 d D . P C 4
H82A H -0.116991 -0.690207 0.328781 0.100 Uiso 0.536(5) 1 calc R U P C 4
H82B H -0.063585 -0.665258 0.405659 0.100 Uiso 0.536(5) 1 calc R U P C 4
H82C H -0.080005 -0.632713 0.298090 0.100 Uiso 0.536(5) 1 calc R U P C 4
C83 C -0.2664(7) -0.5807(13) 0.5566(13) 0.123(6) Uani 0.536(5) 1 d D . P C 4
H83A H -0.295524 -0.551446 0.526136 0.185 Uiso 0.536(5) 1 calc R U P C 4
H83B H -0.251159 -0.566885 0.624830 0.185 Uiso 0.536(5) 1 calc R U P C 4
H83C H -0.284668 -0.620870 0.560906 0.185 Uiso 0.536(5) 1 calc R U P C 4
C84 C -0.2196(11) -0.6973(7) 0.443(2) 0.140(9) Uani 0.536(5) 1 d D . P C 4
H84A H -0.257652 -0.692432 0.468249 0.210 Uiso 0.536(5) 1 calc R U P C 4
H84B H -0.194709 -0.723717 0.489724 0.210 Uiso 0.536(5) 1 calc R U P C 4
H84C H -0.224881 -0.715715 0.375565 0.210 Uiso 0.536(5) 1 calc R U P C 4
C27 C -0.4626(14) -0.5852(17) 0.270(2) 0.0532(14) Uani 0.361(11) 1 d D . P D 5
C28 C -0.480(2) -0.5217(18) 0.274(3) 0.056(7) Uani 0.361(11) 1 d D . P D 5
C31 C -0.507(3) -0.482(3) 0.185(6) 0.080(5) Uani 0.361(11) 1 d D . P D 5
H31A H -0.503730 -0.438626 0.204384 0.120 Uiso 0.361(11) 1 calc R U P D 5
H31B H -0.548867 -0.492257 0.169936 0.120 Uiso 0.361(11) 1 calc R U P D 5
H31C H -0.487460 -0.489105 0.125141 0.120 Uiso 0.361(11) 1 calc R U P D 5
C32 C -0.477(3) -0.643(3) 0.207(6) 0.082(7) Uani 0.361(11) 1 d D . P D 5
H32A H -0.485759 -0.632535 0.135207 0.123 Uiso 0.361(11) 1 calc R U P D 5
H32B H -0.511377 -0.663308 0.230057 0.123 Uiso 0.361(11) 1 calc R U P D 5
H32C H -0.443834 -0.671332 0.215934 0.123 Uiso 0.361(11) 1 calc R U P D 5
C65 C -0.4499(12) -0.5126(10) 0.376(2) 0.060(3) Uani 0.361(11) 1 d D . P D 5
C66 C -0.4468(14) -0.4483(11) 0.423(3) 0.093(5) Uani 0.361(11) 1 d D . P D 5
H66A H -0.406164 -0.438303 0.446889 0.139 Uiso 0.361(11) 1 calc R U P D 5
H66B H -0.470238 -0.447064 0.479709 0.139 Uiso 0.361(11) 1 calc R U P D 5
H66C H -0.462179 -0.418500 0.371193 0.139 Uiso 0.361(11) 1 calc R U P D 5
C69 C -0.4192(12) -0.5627(11) 0.4267(16) 0.062(3) Uani 0.361(11) 1 d D . P D 5
C70 C -0.4326(9) -0.6141(9) 0.3601(15) 0.0532(14) Uani 0.361(11) 1 d D . P D 5
C73 C -0.3942(12) -0.5628(15) 0.5399(15) 0.085(4) Uani 0.361(11) 1 d D . P D 5
H73A H -0.383372 -0.604558 0.561024 0.128 Uiso 0.361(11) 1 calc R U P D 5
H73B H -0.423809 -0.547440 0.580757 0.128 Uiso 0.361(11) 1 calc R U P D 5
H73C H -0.359621 -0.536552 0.549710 0.128 Uiso 0.361(11) 1 calc R U P D 5
C74 C -0.4227(13) -0.6820(10) 0.389(2) 0.076(4) Uani 0.361(11) 1 d D . P D 5
H74A H -0.390589 -0.685406 0.443863 0.114 Uiso 0.361(11) 1 calc R U P D 5
H74B H -0.412977 -0.704813 0.329604 0.114 Uiso 0.361(11) 1 calc R U P D 5
H74C H -0.458422 -0.698833 0.411438 0.114 Uiso 0.361(11) 1 calc R U P D 5
C25 C -0.4490(6) -0.4900(5) 0.3596(11) 0.060(3) Uani 0.639(11) 1 d D . P D 6
C26 C -0.4592(8) -0.4217(6) 0.3813(16) 0.093(5) Uani 0.639(11) 1 d D . P D 6
H26A H -0.423015 -0.403767 0.414807 0.139 Uiso 0.639(11) 1 calc R U P D 6
H26B H -0.490087 -0.417845 0.425678 0.139 Uiso 0.639(11) 1 calc R U P D 6
H26C H -0.470847 -0.400322 0.317295 0.139 Uiso 0.639(11) 1 calc R U P D 6
C29 C -0.4253(6) -0.5346(6) 0.4310(8) 0.062(3) Uani 0.639(11) 1 d D . P D 6
C30 C -0.4327(5) -0.5939(5) 0.3828(9) 0.0532(14) Uani 0.639(11) 1 d D . P D 6
C33 C -0.4009(6) -0.5191(8) 0.5414(9) 0.085(4) Uani 0.639(11) 1 d D . P D 6
H33A H -0.364120 -0.496706 0.541692 0.128 Uiso 0.639(11) 1 calc R U P D 6
H33B H -0.393962 -0.556956 0.580332 0.128 Uiso 0.639(11) 1 calc R U P D 6
H33C H -0.429176 -0.493859 0.572185 0.128 Uiso 0.639(11) 1 calc R U P D 6
C34 C -0.4187(7) -0.6560(6) 0.4360(11) 0.076(4) Uani 0.639(11) 1 d D . P D 6
H34A H -0.454743 -0.674065 0.454804 0.114 Uiso 0.639(11) 1 calc R U P D 6
H34B H -0.391130 -0.649626 0.497139 0.114 Uiso 0.639(11) 1 calc R U P D 6
H34C H -0.401281 -0.683467 0.389600 0.114 Uiso 0.639(11) 1 calc R U P D 6
C39 C -0.4711(13) -0.5251(9) 0.2685(17) 0.056(6) Uani 0.639(11) 1 d D . P D 6
C67 C -0.4900(14) -0.6311(14) 0.192(3) 0.082(7) Uani 0.639(11) 1 d D . P D 6
H67A H -0.482769 -0.611851 0.128116 0.123 Uiso 0.639(11) 1 calc R U P D 6
H67B H -0.532170 -0.636041 0.193427 0.123 Uiso 0.639(11) 1 calc R U P D 6
H67C H -0.471136 -0.671264 0.197757 0.123 Uiso 0.639(11) 1 calc R U P D 6
C68 C -0.4649(8) -0.5906(10) 0.2818(13) 0.0532(14) Uani 0.639(11) 1 d D . P D 6
C71 C -0.5157(12) -0.4957(16) 0.187(3) 0.080(5) Uani 0.639(11) 1 d D . P D 6
H71A H -0.555186 -0.501129 0.206638 0.120 Uiso 0.639(11) 1 calc R U P D 6
H71B H -0.513155 -0.515160 0.121666 0.120 Uiso 0.639(11) 1 calc R U P D 6
H71C H -0.507312 -0.452000 0.182641 0.120 Uiso 0.639(11) 1 calc R U P D 6
C15 C -0.2510(9) -0.3402(19) 0.196(2) 0.038(6) Uani 0.320(8) 1 d D . P E 7
C56 C -0.1988(10) -0.3150(10) 0.267(2) 0.073(3) Uani 0.320(8) 1 d D . P E 7
H56A H -0.197331 -0.334622 0.333373 0.109 Uiso 0.320(8) 1 calc R U P E 7
H56B H -0.203347 -0.270787 0.274402 0.109 Uiso 0.320(8) 1 calc R U P E 7
H56C H -0.162575 -0.323405 0.237460 0.109 Uiso 0.320(8) 1 calc R U P E 7
C57 C -0.3090(13) -0.362(2) 0.0464(18) 0.054(3) Uani 0.320(8) 1 d D . P E 7
C58 C -0.2496(11) -0.3503(16) 0.089(2) 0.043(3) Uani 0.320(8) 1 d D . P E 7
C59 C -0.3102(12) -0.3408(16) 0.2213(17) 0.053(7) Uani 0.320(8) 1 d D . P E 7
C60 C -0.3460(8) -0.3545(17) 0.126(2) 0.052(7) Uani 0.320(8) 1 d D . P E 7
C61 C -0.1964(14) -0.3441(12) 0.029(2) 0.092(5) Uani 0.320(8) 1 d D . P E 7
H61A H -0.203315 -0.311195 -0.020558 0.138 Uiso 0.320(8) 1 calc R U P E 7
H61B H -0.190316 -0.382592 -0.005666 0.138 Uiso 0.320(8) 1 calc R U P E 7
H61C H -0.161569 -0.334691 0.076575 0.138 Uiso 0.320(8) 1 calc R U P E 7
C62 C -0.3312(16) -0.3662(12) -0.067(2) 0.101(5) Uani 0.320(8) 1 d D . P E 7
H62A H -0.306771 -0.394824 -0.100359 0.151 Uiso 0.320(8) 1 calc R U P E 7
H62B H -0.329235 -0.325754 -0.098588 0.151 Uiso 0.320(8) 1 calc R U P E 7
H62C H -0.371706 -0.380550 -0.075809 0.151 Uiso 0.320(8) 1 calc R U P E 7
C63 C -0.3263(16) -0.3185(13) 0.3244(18) 0.087(4) Uani 0.320(8) 1 d D . P E 7
H63A H -0.290727 -0.307340 0.368158 0.131 Uiso 0.320(8) 1 calc R U P E 7
H63B H -0.346592 -0.351220 0.356631 0.131 Uiso 0.320(8) 1 calc R U P E 7
H63C H -0.351984 -0.282854 0.314033 0.131 Uiso 0.320(8) 1 calc R U P E 7
C64 C -0.4131(9) -0.3548(13) 0.115(3) 0.098(5) Uani 0.320(8) 1 d D . P E 7
H64A H -0.427435 -0.395458 0.093585 0.147 Uiso 0.320(8) 1 calc R U P E 7
H64B H -0.428074 -0.324686 0.063547 0.147 Uiso 0.320(8) 1 calc R U P E 7
H64C H -0.426586 -0.344378 0.179995 0.147 Uiso 0.320(8) 1 calc R U P E 7
C16 C -0.1787(4) -0.3209(5) 0.1996(11) 0.073(3) Uani 0.680(8) 1 d D . P E 8
H16A H -0.170071 -0.326072 0.273222 0.109 Uiso 0.680(8) 1 calc R U P E 8
H16B H -0.176181 -0.277536 0.182429 0.109 Uiso 0.680(8) 1 calc R U P E 8
H16C H -0.150385 -0.344072 0.165367 0.109 Uiso 0.680(8) 1 calc R U P E 8
C17 C -0.3277(5) -0.3667(9) 0.0657(9) 0.054(3) Uani 0.680(8) 1 d D . P E 8
C18 C -0.2668(4) -0.3577(6) 0.0635(7) 0.043(3) Uani 0.680(8) 1 d D . P E 8
C19 C -0.2865(6) -0.3451(7) 0.2315(8) 0.047(3) Uani 0.680(8) 1 d D . P E 8
C20 C -0.3412(5) -0.3597(7) 0.1691(11) 0.057(4) Uani 0.680(8) 1 d D . P E 8
C21 C -0.2341(8) -0.3514(5) -0.0309(10) 0.092(5) Uani 0.680(8) 1 d D . P E 8
H21A H -0.204422 -0.319365 -0.019093 0.138 Uiso 0.680(8) 1 calc R U P E 8
H21B H -0.261822 -0.340707 -0.089875 0.138 Uiso 0.680(8) 1 calc R U P E 8
H21C H -0.215116 -0.390281 -0.043617 0.138 Uiso 0.680(8) 1 calc R U P E 8
C22 C -0.3735(7) -0.3763(6) -0.0253(11) 0.101(5) Uani 0.680(8) 1 d D . P E 8
H22A H -0.362886 -0.411779 -0.064209 0.151 Uiso 0.680(8) 1 calc R U P E 8
H22B H -0.375522 -0.339936 -0.068634 0.151 Uiso 0.680(8) 1 calc R U P E 8
H22C H -0.411667 -0.383330 -0.001680 0.151 Uiso 0.680(8) 1 calc R U P E 8
C23 C -0.2794(8) -0.3252(6) 0.3441(8) 0.087(4) Uani 0.680(8) 1 d D . P E 8
H23A H -0.302778 -0.351918 0.382699 0.131 Uiso 0.680(8) 1 calc R U P E 8
H23B H -0.292579 -0.282936 0.349173 0.131 Uiso 0.680(8) 1 calc R U P E 8
H23C H -0.238163 -0.328222 0.371866 0.131 Uiso 0.680(8) 1 calc R U P E 8
C24 C -0.4012(5) -0.3571(6) 0.2086(15) 0.098(5) Uani 0.680(8) 1 d D . P E 8
H24A H -0.413714 -0.398536 0.223753 0.147 Uiso 0.680(8) 1 calc R U P E 8
H24B H -0.429787 -0.338829 0.156737 0.147 Uiso 0.680(8) 1 calc R U P E 8
H24C H -0.398507 -0.332298 0.270450 0.147 Uiso 0.680(8) 1 calc R U P E 8
C55 C -0.2404(5) -0.3443(9) 0.1650(10) 0.044(3) Uani 0.680(8) 1 d D . P E 8


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti1 S1 2.3059(15) . ?
Ti1 S4 2.2759(15) . ?
Ti1 S6 2.2867(15) . ?
Ti1 C5 2.39(2) . ?
Ti1 C47 2.37(2) . ?
Ti1 C48 2.41(2) . ?
Ti1 C49 2.39(2) . ?
Ti1 C7 2.419(19) . ?
Ti1 C8 2.385(19) . ?
Ti1 C9 2.40(2) . ?
Ti1 C10 2.338(18) . ?
Ti1 C45 2.399(19) . ?
Ti2 S1 2.4920(15) . ?
Ti2 S5 2.4831(15) . ?
Ti2 C35 2.430(16) . ?
Ti2 C72 2.414(15) . ?
Ti2 C77 2.442(14) . ?
Ti2 C78 2.40(3) . ?
Ti2 C80 2.466(13) . ?
Ti2 C37 2.41(2) . ?
Ti2 C38 2.439(13) . ?
Ti2 C40 2.364(11) . ?
Ti2 C75 2.438(12) . ?
Ti2 C79 2.386(10) . ?
Ti3 S1 2.4995(15) . ?
Ti3 S2 2.5172(15) . ?
Ti3 S3 2.4971(15) . ?
Ti3 S4 2.4774(14) . ?
Ti3 C15 2.43(4) . ?
Ti3 C57 2.46(4) . ?
Ti3 C58 2.46(3) . ?
Ti3 C17 2.365(17) . ?
Ti3 C18 2.393(12) . ?
Ti3 C19 2.384(13) . ?
Ti3 C20 2.355(14) . ?
Ti3 C55 2.405(18) . ?
Ti4 Ti5 3.2571(13) . ?
Ti4 S2 2.4966(16) . ?
Ti4 S4 2.5302(14) . ?
Ti4 S5 2.5431(15) . ?
Ti4 S6 2.5022(15) . ?
Ti4 S7 2.455(3) . ?
Ti4 S8 2.441(4) . ?
Ti4 S9 2.364(6) . ?
Ti4 S10 2.360(9) . ?
Ti5 S2 2.2879(16) . ?
Ti5 S3 2.3090(16) . ?
Ti5 S5 2.2797(17) . ?
Ti5 C27 2.31(3) . ?
Ti5 C65 2.38(3) . ?
Ti5 C69 2.35(3) . ?
Ti5 C70 2.44(2) . ?
Ti5 C25 2.419(15) . ?
Ti5 C29 2.439(13) . ?
Ti5 C30 2.357(11) . ?
Ti5 C39 2.31(3) . ?
Ti5 C68 2.419(17) . ?
S7 C2 1.775(9) . ?
S8 C1 1.774(9) . ?
C1 C2 1.729(14) . ?
C1 B1 1.722(15) . ?
C1 B4 1.682(12) . ?
C1 B6 1.705(14) . ?
C1 B7 1.689(13) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C1A C48 1.572(13) . ?
C2 B1 1.724(14) . ?
C2 B2 1.671(12) . ?
C2 B3 1.678(13) . ?
C2 B6 1.714(15) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C2A C5 1.555(13) . ?
C5 C48 1.432(12) . ?
C5 C49 1.408(12) . ?
C47 C48 1.405(12) . ?
C47 C50 1.426(12) . ?
C47 C52 1.546(12) . ?
C49 C50 1.422(12) . ?
C49 C53 1.563(13) . ?
C50 C54 1.585(13) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
B1 H1 1.1000 . ?
B1 B3 1.731(15) . ?
B1 B4 1.732(16) . ?
B1 B9 1.810(13) . ?
B2 H2 1.1000 . ?
B2 B3 1.801(15) . ?
B2 B5 1.761(16) . ?
B2 B6 1.723(16) . ?
B2 B10 1.768(14) . ?
B3 H3 1.1000 . ?
B3 B9 1.732(15) . ?
B3 B10 1.760(14) . ?
B4 H4 1.1000 . ?
B4 B7 1.827(15) . ?
B4 B8 1.750(13) . ?
B4 B9 1.768(16) . ?
B5 H5 1.1000 . ?
B5 B6 1.769(13) . ?
B5 B7 1.707(15) . ?
B5 B8 1.735(15) . ?
B5 B10 1.749(16) . ?
B6 H6 1.1000 . ?
B6 B7 1.722(15) . ?
B7 H7 1.1000 . ?
B7 B8 1.734(14) . ?
B8 H8 1.1000 . ?
B8 B9 1.718(16) . ?
B8 B10 1.780(17) . ?
B9 H9 1.1000 . ?
B9 B10 1.710(14) . ?
B10 H10 1.1000 . ?
S9 C3 1.797(18) . ?
S10 C4 1.779(19) . ?
C3 C4 1.67(3) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C45 1.565(12) . ?
C7 C8 1.432(12) . ?
C7 C10 1.402(12) . ?
C7 C12 1.531(12) . ?
C8 C11 1.596(12) . ?
C8 C45 1.423(12) . ?
C9 C10 1.403(12) . ?
C9 C13 1.555(12) . ?
C9 C45 1.417(12) . ?
C10 C14 1.556(12) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C35 C36 1.506(14) . ?
C35 C72 1.403(13) . ?
C35 C80 1.396(13) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C72 1.505(14) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C42 C78 1.504(13) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 C80 1.516(13) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C44 C77 1.520(13) . ?
C72 C78 1.398(13) . ?
C77 C78 1.410(12) . ?
C77 C80 1.402(12) . ?
C37 C38 1.404(12) . ?
C37 C40 1.413(12) . ?
C37 C82 1.523(12) . ?
C38 C75 1.387(12) . ?
C38 C81 1.522(13) . ?
C40 C79 1.414(11) . ?
C40 C84 1.515(13) . ?
C75 C76 1.509(13) . ?
C75 C79 1.392(12) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C79 C83 1.507(13) . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C27 C28 1.418(15) . ?
C27 C32 1.509(15) . ?
C27 C70 1.424(14) . ?
C28 C31 1.510(15) . ?
C28 C65 1.430(15) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C65 C66 1.506(15) . ?
C65 C69 1.402(14) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C69 C70 1.412(14) . ?
C69 C73 1.512(14) . ?
C70 C74 1.515(14) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C25 C26 1.514(12) . ?
C25 C29 1.396(12) . ?
C25 C39 1.443(12) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C29 C30 1.420(11) . ?
C29 C33 1.512(11) . ?
C30 C34 1.516(11) . ?
C30 C68 1.425(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C39 C68 1.421(12) . ?
C39 C71 1.509(13) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C67 C68 1.511(13) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C15 C56 1.507(14) . ?
C15 C58 1.415(14) . ?
C15 C59 1.415(13) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.412(14) . ?
C57 C60 1.413(14) . ?
C57 C62 1.508(15) . ?
C58 C61 1.511(15) . ?
C59 C60 1.427(14) . ?
C59 C63 1.507(14) . ?
C60 C64 1.506(14) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C55 1.500(11) . ?
C17 C18 1.394(10) . ?
C17 C20 1.421(11) . ?
C17 C22 1.491(11) . ?
C18 C21 1.510(10) . ?
C18 C55 1.412(10) . ?
C19 C20 1.431(11) . ?
C19 C23 1.515(11) . ?
C19 C55 1.431(11) . ?
C20 C24 1.506(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Ti1 C5 123.8(3) . . ?
S1 Ti1 C47 133.0(4) . . ?
S1 Ti1 C48 154.7(4) . . ?
S1 Ti1 C49 96.9(4) . . ?
S1 Ti1 C7 125.3(3) . . ?
S1 Ti1 C8 154.7(4) . . ?
S1 Ti1 C9 100.2(4) . . ?
S1 Ti1 C10 97.2(4) . . ?
S1 Ti1 C45 130.6(3) . . ?
S4 Ti1 S1 96.70(5) . . ?
S4 Ti1 S6 100.95(6) . . ?
S4 Ti1 C5 137.2(4) . . ?
S4 Ti1 C47 86.9(4) . . ?
S4 Ti1 C48 102.6(3) . . ?
S4 Ti1 C49 140.2(4) . . ?
S4 Ti1 C7 87.8(4) . . ?
S4 Ti1 C8 97.0(3) . . ?
S4 Ti1 C9 144.0(4) . . ?
S4 Ti1 C10 112.1(3) . . ?
S4 Ti1 C45 131.0(3) . . ?
S6 Ti1 S1 97.68(6) . . ?
S6 Ti1 C5 87.9(4) . . ?
S6 Ti1 C47 127.8(4) . . ?
S6 Ti1 C48 94.6(4) . . ?
S6 Ti1 C49 114.0(4) . . ?
S6 Ti1 C7 135.0(3) . . ?
S6 Ti1 C8 100.4(3) . . ?
S6 Ti1 C9 107.9(3) . . ?
S6 Ti1 C10 141.6(4) . . ?
S6 Ti1 C45 86.4(4) . . ?
C5 Ti1 C48 34.7(4) . . ?
C47 Ti1 C5 56.4(6) . . ?
C47 Ti1 C48 34.2(4) . . ?
C47 Ti1 C49 57.1(6) . . ?
C49 Ti1 C5 34.2(4) . . ?
C49 Ti1 C48 57.9(6) . . ?
C8 Ti1 C7 34.7(4) . . ?
C8 Ti1 C9 57.3(5) . . ?
C8 Ti1 C45 34.6(3) . . ?
C9 Ti1 C7 56.5(6) . . ?
C10 Ti1 C7 34.2(3) . . ?
C10 Ti1 C8 57.9(5) . . ?
C10 Ti1 C9 34.4(4) . . ?
C10 Ti1 C45 57.5(5) . . ?
C45 Ti1 C7 56.9(5) . . ?
C45 Ti1 C9 34.3(3) . . ?
S5 Ti2 S1 139.92(5) . . ?
C35 Ti2 S1 112.5(4) . . ?
C35 Ti2 S5 104.1(4) . . ?
C35 Ti2 C77 55.0(5) . . ?
C35 Ti2 C80 33.1(3) . . ?
C72 Ti2 S1 83.8(4) . . ?
C72 Ti2 S5 135.8(4) . . ?
C72 Ti2 C35 33.7(3) . . ?
C72 Ti2 C77 55.6(5) . . ?
C72 Ti2 C80 55.7(5) . . ?
C77 Ti2 S1 120.6(4) . . ?
C77 Ti2 S5 93.5(4) . . ?
C77 Ti2 C80 33.2(3) . . ?
C78 Ti2 S1 88.1(4) . . ?
C78 Ti2 S5 127.2(4) . . ?
C78 Ti2 C35 55.8(6) . . ?
C78 Ti2 C72 33.8(4) . . ?
C78 Ti2 C77 33.9(3) . . ?
C78 Ti2 C80 56.0(5) . . ?
C80 Ti2 S1 139.1(3) . . ?
C80 Ti2 S5 80.9(3) . . ?
C37 Ti2 S1 100.6(3) . . ?
C37 Ti2 S5 113.7(3) . . ?
C37 Ti2 C38 33.7(3) . . ?
C37 Ti2 C75 55.4(5) . . ?
C38 Ti2 S1 78.9(3) . . ?
C38 Ti2 S5 141.0(3) . . ?
C40 Ti2 S1 133.8(3) . . ?
C40 Ti2 S5 84.5(3) . . ?
C40 Ti2 C37 34.4(3) . . ?
C40 Ti2 C38 56.7(4) . . ?
C40 Ti2 C75 56.3(4) . . ?
C40 Ti2 C79 34.6(3) . . ?
C75 Ti2 S1 93.8(3) . . ?
C75 Ti2 S5 122.3(4) . . ?
C75 Ti2 C38 33.0(3) . . ?
C79 Ti2 S1 127.3(3) . . ?
C79 Ti2 S5 90.0(3) . . ?
C79 Ti2 C37 56.7(4) . . ?
C79 Ti2 C38 56.1(4) . . ?
C79 Ti2 C75 33.5(3) . . ?
S1 Ti3 S2 139.11(5) . . ?
S3 Ti3 S1 81.54(5) . . ?
S3 Ti3 S2 87.10(5) . . ?
S4 Ti3 S1 86.93(5) . . ?
S4 Ti3 S2 77.06(5) . . ?
S4 Ti3 S3 140.07(5) . . ?
C15 Ti3 S1 83.7(6) . . ?
C15 Ti3 S2 136.8(6) . . ?
C15 Ti3 S3 96.7(7) . . ?
C15 Ti3 S4 119.9(7) . . ?
C15 Ti3 C57 55.2(9) . . ?
C15 Ti3 C58 33.6(5) . . ?
C57 Ti3 S1 122.1(7) . . ?
C57 Ti3 S2 93.1(7) . . ?
C57 Ti3 S3 135.7(8) . . ?
C57 Ti3 S4 82.2(8) . . ?
C57 Ti3 C58 33.4(5) . . ?
C58 Ti3 S1 89.7(7) . . ?
C58 Ti3 S2 126.2(7) . . ?
C58 Ti3 S3 130.4(6) . . ?
C58 Ti3 S4 87.4(6) . . ?
C17 Ti3 S1 133.1(3) . . ?
C17 Ti3 S2 84.5(3) . . ?
C17 Ti3 S3 126.1(3) . . ?
C17 Ti3 S4 89.0(3) . . ?
C17 Ti3 C18 34.1(3) . . ?
C17 Ti3 C19 57.7(4) . . ?
C17 Ti3 C55 57.1(5) . . ?
C18 Ti3 S1 99.4(2) . . ?
C18 Ti3 S2 114.6(2) . . ?
C18 Ti3 S3 138.3(2) . . ?
C18 Ti3 S4 81.2(2) . . ?
C18 Ti3 C55 34.2(3) . . ?
C19 Ti3 S1 98.4(3) . . ?
C19 Ti3 S2 118.5(3) . . ?
C19 Ti3 S3 81.0(3) . . ?
C19 Ti3 S4 138.7(3) . . ?
C19 Ti3 C18 57.4(4) . . ?
C19 Ti3 C55 34.8(3) . . ?
C20 Ti3 S1 133.3(3) . . ?
C20 Ti3 S2 85.8(3) . . ?
C20 Ti3 S3 91.3(3) . . ?
C20 Ti3 S4 123.1(3) . . ?
C20 Ti3 C17 35.0(3) . . ?
C20 Ti3 C18 57.7(4) . . ?
C20 Ti3 C19 35.1(3) . . ?
C20 Ti3 C55 58.0(4) . . ?
C55 Ti3 S1 80.2(4) . . ?
C55 Ti3 S2 140.5(4) . . ?
C55 Ti3 S3 107.3(3) . . ?
C55 Ti3 S4 108.2(3) . . ?
Ti1 Ti4 Ti2 60.46(3) . . ?
Ti1 Ti4 Ti3 60.69(3) . . ?
Ti1 Ti4 Ti5 111.63(3) . . ?
Ti3 Ti4 Ti2 58.28(3) . . ?
Ti5 Ti4 Ti2 60.54(3) . . ?
Ti5 Ti4 Ti3 60.76(3) . . ?
S2 Ti4 Ti1 108.48(4) . . ?
S2 Ti4 Ti2 91.56(4) . . ?
S2 Ti4 Ti3 49.41(4) . . ?
S2 Ti4 Ti5 44.46(4) . . ?
S2 Ti4 S4 76.47(5) . . ?
S2 Ti4 S5 88.43(5) . . ?
S2 Ti4 S6 138.05(6) . . ?
S4 Ti4 Ti1 44.33(3) . . ?
S4 Ti4 Ti2 90.74(4) . . ?
S4 Ti4 Ti3 48.39(3) . . ?
S4 Ti4 Ti5 107.57(4) . . ?
S4 Ti4 S5 136.23(5) . . ?
S5 Ti4 Ti1 107.04(4) . . ?
S5 Ti4 Ti2 48.27(3) . . ?
S5 Ti4 Ti3 90.84(4) . . ?
S5 Ti4 Ti5 44.19(4) . . ?
S6 Ti4 Ti1 44.63(4) . . ?
S6 Ti4 Ti2 49.00(4) . . ?
S6 Ti4 Ti3 91.66(4) . . ?
S6 Ti4 Ti5 107.70(4) . . ?
S6 Ti4 S4 88.75(5) . . ?
S6 Ti4 S5 75.50(5) . . ?
S7 Ti4 Ti1 142.13(8) . . ?
S7 Ti4 Ti2 115.55(7) . . ?
S7 Ti4 Ti3 153.76(8) . . ?
S7 Ti4 Ti5 93.51(8) . . ?
S7 Ti4 S2 109.28(9) . . ?
S7 Ti4 S4 152.38(8) . . ?
S7 Ti4 S5 71.39(7) . . ?
S7 Ti4 S6 101.91(8) . . ?
S8 Ti4 Ti1 93.10(10) . . ?
S8 Ti4 Ti2 152.99(10) . . ?
S8 Ti4 Ti3 115.68(9) . . ?
S8 Ti4 Ti5 143.26(11) . . ?
S8 Ti4 S2 103.03(11) . . ?
S8 Ti4 S4 71.22(10) . . ?
S8 Ti4 S5 152.50(10) . . ?
S8 Ti4 S6 108.97(11) . . ?
S8 Ti4 S7 81.20(11) . . ?
S9 Ti4 Ti1 89.00(17) . . ?
S9 Ti4 Ti2 112.72(16) . . ?
S9 Ti4 Ti3 149.32(18) . . ?
S9 Ti4 Ti5 144.70(18) . . ?
S9 Ti4 S2 155.15(16) . . ?
S9 Ti4 S4 107.11(18) . . ?
S9 Ti4 S5 103.54(17) . . ?
S9 Ti4 S6 66.70(16) . . ?
S10 Ti4 Ti1 141.9(3) . . ?
S10 Ti4 Ti2 154.0(3) . . ?
S10 Ti4 Ti3 115.1(2) . . ?
S10 Ti4 Ti5 93.9(3) . . ?
S10 Ti4 S2 70.1(2) . . ?
S10 Ti4 S4 102.1(3) . . ?
S10 Ti4 S5 111.0(3) . . ?
S10 Ti4 S6 151.8(2) . . ?
S10 Ti4 S9 85.2(3) . . ?
S2 Ti5 S3 97.45(6) . . ?
S2 Ti5 C27 96.5(6) . . ?
S2 Ti5 C65 116.8(7) . . ?
S2 Ti5 C69 147.9(6) . . ?
S2 Ti5 C70 128.8(4) . . ?
S2 Ti5 C25 107.4(3) . . ?
S2 Ti5 C29 140.1(3) . . ?
S2 Ti5 C30 135.3(3) . . ?
S2 Ti5 C39 86.5(6) . . ?
S2 Ti5 C68 100.6(3) . . ?
S3 Ti5 C27 155.8(10) . . ?
S3 Ti5 C65 103.4(6) . . ?
S3 Ti5 C69 103.2(5) . . ?
S3 Ti5 C70 133.5(4) . . ?
S3 Ti5 C25 97.2(3) . . ?
S3 Ti5 C29 95.9(3) . . ?
S3 Ti5 C30 124.3(3) . . ?
S3 Ti5 C39 129.1(4) . . ?
S3 Ti5 C68 153.8(5) . . ?
S5 Ti5 S2 100.60(6) . . ?
S5 Ti5 S3 96.71(6) . . ?
S5 Ti5 C27 100.1(9) . . ?
S5 Ti5 C65 134.0(5) . . ?
S5 Ti5 C69 101.0(6) . . ?
S5 Ti5 C70 81.3(5) . . ?
S5 Ti5 C25 146.7(3) . . ?
S5 Ti5 C29 114.9(3) . . ?
S5 Ti5 C30 90.4(3) . . ?
S5 Ti5 C39 132.6(5) . . ?
S5 Ti5 C68 98.4(5) . . ?
C27 Ti5 C65 52.4(12) . . ?
C27 Ti5 C69 56.4(9) . . ?
C27 Ti5 C70 34.8(4) . . ?
C65 Ti5 C70 55.0(6) . . ?
C69 Ti5 C65 34.4(4) . . ?
C69 Ti5 C70 34.2(4) . . ?
C25 Ti5 C29 33.4(3) . . ?
C25 Ti5 C68 59.3(6) . . ?
C30 Ti5 C25 56.9(3) . . ?
C30 Ti5 C29 34.4(3) . . ?
C30 Ti5 C68 34.7(3) . . ?
C39 Ti5 C25 35.4(4) . . ?
C39 Ti5 C29 56.4(6) . . ?
C39 Ti5 C30 56.2(7) . . ?
C39 Ti5 C68 34.9(4) . . ?
C68 Ti5 C29 58.3(6) . . ?
Ti1 S1 Ti2 86.55(5) . . ?
Ti1 S1 Ti3 86.50(5) . . ?
Ti2 S1 Ti3 79.79(4) . . ?
Ti4 S2 Ti3 81.72(5) . . ?
Ti5 S2 Ti3 86.81(5) . . ?
Ti5 S2 Ti4 85.69(5) . . ?
Ti3 S3 Ti2 79.68(5) . . ?
Ti5 S3 Ti2 86.65(5) . . ?
Ti5 S3 Ti3 86.83(5) . . ?
Ti1 S4 Ti3 87.69(5) . . ?
Ti1 S4 Ti4 84.70(5) . . ?
Ti3 S4 Ti4 81.84(5) . . ?
Ti2 S5 Ti4 81.89(5) . . ?
Ti5 S5 Ti2 87.70(5) . . ?
Ti5 S5 Ti4 84.78(5) . . ?
Ti1 S6 Ti2 86.55(5) . . ?
Ti1 S6 Ti4 85.13(5) . . ?
Ti4 S6 Ti2 82.19(5) . . ?
C2 S7 Ti4 114.9(3) . . ?
C1 S8 Ti4 115.4(4) . . ?
C2 C1 S8 114.1(6) . . ?
B1 C1 S8 115.6(6) . . ?
B1 C1 C2 59.9(6) . . ?
B4 C1 S8 124.8(7) . . ?
B4 C1 C2 109.0(7) . . ?
B4 C1 B1 61.2(6) . . ?
B4 C1 B6 114.6(7) . . ?
B4 C1 B7 65.6(6) . . ?
B6 C1 S8 116.2(6) . . ?
B6 C1 C2 59.9(6) . . ?
B6 C1 B1 111.6(8) . . ?
B7 C1 S8 125.7(7) . . ?
B7 C1 C2 108.6(7) . . ?
B7 C1 B1 114.2(7) . . ?
B7 C1 B6 61.0(6) . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C48 C1A H1AA 109.5 . . ?
C48 C1A H1AB 109.5 . . ?
C48 C1A H1AC 109.5 . . ?
C1 C2 S7 114.4(6) . . ?
B1 C2 S7 116.8(6) . . ?
B1 C2 C1 59.9(6) . . ?
B2 C2 S7 124.8(7) . . ?
B2 C2 C1 108.4(7) . . ?
B2 C2 B1 114.2(7) . . ?
B2 C2 B3 65.1(6) . . ?
B2 C2 B6 61.2(6) . . ?
B3 C2 S7 126.5(7) . . ?
B3 C2 C1 108.2(7) . . ?
B3 C2 B1 61.2(6) . . ?
B3 C2 B6 113.5(7) . . ?
B6 C2 S7 115.4(6) . . ?
B6 C2 C1 59.4(6) . . ?
B6 C2 B1 111.1(8) . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C5 C2A H2AA 109.5 . . ?
C5 C2A H2AB 109.5 . . ?
C5 C2A H2AC 109.5 . . ?
C2A C5 Ti1 122.7(14) . . ?
C48 C5 Ti1 73.3(12) . . ?
C48 C5 C2A 97.8(13) . . ?
C49 C5 Ti1 72.9(12) . . ?
C49 C5 C2A 151.7(15) . . ?
C49 C5 C48 109.9(12) . . ?
C48 C47 Ti1 74.7(12) . . ?
C48 C47 C50 111.1(13) . . ?
C48 C47 C52 121.7(13) . . ?
C50 C47 Ti1 74.8(12) . . ?
C50 C47 C52 126.6(13) . . ?
C52 C47 Ti1 124.8(13) . . ?
C1A C48 Ti1 117.9(13) . . ?
C5 C48 Ti1 72.0(12) . . ?
C5 C48 C1A 157.2(14) . . ?
C47 C48 Ti1 71.1(12) . . ?
C47 C48 C1A 97.8(12) . . ?
C47 C48 C5 104.9(12) . . ?
C5 C49 Ti1 72.9(12) . . ?
C5 C49 C50 108.0(13) . . ?
C5 C49 C53 99.5(12) . . ?
C50 C49 Ti1 73.9(12) . . ?
C50 C49 C53 151.3(16) . . ?
C53 C49 Ti1 123.4(14) . . ?
C47 C50 Ti1 70.5(13) . . ?
C47 C50 C54 154.6(15) . . ?
C49 C50 Ti1 71.8(12) . . ?
C49 C50 C47 105.9(13) . . ?
C49 C50 C54 99.4(13) . . ?
C54 C50 Ti1 120.6(11) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C1 B1 C2 60.2(6) . . ?
C1 B1 H1 123.5 . . ?
C1 B1 B3 106.1(7) . . ?
C1 B1 B4 58.3(6) . . ?
C1 B1 B9 103.6(7) . . ?
C2 B1 H1 123.4 . . ?
C2 B1 B3 58.1(6) . . ?
C2 B1 B4 107.0(8) . . ?
C2 B1 B9 103.2(7) . . ?
B3 B1 H1 122.4 . . ?
B3 B1 B4 108.0(7) . . ?
B3 B1 B9 58.5(6) . . ?
B4 B1 H1 121.5 . . ?
B4 B1 B9 59.8(6) . . ?
B9 B1 H1 124.8 . . ?
C2 B2 H2 123.1 . . ?
C2 B2 B3 57.6(5) . . ?
C2 B2 B5 107.4(8) . . ?
C2 B2 B6 60.6(6) . . ?
C2 B2 B10 105.3(7) . . ?
B3 B2 H2 123.4 . . ?
B5 B2 H2 121.9 . . ?
B5 B2 B3 106.3(7) . . ?
B5 B2 B10 59.4(6) . . ?
B6 B2 H2 120.6 . . ?
B6 B2 B3 107.2(8) . . ?
B6 B2 B5 61.0(6) . . ?
B6 B2 B10 108.5(8) . . ?
B10 B2 H2 122.6 . . ?
B10 B2 B3 59.1(6) . . ?
C2 B3 B1 60.7(6) . . ?
C2 B3 B2 57.3(5) . . ?
C2 B3 H3 123.1 . . ?
C2 B3 B9 108.7(8) . . ?
C2 B3 B10 105.4(8) . . ?
B1 B3 B2 107.6(8) . . ?
B1 B3 H3 119.6 . . ?
B1 B3 B9 63.0(6) . . ?
B1 B3 B10 109.4(8) . . ?
B2 B3 H3 123.4 . . ?
B9 B3 B2 106.7(8) . . ?
B9 B3 H3 121.1 . . ?
B9 B3 B10 58.7(6) . . ?
B10 B3 B2 59.5(6) . . ?
B10 B3 H3 122.7 . . ?
C1 B4 B1 60.6(6) . . ?
C1 B4 H4 123.6 . . ?
C1 B4 B7 57.4(5) . . ?
C1 B4 B8 104.0(7) . . ?
C1 B4 B9 107.1(8) . . ?
B1 B4 H4 119.8 . . ?
B1 B4 B7 107.1(7) . . ?
B1 B4 B8 108.6(8) . . ?
B1 B4 B9 62.3(6) . . ?
B7 B4 H4 124.3 . . ?
B8 B4 H4 123.5 . . ?
B8 B4 B7 58.0(6) . . ?
B8 B4 B9 58.5(6) . . ?
B9 B4 H4 122.2 . . ?
B9 B4 B7 104.7(7) . . ?
B2 B5 H5 122.1 . . ?
B2 B5 B6 58.4(6) . . ?
B6 B5 H5 123.3 . . ?
B7 B5 B2 107.4(7) . . ?
B7 B5 H5 121.3 . . ?
B7 B5 B6 59.4(6) . . ?
B7 B5 B8 60.5(6) . . ?
B7 B5 B10 109.8(8) . . ?
B8 B5 B2 108.8(8) . . ?
B8 B5 H5 121.0 . . ?
B8 B5 B6 107.2(7) . . ?
B8 B5 B10 61.4(6) . . ?
B10 B5 B2 60.5(6) . . ?
B10 B5 H5 120.6 . . ?
B10 B5 B6 107.2(8) . . ?
C1 B6 C2 60.7(6) . . ?
C1 B6 B2 107.1(8) . . ?
C1 B6 B5 104.4(7) . . ?
C1 B6 H6 122.9 . . ?
C1 B6 B7 59.0(6) . . ?
C2 B6 B2 58.2(6) . . ?
C2 B6 B5 105.1(7) . . ?
C2 B6 H6 122.6 . . ?
C2 B6 B7 107.7(8) . . ?
B2 B6 B5 60.5(6) . . ?
B2 B6 H6 121.6 . . ?
B5 B6 H6 124.0 . . ?
B7 B6 B2 108.4(7) . . ?
B7 B6 B5 58.5(6) . . ?
B7 B6 H6 121.8 . . ?
C1 B7 B4 57.0(5) . . ?
C1 B7 B5 107.9(8) . . ?
C1 B7 B6 60.0(6) . . ?
C1 B7 H7 124.0 . . ?
C1 B7 B8 104.4(8) . . ?
B4 B7 H7 123.6 . . ?
B5 B7 B4 107.5(8) . . ?
B5 B7 B6 62.1(6) . . ?
B5 B7 H7 120.5 . . ?
B5 B7 B8 60.6(6) . . ?
B6 B7 B4 106.8(8) . . ?
B6 B7 H7 120.4 . . ?
B6 B7 B8 109.3(8) . . ?
B8 B7 B4 58.8(6) . . ?
B8 B7 H7 122.5 . . ?
B4 B8 H8 119.7 . . ?
B4 B8 B10 107.8(8) . . ?
B5 B8 B4 109.8(7) . . ?
B5 B8 H8 122.0 . . ?
B5 B8 B10 59.7(6) . . ?
B7 B8 B4 63.2(6) . . ?
B7 B8 B5 58.9(6) . . ?
B7 B8 H8 120.4 . . ?
B7 B8 B10 107.2(7) . . ?
B9 B8 B4 61.3(6) . . ?
B9 B8 B5 107.9(8) . . ?
B9 B8 B7 111.1(7) . . ?
B9 B8 H8 121.0 . . ?
B9 B8 B10 58.5(6) . . ?
B10 B8 H8 123.3 . . ?
B1 B9 H9 123.9 . . ?
B3 B9 B1 58.5(6) . . ?
B3 B9 B4 106.4(7) . . ?
B3 B9 H9 121.7 . . ?
B4 B9 B1 57.9(6) . . ?
B4 B9 H9 122.4 . . ?
B8 B9 B1 106.6(7) . . ?
B8 B9 B3 110.1(8) . . ?
B8 B9 B4 60.2(6) . . ?
B8 B9 H9 120.5 . . ?
B10 B9 B1 108.1(7) . . ?
B10 B9 B3 61.5(6) . . ?
B10 B9 B4 110.2(8) . . ?
B10 B9 B8 62.6(7) . . ?
B10 B9 H9 119.4 . . ?
B2 B10 B8 106.5(7) . . ?
B2 B10 H10 121.1 . . ?
B3 B10 B2 61.4(6) . . ?
B3 B10 B8 106.0(7) . . ?
B3 B10 H10 121.6 . . ?
B5 B10 B2 60.1(6) . . ?
B5 B10 B3 108.6(7) . . ?
B5 B10 B8 58.9(6) . . ?
B5 B10 H10 121.8 . . ?
B8 B10 H10 123.8 . . ?
B9 B10 B2 109.1(7) . . ?
B9 B10 B3 59.9(6) . . ?
B9 B10 B5 107.6(8) . . ?
B9 B10 B8 58.9(6) . . ?
B9 B10 H10 121.6 . . ?
C3 S9 Ti4 111.0(7) . . ?
C4 S10 Ti4 113.2(8) . . ?
C4 C3 S9 116.7(12) . . ?
C3 C4 S10 113.6(12) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C45 C6 H6A 109.5 . . ?
C45 C6 H6B 109.5 . . ?
C45 C6 H6C 109.5 . . ?
C8 C7 Ti1 71.4(10) . . ?
C8 C7 C12 125.9(13) . . ?
C10 C7 Ti1 69.7(11) . . ?
C10 C7 C8 107.6(12) . . ?
C10 C7 C12 126.3(11) . . ?
C12 C7 Ti1 128.6(12) . . ?
C7 C8 Ti1 74.0(10) . . ?
C7 C8 C11 151.3(13) . . ?
C11 C8 Ti1 118.6(11) . . ?
C45 C8 Ti1 73.2(11) . . ?
C45 C8 C7 107.1(11) . . ?
C45 C8 C11 101.4(11) . . ?
C10 C9 Ti1 70.3(10) . . ?
C10 C9 C13 102.2(12) . . ?
C10 C9 C45 107.8(12) . . ?
C13 C9 Ti1 122.6(12) . . ?
C45 C9 Ti1 72.7(11) . . ?
C45 C9 C13 149.7(13) . . ?
C7 C10 Ti1 76.1(12) . . ?
C7 C10 C9 109.0(12) . . ?
C7 C10 C14 99.8(11) . . ?
C9 C10 Ti1 75.4(11) . . ?
C9 C10 C14 148.5(16) . . ?
C14 C10 Ti1 125.4(11) . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14A 109.5 . . ?
C10 C14 H14B 109.5 . . ?
C10 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C6 C45 Ti1 124.3(12) . . ?
C8 C45 Ti1 72.2(10) . . ?
C8 C45 C6 147.9(13) . . ?
C9 C45 Ti1 73.0(11) . . ?
C9 C45 C6 103.5(11) . . ?
C9 C45 C8 108.0(11) . . ?
C36 C35 Ti2 127.7(12) . . ?
C72 C35 Ti2 72.5(9) . . ?
C72 C35 C36 116(2) . . ?
C80 C35 Ti2 74.9(8) . . ?
C80 C35 C36 134(2) . . ?
C80 C35 C72 109.1(12) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C72 C41 H41A 109.5 . . ?
C72 C41 H41B 109.5 . . ?
C72 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C78 C42 H42A 109.5 . . ?
C78 C42 H42B 109.5 . . ?
C78 C42 H42C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C80 C43 H43A 109.5 . . ?
C80 C43 H43B 109.5 . . ?
C80 C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C77 C44 H44A 109.5 . . ?
C77 C44 H44B 109.5 . . ?
C77 C44 H44C 109.5 . . ?
C35 C72 Ti2 73.8(9) . . ?
C35 C72 C41 128(2) . . ?
C41 C72 Ti2 125.6(12) . . ?
C78 C72 Ti2 72.5(13) . . ?
C78 C72 C35 107.6(12) . . ?
C78 C72 C41 124(2) . . ?
C44 C77 Ti2 125.5(11) . . ?
C78 C77 Ti2 71.3(13) . . ?
C78 C77 C44 137.3(19) . . ?
C80 C77 Ti2 74.4(9) . . ?
C80 C77 C44 114(2) . . ?
C80 C77 C78 108.6(12) . . ?
C42 C78 Ti2 126.6(16) . . ?
C72 C78 Ti2 73.8(11) . . ?
C72 C78 C42 134.1(16) . . ?
C72 C78 C77 107.6(12) . . ?
C77 C78 Ti2 74.8(12) . . ?
C77 C78 C42 117.1(15) . . ?
C35 C80 Ti2 72.0(9) . . ?
C35 C80 C43 119.0(19) . . ?
C35 C80 C77 107.0(12) . . ?
C43 C80 Ti2 127.3(11) . . ?
C77 C80 Ti2 72.5(8) . . ?
C77 C80 C43 133.4(19) . . ?
C38 C37 Ti2 74.4(10) . . ?
C38 C37 C40 108.2(10) . . ?
C38 C37 C82 131.6(13) . . ?
C40 C37 Ti2 71.1(9) . . ?
C40 C37 C82 119.8(12) . . ?
C82 C37 Ti2 125.5(14) . . ?
C37 C38 Ti2 71.9(10) . . ?
C37 C38 C81 127.4(17) . . ?
C75 C38 Ti2 73.4(7) . . ?
C75 C38 C37 107.6(11) . . ?
C75 C38 C81 123.6(17) . . ?
C81 C38 Ti2 130.8(11) . . ?
C37 C40 Ti2 74.4(10) . . ?
C37 C40 C79 107.1(9) . . ?
C37 C40 C84 136.8(17) . . ?
C79 C40 Ti2 73.5(6) . . ?
C79 C40 C84 115.6(16) . . ?
C84 C40 Ti2 123.0(9) . . ?
C38 C75 Ti2 73.5(7) . . ?
C38 C75 C76 124.2(17) . . ?
C38 C75 C79 109.4(11) . . ?
C76 C75 Ti2 125.9(10) . . ?
C79 C75 Ti2 71.2(6) . . ?
C79 C75 C76 126.2(17) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C40 C79 Ti2 71.8(6) . . ?
C40 C79 C83 134.9(16) . . ?
C75 C79 Ti2 75.3(6) . . ?
C75 C79 C40 107.6(9) . . ?
C75 C79 C83 116.9(16) . . ?
C83 C79 Ti2 125.0(9) . . ?
C38 C81 H81A 109.5 . . ?
C38 C81 H81B 109.5 . . ?
C38 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C37 C82 H82A 109.5 . . ?
C37 C82 H82B 109.5 . . ?
C37 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C79 C83 H83A 109.5 . . ?
C79 C83 H83B 109.5 . . ?
C79 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C40 C84 H84A 109.5 . . ?
C40 C84 H84B 109.5 . . ?
C40 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C28 C27 Ti5 81(3) . . ?
C28 C27 C32 140(3) . . ?
C28 C27 C70 120(3) . . ?
C32 C27 Ti5 122(4) . . ?
C70 C27 Ti5 77.5(16) . . ?
C70 C27 C32 98(4) . . ?
C27 C28 Ti5 65(2) . . ?
C27 C28 C31 128(4) . . ?
C27 C28 C65 94(3) . . ?
C31 C28 Ti5 116(4) . . ?
C65 C28 Ti5 68(2) . . ?
C65 C28 C31 138(4) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C65 Ti5 78(3) . . ?
C28 C65 C66 120(3) . . ?
C66 C65 Ti5 115.6(18) . . ?
C69 C65 Ti5 71.6(16) . . ?
C69 C65 C28 119(2) . . ?
C69 C65 C66 121(2) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C69 Ti5 73.9(17) . . ?
C65 C69 C70 104.6(16) . . ?
C65 C69 C73 124(2) . . ?
C70 C69 Ti5 76.2(13) . . ?
C70 C69 C73 129(2) . . ?
C73 C69 Ti5 128.1(18) . . ?
C27 C70 Ti5 67.7(17) . . ?
C27 C70 C74 132(2) . . ?
C69 C70 Ti5 69.6(13) . . ?
C69 C70 C27 102(2) . . ?
C69 C70 C74 125.8(19) . . ?
C74 C70 Ti5 130.8(16) . . ?
C69 C73 H73A 109.5 . . ?
C69 C73 H73B 109.5 . . ?
C69 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C26 C25 Ti5 130.1(9) . . ?
C29 C25 Ti5 74.1(8) . . ?
C29 C25 C26 126.4(11) . . ?
C29 C25 C39 104.8(12) . . ?
C39 C25 Ti5 68.2(13) . . ?
C39 C25 C26 127.9(14) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C29 Ti5 72.5(8) . . ?
C25 C29 C30 107.8(9) . . ?
C25 C29 C33 123.3(11) . . ?
C30 C29 Ti5 69.6(7) . . ?
C30 C29 C33 128.8(11) . . ?
C33 C29 Ti5 126.7(9) . . ?
C29 C30 Ti5 76.0(7) . . ?
C29 C30 C34 125.4(11) . . ?
C29 C30 C68 112.5(13) . . ?
C34 C30 Ti5 125.1(8) . . ?
C68 C30 Ti5 75.0(9) . . ?
C68 C30 C34 121.3(12) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C34 H34A 109.5 . . ?
C30 C34 H34B 109.5 . . ?
C30 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C25 C39 Ti5 76.4(12) . . ?
C25 C39 C71 119(2) . . ?
C68 C39 Ti5 76.7(13) . . ?
C68 C39 C25 113.4(17) . . ?
C68 C39 C71 123.2(19) . . ?
C71 C39 Ti5 134(2) . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
C30 C68 Ti5 70.3(9) . . ?
C30 C68 C67 141.9(19) . . ?
C39 C68 Ti5 68.4(14) . . ?
C39 C68 C30 101.2(17) . . ?
C39 C68 C67 116.9(16) . . ?
C67 C68 Ti5 121(2) . . ?
C39 C71 H71A 109.5 . . ?
C39 C71 H71B 109.5 . . ?
C39 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C56 C15 Ti3 128(2) . . ?
C58 C15 Ti3 74.4(19) . . ?
C58 C15 C56 123(3) . . ?
C58 C15 C59 110.9(16) . . ?
C59 C15 Ti3 77.5(18) . . ?
C59 C15 C56 124(2) . . ?
C15 C56 H56A 109.5 . . ?
C15 C56 H56B 109.5 . . ?
C15 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 Ti3 73(2) . . ?
C58 C57 C60 108.1(18) . . ?
C58 C57 C62 126(3) . . ?
C60 C57 Ti3 76(2) . . ?
C60 C57 C62 125(3) . . ?
C62 C57 Ti3 127(3) . . ?
C15 C58 Ti3 72.0(19) . . ?
C15 C58 C61 127(2) . . ?
C57 C58 Ti3 73(2) . . ?
C57 C58 C15 106.4(18) . . ?
C57 C58 C61 126(3) . . ?
C61 C58 Ti3 124(2) . . ?
C15 C59 Ti3 69.4(17) . . ?
C15 C59 C60 104.9(14) . . ?
C15 C59 C63 122(3) . . ?
C60 C59 Ti3 73.2(16) . . ?
C60 C59 C63 132(3) . . ?
C63 C59 Ti3 130(2) . . ?
C57 C60 Ti3 71(2) . . ?
C57 C60 C59 109.6(16) . . ?
C57 C60 C64 127(3) . . ?
C59 C60 Ti3 74.1(16) . . ?
C59 C60 C64 123(3) . . ?
C64 C60 Ti3 126(2) . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C59 C63 H63A 109.5 . . ?
C59 C63 H63B 109.5 . . ?
C59 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C60 C64 H64A 109.5 . . ?
C60 C64 H64B 109.5 . . ?
C60 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C55 C16 H16A 109.5 . . ?
C55 C16 H16B 109.5 . . ?
C55 C16 H16C 109.5 . . ?
C18 C17 Ti3 74.1(8) . . ?
C18 C17 C20 109.1(9) . . ?
C18 C17 C22 126.7(12) . . ?
C20 C17 Ti3 72.1(8) . . ?
C20 C17 C22 124.0(12) . . ?
C22 C17 Ti3 124.3(11) . . ?
C17 C18 Ti3 71.9(9) . . ?
C17 C18 C21 127.4(11) . . ?
C17 C18 C55 108.6(9) . . ?
C21 C18 Ti3 128.9(8) . . ?
C55 C18 Ti3 73.3(9) . . ?
C55 C18 C21 123.1(11) . . ?
C20 C19 Ti3 71.3(7) . . ?
C20 C19 C23 126.6(12) . . ?
C20 C19 C55 107.6(9) . . ?
C23 C19 Ti3 127.1(10) . . ?
C55 C19 Ti3 73.4(9) . . ?
C55 C19 C23 125.3(11) . . ?
C17 C20 Ti3 72.9(9) . . ?
C17 C20 C19 107.0(9) . . ?
C17 C20 C24 128.9(13) . . ?
C19 C20 Ti3 73.5(7) . . ?
C19 C20 C24 123.4(13) . . ?
C24 C20 Ti3 126.2(10) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C16 C55 Ti3 130.0(12) . . ?
C18 C55 Ti3 72.5(8) . . ?
C18 C55 C16 128.7(11) . . ?
C18 C55 C19 107.7(8) . . ?
C19 C55 Ti3 71.8(8) . . ?
C19 C55 C16 122.7(10) . . ?

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
Ti1 C5 C48 C1A -120(5) . . . . ?
Ti1 C5 C48 C47 64.0(16) . . . . ?
Ti1 C5 C49 C50 -66.1(16) . . . . ?
Ti1 C5 C49 C53 122.2(15) . . . . ?
Ti1 C47 C48 C1A 116.9(13) . . . . ?
Ti1 C47 C48 C5 -64.6(16) . . . . ?
Ti1 C47 C50 C49 63.5(16) . . . . ?
Ti1 C47 C50 C54 -121(5) . . . . ?
Ti1 C49 C50 C47 -62.7(16) . . . . ?
Ti1 C49 C50 C54 119.2(12) . . . . ?
Ti1 C7 C8 C11 121(4) . . . . ?
Ti1 C7 C8 C45 -66.2(14) . . . . ?
Ti1 C7 C10 C9 68.9(15) . . . . ?
Ti1 C7 C10 C14 -124.2(12) . . . . ?
Ti1 C8 C45 C6 127(3) . . . . ?
Ti1 C8 C45 C9 -64.7(14) . . . . ?
Ti1 C9 C10 C7 -69.3(15) . . . . ?
Ti1 C9 C10 C14 136(3) . . . . ?
Ti1 C9 C45 C6 -122.2(13) . . . . ?
Ti1 C9 C45 C8 64.2(14) . . . . ?
Ti2 C35 C72 C41 123.0(19) . . . . ?
Ti2 C35 C72 C78 -65.1(15) . . . . ?
Ti2 C35 C80 C43 -123.3(14) . . . . ?
Ti2 C35 C80 C77 64.5(11) . . . . ?
Ti2 C72 C78 C42 126(3) . . . . ?
Ti2 C72 C78 C77 -67.7(18) . . . . ?
Ti2 C77 C78 C42 -124(2) . . . . ?
Ti2 C77 C78 C72 67.0(17) . . . . ?
Ti2 C77 C80 C35 -64.2(11) . . . . ?
Ti2 C77 C80 C43 125.1(18) . . . . ?
Ti2 C37 C38 C75 65.2(10) . . . . ?
Ti2 C37 C38 C81 -127.9(17) . . . . ?
Ti2 C37 C40 C79 -66.8(9) . . . . ?
Ti2 C37 C40 C84 121.9(19) . . . . ?
Ti2 C38 C75 C76 -122.5(13) . . . . ?
Ti2 C38 C75 C79 62.6(8) . . . . ?
Ti2 C40 C79 C75 -67.4(8) . . . . ?
Ti2 C40 C79 C83 121.7(15) . . . . ?
Ti2 C75 C79 C40 65.0(8) . . . . ?
Ti2 C75 C79 C83 -122.1(11) . . . . ?
Ti3 C15 C58 C57 66(3) . . . . ?
Ti3 C15 C58 C61 -119(3) . . . . ?
Ti3 C15 C59 C60 -65(2) . . . . ?
Ti3 C15 C59 C63 125(3) . . . . ?
Ti3 C57 C58 C15 -65(3) . . . . ?
Ti3 C57 C58 C61 120(3) . . . . ?
Ti3 C57 C60 C59 64(3) . . . . ?
Ti3 C57 C60 C64 -121(4) . . . . ?
Ti3 C59 C60 C57 -62(3) . . . . ?
Ti3 C59 C60 C64 122(3) . . . . ?
Ti3 C17 C18 C21 125.6(14) . . . . ?
Ti3 C17 C18 C55 -64.6(12) . . . . ?
Ti3 C17 C20 C19 66.2(10) . . . . ?
Ti3 C17 C20 C24 -123.0(16) . . . . ?
Ti3 C18 C55 C16 127.6(19) . . . . ?
Ti3 C18 C55 C19 -63.6(13) . . . . ?
Ti3 C19 C20 C17 -65.7(11) . . . . ?
Ti3 C19 C20 C24 122.9(14) . . . . ?
Ti3 C19 C55 C16 -126.4(18) . . . . ?
Ti3 C19 C55 C18 64.0(12) . . . . ?
Ti4 S7 C2 C1 -0.7(7) . . . . ?
Ti4 S7 C2 B1 -67.8(8) . . . . ?
Ti4 S7 C2 B2 136.8(7) . . . . ?
Ti4 S7 C2 B3 -140.3(7) . . . . ?
Ti4 S7 C2 B6 65.5(7) . . . . ?
Ti4 S8 C1 C2 2.6(7) . . . . ?
Ti4 S8 C1 B1 69.4(7) . . . . ?
Ti4 S8 C1 B4 140.8(7) . . . . ?
Ti4 S8 C1 B6 -64.2(8) . . . . ?
Ti4 S8 C1 B7 -136.0(7) . . . . ?
Ti4 S9 C3 C4 -2.8(16) . . . . ?
Ti4 S10 C4 C3 -6.6(16) . . . . ?
Ti5 C27 C28 C31 105(5) . . . . ?
Ti5 C27 C28 C65 -64(3) . . . . ?
Ti5 C27 C70 C69 61.8(16) . . . . ?
Ti5 C27 C70 C74 -125(3) . . . . ?
Ti5 C28 C65 C66 113(3) . . . . ?
Ti5 C28 C65 C69 -61(3) . . . . ?
Ti5 C65 C69 C70 -70.6(17) . . . . ?
Ti5 C65 C69 C73 126(3) . . . . ?
Ti5 C69 C70 C27 -60.4(17) . . . . ?
Ti5 C69 C70 C74 126(2) . . . . ?
Ti5 C25 C29 C30 -61.0(9) . . . . ?
Ti5 C25 C29 C33 122.9(13) . . . . ?
Ti5 C25 C39 C68 68.7(19) . . . . ?
Ti5 C25 C39 C71 -133(3) . . . . ?
Ti5 C29 C30 C34 123.4(12) . . . . ?
Ti5 C29 C30 C68 -67.0(10) . . . . ?
Ti5 C30 C68 C39 -62.0(16) . . . . ?
Ti5 C30 C68 C67 115(3) . . . . ?
Ti5 C39 C68 C30 63.3(11) . . . . ?
Ti5 C39 C68 C67 -115(2) . . . . ?
S7 C2 B1 C1 104.0(7) . . . . ?
S7 C2 B1 B3 -118.9(8) . . . . ?
S7 C2 B1 B4 140.1(7) . . . . ?
S7 C2 B1 B9 -157.8(7) . . . . ?
S7 C2 B2 B3 118.4(9) . . . . ?
S7 C2 B2 B5 -143.0(7) . . . . ?
S7 C2 B2 B6 -102.3(8) . . . . ?
S7 C2 B2 B10 154.8(7) . . . . ?
S7 C2 B3 B1 103.4(8) . . . . ?
S7 C2 B3 B2 -116.0(9) . . . . ?
S7 C2 B3 B9 145.8(7) . . . . ?
S7 C2 B3 B10 -152.6(7) . . . . ?
S7 C2 B6 C1 -104.5(7) . . . . ?
S7 C2 B6 B2 117.3(8) . . . . ?
S7 C2 B6 B5 157.2(6) . . . . ?
S7 C2 B6 B7 -141.5(6) . . . . ?
S8 C1 C2 S7 -1.3(9) . . . . ?
S8 C1 C2 B1 106.7(7) . . . . ?
S8 C1 C2 B2 -145.4(6) . . . . ?
S8 C1 C2 B3 145.5(6) . . . . ?
S8 C1 C2 B6 -107.4(7) . . . . ?
S8 C1 B1 C2 -104.2(7) . . . . ?
S8 C1 B1 B3 -141.2(6) . . . . ?
S8 C1 B1 B4 117.3(8) . . . . ?
S8 C1 B1 B9 158.1(6) . . . . ?
S8 C1 B4 B1 -102.5(8) . . . . ?
S8 C1 B4 B7 117.8(9) . . . . ?
S8 C1 B4 B8 153.7(7) . . . . ?
S8 C1 B4 B9 -145.4(7) . . . . ?
S8 C1 B6 C2 103.9(7) . . . . ?
S8 C1 B6 B2 140.3(7) . . . . ?
S8 C1 B6 B5 -156.6(7) . . . . ?
S8 C1 B6 B7 -118.1(8) . . . . ?
S8 C1 B7 B4 -116.5(9) . . . . ?
S8 C1 B7 B5 143.9(7) . . . . ?
S8 C1 B7 B6 102.9(8) . . . . ?
S8 C1 B7 B8 -152.9(7) . . . . ?
C1 C2 B1 B3 137.1(7) . . . . ?
C1 C2 B1 B4 36.1(6) . . . . ?
C1 C2 B1 B9 98.2(8) . . . . ?
C1 C2 B2 B3 -102.1(8) . . . . ?
C1 C2 B2 B5 -3.5(9) . . . . ?
C1 C2 B2 B6 37.2(7) . . . . ?
C1 C2 B2 B10 -65.6(9) . . . . ?
C1 C2 B3 B1 -38.3(7) . . . . ?
C1 C2 B3 B2 102.4(8) . . . . ?
C1 C2 B3 B9 4.2(9) . . . . ?
C1 C2 B3 B10 65.7(9) . . . . ?
C1 C2 B6 B2 -138.2(7) . . . . ?
C1 C2 B6 B5 -98.3(7) . . . . ?
C1 C2 B6 B7 -37.1(6) . . . . ?
C1 B1 B3 C2 37.9(6) . . . . ?
C1 B1 B3 B2 3.9(9) . . . . ?
C1 B1 B3 B9 -96.3(8) . . . . ?
C1 B1 B3 B10 -59.3(9) . . . . ?
C1 B1 B4 B7 34.8(6) . . . . ?
C1 B1 B4 B8 95.9(8) . . . . ?
C1 B1 B4 B9 132.7(7) . . . . ?
C1 B1 B9 B3 100.8(8) . . . . ?
C1 B1 B9 B4 -40.0(7) . . . . ?
C1 B1 B9 B8 -2.9(10) . . . . ?
C1 B1 B9 B10 62.9(10) . . . . ?
C1 B4 B7 B5 100.4(8) . . . . ?
C1 B4 B7 B6 35.0(7) . . . . ?
C1 B4 B7 B8 137.8(9) . . . . ?
C1 B4 B8 B5 1.6(11) . . . . ?
C1 B4 B8 B7 -35.7(7) . . . . ?
C1 B4 B8 B9 101.7(8) . . . . ?
C1 B4 B8 B10 65.0(9) . . . . ?
C1 B4 B9 B1 42.0(7) . . . . ?
C1 B4 B9 B3 7.9(9) . . . . ?
C1 B4 B9 B8 -96.2(8) . . . . ?
C1 B4 B9 B10 -57.1(9) . . . . ?
C1 B6 B7 B4 -33.7(6) . . . . ?
C1 B6 B7 B5 -135.1(8) . . . . ?
C1 B6 B7 B8 -95.9(8) . . . . ?
C1 B7 B8 B4 35.6(7) . . . . ?
C1 B7 B8 B5 -102.7(8) . . . . ?
C1 B7 B8 B9 -3.9(10) . . . . ?
C1 B7 B8 B10 -66.1(9) . . . . ?
C2 C1 B1 B3 -37.0(6) . . . . ?
C2 C1 B1 B4 -138.5(7) . . . . ?
C2 C1 B1 B9 -97.7(7) . . . . ?
C2 C1 B4 B1 37.4(7) . . . . ?
C2 C1 B4 B7 -102.3(7) . . . . ?
C2 C1 B4 B8 -66.4(9) . . . . ?
C2 C1 B4 B9 -5.5(9) . . . . ?
C2 C1 B6 B2 36.4(6) . . . . ?
C2 C1 B6 B5 99.5(8) . . . . ?
C2 C1 B6 B7 138.0(7) . . . . ?
C2 C1 B7 B4 103.0(8) . . . . ?
C2 C1 B7 B5 3.3(9) . . . . ?
C2 C1 B7 B6 -37.7(7) . . . . ?
C2 C1 B7 B8 66.6(8) . . . . ?
C2 B1 B3 B2 -34.1(7) . . . . ?
C2 B1 B3 B9 -134.2(8) . . . . ?
C2 B1 B3 B10 -97.2(8) . . . . ?
C2 B1 B4 C1 -37.0(6) . . . . ?
C2 B1 B4 B7 -2.2(9) . . . . ?
C2 B1 B4 B8 59.0(9) . . . . ?
C2 B1 B4 B9 95.7(7) . . . . ?
C2 B1 B9 B3 38.7(7) . . . . ?
C2 B1 B9 B4 -102.1(8) . . . . ?
C2 B1 B9 B8 -65.0(9) . . . . ?
C2 B1 B9 B10 0.8(10) . . . . ?
C2 B2 B3 B1 35.5(7) . . . . ?
C2 B2 B3 B9 101.8(8) . . . . ?
C2 B2 B3 B10 138.1(9) . . . . ?
C2 B2 B5 B6 40.5(7) . . . . ?
C2 B2 B5 B7 5.5(10) . . . . ?
C2 B2 B5 B8 -58.5(9) . . . . ?
C2 B2 B5 B10 -97.9(8) . . . . ?
C2 B2 B6 C1 -37.5(7) . . . . ?
C2 B2 B6 B5 -134.7(7) . . . . ?
C2 B2 B6 B7 -99.8(8) . . . . ?
C2 B2 B10 B3 -35.8(7) . . . . ?
C2 B2 B10 B5 101.4(8) . . . . ?
C2 B2 B10 B8 63.8(9) . . . . ?
C2 B2 B10 B9 1.6(11) . . . . ?
C2 B3 B9 B1 -41.3(7) . . . . ?
C2 B3 B9 B4 -7.4(9) . . . . ?
C2 B3 B9 B8 56.3(9) . . . . ?
C2 B3 B9 B10 97.1(8) . . . . ?
C2 B3 B10 B2 35.6(7) . . . . ?
C2 B3 B10 B5 -2.8(10) . . . . ?
C2 B3 B10 B8 -64.7(9) . . . . ?
C2 B3 B10 B9 -102.7(8) . . . . ?
C2 B6 B7 C1 37.8(7) . . . . ?
C2 B6 B7 B4 4.1(9) . . . . ?
C2 B6 B7 B5 -97.2(8) . . . . ?
C2 B6 B7 B8 -58.1(9) . . . . ?
C2A C5 C48 Ti1 121.9(14) . . . . ?
C2A C5 C48 C1A 2(6) . . . . ?
C2A C5 C48 C47 -174.1(19) . . . . ?
C2A C5 C49 Ti1 -128(4) . . . . ?
C2A C5 C49 C50 165(4) . . . . ?
C2A C5 C49 C53 -6(5) . . . . ?
C5 C49 C50 Ti1 65.5(17) . . . . ?
C5 C49 C50 C47 3(3) . . . . ?
C5 C49 C50 C54 -175.3(18) . . . . ?
C48 C5 C49 Ti1 64.5(16) . . . . ?
C48 C5 C49 C50 -2(3) . . . . ?
C48 C5 C49 C53 -173(2) . . . . ?
C48 C47 C50 Ti1 -66.5(18) . . . . ?
C48 C47 C50 C49 -3(3) . . . . ?
C48 C47 C50 C54 173(4) . . . . ?
C49 C5 C48 Ti1 -64.2(16) . . . . ?
C49 C5 C48 C1A 176(5) . . . . ?
C49 C5 C48 C47 0(3) . . . . ?
C50 C47 C48 Ti1 66.6(18) . . . . ?
C50 C47 C48 C1A -176.5(19) . . . . ?
C50 C47 C48 C5 2(3) . . . . ?
C52 C47 C48 Ti1 -122(2) . . . . ?
C52 C47 C48 C1A -5(3) . . . . ?
C52 C47 C48 C5 173.7(19) . . . . ?
C52 C47 C50 Ti1 122(2) . . . . ?
C52 C47 C50 C49 -174(2) . . . . ?
C52 C47 C50 C54 1(6) . . . . ?
C53 C49 C50 Ti1 -132(4) . . . . ?
C53 C49 C50 C47 166(4) . . . . ?
C53 C49 C50 C54 -13(5) . . . . ?
B1 C1 C2 S7 -108.0(7) . . . . ?
B1 C1 C2 B2 107.9(7) . . . . ?
B1 C1 C2 B3 38.8(6) . . . . ?
B1 C1 C2 B6 145.9(7) . . . . ?
B1 C1 B4 B7 -139.7(8) . . . . ?
B1 C1 B4 B8 -103.7(8) . . . . ?
B1 C1 B4 B9 -42.9(7) . . . . ?
B1 C1 B6 C2 -31.5(6) . . . . ?
B1 C1 B6 B2 4.9(9) . . . . ?
B1 C1 B6 B5 68.0(9) . . . . ?
B1 C1 B6 B7 106.5(8) . . . . ?
B1 C1 B7 B4 38.4(8) . . . . ?
B1 C1 B7 B5 -61.3(10) . . . . ?
B1 C1 B7 B6 -102.3(9) . . . . ?
B1 C1 B7 B8 2.0(10) . . . . ?
B1 C2 B2 B3 -37.6(8) . . . . ?
B1 C2 B2 B5 61.0(10) . . . . ?
B1 C2 B2 B6 101.7(9) . . . . ?
B1 C2 B2 B10 -1.1(11) . . . . ?
B1 C2 B3 B2 140.6(8) . . . . ?
B1 C2 B3 B9 42.4(7) . . . . ?
B1 C2 B3 B10 104.0(8) . . . . ?
B1 C2 B6 C1 31.3(6) . . . . ?
B1 C2 B6 B2 -106.8(8) . . . . ?
B1 C2 B6 B5 -66.9(9) . . . . ?
B1 C2 B6 B7 -5.7(9) . . . . ?
B1 B3 B9 B4 33.9(7) . . . . ?
B1 B3 B9 B8 97.6(8) . . . . ?
B1 B3 B9 B10 138.4(8) . . . . ?
B1 B3 B10 B2 99.5(8) . . . . ?
B1 B3 B10 B5 61.1(9) . . . . ?
B1 B3 B10 B8 -0.9(9) . . . . ?
B1 B3 B10 B9 -38.9(7) . . . . ?
B1 B4 B7 C1 -36.1(7) . . . . ?
B1 B4 B7 B5 64.2(8) . . . . ?
B1 B4 B7 B6 -1.1(9) . . . . ?
B1 B4 B7 B8 101.6(8) . . . . ?
B1 B4 B8 B5 -61.7(10) . . . . ?
B1 B4 B8 B7 -98.9(8) . . . . ?
B1 B4 B8 B9 38.4(7) . . . . ?
B1 B4 B8 B10 1.7(10) . . . . ?
B1 B4 B9 B3 -34.1(7) . . . . ?
B1 B4 B9 B8 -138.3(8) . . . . ?
B1 B4 B9 B10 -99.2(8) . . . . ?
B1 B9 B10 B2 -1.6(11) . . . . ?
B1 B9 B10 B3 36.5(7) . . . . ?
B1 B9 B10 B5 -65.2(9) . . . . ?
B1 B9 B10 B8 -99.7(8) . . . . ?
B2 C2 B1 C1 -98.0(8) . . . . ?
B2 C2 B1 B3 39.1(8) . . . . ?
B2 C2 B1 B4 -61.9(10) . . . . ?
B2 C2 B1 B9 0.2(11) . . . . ?
B2 C2 B3 B1 -140.6(8) . . . . ?
B2 C2 B3 B9 -98.2(8) . . . . ?
B2 C2 B3 B10 -36.6(7) . . . . ?
B2 C2 B6 C1 138.2(7) . . . . ?
B2 C2 B6 B5 39.9(7) . . . . ?
B2 C2 B6 B7 101.1(8) . . . . ?
B2 B3 B9 B1 -101.7(8) . . . . ?
B2 B3 B9 B4 -67.8(8) . . . . ?
B2 B3 B9 B8 -4.1(9) . . . . ?
B2 B3 B9 B10 36.7(7) . . . . ?
B2 B3 B10 B5 -38.4(7) . . . . ?
B2 B3 B10 B8 -100.4(8) . . . . ?
B2 B3 B10 B9 -138.4(8) . . . . ?
B2 B5 B6 C1 -101.8(8) . . . . ?
B2 B5 B6 C2 -38.8(7) . . . . ?
B2 B5 B6 B7 -140.5(8) . . . . ?
B2 B5 B7 C1 -5.4(9) . . . . ?
B2 B5 B7 B4 -65.5(8) . . . . ?
B2 B5 B7 B6 34.6(7) . . . . ?
B2 B5 B7 B8 -102.2(8) . . . . ?
B2 B5 B8 B4 60.6(10) . . . . ?
B2 B5 B8 B7 99.8(8) . . . . ?
B2 B5 B8 B9 -4.5(9) . . . . ?
B2 B5 B8 B10 -38.9(7) . . . . ?
B2 B5 B10 B3 39.0(7) . . . . ?
B2 B5 B10 B8 136.9(7) . . . . ?
B2 B5 B10 B9 102.3(7) . . . . ?
B2 B6 B7 C1 99.3(8) . . . . ?
B2 B6 B7 B4 65.6(9) . . . . ?
B2 B6 B7 B5 -35.7(7) . . . . ?
B2 B6 B7 B8 3.5(10) . . . . ?
B3 C2 B1 C1 -137.1(7) . . . . ?
B3 C2 B1 B4 -101.0(8) . . . . ?
B3 C2 B1 B9 -38.9(7) . . . . ?
B3 C2 B2 B5 98.6(8) . . . . ?
B3 C2 B2 B6 139.3(8) . . . . ?
B3 C2 B2 B10 36.4(8) . . . . ?
B3 C2 B6 C1 98.0(8) . . . . ?
B3 C2 B6 B2 -40.2(8) . . . . ?
B3 C2 B6 B5 -0.3(10) . . . . ?
B3 C2 B6 B7 60.9(10) . . . . ?
B3 B1 B4 C1 -98.2(8) . . . . ?
B3 B1 B4 B7 -63.5(9) . . . . ?
B3 B1 B4 B8 -2.3(10) . . . . ?
B3 B1 B4 B9 34.5(7) . . . . ?
B3 B1 B9 B4 -140.8(8) . . . . ?
B3 B1 B9 B8 -103.8(8) . . . . ?
B3 B1 B9 B10 -37.9(8) . . . . ?
B3 B2 B5 B6 101.0(8) . . . . ?
B3 B2 B5 B7 66.0(8) . . . . ?
B3 B2 B5 B8 2.0(9) . . . . ?
B3 B2 B5 B10 -37.4(7) . . . . ?
B3 B2 B6 C1 -2.3(9) . . . . ?
B3 B2 B6 C2 35.2(6) . . . . ?
B3 B2 B6 B5 -99.4(8) . . . . ?
B3 B2 B6 B7 -64.6(9) . . . . ?
B3 B2 B10 B5 137.2(8) . . . . ?
B3 B2 B10 B8 99.6(8) . . . . ?
B3 B2 B10 B9 37.4(8) . . . . ?
B3 B9 B10 B2 -38.1(8) . . . . ?
B3 B9 B10 B5 -101.7(8) . . . . ?
B3 B9 B10 B8 -136.3(7) . . . . ?
B4 C1 C2 S7 -145.8(6) . . . . ?
B4 C1 C2 B1 -37.9(7) . . . . ?
B4 C1 C2 B2 70.0(8) . . . . ?
B4 C1 C2 B3 1.0(9) . . . . ?
B4 C1 C2 B6 108.0(7) . . . . ?
B4 C1 B1 C2 138.5(7) . . . . ?
B4 C1 B1 B3 101.5(7) . . . . ?
B4 C1 B1 B9 40.8(7) . . . . ?
B4 C1 B6 C2 -98.6(8) . . . . ?
B4 C1 B6 B2 -62.2(10) . . . . ?
B4 C1 B6 B5 1.0(11) . . . . ?
B4 C1 B6 B7 39.4(8) . . . . ?
B4 C1 B7 B5 -99.7(8) . . . . ?
B4 C1 B7 B6 -140.7(8) . . . . ?
B4 C1 B7 B8 -36.4(7) . . . . ?
B4 B1 B3 C2 99.1(8) . . . . ?
B4 B1 B3 B2 65.1(9) . . . . ?
B4 B1 B3 B9 -35.0(7) . . . . ?
B4 B1 B3 B10 1.9(10) . . . . ?
B4 B1 B9 B3 140.8(8) . . . . ?
B4 B1 B9 B8 37.1(7) . . . . ?
B4 B1 B9 B10 103.0(9) . . . . ?
B4 B7 B8 B5 -138.3(8) . . . . ?
B4 B7 B8 B9 -39.5(8) . . . . ?
B4 B7 B8 B10 -101.7(8) . . . . ?
B4 B8 B9 B1 -36.0(7) . . . . ?
B4 B8 B9 B3 -97.8(8) . . . . ?
B4 B8 B9 B10 -138.2(7) . . . . ?
B4 B8 B10 B2 -64.8(9) . . . . ?
B4 B8 B10 B3 -0.5(9) . . . . ?
B4 B8 B10 B5 -103.0(7) . . . . ?
B4 B8 B10 B9 37.9(7) . . . . ?
B4 B9 B10 B2 60.1(10) . . . . ?
B4 B9 B10 B3 98.2(8) . . . . ?
B4 B9 B10 B5 -3.6(9) . . . . ?
B4 B9 B10 B8 -38.1(7) . . . . ?
B5 B2 B3 C2 -100.6(8) . . . . ?
B5 B2 B3 B1 -65.1(8) . . . . ?
B5 B2 B3 B9 1.3(9) . . . . ?
B5 B2 B3 B10 37.6(7) . . . . ?
B5 B2 B6 C1 97.2(7) . . . . ?
B5 B2 B6 C2 134.7(7) . . . . ?
B5 B2 B6 B7 34.9(7) . . . . ?
B5 B2 B10 B3 -137.2(8) . . . . ?
B5 B2 B10 B8 -37.6(7) . . . . ?
B5 B2 B10 B9 -99.8(9) . . . . ?
B5 B6 B7 C1 135.1(8) . . . . ?
B5 B6 B7 B4 101.3(8) . . . . ?
B5 B6 B7 B8 39.2(7) . . . . ?
B5 B7 B8 B4 138.3(8) . . . . ?
B5 B7 B8 B9 98.8(9) . . . . ?
B5 B7 B8 B10 36.6(7) . . . . ?
B5 B8 B9 B1 67.2(9) . . . . ?
B5 B8 B9 B3 5.4(9) . . . . ?
B5 B8 B9 B4 103.2(7) . . . . ?
B5 B8 B9 B10 -34.9(7) . . . . ?
B5 B8 B10 B2 38.2(7) . . . . ?
B5 B8 B10 B3 102.4(7) . . . . ?
B5 B8 B10 B9 140.9(7) . . . . ?
B6 C1 C2 S7 106.2(7) . . . . ?
B6 C1 C2 B1 -145.9(7) . . . . ?
B6 C1 C2 B2 -38.0(7) . . . . ?
B6 C1 C2 B3 -107.0(7) . . . . ?
B6 C1 B1 C2 31.5(6) . . . . ?
B6 C1 B1 B3 -5.5(9) . . . . ?
B6 C1 B1 B4 -107.0(8) . . . . ?
B6 C1 B1 B9 -66.2(9) . . . . ?
B6 C1 B4 B1 102.1(9) . . . . ?
B6 C1 B4 B7 -37.6(8) . . . . ?
B6 C1 B4 B8 -1.6(11) . . . . ?
B6 C1 B4 B9 59.3(10) . . . . ?
B6 C1 B7 B4 140.7(8) . . . . ?
B6 C1 B7 B5 41.0(7) . . . . ?
B6 C1 B7 B8 104.2(8) . . . . ?
B6 C2 B1 C1 -31.2(6) . . . . ?
B6 C2 B1 B3 106.0(8) . . . . ?
B6 C2 B1 B4 5.0(9) . . . . ?
B6 C2 B1 B9 67.1(9) . . . . ?
B6 C2 B2 B3 -139.3(8) . . . . ?
B6 C2 B2 B5 -40.7(7) . . . . ?
B6 C2 B2 B10 -102.9(8) . . . . ?
B6 C2 B3 B1 -102.1(9) . . . . ?
B6 C2 B3 B2 38.5(8) . . . . ?
B6 C2 B3 B9 -59.6(10) . . . . ?
B6 C2 B3 B10 1.9(10) . . . . ?
B6 B2 B3 C2 -36.5(7) . . . . ?
B6 B2 B3 B1 -1.0(9) . . . . ?
B6 B2 B3 B9 65.3(8) . . . . ?
B6 B2 B3 B10 101.6(8) . . . . ?
B6 B2 B5 B7 -35.0(7) . . . . ?
B6 B2 B5 B8 -99.0(8) . . . . ?
B6 B2 B5 B10 -138.4(8) . . . . ?
B6 B2 B10 B3 -99.4(8) . . . . ?
B6 B2 B10 B5 37.8(7) . . . . ?
B6 B2 B10 B8 0.2(9) . . . . ?
B6 B2 B10 B9 -62.0(10) . . . . ?
B6 B5 B7 C1 -40.0(7) . . . . ?
B6 B5 B7 B4 -100.2(8) . . . . ?
B6 B5 B7 B8 -136.8(8) . . . . ?
B6 B5 B8 B4 -1.1(11) . . . . ?
B6 B5 B8 B7 38.1(8) . . . . ?
B6 B5 B8 B9 -66.2(10) . . . . ?
B6 B5 B8 B10 -100.7(8) . . . . ?
B6 B5 B10 B2 -36.3(7) . . . . ?
B6 B5 B10 B3 2.7(10) . . . . ?
B6 B5 B10 B8 100.5(8) . . . . ?
B6 B5 B10 B9 66.0(9) . . . . ?
B6 B7 B8 B4 98.4(8) . . . . ?
B6 B7 B8 B5 -39.9(7) . . . . ?
B6 B7 B8 B9 58.9(10) . . . . ?
B6 B7 B8 B10 -3.3(10) . . . . ?
B7 C1 C2 S7 144.3(6) . . . . ?
B7 C1 C2 B1 -107.7(7) . . . . ?
B7 C1 C2 B2 0.1(9) . . . . ?
B7 C1 C2 B3 -68.9(8) . . . . ?
B7 C1 C2 B6 38.1(7) . . . . ?
B7 C1 B1 C2 98.2(8) . . . . ?
B7 C1 B1 B3 61.3(9) . . . . ?
B7 C1 B1 B4 -40.2(8) . . . . ?
B7 C1 B1 B9 0.6(10) . . . . ?
B7 C1 B4 B1 139.7(8) . . . . ?
B7 C1 B4 B8 36.0(7) . . . . ?
B7 C1 B4 B9 96.8(8) . . . . ?
B7 C1 B6 C2 -138.0(7) . . . . ?
B7 C1 B6 B2 -101.6(8) . . . . ?
B7 C1 B6 B5 -38.5(7) . . . . ?
B7 B4 B8 B5 37.3(8) . . . . ?
B7 B4 B8 B9 137.4(8) . . . . ?
B7 B4 B8 B10 100.7(8) . . . . ?
B7 B4 B9 B1 101.9(7) . . . . ?
B7 B4 B9 B3 67.7(8) . . . . ?
B7 B4 B9 B8 -36.4(6) . . . . ?
B7 B4 B9 B10 2.7(9) . . . . ?
B7 B5 B6 C1 38.7(7) . . . . ?
B7 B5 B6 C2 101.7(8) . . . . ?
B7 B5 B6 B2 140.5(8) . . . . ?
B7 B5 B8 B4 -39.1(8) . . . . ?
B7 B5 B8 B9 -104.3(8) . . . . ?
B7 B5 B8 B10 -138.7(7) . . . . ?
B7 B5 B10 B2 -99.3(8) . . . . ?
B7 B5 B10 B3 -60.2(10) . . . . ?
B7 B5 B10 B8 37.6(7) . . . . ?
B7 B5 B10 B9 3.1(9) . . . . ?
B7 B8 B9 B1 4.4(10) . . . . ?
B7 B8 B9 B3 -57.4(10) . . . . ?
B7 B8 B9 B4 40.4(7) . . . . ?
B7 B8 B9 B10 -97.7(8) . . . . ?
B7 B8 B10 B2 1.9(9) . . . . ?
B7 B8 B10 B3 66.2(9) . . . . ?
B7 B8 B10 B5 -36.3(7) . . . . ?
B7 B8 B10 B9 104.6(7) . . . . ?
B8 B4 B7 C1 -137.8(9) . . . . ?
B8 B4 B7 B5 -37.4(7) . . . . ?
B8 B4 B7 B6 -102.8(8) . . . . ?
B8 B4 B9 B1 138.3(8) . . . . ?
B8 B4 B9 B3 104.2(8) . . . . ?
B8 B4 B9 B10 39.1(7) . . . . ?
B8 B5 B6 C1 0.1(11) . . . . ?
B8 B5 B6 C2 63.2(10) . . . . ?
B8 B5 B6 B2 101.9(9) . . . . ?
B8 B5 B6 B7 -38.6(8) . . . . ?
B8 B5 B7 C1 96.8(8) . . . . ?
B8 B5 B7 B4 36.6(7) . . . . ?
B8 B5 B7 B6 136.8(8) . . . . ?
B8 B5 B10 B2 -136.9(7) . . . . ?
B8 B5 B10 B3 -97.9(8) . . . . ?
B8 B5 B10 B9 -34.5(7) . . . . ?
B8 B9 B10 B2 98.2(8) . . . . ?
B8 B9 B10 B3 136.3(7) . . . . ?
B8 B9 B10 B5 34.5(7) . . . . ?
B9 B1 B3 C2 134.2(8) . . . . ?
B9 B1 B3 B2 100.1(8) . . . . ?
B9 B1 B3 B10 37.0(7) . . . . ?
B9 B1 B4 C1 -132.7(7) . . . . ?
B9 B1 B4 B7 -98.0(7) . . . . ?
B9 B1 B4 B8 -36.8(7) . . . . ?
B9 B3 B10 B2 138.4(8) . . . . ?
B9 B3 B10 B5 100.0(9) . . . . ?
B9 B3 B10 B8 38.0(7) . . . . ?
B9 B4 B7 C1 -101.1(8) . . . . ?
B9 B4 B7 B5 -0.8(9) . . . . ?
B9 B4 B7 B6 -66.1(8) . . . . ?
B9 B4 B7 B8 36.6(7) . . . . ?
B9 B4 B8 B5 -100.1(9) . . . . ?
B9 B4 B8 B7 -137.4(8) . . . . ?
B9 B4 B8 B10 -36.7(7) . . . . ?
B9 B8 B10 B2 -102.7(7) . . . . ?
B9 B8 B10 B3 -38.5(7) . . . . ?
B9 B8 B10 B5 -140.9(7) . . . . ?
B10 B2 B3 C2 -138.1(9) . . . . ?
B10 B2 B3 B1 -102.6(8) . . . . ?
B10 B2 B3 B9 -36.3(7) . . . . ?
B10 B2 B5 B6 138.4(8) . . . . ?
B10 B2 B5 B7 103.4(8) . . . . ?
B10 B2 B5 B8 39.4(7) . . . . ?
B10 B2 B6 C1 60.1(9) . . . . ?
B10 B2 B6 C2 97.6(8) . . . . ?
B10 B2 B6 B5 -37.1(7) . . . . ?
B10 B2 B6 B7 -2.2(10) . . . . ?
B10 B3 B9 B1 -138.4(8) . . . . ?
B10 B3 B9 B4 -104.5(8) . . . . ?
B10 B3 B9 B8 -40.8(7) . . . . ?
B10 B5 B6 C1 -64.5(9) . . . . ?
B10 B5 B6 C2 -1.5(10) . . . . ?
B10 B5 B6 B2 37.3(7) . . . . ?
B10 B5 B6 B7 -103.2(8) . . . . ?
B10 B5 B7 C1 58.8(9) . . . . ?
B10 B5 B7 B4 -1.4(9) . . . . ?
B10 B5 B7 B6 98.8(8) . . . . ?
B10 B5 B7 B8 -38.0(7) . . . . ?
B10 B5 B8 B4 99.6(8) . . . . ?
B10 B5 B8 B7 138.7(7) . . . . ?
B10 B5 B8 B9 34.4(7) . . . . ?
B10 B8 B9 B1 102.1(8) . . . . ?
B10 B8 B9 B3 40.3(7) . . . . ?
B10 B8 B9 B4 138.2(7) . . . . ?
S9 C3 C4 S10 6(2) . . . . ?
C7 C8 C45 Ti1 66.7(14) . . . . ?
C7 C8 C45 C6 -166(3) . . . . ?
C7 C8 C45 C9 2(2) . . . . ?
C8 C7 C10 Ti1 -61.7(15) . . . . ?
C8 C7 C10 C9 7(3) . . . . ?
C8 C7 C10 C14 174.1(15) . . . . ?
C10 C7 C8 Ti1 60.6(15) . . . . ?
C10 C7 C8 C11 -179(3) . . . . ?
C10 C7 C8 C45 -6(2) . . . . ?
C10 C9 C45 Ti1 -61.8(15) . . . . ?
C10 C9 C45 C6 176.0(17) . . . . ?
C10 C9 C45 C8 2(2) . . . . ?
C11 C8 C45 Ti1 -116.7(12) . . . . ?
C11 C8 C45 C6 10(4) . . . . ?
C11 C8 C45 C9 178.6(17) . . . . ?
C12 C7 C8 Ti1 -124.6(18) . . . . ?
C12 C7 C8 C11 -4(5) . . . . ?
C12 C7 C8 C45 169.1(18) . . . . ?
C12 C7 C10 Ti1 123.6(19) . . . . ?
C12 C7 C10 C9 -167.5(18) . . . . ?
C12 C7 C10 C14 -1(2) . . . . ?
C13 C9 C10 Ti1 -120.5(13) . . . . ?
C13 C9 C10 C7 170.1(16) . . . . ?
C13 C9 C10 C14 15(4) . . . . ?
C13 C9 C45 Ti1 126(4) . . . . ?
C13 C9 C45 C6 4(4) . . . . ?
C13 C9 C45 C8 -170(3) . . . . ?
C45 C9 C10 Ti1 63.4(15) . . . . ?
C45 C9 C10 C7 -6(2) . . . . ?
C45 C9 C10 C14 -161(3) . . . . ?
C35 C72 C78 Ti2 66.0(12) . . . . ?
C35 C72 C78 C42 -168(3) . . . . ?
C35 C72 C78 C77 -2(3) . . . . ?
C36 C35 C72 Ti2 -124.0(15) . . . . ?
C36 C35 C72 C41 -1(3) . . . . ?
C36 C35 C72 C78 170.9(19) . . . . ?
C36 C35 C80 Ti2 128(2) . . . . ?
C36 C35 C80 C43 5(3) . . . . ?
C36 C35 C80 C77 -167.2(19) . . . . ?
C41 C72 C78 Ti2 -121.6(18) . . . . ?
C41 C72 C78 C42 4(4) . . . . ?
C41 C72 C78 C77 170.7(18) . . . . ?
C44 C77 C78 Ti2 123(2) . . . . ?
C44 C77 C78 C42 -1(4) . . . . ?
C44 C77 C78 C72 -170.4(19) . . . . ?
C44 C77 C80 Ti2 -122.4(13) . . . . ?
C44 C77 C80 C35 173.4(14) . . . . ?
C44 C77 C80 C43 3(3) . . . . ?
C72 C35 C80 Ti2 -65.0(11) . . . . ?
C72 C35 C80 C43 171.8(15) . . . . ?
C72 C35 C80 C77 -0.5(18) . . . . ?
C78 C77 C80 Ti2 63.6(16) . . . . ?
C78 C77 C80 C35 -1(2) . . . . ?
C78 C77 C80 C43 -171(2) . . . . ?
C80 C35 C72 Ti2 66.5(11) . . . . ?
C80 C35 C72 C41 -170.6(18) . . . . ?
C80 C35 C72 C78 1(2) . . . . ?
C80 C77 C78 Ti2 -65.5(13) . . . . ?
C80 C77 C78 C42 170.8(18) . . . . ?
C80 C77 C78 C72 1(3) . . . . ?
C37 C38 C75 Ti2 -64.2(13) . . . . ?
C37 C38 C75 C76 173.3(16) . . . . ?
C37 C38 C75 C79 -1.6(18) . . . . ?
C37 C40 C79 Ti2 67.4(12) . . . . ?
C37 C40 C79 C75 0.1(16) . . . . ?
C37 C40 C79 C83 -170.9(17) . . . . ?
C38 C37 C40 Ti2 65.8(14) . . . . ?
C38 C37 C40 C79 -1(2) . . . . ?
C38 C37 C40 C84 -172.3(17) . . . . ?
C38 C75 C79 Ti2 -64.1(9) . . . . ?
C38 C75 C79 C40 1.0(14) . . . . ?
C38 C75 C79 C83 173.8(12) . . . . ?
C40 C37 C38 Ti2 -63.6(14) . . . . ?
C40 C37 C38 C75 2(2) . . . . ?
C40 C37 C38 C81 168.5(15) . . . . ?
C76 C75 C79 Ti2 121.2(13) . . . . ?
C76 C75 C79 C40 -173.8(13) . . . . ?
C76 C75 C79 C83 -1.0(19) . . . . ?
C81 C38 C75 Ti2 128.3(15) . . . . ?
C81 C38 C75 C76 6(2) . . . . ?
C81 C38 C75 C79 -169.1(14) . . . . ?
C82 C37 C38 Ti2 124(2) . . . . ?
C82 C37 C38 C75 -170.8(19) . . . . ?
C82 C37 C38 C81 -4(4) . . . . ?
C82 C37 C40 Ti2 -120.8(19) . . . . ?
C82 C37 C40 C79 172.4(15) . . . . ?
C82 C37 C40 C84 1(3) . . . . ?
C84 C40 C79 Ti2 -119.2(11) . . . . ?
C84 C40 C79 C75 173.4(11) . . . . ?
C84 C40 C79 C83 2(2) . . . . ?
C27 C28 C65 Ti5 61(3) . . . . ?
C27 C28 C65 C66 174(3) . . . . ?
C27 C28 C65 C69 0(5) . . . . ?
C28 C27 C70 Ti5 -72(3) . . . . ?
C28 C27 C70 C69 -10(4) . . . . ?
C28 C27 C70 C74 163(3) . . . . ?
C28 C65 C69 Ti5 65(3) . . . . ?
C28 C65 C69 C70 -6(4) . . . . ?
C28 C65 C69 C73 -170(3) . . . . ?
C31 C28 C65 Ti5 -105(7) . . . . ?
C31 C28 C65 C66 7(9) . . . . ?
C31 C28 C65 C69 -167(6) . . . . ?
C32 C27 C28 Ti5 -130(7) . . . . ?
C32 C27 C28 C31 -25(10) . . . . ?
C32 C27 C28 C65 166(7) . . . . ?
C32 C27 C70 Ti5 121(4) . . . . ?
C32 C27 C70 C69 -178(4) . . . . ?
C32 C27 C70 C74 -5(5) . . . . ?
C65 C69 C70 Ti5 69(2) . . . . ?
C65 C69 C70 C27 9(3) . . . . ?
C65 C69 C70 C74 -165(2) . . . . ?
C66 C65 C69 Ti5 -109(3) . . . . ?
C66 C65 C69 C70 -180(2) . . . . ?
C66 C65 C69 C73 16(4) . . . . ?
C70 C27 C28 Ti5 70(3) . . . . ?
C70 C27 C28 C31 175(4) . . . . ?
C70 C27 C28 C65 6(5) . . . . ?
C73 C69 C70 Ti5 -128(3) . . . . ?
C73 C69 C70 C27 171(3) . . . . ?
C73 C69 C70 C74 -2(4) . . . . ?
C25 C29 C30 Ti5 62.9(10) . . . . ?
C25 C29 C30 C34 -173.7(12) . . . . ?
C25 C29 C30 C68 -4.1(16) . . . . ?
C25 C39 C68 Ti5 -68.5(19) . . . . ?
C25 C39 C68 C30 -5(3) . . . . ?
C25 C39 C68 C67 177(2) . . . . ?
C26 C25 C29 Ti5 -128.5(14) . . . . ?
C26 C25 C29 C30 170.5(13) . . . . ?
C26 C25 C29 C33 -6(2) . . . . ?
C26 C25 C39 Ti5 124.6(15) . . . . ?
C26 C25 C39 C68 -166.6(17) . . . . ?
C26 C25 C39 C71 -8(4) . . . . ?
C29 C25 C39 Ti5 -65.7(11) . . . . ?
C29 C25 C39 C68 3(3) . . . . ?
C29 C25 C39 C71 162(2) . . . . ?
C29 C30 C68 Ti5 67.5(10) . . . . ?
C29 C30 C68 C39 6(2) . . . . ?
C29 C30 C68 C67 -177(3) . . . . ?
C33 C29 C30 Ti5 -121.3(14) . . . . ?
C33 C29 C30 C34 2(2) . . . . ?
C33 C29 C30 C68 171.7(14) . . . . ?
C34 C30 C68 Ti5 -122.3(11) . . . . ?
C34 C30 C68 C39 175.7(17) . . . . ?
C34 C30 C68 C67 -7(4) . . . . ?
C39 C25 C29 Ti5 61.7(15) . . . . ?
C39 C25 C29 C30 0.6(19) . . . . ?
C39 C25 C29 C33 -175.4(18) . . . . ?
C71 C39 C68 Ti5 134(3) . . . . ?
C71 C39 C68 C30 -163(3) . . . . ?
C71 C39 C68 C67 19(4) . . . . ?
C15 C59 C60 Ti3 63(2) . . . . ?
C15 C59 C60 C57 0(4) . . . . ?
C15 C59 C60 C64 -175(3) . . . . ?
C56 C15 C58 Ti3 126(3) . . . . ?
C56 C15 C58 C57 -169(4) . . . . ?
C56 C15 C58 C61 6(6) . . . . ?
C56 C15 C59 Ti3 -128(4) . . . . ?
C56 C15 C59 C60 167(3) . . . . ?
C56 C15 C59 C63 -3(5) . . . . ?
C58 C15 C59 Ti3 68(3) . . . . ?
C58 C15 C59 C60 3(4) . . . . ?
C58 C15 C59 C63 -167(3) . . . . ?
C58 C57 C60 Ti3 -67(3) . . . . ?
C58 C57 C60 C59 -3(5) . . . . ?
C58 C57 C60 C64 172(3) . . . . ?
C59 C15 C58 Ti3 -70(3) . . . . ?
C59 C15 C58 C57 -4(5) . . . . ?
C59 C15 C58 C61 171(3) . . . . ?
C60 C57 C58 Ti3 69(3) . . . . ?
C60 C57 C58 C15 4(5) . . . . ?
C60 C57 C58 C61 -171(3) . . . . ?
C62 C57 C58 Ti3 -125(4) . . . . ?
C62 C57 C58 C15 171(4) . . . . ?
C62 C57 C58 C61 -4(7) . . . . ?
C62 C57 C60 Ti3 126(4) . . . . ?
C62 C57 C60 C59 -169(4) . . . . ?
C62 C57 C60 C64 6(7) . . . . ?
C63 C59 C60 Ti3 -129(4) . . . . ?
C63 C59 C60 C57 168(4) . . . . ?
C63 C59 C60 C64 -7(6) . . . . ?
C17 C18 C55 Ti3 63.6(12) . . . . ?
C17 C18 C55 C16 -168.8(17) . . . . ?
C17 C18 C55 C19 0(2) . . . . ?
C18 C17 C20 Ti3 -65.4(12) . . . . ?
C18 C17 C20 C19 0.8(19) . . . . ?
C18 C17 C20 C24 171.6(14) . . . . ?
C20 C17 C18 Ti3 64.1(12) . . . . ?
C20 C17 C18 C21 -170.3(13) . . . . ?
C20 C17 C18 C55 0(2) . . . . ?
C20 C19 C55 Ti3 -63.6(11) . . . . ?
C20 C19 C55 C16 170.1(15) . . . . ?
C20 C19 C55 C18 0(2) . . . . ?
C21 C18 C55 Ti3 -126.0(13) . . . . ?
C21 C18 C55 C16 2(3) . . . . ?
C21 C18 C55 C19 170.4(13) . . . . ?
C22 C17 C18 Ti3 -121.2(18) . . . . ?
C22 C17 C18 C21 4(3) . . . . ?
C22 C17 C18 C55 174.2(17) . . . . ?
C22 C17 C20 Ti3 119.8(16) . . . . ?
C22 C17 C20 C19 -174.1(15) . . . . ?
C22 C17 C20 C24 -3(3) . . . . ?
C23 C19 C20 Ti3 -122.8(15) . . . . ?
C23 C19 C20 C17 171.5(15) . . . . ?
C23 C19 C20 C24 0(2) . . . . ?
C23 C19 C55 Ti3 124.1(15) . . . . ?
C23 C19 C55 C16 -2(3) . . . . ?
C23 C19 C55 C18 -171.9(14) . . . . ?
C55 C19 C20 Ti3 64.9(12) . . . . ?
C55 C19 C20 C17 -0.8(19) . . . . ?
C55 C19 C20 C24 -172.2(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.086 0.239 -0.232 269.7 86.9 ?
2 0.086 0.761 0.232 269.7 86.0 ?
3 0.414 0.261 0.268 269.7 86.9 ?
4 0.586 0.739 0.732 269.7 85.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ti6-standard-setting-bckp-olex2
_database_code_depnum_ccdc_archive 'CCDC 2403346'
loop_
_audit_author_name
_audit_author_address
'Monika Kucerakova'
;Institute of Physics
Czech Republic
;
_audit_update_record             
;
2025-05-15 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_audit_creation_date             2025-05-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C44 H80 B20 O2 S10 Ti6)'
_chemical_formula_sum            'C88 H160 B40 O4 S20 Ti12'
_chemical_formula_weight         2930.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.4680(8)
_cell_length_b                   24.0416(15)
_cell_length_c                   22.5360(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.988(2)
_cell_angle_gamma                90
_cell_volume                     7163.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    300
_cell_measurement_theta_max      23.1545
_cell_measurement_theta_min      2.3560
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.889
_exptl_absorpt_coefficient_mu    0.962
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_lustre     ?
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             3008
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1037
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            200485
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.027
_diffrn_ambient_temperature      300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker V8 Venture'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10579
_reflns_number_total             14644
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         14644
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.026
_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)+(0.0544P)²+7.0800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1256
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C6(H6A,H6B,H6C),
 C20(H20A,H20B,H20C), C30(H30A,H30B,H30C), C37(H37A,H37B,H37C), C19(H19A,H19B,
 H19C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C17(H17A,H17B,H17C), C10(H10A,
 H10B,H10C), C28(H28A,H28B,H28C), C36(H36A,H36B,H36C), C26(H26A,H26B,H26C),
 C39(H39A,H39B,H39C), C7(H7A,H7B,H7C), C38(H38A,H38B,H38C), C8(H8A,H8B,H8C),
 C40(H40A,H40B,H40C)
2.b Boron cage BH refined with riding coordinates:
 B2(H2), B14(H14), B12(H12), B15(H15), B19(H19), B13(H13), B7(H7), B1(H1),
 B4(H4), B11(H11), B16(H16), B9(H9), B17(H17), B18(H18), B3(H3), B6(H6), B5(H5),
  B10(H10), B20(H20), B8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Ti2 Ti 0.52299(4) 0.41689(3) 0.66797(3) 0.03637(14) Uani 1 1 d . . . . .
Ti6 Ti 0.57992(4) 0.29236(3) 0.75848(3) 0.03940(15) Uani 1 1 d . . . . .
Ti4 Ti 0.38014(4) 0.33754(3) 0.83158(3) 0.03620(14) Uani 1 1 d . . . . .
Ti1 Ti 0.59714(4) 0.42663(3) 0.83027(3) 0.03676(14) Uani 1 1 d . . . . .
Ti5 Ti 0.35056(4) 0.44833(2) 0.74903(3) 0.03460(14) Uani 1 1 d . . . . .
Ti3 Ti 0.34100(4) 0.33327(2) 0.68336(3) 0.03429(14) Uani 1 1 d . . . . .
S4 S 0.31376(7) 0.27966(5) 0.59199(4) 0.0506(2) Uani 1 1 d . . . . .
S7 S 0.43170(6) 0.43362(4) 0.85598(4) 0.03896(19) Uani 1 1 d . . . . .
S3 S 0.16257(7) 0.33074(5) 0.67155(4) 0.0517(2) Uani 1 1 d . . . . .
S5 S 0.40573(6) 0.26480(4) 0.75897(4) 0.0403(2) Uani 1 1 d . . . . .
S8 S 0.66170(6) 0.38330(4) 0.74824(4) 0.0396(2) Uani 1 1 d . . . . .
S2 S 0.23167(8) 0.48583(5) 0.66766(5) 0.0565(3) Uani 1 1 d . . . . .
S9 S 0.56693(6) 0.32957(4) 0.85706(4) 0.0403(2) Uani 1 1 d . . . . .
S10 S 0.51514(6) 0.48745(3) 0.74698(4) 0.03779(19) Uani 1 1 d . . . . .
S1 S 0.27058(7) 0.50959(4) 0.81012(4) 0.0496(2) Uani 1 1 d . . . . .
S6 S 0.50800(6) 0.31682(4) 0.65512(4) 0.0400(2) Uani 1 1 d . . . . .
O1 O 0.31170(16) 0.37274(9) 0.75865(10) 0.0368(5) Uani 1 1 d . . . . .
O2 O 0.38306(16) 0.40918(9) 0.67321(10) 0.0374(5) Uani 1 1 d . . . . .
C44 C 0.1426(3) 0.52979(16) 0.69261(18) 0.0500(9) Uani 1 1 d . . . . .
C25 C 0.3386(3) 0.26312(16) 0.89275(17) 0.0509(9) Uani 1 1 d . . . . .
C9 C 0.6609(4) 0.5382(2) 0.6505(2) 0.0771(14) Uani 1 1 d . . . . .
H9A H 0.618760 0.558701 0.672701 0.116 Uiso 1 1 calc R U . . .
H9B H 0.680419 0.561883 0.620404 0.116 Uiso 1 1 calc R U . . .
H9C H 0.720286 0.525569 0.677777 0.116 Uiso 1 1 calc R U . . .
C31 C 0.6746(4) 0.21917(19) 0.8135(2) 0.0679(13) Uani 1 1 d . . . . .
B2 B 0.0896(4) 0.5865(2) 0.6535(3) 0.0759(17) Uani 1 1 d . . . . .
H2 H 0.103750 0.598587 0.608822 0.091 Uiso 1 1 calc R U . . .
C18 C 0.7334(4) 0.5497(2) 0.8159(2) 0.0696(13) Uani 1 1 d . . . . .
H18A H 0.765582 0.535179 0.784639 0.104 Uiso 1 1 calc R U . . .
H18B H 0.777333 0.576193 0.839616 0.104 Uiso 1 1 calc R U . . .
H18C H 0.671140 0.567481 0.798001 0.104 Uiso 1 1 calc R U . . .
C32 C 0.7406(3) 0.25151(19) 0.7885(3) 0.0704(14) Uani 1 1 d . . . . .
C43 C 0.1617(3) 0.54220(16) 0.76592(19) 0.0503(9) Uani 1 1 d . . . . .
C34 C 0.6292(3) 0.21015(16) 0.7124(2) 0.0558(10) Uani 1 1 d . . . . .
C2 C 0.6457(3) 0.43866(19) 0.6064(2) 0.0600(11) Uani 1 1 d . . . . .
C1 C 0.5676(4) 0.40685(19) 0.57068(19) 0.0659(12) Uani 1 1 d . . . . .
C33 C 0.7135(3) 0.24623(17) 0.7241(2) 0.0652(12) Uani 1 1 d . . . . .
C3 C 0.6033(3) 0.48888(17) 0.62034(17) 0.0521(9) Uani 1 1 d . . . . .
C16 C 0.6039(3) 0.4472(2) 0.98457(18) 0.0641(11) Uani 1 1 d . . . . .
H16A H 0.536304 0.461688 0.976024 0.096 Uiso 1 1 calc R U . . .
H16B H 0.641549 0.465109 1.019846 0.096 Uiso 1 1 calc R U . . .
H16C H 0.601696 0.407837 0.991655 0.096 Uiso 1 1 calc R U . . .
C35 C 0.6066(3) 0.19404(16) 0.7676(2) 0.0611(11) Uani 1 1 d . . . . .
C6 C 0.3759(4) 0.4222(3) 0.5273(2) 0.103(2) Uani 1 1 d . . . . .
H6A H 0.372679 0.382521 0.522111 0.154 Uiso 1 1 calc R U . . .
H6B H 0.366860 0.439840 0.488460 0.154 Uiso 1 1 calc R U . . .
H6C H 0.323497 0.434008 0.547965 0.154 Uiso 1 1 calc R U . . .
C20 C 0.7792(4) 0.3764(2) 0.9520(2) 0.0792(15) Uani 1 1 d . . . . .
H20A H 0.727188 0.350272 0.956544 0.119 Uiso 1 1 calc R U . . .
H20B H 0.813762 0.388311 0.991157 0.119 Uiso 1 1 calc R U . . .
H20C H 0.826442 0.358952 0.930935 0.119 Uiso 1 1 calc R U . . .
C30 C 0.3866(4) 0.20676(19) 0.8987(2) 0.0816(15) Uani 1 1 d . . . . .
H30A H 0.379850 0.190014 0.859477 0.122 Uiso 1 1 calc R U . . .
H30B H 0.353829 0.183816 0.924057 0.122 Uiso 1 1 calc R U . . .
H30C H 0.457038 0.210288 0.916442 0.122 Uiso 1 1 calc R U . . .
B14 B 0.0078(4) 0.2452(3) 0.6109(3) 0.0728(16) Uani 1 1 d . . . . .
H14 H -0.029795 0.240725 0.649857 0.087 Uiso 1 1 calc R U . . .
C13 C 0.7120(3) 0.50289(16) 0.85578(17) 0.0489(9) Uani 1 1 d . . . . .
B12 B 0.1424(4) 0.2004(3) 0.5397(3) 0.0809(19) Uani 1 1 d . . . . .
H12 H 0.192893 0.166365 0.531634 0.097 Uiso 1 1 calc R U . . .
C12 C 0.6401(3) 0.50570(15) 0.89375(16) 0.0458(8) Uani 1 1 d . . . . .
B15 B -0.0580(4) 0.2413(3) 0.5360(3) 0.094(2) Uani 1 1 d . . . . .
H15 H -0.140128 0.233967 0.525573 0.113 Uiso 1 1 calc R U . . .
C5 C 0.4771(4) 0.43793(19) 0.56390(16) 0.0606(12) Uani 1 1 d . . . . .
C4 C 0.4994(3) 0.48864(17) 0.59428(16) 0.0507(9) Uani 1 1 d . . . . .
C24 C 0.3673(3) 0.30905(18) 0.93140(16) 0.0513(9) Uani 1 1 d . . . . .
C37 C 0.8318(4) 0.2826(3) 0.8218(4) 0.154(4) Uani 1 1 d . . . . .
H37A H 0.866922 0.299526 0.793202 0.232 Uiso 1 1 calc R U . . .
H37B H 0.876248 0.257161 0.846862 0.232 Uiso 1 1 calc R U . . .
H37C H 0.810290 0.310914 0.846648 0.232 Uiso 1 1 calc R U . . .
C21 C 0.2477(3) 0.27787(17) 0.85165(17) 0.0497(9) Uani 1 1 d . . . . .
C19 C 0.8612(3) 0.4385(2) 0.8442(2) 0.0790(15) Uani 1 1 d . . . . .
H19A H 0.884018 0.401940 0.857652 0.119 Uiso 1 1 calc R U . . .
H19B H 0.913733 0.465004 0.858059 0.119 Uiso 1 1 calc R U . . .
H19C H 0.844864 0.439057 0.800814 0.119 Uiso 1 1 calc R U . . .
C42 C 0.1063(3) 0.28997(18) 0.60851(17) 0.0505(9) Uani 1 1 d . . . . .
C11 C 0.6539(3) 0.45774(16) 0.93208(16) 0.0472(9) Uani 1 1 d . . . . .
C41 C 0.1829(3) 0.26340(17) 0.56800(17) 0.0512(9) Uani 1 1 d . . . . .
B19 B 0.1266(4) 0.2600(3) 0.4929(2) 0.0813(19) Uani 1 1 d . . . . .
H19 H 0.166769 0.264486 0.455032 0.098 Uiso 1 1 calc R U . . .
C14 C 0.7684(3) 0.45316(17) 0.86934(19) 0.0533(10) Uani 1 1 d . . . . .
C22 C 0.2234(3) 0.33241(17) 0.86512(18) 0.0517(9) Uani 1 1 d . . . . .
C29 C 0.4523(4) 0.3091(2) 0.98576(19) 0.0764(14) Uani 1 1 d . . . . .
H29A H 0.511362 0.292554 0.975097 0.115 Uiso 1 1 calc R U . . .
H29B H 0.432427 0.288041 1.017791 0.115 Uiso 1 1 calc R U . . .
H29C H 0.467122 0.346633 0.998990 0.115 Uiso 1 1 calc R U . . .
B13 B 0.0267(5) 0.1882(3) 0.5654(3) 0.094(2) Uani 1 1 d . . . . .
H13 H 0.000495 0.146009 0.573572 0.113 Uiso 1 1 calc R U . . .
B7 B 0.0157(4) 0.5267(2) 0.6635(3) 0.0641(13) Uani 1 1 d . . . . .
H7 H -0.018548 0.500143 0.625291 0.077 Uiso 1 1 calc R U . . .
B1 B 0.1830(4) 0.5951(2) 0.7193(3) 0.0726(16) Uani 1 1 d . . . . .
H1 H 0.257993 0.612591 0.717989 0.087 Uiso 1 1 calc R U . . .
B4 B -0.0298(4) 0.5944(3) 0.6744(3) 0.0863(19) Uani 1 1 d . . . . .
H4 H -0.094805 0.612281 0.643246 0.104 Uiso 1 1 calc R U . . .
C27 C 0.1308(3) 0.3636(2) 0.8360(2) 0.0787(15) Uani 1 1 d . . . . .
H27A H 0.147514 0.401973 0.831749 0.118 Uiso 1 1 calc R U . . .
H27B H 0.080328 0.360698 0.860792 0.118 Uiso 1 1 calc R U . . .
H27C H 0.104943 0.347995 0.796911 0.118 Uiso 1 1 calc R U . . .
C23 C 0.2965(3) 0.35184(17) 0.91434(18) 0.0537(10) Uani 1 1 d . . . . .
C17 C 0.5680(3) 0.55278(16) 0.89557(19) 0.0581(10) Uani 1 1 d . . . . .
H17A H 0.540393 0.564587 0.855095 0.087 Uiso 1 1 calc R U . . .
H17B H 0.603170 0.583253 0.917799 0.087 Uiso 1 1 calc R U . . .
H17C H 0.514215 0.540687 0.914987 0.087 Uiso 1 1 calc R U . . .
C10 C 0.4289(4) 0.5367(2) 0.5932(2) 0.0803(15) Uani 1 1 d . . . . .
H10A H 0.362072 0.525719 0.573643 0.120 Uiso 1 1 calc R U . . .
H10B H 0.451431 0.566963 0.571380 0.120 Uiso 1 1 calc R U . . .
H10C H 0.427775 0.548188 0.633841 0.120 Uiso 1 1 calc R U . . .
C28 C 0.2885(4) 0.4051(2) 0.9476(2) 0.0819(16) Uani 1 1 d . . . . .
H28A H 0.354826 0.420518 0.960647 0.123 Uiso 1 1 calc R U . . .
H28B H 0.258359 0.397874 0.982103 0.123 Uiso 1 1 calc R U . . .
H28C H 0.247320 0.430951 0.921247 0.123 Uiso 1 1 calc R U . . .
C36 C 0.6860(6) 0.2068(3) 0.8803(3) 0.131(3) Uani 1 1 d . . . . .
H36A H 0.703113 0.240418 0.902942 0.197 Uiso 1 1 calc R U . . .
H36B H 0.738582 0.179832 0.891866 0.197 Uiso 1 1 calc R U . . .
H36C H 0.623396 0.192426 0.888337 0.197 Uiso 1 1 calc R U . . .
C26 C 0.1854(4) 0.2387(2) 0.8085(2) 0.0771(15) Uani 1 1 d . . . . .
H26A H 0.153904 0.258582 0.772949 0.116 Uiso 1 1 calc R U . . .
H26B H 0.134290 0.222260 0.827329 0.116 Uiso 1 1 calc R U . . .
H26C H 0.228019 0.209965 0.797468 0.116 Uiso 1 1 calc R U . . .
C39 C 0.5810(5) 0.1872(2) 0.6514(3) 0.105(2) Uani 1 1 d . . . . .
H39A H 0.508693 0.188071 0.647222 0.158 Uiso 1 1 calc R U . . .
H39B H 0.602824 0.149554 0.647894 0.158 Uiso 1 1 calc R U . . .
H39C H 0.600638 0.209439 0.620148 0.158 Uiso 1 1 calc R U . . .
C7 C 0.5825(6) 0.3540(2) 0.5382(3) 0.113(2) Uani 1 1 d . . . . .
H7A H 0.631739 0.331217 0.563508 0.169 Uiso 1 1 calc R U . . .
H7B H 0.605694 0.362579 0.501498 0.169 Uiso 1 1 calc R U . . .
H7C H 0.519438 0.334260 0.528627 0.169 Uiso 1 1 calc R U . . .
C15 C 0.7323(3) 0.42582(17) 0.91656(18) 0.0521(10) Uani 1 1 d . . . . .
B11 B 0.1311(4) 0.2197(2) 0.6136(3) 0.0622(13) Uani 1 1 d . . . . .
H11 H 0.173958 0.198812 0.653832 0.075 Uiso 1 1 calc R U . . .
B16 B 0.0243(5) 0.2139(4) 0.4919(3) 0.103(3) Uani 1 1 d . . . . .
H16 H -0.004124 0.187922 0.452073 0.124 Uiso 1 1 calc R U . . .
B9 B 0.0496(4) 0.5477(2) 0.7907(3) 0.0693(14) Uani 1 1 d . . . . .
H9 H 0.037811 0.534939 0.835753 0.083 Uiso 1 1 calc R U . . .
B17 B -0.0088(4) 0.3057(3) 0.5648(3) 0.0808(18) Uani 1 1 d . . . . .
H17 H -0.057463 0.340180 0.573703 0.097 Uiso 1 1 calc R U . . .
B18 B 0.0026(5) 0.2852(4) 0.4896(3) 0.096(2) Uani 1 1 d . . . . .
H18 H -0.039169 0.305956 0.448875 0.115 Uiso 1 1 calc R U . . .
B3 B 0.0723(5) 0.6360(2) 0.7083(4) 0.096(2) Uani 1 1 d . . . . .
H3 H 0.073971 0.680912 0.699403 0.115 Uiso 1 1 calc R U . . .
C38 C 0.7682(5) 0.2694(3) 0.6784(4) 0.132(3) Uani 1 1 d . . . . .
H38A H 0.720289 0.279969 0.642918 0.198 Uiso 1 1 calc R U . . .
H38B H 0.813239 0.241766 0.667803 0.198 Uiso 1 1 calc R U . . .
H38C H 0.806299 0.301434 0.694770 0.198 Uiso 1 1 calc R U . . .
C8 C 0.7562(4) 0.4239(3) 0.6199(3) 0.101(2) Uani 1 1 d . . . . .
H8A H 0.784351 0.433472 0.661064 0.151 Uiso 1 1 calc R U . . .
H8B H 0.790832 0.444102 0.593275 0.151 Uiso 1 1 calc R U . . .
H8C H 0.763964 0.384689 0.614158 0.151 Uiso 1 1 calc R U . . .
B6 B 0.1224(4) 0.6073(2) 0.7804(3) 0.0770(17) Uani 1 1 d . . . . .
H6 H 0.157753 0.633013 0.818982 0.092 Uiso 1 1 calc R U . . .
B5 B -0.0092(4) 0.6069(3) 0.7520(3) 0.087(2) Uani 1 1 d . . . . .
H5 H -0.061173 0.633083 0.772096 0.104 Uiso 1 1 calc R U . . .
B10 B 0.0650(3) 0.4981(2) 0.7351(2) 0.0546(11) Uani 1 1 d . . . . .
H10 H 0.063923 0.453178 0.743971 0.065 Uiso 1 1 calc R U . . .
C40 C 0.5299(5) 0.1491(2) 0.7741(4) 0.113(3) Uani 1 1 d . . . . .
H40A H 0.515696 0.150202 0.814274 0.170 Uiso 1 1 calc R U . . .
H40B H 0.556989 0.113328 0.766971 0.170 Uiso 1 1 calc R U . . .
H40C H 0.468678 0.155460 0.745305 0.170 Uiso 1 1 calc R U . . .
B20 B 0.1056(4) 0.3179(3) 0.5378(2) 0.0695(14) Uani 1 1 d . . . . .
H20 H 0.131636 0.360081 0.529356 0.083 Uiso 1 1 calc R U . . .
B8 B -0.0438(4) 0.5400(3) 0.7243(3) 0.0714(15) Uani 1 1 d . . . . .
H8 H -0.118548 0.522233 0.725974 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ti2 Ti5 3.3044(8) . ?
Ti2 Ti3 3.2394(8) . ?
Ti2 S8 2.4750(10) . ?
Ti2 S10 2.4760(10) . ?
Ti2 S6 2.4270(11) . ?
Ti2 O2 1.920(2) . ?
Ti2 C2 2.410(4) . ?
Ti2 C1 2.394(4) . ?
Ti2 C3 2.400(4) . ?
Ti2 C5 2.364(4) . ?
Ti2 C4 2.373(4) . ?
Ti6 S5 2.4398(11) . ?
Ti6 S8 2.4785(11) . ?
Ti6 S9 2.4322(11) . ?
Ti6 S6 2.4186(11) . ?
Ti6 C31 2.379(4) . ?
Ti6 C32 2.356(4) . ?
Ti6 C34 2.385(4) . ?
Ti6 C33 2.366(4) . ?
Ti6 C35 2.394(4) . ?
Ti4 Ti5 3.2299(8) . ?
Ti4 Ti3 3.2825(8) . ?
Ti4 S7 2.4445(11) . ?
Ti4 S5 2.4636(11) . ?
Ti4 S9 2.4787(10) . ?
Ti4 O1 1.921(2) . ?
Ti4 C25 2.389(4) . ?
Ti4 C24 2.389(3) . ?
Ti4 C21 2.398(4) . ?
Ti4 C22 2.377(4) . ?
Ti4 C23 2.381(4) . ?
Ti1 S7 2.4126(10) . ?
Ti1 S8 2.4230(11) . ?
Ti1 S9 2.4634(11) . ?
Ti1 S10 2.4679(10) . ?
Ti1 C13 2.397(4) . ?
Ti1 C12 2.383(3) . ?
Ti1 C11 2.396(3) . ?
Ti1 C14 2.393(4) . ?
Ti1 C15 2.397(4) . ?
Ti5 Ti3 3.1284(8) . ?
Ti5 S7 2.4747(10) . ?
Ti5 S2 2.3707(11) . ?
Ti5 S10 2.4163(10) . ?
Ti5 S1 2.4061(11) . ?
Ti5 O1 1.915(2) . ?
Ti5 O2 2.069(2) . ?
Ti3 S4 2.3975(10) . ?
Ti3 S3 2.3675(10) . ?
Ti3 S5 2.4098(10) . ?
Ti3 S6 2.4831(10) . ?
Ti3 O1 2.047(2) . ?
Ti3 O2 1.937(2) . ?
S4 C41 1.785(4) . ?
S3 C42 1.773(4) . ?
S2 C44 1.769(4) . ?
S1 C43 1.789(4) . ?
C44 B2 1.705(6) . ?
C44 C43 1.650(6) . ?
C44 B7 1.712(6) . ?
C44 B1 1.731(7) . ?
C44 B10 1.724(6) . ?
C25 C30 1.497(6) . ?
C25 C24 1.414(6) . ?
C25 C21 1.431(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C3 1.508(6) . ?
C31 C32 1.380(7) . ?
C31 C35 1.383(6) . ?
C31 C36 1.511(7) . ?
B2 H2 1.1000 . ?
B2 B7 1.786(8) . ?
B2 B1 1.764(9) . ?
B2 B4 1.768(8) . ?
B2 B3 1.760(10) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C18 C13 1.501(6) . ?
C32 C33 1.434(7) . ?
C32 C37 1.510(7) . ?
C43 B1 1.708(7) . ?
C43 B9 1.711(6) . ?
C43 B6 1.702(6) . ?
C43 B10 1.719(6) . ?
C34 C33 1.413(6) . ?
C34 C35 1.391(6) . ?
C34 C39 1.509(6) . ?
C2 C1 1.419(7) . ?
C2 C3 1.397(6) . ?
C2 C8 1.504(6) . ?
C1 C5 1.413(7) . ?
C1 C7 1.500(7) . ?
C33 C38 1.485(7) . ?
C3 C4 1.411(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C16 C11 1.490(6) . ?
C35 C40 1.521(7) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C5 1.501(6) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C20 C15 1.502(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
B14 H14 1.1000 . ?
B14 B15 1.753(8) . ?
B14 C42 1.716(6) . ?
B14 B13 1.760(9) . ?
B14 B11 1.760(8) . ?
B14 B17 1.775(10) . ?
C13 C12 1.410(5) . ?
C13 C14 1.419(6) . ?
B12 H12 1.1000 . ?
B12 C41 1.694(6) . ?
B12 B19 1.768(10) . ?
B12 B13 1.788(9) . ?
B12 B11 1.763(8) . ?
B12 B16 1.773(9) . ?
C12 C11 1.431(5) . ?
C12 C17 1.497(5) . ?
B15 H15 1.1000 . ?
B15 B13 1.757(11) . ?
B15 B16 1.753(10) . ?
B15 B17 1.758(9) . ?
B15 B18 1.789(11) . ?
C5 C4 1.402(6) . ?
C4 C10 1.492(6) . ?
C24 C29 1.509(6) . ?
C24 C23 1.406(6) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C21 C22 1.399(6) . ?
C21 C26 1.492(6) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C14 1.510(6) . ?
C42 C41 1.633(5) . ?
C42 B11 1.721(7) . ?
C42 B17 1.713(6) . ?
C42 B20 1.729(7) . ?
C11 C15 1.403(6) . ?
C41 B19 1.719(6) . ?
C41 B11 1.708(7) . ?
C41 B20 1.731(7) . ?
B19 H19 1.1000 . ?
B19 B16 1.766(9) . ?
B19 B18 1.765(9) . ?
B19 B20 1.775(9) . ?
C14 C15 1.413(6) . ?
C22 C27 1.495(6) . ?
C22 C23 1.415(6) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
B13 H13 1.1000 . ?
B13 B11 1.776(8) . ?
B13 B16 1.762(11) . ?
B7 H7 1.1000 . ?
B7 B4 1.772(8) . ?
B7 B10 1.764(7) . ?
B7 B8 1.745(8) . ?
B1 H1 1.1000 . ?
B1 B3 1.763(8) . ?
B1 B6 1.753(9) . ?
B4 H4 1.1000 . ?
B4 B3 1.753(10) . ?
B4 B5 1.745(10) . ?
B4 B8 1.759(9) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C23 C28 1.497(6) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
B11 H11 1.1000 . ?
B16 H16 1.1000 . ?
B16 B18 1.739(11) . ?
B9 H9 1.1000 . ?
B9 B6 1.776(8) . ?
B9 B5 1.776(8) . ?
B9 B10 1.769(8) . ?
B9 B8 1.772(8) . ?
B17 H17 1.1000 . ?
B17 B18 1.799(9) . ?
B17 B20 1.786(8) . ?
B18 H18 1.1000 . ?
B18 B20 1.775(8) . ?
B3 H3 1.1000 . ?
B3 B6 1.775(10) . ?
B3 B5 1.755(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
B6 H6 1.1000 . ?
B6 B5 1.766(8) . ?
B5 H5 1.1000 . ?
B5 B8 1.756(9) . ?
B10 H10 1.1000 . ?
B10 B8 1.756(7) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
B20 H20 1.1000 . ?
B8 H8 1.1000 . ?

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
Ti3 Ti2 Ti5 57.108(18) . . ?
S8 Ti2 Ti5 100.53(3) . . ?
S8 Ti2 Ti3 101.56(3) . . ?
S8 Ti2 S10 80.08(3) . . ?
S10 Ti2 Ti5 46.76(2) . . ?
S10 Ti2 Ti3 102.20(3) . . ?
S6 Ti2 Ti5 103.97(3) . . ?
S6 Ti2 Ti3 49.47(2) . . ?
S6 Ti2 S8 78.33(3) . . ?
S6 Ti2 S10 138.67(4) . . ?
O2 Ti2 Ti5 35.55(7) . . ?
O2 Ti2 Ti3 33.04(7) . . ?
O2 Ti2 S8 122.45(7) . . ?
O2 Ti2 S10 81.08(7) . . ?
O2 Ti2 S6 81.45(7) . . ?
O2 Ti2 C2 147.72(13) . . ?
O2 Ti2 C1 117.88(15) . . ?
O2 Ti2 C3 128.93(13) . . ?
O2 Ti2 C5 90.44(13) . . ?
O2 Ti2 C4 96.37(12) . . ?
C2 Ti2 Ti5 154.19(11) . . ?
C2 Ti2 Ti3 144.33(12) . . ?
C2 Ti2 S8 89.26(11) . . ?
C2 Ti2 S10 113.17(12) . . ?
C2 Ti2 S6 101.37(11) . . ?
C1 Ti2 Ti5 148.78(14) . . ?
C1 Ti2 Ti3 111.27(12) . . ?
C1 Ti2 S8 110.49(14) . . ?
C1 Ti2 S10 141.30(11) . . ?
C1 Ti2 S6 79.65(11) . . ?
C1 Ti2 C2 34.36(16) . . ?
C1 Ti2 C3 56.62(14) . . ?
C3 Ti2 Ti5 120.42(11) . . ?
C3 Ti2 Ti3 155.51(10) . . ?
C3 Ti2 S8 102.75(10) . . ?
C3 Ti2 S10 84.96(10) . . ?
C3 Ti2 S6 134.10(11) . . ?
C3 Ti2 C2 33.77(14) . . ?
C5 Ti2 Ti5 114.91(13) . . ?
C5 Ti2 Ti3 100.31(10) . . ?
C5 Ti2 S8 144.41(13) . . ?
C5 Ti2 S10 121.87(12) . . ?
C5 Ti2 S6 95.37(12) . . ?
C5 Ti2 C2 57.31(16) . . ?
C5 Ti2 C1 34.56(16) . . ?
C5 Ti2 C3 57.09(14) . . ?
C5 Ti2 C4 34.43(14) . . ?
C4 Ti2 Ti5 101.89(10) . . ?
C4 Ti2 Ti3 121.51(10) . . ?
C4 Ti2 S8 136.92(10) . . ?
C4 Ti2 S10 89.25(10) . . ?
C4 Ti2 S6 129.78(10) . . ?
C4 Ti2 C2 56.92(14) . . ?
C4 Ti2 C1 57.04(15) . . ?
C4 Ti2 C3 34.38(14) . . ?
S5 Ti6 S8 133.21(4) . . ?
S9 Ti6 S5 81.90(3) . . ?
S9 Ti6 S8 82.60(3) . . ?
S6 Ti6 S5 82.04(3) . . ?
S6 Ti6 S8 78.43(3) . . ?
S6 Ti6 S9 134.83(4) . . ?
C31 Ti6 S5 102.53(14) . . ?
C31 Ti6 S8 119.84(14) . . ?
C31 Ti6 S9 85.43(12) . . ?
C31 Ti6 S6 139.35(12) . . ?
C31 Ti6 C34 56.51(15) . . ?
C31 Ti6 C35 33.69(16) . . ?
C32 Ti6 S5 135.82(14) . . ?
C32 Ti6 S8 89.67(13) . . ?
C32 Ti6 S9 96.49(14) . . ?
C32 Ti6 S6 123.74(15) . . ?
C32 Ti6 C31 33.90(17) . . ?
C32 Ti6 C34 57.51(14) . . ?
C32 Ti6 C33 35.35(17) . . ?
C32 Ti6 C35 56.55(15) . . ?
C34 Ti6 S5 97.16(11) . . ?
C34 Ti6 S8 121.66(12) . . ?
C34 Ti6 S9 141.00(11) . . ?
C34 Ti6 S6 82.85(11) . . ?
C34 Ti6 C35 33.84(15) . . ?
C33 Ti6 S5 131.75(12) . . ?
C33 Ti6 S8 90.23(11) . . ?
C33 Ti6 S9 131.55(14) . . ?
C33 Ti6 S6 89.33(13) . . ?
C33 Ti6 C31 57.24(17) . . ?
C33 Ti6 C34 34.59(15) . . ?
C33 Ti6 C35 56.91(15) . . ?
C35 Ti6 S5 81.98(11) . . ?
C35 Ti6 S8 144.76(11) . . ?
C35 Ti6 S9 108.70(12) . . ?
C35 Ti6 S6 110.41(13) . . ?
Ti5 Ti4 Ti3 57.413(18) . . ?
S7 Ti4 Ti5 49.37(2) . . ?
S7 Ti4 Ti3 104.01(3) . . ?
S7 Ti4 S5 138.63(4) . . ?
S7 Ti4 S9 77.80(3) . . ?
S5 Ti4 Ti5 102.73(3) . . ?
S5 Ti4 Ti3 46.97(2) . . ?
S5 Ti4 S9 80.49(3) . . ?
S9 Ti4 Ti5 101.86(3) . . ?
S9 Ti4 Ti3 101.09(3) . . ?
O1 Ti4 Ti5 32.59(7) . . ?
O1 Ti4 Ti3 35.44(7) . . ?
O1 Ti4 S7 81.11(7) . . ?
O1 Ti4 S5 81.34(7) . . ?
O1 Ti4 S9 122.18(7) . . ?
O1 Ti4 C25 134.15(12) . . ?
O1 Ti4 C24 145.37(12) . . ?
O1 Ti4 C21 99.91(12) . . ?
O1 Ti4 C22 89.12(12) . . ?
O1 Ti4 C23 112.65(13) . . ?
C25 Ti4 Ti5 158.92(10) . . ?
C25 Ti4 Ti3 123.63(10) . . ?
C25 Ti4 S7 131.73(10) . . ?
C25 Ti4 S5 85.96(10) . . ?
C25 Ti4 S9 98.49(10) . . ?
C25 Ti4 C21 34.79(13) . . ?
C24 Ti4 Ti5 139.08(11) . . ?
C24 Ti4 Ti3 157.34(10) . . ?
C24 Ti4 S7 97.33(11) . . ?
C24 Ti4 S5 117.80(11) . . ?
C24 Ti4 S9 90.70(10) . . ?
C24 Ti4 C25 34.42(14) . . ?
C24 Ti4 C21 57.38(13) . . ?
C21 Ti4 Ti5 125.98(10) . . ?
C21 Ti4 Ti3 101.09(9) . . ?
C21 Ti4 S7 135.44(10) . . ?
C21 Ti4 S5 84.49(10) . . ?
C21 Ti4 S9 131.95(10) . . ?
C22 Ti4 Ti5 101.91(10) . . ?
C22 Ti4 Ti3 109.99(10) . . ?
C22 Ti4 S7 102.06(11) . . ?
C22 Ti4 S5 114.81(11) . . ?
C22 Ti4 S9 147.76(10) . . ?
C22 Ti4 C25 57.16(14) . . ?
C22 Ti4 C24 57.15(13) . . ?
C22 Ti4 C21 34.06(14) . . ?
C22 Ti4 C23 34.60(14) . . ?
C23 Ti4 Ti5 107.89(10) . . ?
C23 Ti4 Ti3 142.52(11) . . ?
C23 Ti4 S7 81.01(10) . . ?
C23 Ti4 S5 140.35(10) . . ?
C23 Ti4 S9 116.14(11) . . ?
C23 Ti4 C25 57.19(14) . . ?
C23 Ti4 C24 34.27(14) . . ?
C23 Ti4 C21 57.22(14) . . ?
S7 Ti1 S8 134.05(4) . . ?
S7 Ti1 S9 78.69(3) . . ?
S7 Ti1 S10 80.88(3) . . ?
S8 Ti1 S9 83.10(4) . . ?
S8 Ti1 S10 81.26(3) . . ?
S9 Ti1 S10 132.59(4) . . ?
C13 Ti1 S7 118.17(10) . . ?
C13 Ti1 S8 101.71(10) . . ?
C13 Ti1 S9 142.65(10) . . ?
C13 Ti1 S10 84.48(10) . . ?
C13 Ti1 C15 57.05(14) . . ?
C12 Ti1 S7 85.98(10) . . ?
C12 Ti1 S8 136.02(10) . . ?
C12 Ti1 S9 129.86(10) . . ?
C12 Ti1 S10 90.35(9) . . ?
C12 Ti1 C13 34.32(13) . . ?
C12 Ti1 C11 34.86(13) . . ?
C12 Ti1 C14 57.31(13) . . ?
C12 Ti1 C15 57.29(13) . . ?
C11 Ti1 S7 83.63(10) . . ?
C11 Ti1 S8 140.31(10) . . ?
C11 Ti1 S9 95.65(10) . . ?
C11 Ti1 S10 123.93(10) . . ?
C11 Ti1 C13 57.17(13) . . ?
C11 Ti1 C15 34.03(13) . . ?
C14 Ti1 S7 139.68(10) . . ?
C14 Ti1 S8 86.24(10) . . ?
C14 Ti1 S9 110.79(11) . . ?
C14 Ti1 S10 112.46(11) . . ?
C14 Ti1 C13 34.46(14) . . ?
C14 Ti1 C11 56.99(14) . . ?
C14 Ti1 C15 34.32(14) . . ?
C15 Ti1 S7 113.52(11) . . ?
C15 Ti1 S8 106.73(11) . . ?
C15 Ti1 S9 85.92(10) . . ?
C15 Ti1 S10 141.47(10) . . ?
Ti4 Ti5 Ti2 96.15(2) . . ?
Ti3 Ti5 Ti2 60.401(18) . . ?
Ti3 Ti5 Ti4 62.139(19) . . ?
S7 Ti5 Ti2 106.22(3) . . ?
S7 Ti5 Ti4 48.56(3) . . ?
S7 Ti5 Ti3 107.76(3) . . ?
S2 Ti5 Ti2 95.83(3) . . ?
S2 Ti5 Ti4 138.60(4) . . ?
S2 Ti5 Ti3 90.54(3) . . ?
S2 Ti5 S7 156.27(4) . . ?
S2 Ti5 S10 108.90(4) . . ?
S2 Ti5 S1 84.25(4) . . ?
S10 Ti5 Ti2 48.28(3) . . ?
S10 Ti5 Ti4 108.61(3) . . ?
S10 Ti5 Ti3 106.87(3) . . ?
S10 Ti5 S7 80.67(3) . . ?
S1 Ti5 Ti2 153.48(4) . . ?
S1 Ti5 Ti4 101.23(3) . . ?
S1 Ti5 Ti3 146.03(4) . . ?
S1 Ti5 S7 72.12(3) . . ?
S1 Ti5 S10 106.56(4) . . ?
O1 Ti5 Ti2 94.67(7) . . ?
O1 Ti5 Ti4 32.70(6) . . ?
O1 Ti5 Ti3 39.36(7) . . ?
O1 Ti5 S7 80.42(7) . . ?
O1 Ti5 S2 106.83(7) . . ?
O1 Ti5 S10 130.02(7) . . ?
O1 Ti5 S1 110.75(7) . . ?
O1 Ti5 O2 76.54(9) . . ?
O2 Ti5 Ti2 32.64(6) . . ?
O2 Ti5 Ti4 94.48(7) . . ?
O2 Ti5 Ti3 37.18(6) . . ?
O2 Ti5 S7 127.99(7) . . ?
O2 Ti5 S2 75.66(7) . . ?
O2 Ti5 S10 79.75(7) . . ?
O2 Ti5 S1 159.89(7) . . ?
Ti2 Ti3 Ti4 96.40(2) . . ?
Ti5 Ti3 Ti2 62.490(19) . . ?
Ti5 Ti3 Ti4 60.448(18) . . ?
S4 Ti3 Ti2 103.70(3) . . ?
S4 Ti3 Ti4 149.25(4) . . ?
S4 Ti3 Ti5 150.17(4) . . ?
S4 Ti3 S5 102.45(4) . . ?
S4 Ti3 S6 72.07(3) . . ?
S3 Ti3 Ti2 140.93(4) . . ?
S3 Ti3 Ti4 94.47(3) . . ?
S3 Ti3 Ti5 91.45(3) . . ?
S3 Ti3 S4 84.48(4) . . ?
S3 Ti3 S5 106.54(4) . . ?
S3 Ti3 S6 156.44(4) . . ?
S5 Ti3 Ti2 108.69(3) . . ?
S5 Ti3 Ti4 48.36(3) . . ?
S5 Ti3 Ti5 107.02(3) . . ?
S5 Ti3 S6 81.32(3) . . ?
S6 Ti3 Ti2 47.98(3) . . ?
S6 Ti3 Ti4 106.75(3) . . ?
S6 Ti3 Ti5 107.73(3) . . ?
O1 Ti3 Ti2 94.04(6) . . ?
O1 Ti3 Ti4 32.96(6) . . ?
O1 Ti3 Ti5 36.39(6) . . ?
O1 Ti3 S4 159.88(7) . . ?
O1 Ti3 S3 75.71(7) . . ?
O1 Ti3 S5 80.30(7) . . ?
O1 Ti3 S6 127.83(7) . . ?
O2 Ti3 Ti2 32.70(7) . . ?
O2 Ti3 Ti4 95.55(7) . . ?
O2 Ti3 Ti5 40.20(7) . . ?
O2 Ti3 S4 113.92(7) . . ?
O2 Ti3 S3 108.92(7) . . ?
O2 Ti3 S5 130.72(7) . . ?
O2 Ti3 S6 79.65(7) . . ?
O2 Ti3 O1 76.59(9) . . ?
C41 S4 Ti3 111.01(12) . . ?
Ti4 S7 Ti5 82.08(3) . . ?
Ti1 S7 Ti4 96.65(4) . . ?
Ti1 S7 Ti5 91.87(3) . . ?
C42 S3 Ti3 111.95(12) . . ?
Ti6 S5 Ti4 93.82(4) . . ?
Ti3 S5 Ti6 91.71(4) . . ?
Ti3 S5 Ti4 84.68(3) . . ?
Ti2 S8 Ti6 93.96(3) . . ?
Ti1 S8 Ti2 94.97(4) . . ?
Ti1 S8 Ti6 94.46(4) . . ?
C44 S2 Ti5 112.35(14) . . ?
Ti6 S9 Ti4 93.63(3) . . ?
Ti6 S9 Ti1 94.61(4) . . ?
Ti1 S9 Ti4 94.46(3) . . ?
Ti1 S10 Ti2 93.83(4) . . ?
Ti5 S10 Ti2 84.96(3) . . ?
Ti5 S10 Ti1 91.95(3) . . ?
C43 S1 Ti5 111.01(14) . . ?
Ti2 S6 Ti3 82.55(3) . . ?
Ti6 S6 Ti2 96.73(4) . . ?
Ti6 S6 Ti3 90.46(4) . . ?
Ti4 O1 Ti3 111.60(11) . . ?
Ti5 O1 Ti4 114.71(11) . . ?
Ti5 O1 Ti3 104.25(10) . . ?
Ti2 O2 Ti5 111.81(11) . . ?
Ti2 O2 Ti3 114.26(11) . . ?
Ti3 O2 Ti5 102.62(10) . . ?
B2 C44 S2 123.8(3) . . ?
B2 C44 B7 63.0(3) . . ?
B2 C44 B1 61.8(3) . . ?
B2 C44 B10 113.6(3) . . ?
C43 C44 S2 116.2(2) . . ?
C43 C44 B2 110.0(4) . . ?
C43 C44 B7 110.2(3) . . ?
C43 C44 B1 60.6(3) . . ?
C43 C44 B10 61.2(2) . . ?
B7 C44 S2 122.7(3) . . ?
B7 C44 B1 113.4(3) . . ?
B7 C44 B10 61.8(3) . . ?
B1 C44 S2 117.7(3) . . ?
B10 C44 S2 115.6(3) . . ?
B10 C44 B1 113.0(4) . . ?
C30 C25 Ti4 125.8(3) . . ?
C24 C25 Ti4 72.8(2) . . ?
C24 C25 C30 126.1(4) . . ?
C24 C25 C21 107.7(4) . . ?
C21 C25 Ti4 72.9(2) . . ?
C21 C25 C30 125.7(4) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C3 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C3 C9 H9C 109.5 . . ?
C32 C31 Ti6 72.1(2) . . ?
C32 C31 C35 109.0(4) . . ?
C32 C31 C36 124.5(6) . . ?
C35 C31 Ti6 73.8(2) . . ?
C35 C31 C36 125.9(6) . . ?
C36 C31 Ti6 127.3(3) . . ?
C44 B2 H2 123.7 . . ?
C44 B2 B7 58.7(3) . . ?
C44 B2 B1 59.8(3) . . ?
C44 B2 B4 105.2(4) . . ?
C44 B2 B3 106.1(4) . . ?
B7 B2 H2 121.7 . . ?
B1 B2 H2 121.2 . . ?
B1 B2 B7 108.3(4) . . ?
B1 B2 B4 107.7(5) . . ?
B4 B2 H2 122.7 . . ?
B4 B2 B7 59.8(3) . . ?
B3 B2 H2 122.2 . . ?
B3 B2 B7 107.8(4) . . ?
B3 B2 B1 60.0(4) . . ?
B3 B2 B4 59.6(4) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
C31 C32 Ti6 74.0(2) . . ?
C31 C32 C33 107.7(4) . . ?
C31 C32 C37 127.0(6) . . ?
C33 C32 Ti6 72.7(2) . . ?
C33 C32 C37 125.0(6) . . ?
C37 C32 Ti6 123.5(3) . . ?
C44 C43 S1 115.6(2) . . ?
C44 C43 B1 62.0(3) . . ?
C44 C43 B9 111.3(3) . . ?
C44 C43 B6 111.3(4) . . ?
C44 C43 B10 61.5(2) . . ?
B1 C43 S1 116.9(3) . . ?
B1 C43 B9 113.9(3) . . ?
B1 C43 B10 114.4(4) . . ?
B9 C43 S1 122.1(3) . . ?
B9 C43 B10 62.1(3) . . ?
B6 C43 S1 123.2(3) . . ?
B6 C43 B1 61.9(3) . . ?
B6 C43 B9 62.7(3) . . ?
B6 C43 B10 113.8(3) . . ?
B10 C43 S1 115.6(3) . . ?
C33 C34 Ti6 71.9(2) . . ?
C33 C34 C39 125.9(5) . . ?
C35 C34 Ti6 73.4(2) . . ?
C35 C34 C33 108.0(4) . . ?
C35 C34 C39 125.7(5) . . ?
C39 C34 Ti6 126.3(3) . . ?
C1 C2 Ti2 72.2(2) . . ?
C1 C2 C8 125.8(5) . . ?
C3 C2 Ti2 72.7(2) . . ?
C3 C2 C1 107.7(4) . . ?
C3 C2 C8 126.1(5) . . ?
C8 C2 Ti2 126.3(3) . . ?
C2 C1 Ti2 73.4(2) . . ?
C2 C1 C7 125.5(5) . . ?
C5 C1 Ti2 71.5(2) . . ?
C5 C1 C2 107.9(4) . . ?
C5 C1 C7 126.0(5) . . ?
C7 C1 Ti2 127.8(3) . . ?
C32 C33 Ti6 71.9(2) . . ?
C32 C33 C38 127.2(6) . . ?
C34 C33 Ti6 73.5(2) . . ?
C34 C33 C32 106.5(4) . . ?
C34 C33 C38 126.0(6) . . ?
C38 C33 Ti6 124.1(3) . . ?
C9 C3 Ti2 127.1(3) . . ?
C2 C3 Ti2 73.5(2) . . ?
C2 C3 C9 125.8(4) . . ?
C2 C3 C4 108.6(4) . . ?
C4 C3 Ti2 71.8(2) . . ?
C4 C3 C9 125.2(4) . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
C31 C35 Ti6 72.6(2) . . ?
C31 C35 C34 108.8(4) . . ?
C31 C35 C40 127.0(5) . . ?
C34 C35 Ti6 72.7(2) . . ?
C34 C35 C40 123.6(5) . . ?
C40 C35 Ti6 128.0(3) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
C25 C30 H30A 109.5 . . ?
C25 C30 H30B 109.5 . . ?
C25 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
B15 B14 H14 122.5 . . ?
B15 B14 B13 60.0(4) . . ?
B15 B14 B11 108.4(4) . . ?
B15 B14 B17 59.8(4) . . ?
C42 B14 H14 124.3 . . ?
C42 B14 B15 104.8(4) . . ?
C42 B14 B13 105.8(4) . . ?
C42 B14 B11 59.3(3) . . ?
C42 B14 B17 58.7(3) . . ?
B13 B14 H14 121.8 . . ?
B13 B14 B17 108.2(5) . . ?
B11 B14 H14 120.9 . . ?
B11 B14 B13 60.6(3) . . ?
B11 B14 B17 108.5(4) . . ?
B17 B14 H14 121.5 . . ?
C18 C13 Ti1 128.2(3) . . ?
C12 C13 Ti1 72.3(2) . . ?
C12 C13 C18 124.1(4) . . ?
C12 C13 C14 108.1(4) . . ?
C14 C13 Ti1 72.6(2) . . ?
C14 C13 C18 127.1(4) . . ?
C41 B12 H12 124.2 . . ?
C41 B12 B19 59.5(3) . . ?
C41 B12 B13 105.3(4) . . ?
C41 B12 B11 59.2(3) . . ?
C41 B12 B16 104.6(5) . . ?
B19 B12 H12 120.8 . . ?
B19 B12 B13 108.2(5) . . ?
B19 B12 B16 59.8(4) . . ?
B13 B12 H12 122.4 . . ?
B11 B12 H12 121.3 . . ?
B11 B12 B19 109.0(4) . . ?
B11 B12 B13 60.0(3) . . ?
B11 B12 B16 107.2(4) . . ?
B16 B12 H12 123.2 . . ?
B16 B12 B13 59.3(4) . . ?
C13 C12 Ti1 73.4(2) . . ?
C13 C12 C11 107.6(3) . . ?
C13 C12 C17 125.2(4) . . ?
C11 C12 Ti1 73.1(2) . . ?
C11 C12 C17 127.1(4) . . ?
C17 C12 Ti1 122.4(2) . . ?
B14 B15 H15 121.2 . . ?
B14 B15 B13 60.2(4) . . ?
B14 B15 B17 60.7(3) . . ?
B14 B15 B18 109.1(4) . . ?
B13 B15 H15 121.2 . . ?
B13 B15 B17 109.2(4) . . ?
B13 B15 B18 108.3(5) . . ?
B16 B15 B14 107.9(4) . . ?
B16 B15 H15 122.5 . . ?
B16 B15 B13 60.3(4) . . ?
B16 B15 B17 107.8(5) . . ?
B16 B15 B18 58.8(4) . . ?
B17 B15 H15 120.9 . . ?
B17 B15 B18 60.9(4) . . ?
B18 B15 H15 121.5 . . ?
C1 C5 Ti2 73.9(2) . . ?
C1 C5 C6 126.9(5) . . ?
C6 C5 Ti2 122.0(3) . . ?
C4 C5 Ti2 73.2(2) . . ?
C4 C5 C1 107.9(4) . . ?
C4 C5 C6 125.1(5) . . ?
C3 C4 Ti2 73.8(2) . . ?
C3 C4 C10 125.5(4) . . ?
C5 C4 Ti2 72.4(2) . . ?
C5 C4 C3 108.0(4) . . ?
C5 C4 C10 126.1(4) . . ?
C10 C4 Ti2 125.0(3) . . ?
C25 C24 Ti4 72.8(2) . . ?
C25 C24 C29 125.2(4) . . ?
C29 C24 Ti4 125.8(3) . . ?
C23 C24 Ti4 72.5(2) . . ?
C23 C24 C25 108.2(3) . . ?
C23 C24 C29 126.3(4) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C25 C21 Ti4 72.3(2) . . ?
C25 C21 C26 124.8(4) . . ?
C22 C21 Ti4 72.1(2) . . ?
C22 C21 C25 107.4(3) . . ?
C22 C21 C26 127.4(4) . . ?
C26 C21 Ti4 126.9(3) . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
B14 C42 S3 122.4(3) . . ?
B14 C42 B11 61.6(3) . . ?
B14 C42 B20 113.8(3) . . ?
C41 C42 S3 116.5(2) . . ?
C41 C42 B14 110.3(3) . . ?
C41 C42 B11 61.2(3) . . ?
C41 C42 B17 111.3(3) . . ?
C41 C42 B20 61.9(3) . . ?
B11 C42 S3 116.2(3) . . ?
B11 C42 B20 114.2(4) . . ?
B17 C42 S3 122.8(3) . . ?
B17 C42 B14 62.3(3) . . ?
B17 C42 B11 113.4(4) . . ?
B17 C42 B20 62.5(3) . . ?
B20 C42 S3 116.8(3) . . ?
C16 C11 Ti1 126.6(3) . . ?
C12 C11 Ti1 72.09(19) . . ?
C12 C11 C16 126.2(4) . . ?
C15 C11 Ti1 73.0(2) . . ?
C15 C11 C16 125.4(4) . . ?
C15 C11 C12 107.9(3) . . ?
B12 C41 S4 122.6(3) . . ?
B12 C41 B19 62.4(4) . . ?
B12 C41 B11 62.4(3) . . ?
B12 C41 B20 113.8(4) . . ?
C42 C41 S4 115.9(2) . . ?
C42 C41 B12 111.6(3) . . ?
C42 C41 B19 111.2(3) . . ?
C42 C41 B11 62.0(3) . . ?
C42 C41 B20 61.8(3) . . ?
B19 C41 S4 122.2(3) . . ?
B19 C41 B20 61.9(3) . . ?
B11 C41 S4 116.4(3) . . ?
B11 C41 B19 114.1(3) . . ?
B11 C41 B20 114.7(3) . . ?
B20 C41 S4 116.0(3) . . ?
B12 B19 H19 121.4 . . ?
B12 B19 B20 108.2(4) . . ?
C41 B19 B12 58.1(3) . . ?
C41 B19 H19 124.7 . . ?
C41 B19 B16 103.9(4) . . ?
C41 B19 B18 105.2(4) . . ?
C41 B19 B20 59.4(3) . . ?
B16 B19 B12 60.2(4) . . ?
B16 B19 H19 123.3 . . ?
B16 B19 B20 107.0(4) . . ?
B18 B19 B12 108.0(5) . . ?
B18 B19 H19 122.3 . . ?
B18 B19 B16 59.0(4) . . ?
B18 B19 B20 60.2(4) . . ?
B20 B19 H19 121.4 . . ?
C13 C14 Ti1 72.9(2) . . ?
C13 C14 C19 124.4(4) . . ?
C19 C14 Ti1 127.5(3) . . ?
C15 C14 Ti1 73.0(2) . . ?
C15 C14 C13 107.9(3) . . ?
C15 C14 C19 127.0(4) . . ?
C21 C22 Ti4 73.8(2) . . ?
C21 C22 C27 125.8(4) . . ?
C21 C22 C23 108.9(4) . . ?
C27 C22 Ti4 123.5(3) . . ?
C23 C22 Ti4 72.8(2) . . ?
C23 C22 C27 125.2(4) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
B14 B13 B12 107.0(4) . . ?
B14 B13 H13 122.3 . . ?
B14 B13 B11 59.7(3) . . ?
B14 B13 B16 107.2(6) . . ?
B12 B13 H13 122.2 . . ?
B15 B13 B14 59.8(4) . . ?
B15 B13 B12 107.6(5) . . ?
B15 B13 H13 121.8 . . ?
B15 B13 B11 107.5(5) . . ?
B15 B13 B16 59.8(4) . . ?
B11 B13 B12 59.3(3) . . ?
B11 B13 H13 122.2 . . ?
B16 B13 B12 59.9(4) . . ?
B16 B13 H13 122.1 . . ?
B16 B13 B11 107.2(4) . . ?
C44 B7 B2 58.3(3) . . ?
C44 B7 H7 124.4 . . ?
C44 B7 B4 104.7(4) . . ?
C44 B7 B10 59.4(2) . . ?
C44 B7 B8 105.4(4) . . ?
B2 B7 H7 122.0 . . ?
B4 B7 B2 59.6(3) . . ?
B4 B7 H7 122.5 . . ?
B10 B7 B2 107.9(4) . . ?
B10 B7 H7 121.2 . . ?
B10 B7 B4 108.1(4) . . ?
B8 B7 B2 107.6(4) . . ?
B8 B7 H7 122.2 . . ?
B8 B7 B4 60.0(4) . . ?
B8 B7 B10 60.0(3) . . ?
C44 B1 B2 58.4(3) . . ?
C44 B1 H1 124.5 . . ?
C44 B1 B3 104.8(4) . . ?
C44 B1 B6 105.2(4) . . ?
B2 B1 H1 122.3 . . ?
C43 B1 C44 57.3(2) . . ?
C43 B1 B2 104.7(4) . . ?
C43 B1 H1 124.3 . . ?
C43 B1 B3 105.4(4) . . ?
C43 B1 B6 58.9(3) . . ?
B3 B1 B2 59.9(4) . . ?
B3 B1 H1 122.6 . . ?
B6 B1 B2 108.4(4) . . ?
B6 B1 H1 121.6 . . ?
B6 B1 B3 60.6(4) . . ?
B2 B4 B7 60.6(3) . . ?
B2 B4 H4 121.7 . . ?
B7 B4 H4 121.6 . . ?
B3 B4 B2 60.0(4) . . ?
B3 B4 B7 108.7(4) . . ?
B3 B4 H4 121.2 . . ?
B3 B4 B8 108.4(5) . . ?
B5 B4 B2 107.8(4) . . ?
B5 B4 B7 107.7(4) . . ?
B5 B4 H4 121.8 . . ?
B5 B4 B3 60.2(4) . . ?
B5 B4 B8 60.2(4) . . ?
B8 B4 B2 107.7(4) . . ?
B8 B4 B7 59.2(3) . . ?
B8 B4 H4 121.9 . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C23 Ti4 73.2(2) . . ?
C24 C23 C22 107.9(4) . . ?
C24 C23 C28 126.8(4) . . ?
C22 C23 Ti4 72.6(2) . . ?
C22 C23 C28 124.7(4) . . ?
C28 C23 Ti4 127.2(3) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
C21 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C20 C15 Ti1 127.9(3) . . ?
C11 C15 Ti1 72.9(2) . . ?
C11 C15 C20 124.1(4) . . ?
C11 C15 C14 108.4(3) . . ?
C14 C15 Ti1 72.7(2) . . ?
C14 C15 C20 126.8(4) . . ?
B14 B11 B12 108.1(4) . . ?
B14 B11 B13 59.7(3) . . ?
B14 B11 H11 122.0 . . ?
B12 B11 B13 60.7(3) . . ?
B12 B11 H11 122.1 . . ?
C42 B11 B14 59.1(3) . . ?
C42 B11 B12 104.3(4) . . ?
C42 B11 B13 105.0(4) . . ?
C42 B11 H11 124.6 . . ?
C41 B11 B14 104.8(4) . . ?
C41 B11 B12 58.4(3) . . ?
C41 B11 C42 56.9(2) . . ?
C41 B11 B13 105.2(4) . . ?
C41 B11 H11 124.6 . . ?
B13 B11 H11 122.6 . . ?
B12 B16 H16 121.6 . . ?
B15 B16 B12 108.4(4) . . ?
B15 B16 B19 109.4(5) . . ?
B15 B16 B13 60.0(4) . . ?
B15 B16 H16 121.1 . . ?
B19 B16 B12 60.0(4) . . ?
B19 B16 H16 121.1 . . ?
B13 B16 B12 60.8(4) . . ?
B13 B16 B19 109.5(4) . . ?
B13 B16 H16 120.6 . . ?
B18 B16 B12 109.0(4) . . ?
B18 B16 B15 61.6(4) . . ?
B18 B16 B19 60.5(4) . . ?
B18 B16 B13 110.3(5) . . ?
B18 B16 H16 120.3 . . ?
C43 B9 H9 124.9 . . ?
C43 B9 B6 58.4(3) . . ?
C43 B9 B5 103.9(4) . . ?
C43 B9 B10 59.2(3) . . ?
C43 B9 B8 104.2(4) . . ?
B6 B9 H9 121.8 . . ?
B5 B9 H9 123.1 . . ?
B5 B9 B6 59.6(3) . . ?
B10 B9 H9 121.6 . . ?
B10 B9 B6 107.9(4) . . ?
B10 B9 B5 107.1(4) . . ?
B10 B9 B8 59.5(3) . . ?
B8 B9 H9 123.0 . . ?
B8 B9 B6 107.1(4) . . ?
B8 B9 B5 59.3(3) . . ?
B14 B17 H17 121.6 . . ?
B14 B17 B18 107.7(5) . . ?
B14 B17 B20 108.3(4) . . ?
B15 B17 B14 59.5(4) . . ?
B15 B17 H17 122.4 . . ?
B15 B17 B18 60.4(4) . . ?
B15 B17 B20 108.0(4) . . ?
C42 B17 B14 58.9(3) . . ?
C42 B17 B15 104.8(4) . . ?
C42 B17 H17 124.5 . . ?
C42 B17 B18 104.6(4) . . ?
C42 B17 B20 59.2(3) . . ?
B18 B17 H17 122.6 . . ?
B20 B17 H17 121.4 . . ?
B20 B17 B18 59.4(3) . . ?
B15 B18 B17 58.7(4) . . ?
B15 B18 H18 122.5 . . ?
B19 B18 B15 107.8(5) . . ?
B19 B18 B17 107.6(4) . . ?
B19 B18 H18 121.4 . . ?
B19 B18 B20 60.2(3) . . ?
B16 B18 B15 59.6(4) . . ?
B16 B18 B19 60.5(4) . . ?
B16 B18 B17 106.6(5) . . ?
B16 B18 H18 121.9 . . ?
B16 B18 B20 108.2(5) . . ?
B17 B18 H18 122.7 . . ?
B20 B18 B15 107.1(4) . . ?
B20 B18 B17 60.0(3) . . ?
B20 B18 H18 121.7 . . ?
B2 B3 B1 60.1(3) . . ?
B2 B3 H3 121.7 . . ?
B2 B3 B6 107.5(4) . . ?
B1 B3 H3 121.8 . . ?
B1 B3 B6 59.4(3) . . ?
B4 B3 B2 60.4(4) . . ?
B4 B3 B1 108.4(4) . . ?
B4 B3 H3 121.5 . . ?
B4 B3 B6 107.9(4) . . ?
B4 B3 B5 59.7(4) . . ?
B6 B3 H3 122.1 . . ?
B5 B3 B2 107.8(4) . . ?
B5 B3 B1 107.6(4) . . ?
B5 B3 H3 122.0 . . ?
B5 B3 B6 60.0(4) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C43 B6 B1 59.2(3) . . ?
C43 B6 B9 58.9(3) . . ?
C43 B6 B3 105.1(4) . . ?
C43 B6 H6 124.4 . . ?
C43 B6 B5 104.7(4) . . ?
B1 B6 B9 108.6(4) . . ?
B1 B6 B3 59.9(4) . . ?
B1 B6 H6 121.3 . . ?
B1 B6 B5 107.5(5) . . ?
B9 B6 H6 121.1 . . ?
B3 B6 B9 108.1(4) . . ?
B3 B6 H6 122.5 . . ?
B5 B6 B9 60.2(3) . . ?
B5 B6 B3 59.4(4) . . ?
B5 B6 H6 122.8 . . ?
B4 B5 B9 109.0(4) . . ?
B4 B5 B3 60.1(4) . . ?
B4 B5 B6 108.6(4) . . ?
B4 B5 H5 121.3 . . ?
B4 B5 B8 60.3(4) . . ?
B9 B5 H5 121.1 . . ?
B3 B5 B9 109.0(4) . . ?
B3 B5 B6 60.5(4) . . ?
B3 B5 H5 121.2 . . ?
B3 B5 B8 108.5(5) . . ?
B6 B5 B9 60.2(3) . . ?
B6 B5 H5 121.5 . . ?
B8 B5 B9 60.2(3) . . ?
B8 B5 B6 108.2(4) . . ?
B8 B5 H5 121.6 . . ?
C44 B10 B7 58.8(3) . . ?
C44 B10 B9 105.2(3) . . ?
C44 B10 H10 124.4 . . ?
C44 B10 B8 104.4(3) . . ?
C43 B10 C44 57.3(2) . . ?
C43 B10 B7 104.7(3) . . ?
C43 B10 B9 58.7(3) . . ?
C43 B10 H10 124.6 . . ?
C43 B10 B8 104.5(4) . . ?
B7 B10 B9 108.2(4) . . ?
B7 B10 H10 122.2 . . ?
B9 B10 H10 121.7 . . ?
B8 B10 B7 59.5(3) . . ?
B8 B10 B9 60.4(3) . . ?
B8 B10 H10 123.3 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 B20 C41 56.3(3) . . ?
C42 B20 B19 104.2(4) . . ?
C42 B20 B17 58.3(3) . . ?
C42 B20 B18 104.9(4) . . ?
C42 B20 H20 124.8 . . ?
C41 B20 B19 58.7(3) . . ?
C41 B20 B17 103.5(4) . . ?
C41 B20 B18 104.3(4) . . ?
C41 B20 H20 125.3 . . ?
B19 B20 B17 107.8(4) . . ?
B19 B20 B18 59.6(4) . . ?
B19 B20 H20 122.3 . . ?
B17 B20 H20 122.3 . . ?
B18 B20 B17 60.7(3) . . ?
B18 B20 H20 122.7 . . ?
B7 B8 B4 60.7(3) . . ?
B7 B8 B9 108.9(3) . . ?
B7 B8 B5 108.4(4) . . ?
B7 B8 B10 60.5(3) . . ?
B7 B8 H8 121.1 . . ?
B4 B8 B9 108.5(4) . . ?
B4 B8 H8 121.4 . . ?
B9 B8 H8 121.3 . . ?
B5 B8 B4 59.5(4) . . ?
B5 B8 B9 60.4(3) . . ?
B5 B8 H8 121.7 . . ?
B10 B8 B4 109.0(4) . . ?
B10 B8 B9 60.2(3) . . ?
B10 B8 B5 108.5(4) . . ?
B10 B8 H8 121.2 . . ?

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
Ti2 C2 C1 C5 63.7(3) . . . . ?
Ti2 C2 C1 C7 -125.0(5) . . . . ?
Ti2 C2 C3 C9 124.2(4) . . . . ?
Ti2 C2 C3 C4 -63.7(3) . . . . ?
Ti2 C1 C5 C6 -118.2(4) . . . . ?
Ti2 C1 C5 C4 65.8(3) . . . . ?
Ti2 C3 C4 C5 -64.8(3) . . . . ?
Ti2 C3 C4 C10 121.8(4) . . . . ?
Ti2 C5 C4 C3 65.8(3) . . . . ?
Ti2 C5 C4 C10 -120.9(4) . . . . ?
Ti6 C31 C32 C33 -65.4(3) . . . . ?
Ti6 C31 C32 C37 120.2(5) . . . . ?
Ti6 C31 C35 C34 64.2(3) . . . . ?
Ti6 C31 C35 C40 -124.8(4) . . . . ?
Ti6 C32 C33 C34 -65.9(3) . . . . ?
Ti6 C32 C33 C38 119.5(4) . . . . ?
Ti6 C34 C33 C32 64.8(3) . . . . ?
Ti6 C34 C33 C38 -120.5(4) . . . . ?
Ti6 C34 C35 C31 -64.1(3) . . . . ?
Ti6 C34 C35 C40 124.6(4) . . . . ?
Ti4 C25 C24 C29 -122.0(4) . . . . ?
Ti4 C25 C24 C23 64.4(3) . . . . ?
Ti4 C25 C21 C22 -64.1(3) . . . . ?
Ti4 C25 C21 C26 123.1(4) . . . . ?
Ti4 C24 C23 C22 64.8(3) . . . . ?
Ti4 C24 C23 C28 -124.3(4) . . . . ?
Ti4 C21 C22 C27 120.0(4) . . . . ?
Ti4 C21 C22 C23 -64.9(3) . . . . ?
Ti4 C22 C23 C24 -65.2(3) . . . . ?
Ti4 C22 C23 C28 123.6(4) . . . . ?
Ti1 C13 C12 C11 65.6(2) . . . . ?
Ti1 C13 C12 C17 -118.2(3) . . . . ?
Ti1 C13 C14 C19 124.1(4) . . . . ?
Ti1 C13 C14 C15 -65.1(2) . . . . ?
Ti1 C12 C11 C16 -122.7(4) . . . . ?
Ti1 C12 C11 C15 64.7(2) . . . . ?
Ti1 C11 C15 C20 -124.6(4) . . . . ?
Ti1 C11 C15 C14 64.5(3) . . . . ?
Ti1 C14 C15 C20 124.8(4) . . . . ?
Ti1 C14 C15 C11 -64.6(2) . . . . ?
Ti5 S2 C44 B2 147.4(3) . . . . ?
Ti5 S2 C44 C43 5.3(3) . . . . ?
Ti5 S2 C44 B7 -135.3(3) . . . . ?
Ti5 S2 C44 B1 74.3(3) . . . . ?
Ti5 S2 C44 B10 -63.6(3) . . . . ?
Ti5 S1 C43 C44 -5.6(3) . . . . ?
Ti5 S1 C43 B1 -75.8(3) . . . . ?
Ti5 S1 C43 B9 135.3(3) . . . . ?
Ti5 S1 C43 B6 -148.3(3) . . . . ?
Ti5 S1 C43 B10 63.5(3) . . . . ?
Ti3 S4 C41 B12 -139.4(3) . . . . ?
Ti3 S4 C41 C42 3.5(3) . . . . ?
Ti3 S4 C41 B19 144.9(4) . . . . ?
Ti3 S4 C41 B11 -66.6(3) . . . . ?
Ti3 S4 C41 B20 73.1(3) . . . . ?
Ti3 S3 C42 B14 138.5(3) . . . . ?
Ti3 S3 C42 C41 -2.3(3) . . . . ?
Ti3 S3 C42 B11 66.8(3) . . . . ?
Ti3 S3 C42 B17 -145.7(4) . . . . ?
Ti3 S3 C42 B20 -72.6(3) . . . . ?
S4 C41 B19 B12 112.9(4) . . . . ?
S4 C41 B19 B16 153.7(4) . . . . ?
S4 C41 B19 B18 -145.1(4) . . . . ?
S4 C41 B19 B20 -104.5(4) . . . . ?
S4 C41 B11 B14 142.9(3) . . . . ?
S4 C41 B11 B12 -114.8(4) . . . . ?
S4 C41 B11 C42 106.8(3) . . . . ?
S4 C41 B11 B13 -155.0(3) . . . . ?
S4 C41 B20 C42 -106.9(3) . . . . ?
S4 C41 B20 B19 114.4(4) . . . . ?
S4 C41 B20 B17 -142.8(3) . . . . ?
S4 C41 B20 B18 154.5(3) . . . . ?
S3 C42 C41 S4 -0.8(4) . . . . ?
S3 C42 C41 B12 146.0(4) . . . . ?
S3 C42 C41 B19 -146.3(3) . . . . ?
S3 C42 C41 B11 106.8(3) . . . . ?
S3 C42 C41 B20 -107.7(4) . . . . ?
S3 C42 B11 B14 114.4(3) . . . . ?
S3 C42 B11 B12 -142.9(3) . . . . ?
S3 C42 B11 C41 -107.2(3) . . . . ?
S3 C42 B11 B13 154.2(3) . . . . ?
S3 C42 B17 B14 -112.5(4) . . . . ?
S3 C42 B17 B15 -152.0(4) . . . . ?
S3 C42 B17 B18 145.4(4) . . . . ?
S3 C42 B17 B20 105.6(4) . . . . ?
S3 C42 B20 C41 107.2(3) . . . . ?
S3 C42 B20 B19 142.8(3) . . . . ?
S3 C42 B20 B17 -114.9(4) . . . . ?
S3 C42 B20 B18 -155.4(4) . . . . ?
S2 C44 B2 B7 112.9(4) . . . . ?
S2 C44 B2 B1 -106.0(4) . . . . ?
S2 C44 B2 B4 152.1(4) . . . . ?
S2 C44 B2 B3 -145.8(3) . . . . ?
S2 C44 C43 S1 0.3(4) . . . . ?
S2 C44 C43 B1 108.6(3) . . . . ?
S2 C44 C43 B9 -144.8(3) . . . . ?
S2 C44 C43 B6 147.3(3) . . . . ?
S2 C44 C43 B10 -106.3(3) . . . . ?
S2 C44 B7 B2 -114.6(4) . . . . ?
S2 C44 B7 B4 -153.6(3) . . . . ?
S2 C44 B7 B10 103.8(4) . . . . ?
S2 C44 B7 B8 144.0(3) . . . . ?
S2 C44 B1 B2 115.6(4) . . . . ?
S2 C44 B1 C43 -106.0(3) . . . . ?
S2 C44 B1 B3 155.0(4) . . . . ?
S2 C44 B1 B6 -141.9(3) . . . . ?
S2 C44 B10 C43 107.1(3) . . . . ?
S2 C44 B10 B7 -115.0(4) . . . . ?
S2 C44 B10 B9 142.7(3) . . . . ?
S2 C44 B10 B8 -154.7(3) . . . . ?
S1 C43 B1 C44 106.3(3) . . . . ?
S1 C43 B1 B2 142.0(3) . . . . ?
S1 C43 B1 B3 -155.8(4) . . . . ?
S1 C43 B1 B6 -115.2(4) . . . . ?
S1 C43 B9 B6 113.8(4) . . . . ?
S1 C43 B9 B5 154.0(3) . . . . ?
S1 C43 B9 B10 -104.2(3) . . . . ?
S1 C43 B9 B8 -144.6(3) . . . . ?
S1 C43 B6 B1 105.3(4) . . . . ?
S1 C43 B6 B9 -112.2(4) . . . . ?
S1 C43 B6 B3 145.5(3) . . . . ?
S1 C43 B6 B5 -152.8(4) . . . . ?
S1 C43 B10 C44 -106.6(3) . . . . ?
S1 C43 B10 B7 -143.0(3) . . . . ?
S1 C43 B10 B9 114.4(4) . . . . ?
S1 C43 B10 B8 155.4(3) . . . . ?
C44 B2 B7 B4 135.1(5) . . . . ?
C44 B2 B7 B10 34.2(3) . . . . ?
C44 B2 B7 B8 97.6(4) . . . . ?
C44 B2 B1 C43 -35.3(3) . . . . ?
C44 B2 B1 B3 -134.8(4) . . . . ?
C44 B2 B1 B6 -96.9(4) . . . . ?
C44 B2 B4 B7 -38.7(4) . . . . ?
C44 B2 B4 B3 100.0(5) . . . . ?
C44 B2 B4 B5 62.0(6) . . . . ?
C44 B2 B4 B8 -1.5(6) . . . . ?
C44 B2 B3 B1 39.7(3) . . . . ?
C44 B2 B3 B4 -98.4(4) . . . . ?
C44 B2 B3 B6 2.6(5) . . . . ?
C44 B2 B3 B5 -60.7(5) . . . . ?
C44 C43 B1 B2 35.7(3) . . . . ?
C44 C43 B1 B3 98.0(4) . . . . ?
C44 C43 B1 B6 138.6(4) . . . . ?
C44 C43 B9 B6 -103.7(4) . . . . ?
C44 C43 B9 B5 -63.5(4) . . . . ?
C44 C43 B9 B10 38.3(3) . . . . ?
C44 C43 B9 B8 -2.2(5) . . . . ?
C44 C43 B6 B1 -38.8(3) . . . . ?
C44 C43 B6 B9 103.7(4) . . . . ?
C44 C43 B6 B3 1.4(5) . . . . ?
C44 C43 B6 B5 63.1(5) . . . . ?
C44 C43 B10 B7 -36.3(3) . . . . ?
C44 C43 B10 B9 -139.0(4) . . . . ?
C44 C43 B10 B8 -98.0(4) . . . . ?
C44 B7 B4 B2 38.4(4) . . . . ?
C44 B7 B4 B3 1.2(6) . . . . ?
C44 B7 B4 B5 -62.5(5) . . . . ?
C44 B7 B4 B8 -99.5(4) . . . . ?
C44 B7 B10 C43 35.7(3) . . . . ?
C44 B7 B10 B9 97.1(4) . . . . ?
C44 B7 B10 B8 134.1(4) . . . . ?
C44 B7 B8 B4 98.3(4) . . . . ?
C44 B7 B8 B9 -2.8(5) . . . . ?
C44 B7 B8 B5 61.4(5) . . . . ?
C44 B7 B8 B10 -39.9(3) . . . . ?
C44 B1 B3 B2 -38.7(4) . . . . ?
C44 B1 B3 B4 -1.0(6) . . . . ?
C44 B1 B3 B6 99.3(4) . . . . ?
C44 B1 B3 B5 62.0(6) . . . . ?
C44 B1 B6 C43 35.2(3) . . . . ?
C44 B1 B6 B9 1.9(5) . . . . ?
C44 B1 B6 B3 -98.7(4) . . . . ?
C44 B1 B6 B5 -61.8(5) . . . . ?
C44 B10 B8 B7 39.4(3) . . . . ?
C44 B10 B8 B4 1.4(5) . . . . ?
C44 B10 B8 B9 -99.5(4) . . . . ?
C44 B10 B8 B5 -61.8(5) . . . . ?
C25 C24 C23 Ti4 -64.6(3) . . . . ?
C25 C24 C23 C22 0.2(4) . . . . ?
C25 C24 C23 C28 171.1(4) . . . . ?
C25 C21 C22 Ti4 64.2(2) . . . . ?
C25 C21 C22 C27 -175.9(4) . . . . ?
C25 C21 C22 C23 -0.7(4) . . . . ?
C9 C3 C4 Ti2 -123.0(4) . . . . ?
C9 C3 C4 C5 172.2(4) . . . . ?
C9 C3 C4 C10 -1.2(6) . . . . ?
C31 C32 C33 Ti6 66.2(3) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C31 C32 C33 C38 -174.3(4) . . . . ?
B2 C44 C43 S1 -146.8(3) . . . . ?
B2 C44 C43 B1 -38.5(3) . . . . ?
B2 C44 C43 B9 68.2(4) . . . . ?
B2 C44 C43 B6 0.3(4) . . . . ?
B2 C44 C43 B10 106.7(4) . . . . ?
B2 C44 B7 B4 -39.0(4) . . . . ?
B2 C44 B7 B10 -141.6(4) . . . . ?
B2 C44 B7 B8 -101.4(5) . . . . ?
B2 C44 B1 C43 138.4(4) . . . . ?
B2 C44 B1 B3 39.5(4) . . . . ?
B2 C44 B1 B6 102.5(4) . . . . ?
B2 C44 B10 C43 -100.7(4) . . . . ?
B2 C44 B10 B7 37.2(4) . . . . ?
B2 C44 B10 B9 -65.2(5) . . . . ?
B2 C44 B10 B8 -2.5(5) . . . . ?
B2 B7 B4 B3 -37.1(5) . . . . ?
B2 B7 B4 B5 -100.9(5) . . . . ?
B2 B7 B4 B8 -137.9(4) . . . . ?
B2 B7 B10 C44 -33.7(3) . . . . ?
B2 B7 B10 C43 1.9(5) . . . . ?
B2 B7 B10 B9 63.4(4) . . . . ?
B2 B7 B10 B8 100.4(4) . . . . ?
B2 B7 B8 B4 37.3(4) . . . . ?
B2 B7 B8 B9 -63.8(5) . . . . ?
B2 B7 B8 B5 0.4(5) . . . . ?
B2 B7 B8 B10 -100.9(4) . . . . ?
B2 B1 B3 B4 37.7(5) . . . . ?
B2 B1 B3 B6 138.0(4) . . . . ?
B2 B1 B3 B5 100.8(5) . . . . ?
B2 B1 B6 C43 96.4(4) . . . . ?
B2 B1 B6 B9 63.1(5) . . . . ?
B2 B1 B6 B3 -37.6(4) . . . . ?
B2 B1 B6 B5 -0.6(5) . . . . ?
B2 B4 B3 B1 -37.5(5) . . . . ?
B2 B4 B3 B6 -100.4(4) . . . . ?
B2 B4 B3 B5 -137.6(4) . . . . ?
B2 B4 B5 B9 -63.7(5) . . . . ?
B2 B4 B5 B3 37.8(4) . . . . ?
B2 B4 B5 B6 0.2(6) . . . . ?
B2 B4 B5 B8 -100.6(4) . . . . ?
B2 B4 B8 B7 -37.8(4) . . . . ?
B2 B4 B8 B9 64.0(6) . . . . ?
B2 B4 B8 B5 100.8(5) . . . . ?
B2 B4 B8 B10 0.0(6) . . . . ?
B2 B3 B6 C43 -2.4(5) . . . . ?
B2 B3 B6 B1 37.4(4) . . . . ?
B2 B3 B6 B9 -64.1(5) . . . . ?
B2 B3 B6 B5 -100.8(5) . . . . ?
B2 B3 B5 B4 -38.0(4) . . . . ?
B2 B3 B5 B9 63.4(6) . . . . ?
B2 B3 B5 B6 100.4(4) . . . . ?
B2 B3 B5 B8 -0.6(6) . . . . ?
C18 C13 C12 Ti1 124.6(4) . . . . ?
C18 C13 C12 C11 -169.8(3) . . . . ?
C18 C13 C12 C17 6.4(6) . . . . ?
C18 C13 C14 Ti1 -125.2(4) . . . . ?
C18 C13 C14 C19 -1.1(6) . . . . ?
C18 C13 C14 C15 169.7(4) . . . . ?
C32 C31 C35 Ti6 -64.0(3) . . . . ?
C32 C31 C35 C34 0.2(5) . . . . ?
C32 C31 C35 C40 171.2(4) . . . . ?
C43 C44 B2 B7 -103.1(4) . . . . ?
C43 C44 B2 B1 38.0(3) . . . . ?
C43 C44 B2 B4 -63.9(5) . . . . ?
C43 C44 B2 B3 -1.8(5) . . . . ?
C43 C44 B7 B2 102.8(4) . . . . ?
C43 C44 B7 B4 63.8(4) . . . . ?
C43 C44 B7 B10 -38.8(3) . . . . ?
C43 C44 B7 B8 1.4(5) . . . . ?
C43 C44 B1 B2 -138.4(4) . . . . ?
C43 C44 B1 B3 -99.0(5) . . . . ?
C43 C44 B1 B6 -35.9(3) . . . . ?
C43 C44 B10 B7 137.9(4) . . . . ?
C43 C44 B10 B9 35.6(3) . . . . ?
C43 C44 B10 B8 98.2(4) . . . . ?
C43 B1 B3 B2 -98.3(4) . . . . ?
C43 B1 B3 B4 -60.6(6) . . . . ?
C43 B1 B3 B6 39.7(4) . . . . ?
C43 B1 B3 B5 2.5(6) . . . . ?
C43 B1 B6 B9 -33.3(3) . . . . ?
C43 B1 B6 B3 -134.0(4) . . . . ?
C43 B1 B6 B5 -97.0(4) . . . . ?
C43 B9 B6 B1 33.5(3) . . . . ?
C43 B9 B6 B3 97.0(4) . . . . ?
C43 B9 B6 B5 133.4(5) . . . . ?
C43 B9 B5 B4 61.5(5) . . . . ?
C43 B9 B5 B3 -2.5(6) . . . . ?
C43 B9 B5 B6 -39.6(4) . . . . ?
C43 B9 B5 B8 98.4(4) . . . . ?
C43 B9 B10 C44 -34.9(3) . . . . ?
C43 B9 B10 B7 -96.5(4) . . . . ?
C43 B9 B10 B8 -133.1(4) . . . . ?
C43 B9 B8 B7 3.0(5) . . . . ?
C43 B9 B8 B4 -61.5(5) . . . . ?
C43 B9 B8 B5 -98.0(4) . . . . ?
C43 B9 B8 B10 40.3(3) . . . . ?
C43 B6 B5 B4 -61.6(6) . . . . ?
C43 B6 B5 B9 40.0(4) . . . . ?
C43 B6 B5 B3 -99.1(5) . . . . ?
C43 B6 B5 B8 2.3(6) . . . . ?
C43 B10 B8 B7 98.7(4) . . . . ?
C43 B10 B8 B4 60.8(5) . . . . ?
C43 B10 B8 B9 -40.1(4) . . . . ?
C43 B10 B8 B5 -2.5(5) . . . . ?
C2 C1 C5 Ti2 -64.9(3) . . . . ?
C2 C1 C5 C6 176.9(4) . . . . ?
C2 C1 C5 C4 0.9(4) . . . . ?
C2 C3 C4 Ti2 64.8(3) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C2 C3 C4 C10 -173.4(4) . . . . ?
C1 C2 C3 Ti2 64.2(3) . . . . ?
C1 C2 C3 C9 -171.6(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C1 C5 C4 Ti2 -66.3(3) . . . . ?
C1 C5 C4 C3 -0.5(4) . . . . ?
C1 C5 C4 C10 172.8(4) . . . . ?
C33 C34 C35 Ti6 64.1(3) . . . . ?
C33 C34 C35 C31 0.0(4) . . . . ?
C33 C34 C35 C40 -171.3(4) . . . . ?
C3 C2 C1 Ti2 -64.6(3) . . . . ?
C3 C2 C1 C5 -0.9(5) . . . . ?
C3 C2 C1 C7 170.4(4) . . . . ?
C16 C11 C15 Ti1 123.3(4) . . . . ?
C16 C11 C15 C20 -1.4(6) . . . . ?
C16 C11 C15 C14 -172.2(3) . . . . ?
C35 C31 C32 Ti6 65.0(3) . . . . ?
C35 C31 C32 C33 -0.4(5) . . . . ?
C35 C31 C32 C37 -174.8(4) . . . . ?
C35 C34 C33 Ti6 -65.1(3) . . . . ?
C35 C34 C33 C32 -0.3(4) . . . . ?
C35 C34 C33 C38 174.5(4) . . . . ?
C6 C5 C4 Ti2 117.6(4) . . . . ?
C6 C5 C4 C3 -176.6(4) . . . . ?
C6 C5 C4 C10 -3.3(6) . . . . ?
C30 C25 C24 Ti4 122.1(4) . . . . ?
C30 C25 C24 C29 0.1(6) . . . . ?
C30 C25 C24 C23 -173.5(4) . . . . ?
C30 C25 C21 Ti4 -122.2(4) . . . . ?
C30 C25 C21 C22 173.7(4) . . . . ?
C30 C25 C21 C26 0.9(6) . . . . ?
B14 B15 B13 B12 -99.8(4) . . . . ?
B14 B15 B13 B11 -37.3(4) . . . . ?
B14 B15 B13 B16 -137.3(4) . . . . ?
B14 B15 B16 B12 0.2(7) . . . . ?
B14 B15 B16 B19 -63.6(7) . . . . ?
B14 B15 B16 B13 38.2(4) . . . . ?
B14 B15 B16 B18 -101.9(5) . . . . ?
B14 B15 B17 C42 39.2(4) . . . . ?
B14 B15 B17 B18 137.8(4) . . . . ?
B14 B15 B17 B20 101.1(4) . . . . ?
B14 B15 B18 B19 61.8(6) . . . . ?
B14 B15 B18 B16 99.8(5) . . . . ?
B14 B15 B18 B17 -38.3(4) . . . . ?
B14 B15 B18 B20 -1.6(7) . . . . ?
B14 C42 C41 S4 -146.1(3) . . . . ?
B14 C42 C41 B12 0.7(5) . . . . ?
B14 C42 C41 B19 68.3(5) . . . . ?
B14 C42 C41 B11 -38.5(4) . . . . ?
B14 C42 C41 B20 106.9(4) . . . . ?
B14 C42 B11 B12 102.7(4) . . . . ?
B14 C42 B11 C41 138.4(4) . . . . ?
B14 C42 B11 B13 39.8(4) . . . . ?
B14 C42 B17 B15 -39.5(4) . . . . ?
B14 C42 B17 B18 -102.1(5) . . . . ?
B14 C42 B17 B20 -141.9(4) . . . . ?
B14 C42 B20 C41 -101.2(4) . . . . ?
B14 C42 B20 B19 -65.6(4) . . . . ?
B14 C42 B20 B17 36.7(4) . . . . ?
B14 C42 B20 B18 -3.8(5) . . . . ?
B14 B13 B11 B12 -137.7(5) . . . . ?
B14 B13 B11 C42 -39.5(4) . . . . ?
B14 B13 B11 C41 -98.6(4) . . . . ?
B14 B13 B16 B12 100.0(4) . . . . ?
B14 B13 B16 B15 -37.9(4) . . . . ?
B14 B13 B16 B19 63.8(6) . . . . ?
B14 B13 B16 B18 -0.9(6) . . . . ?
B14 B17 B18 B15 37.4(4) . . . . ?
B14 B17 B18 B19 -63.1(6) . . . . ?
B14 B17 B18 B16 0.5(5) . . . . ?
B14 B17 B18 B20 -101.2(4) . . . . ?
B14 B17 B20 C42 -33.8(3) . . . . ?
B14 B17 B20 C41 1.2(5) . . . . ?
B14 B17 B20 B19 62.2(5) . . . . ?
B14 B17 B20 B18 100.1(5) . . . . ?
C13 C12 C11 Ti1 -65.8(2) . . . . ?
C13 C12 C11 C16 171.5(3) . . . . ?
C13 C12 C11 C15 -1.0(4) . . . . ?
C13 C14 C15 Ti1 65.1(2) . . . . ?
C13 C14 C15 C20 -170.1(4) . . . . ?
C13 C14 C15 C11 0.4(4) . . . . ?
B12 C41 B19 B16 40.9(4) . . . . ?
B12 C41 B19 B18 102.0(5) . . . . ?
B12 C41 B19 B20 142.6(4) . . . . ?
B12 C41 B11 B14 -102.3(4) . . . . ?
B12 C41 B11 C42 -138.5(4) . . . . ?
B12 C41 B11 B13 -40.3(4) . . . . ?
B12 C41 B20 C42 102.7(4) . . . . ?
B12 C41 B20 B19 -36.0(4) . . . . ?
B12 C41 B20 B17 66.8(5) . . . . ?
B12 C41 B20 B18 4.1(5) . . . . ?
B12 B19 B16 B15 100.6(6) . . . . ?
B12 B19 B16 B13 36.6(5) . . . . ?
B12 B19 B16 B18 139.4(4) . . . . ?
B12 B19 B18 B15 1.1(5) . . . . ?
B12 B19 B18 B16 -36.4(4) . . . . ?
B12 B19 B18 B17 63.0(6) . . . . ?
B12 B19 B18 B20 101.0(4) . . . . ?
B12 B19 B20 C42 -1.6(5) . . . . ?
B12 B19 B20 C41 32.9(3) . . . . ?
B12 B19 B20 B17 -62.4(5) . . . . ?
B12 B19 B20 B18 -100.8(5) . . . . ?
B12 B13 B11 B14 137.7(5) . . . . ?
B12 B13 B11 C42 98.3(4) . . . . ?
B12 B13 B11 C41 39.2(4) . . . . ?
B12 B13 B16 B15 -137.9(4) . . . . ?
B12 B13 B16 B19 -36.2(5) . . . . ?
B12 B13 B16 B18 -101.0(5) . . . . ?
B12 B16 B18 B15 -101.2(5) . . . . ?
B12 B16 B18 B19 36.6(4) . . . . ?
B12 B16 B18 B17 -64.7(6) . . . . ?
B12 B16 B18 B20 -1.6(7) . . . . ?
C12 C13 C14 Ti1 64.1(2) . . . . ?
C12 C13 C14 C19 -171.8(4) . . . . ?
C12 C13 C14 C15 -1.1(4) . . . . ?
C12 C11 C15 Ti1 -64.1(2) . . . . ?
C12 C11 C15 C20 171.2(3) . . . . ?
C12 C11 C15 C14 0.4(4) . . . . ?
B15 B14 C42 S3 152.6(4) . . . . ?
B15 B14 C42 C41 -64.5(5) . . . . ?
B15 B14 C42 B11 -102.8(5) . . . . ?
B15 B14 C42 B17 39.6(4) . . . . ?
B15 B14 C42 B20 2.8(5) . . . . ?
B15 B14 B13 B12 100.8(6) . . . . ?
B15 B14 B13 B11 138.0(5) . . . . ?
B15 B14 B13 B16 37.8(4) . . . . ?
B15 B14 B11 B12 0.5(6) . . . . ?
B15 B14 B11 C42 96.7(5) . . . . ?
B15 B14 B11 C41 61.6(5) . . . . ?
B15 B14 B11 B13 -37.6(5) . . . . ?
B15 B14 B17 C42 -134.5(4) . . . . ?
B15 B14 B17 B18 -37.8(4) . . . . ?
B15 B14 B17 B20 -100.6(5) . . . . ?
B15 B13 B11 B14 37.3(4) . . . . ?
B15 B13 B11 B12 -100.4(6) . . . . ?
B15 B13 B11 C42 -2.2(6) . . . . ?
B15 B13 B11 C41 -61.3(5) . . . . ?
B15 B13 B16 B12 137.9(4) . . . . ?
B15 B13 B16 B19 101.7(6) . . . . ?
B15 B13 B16 B18 36.9(4) . . . . ?
B15 B16 B18 B19 137.7(4) . . . . ?
B15 B16 B18 B17 36.5(4) . . . . ?
B15 B16 B18 B20 99.6(5) . . . . ?
B15 B17 B18 B19 -100.5(6) . . . . ?
B15 B17 B18 B16 -36.9(4) . . . . ?
B15 B17 B18 B20 -138.6(5) . . . . ?
B15 B17 B20 C42 -96.8(5) . . . . ?
B15 B17 B20 C41 -61.8(5) . . . . ?
B15 B17 B20 B19 -0.7(6) . . . . ?
B15 B17 B20 B18 37.2(5) . . . . ?
B15 B18 B20 C42 3.1(6) . . . . ?
B15 B18 B20 C41 61.5(5) . . . . ?
B15 B18 B20 B19 101.1(6) . . . . ?
B15 B18 B20 B17 -36.2(5) . . . . ?
C24 C25 C21 Ti4 64.9(3) . . . . ?
C24 C25 C21 C22 0.9(4) . . . . ?
C24 C25 C21 C26 -171.9(4) . . . . ?
C37 C32 C33 Ti6 -119.2(4) . . . . ?
C37 C32 C33 C34 174.9(4) . . . . ?
C37 C32 C33 C38 0.3(7) . . . . ?
C21 C25 C24 Ti4 -65.0(2) . . . . ?
C21 C25 C24 C29 172.9(4) . . . . ?
C21 C25 C24 C23 -0.7(4) . . . . ?
C21 C22 C23 Ti4 65.5(3) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C21 C22 C23 C28 -170.8(4) . . . . ?
C19 C14 C15 Ti1 -124.5(4) . . . . ?
C19 C14 C15 C20 0.3(6) . . . . ?
C19 C14 C15 C11 170.9(4) . . . . ?
C42 B14 B15 B13 99.9(4) . . . . ?
C42 B14 B15 B16 61.7(6) . . . . ?
C42 B14 B15 B17 -39.1(4) . . . . ?
C42 B14 B15 B18 -0.7(6) . . . . ?
C42 B14 B13 B12 2.6(6) . . . . ?
C42 B14 B13 B15 -98.3(5) . . . . ?
C42 B14 B13 B11 39.8(4) . . . . ?
C42 B14 B13 B16 -60.4(5) . . . . ?
C42 B14 B11 B12 -96.2(4) . . . . ?
C42 B14 B11 C41 -35.1(3) . . . . ?
C42 B14 B11 B13 -134.3(5) . . . . ?
C42 B14 B17 B15 134.5(4) . . . . ?
C42 B14 B17 B18 96.7(4) . . . . ?
C42 B14 B17 B20 33.9(3) . . . . ?
C42 C41 B19 B12 -104.1(4) . . . . ?
C42 C41 B19 B16 -63.2(5) . . . . ?
C42 C41 B19 B18 -2.0(6) . . . . ?
C42 C41 B19 B20 38.5(4) . . . . ?
C42 C41 B11 B14 36.1(3) . . . . ?
C42 C41 B11 B12 138.5(4) . . . . ?
C42 C41 B11 B13 98.2(4) . . . . ?
C42 C41 B20 B19 -138.7(4) . . . . ?
C42 C41 B20 B17 -35.9(3) . . . . ?
C42 C41 B20 B18 -98.6(4) . . . . ?
C42 B17 B18 B15 98.9(5) . . . . ?
C42 B17 B18 B19 -1.6(7) . . . . ?
C42 B17 B18 B16 62.0(5) . . . . ?
C42 B17 B18 B20 -39.7(4) . . . . ?
C42 B17 B20 C41 35.0(3) . . . . ?
C42 B17 B20 B19 96.1(4) . . . . ?
C42 B17 B20 B18 134.0(5) . . . . ?
C41 B12 B19 B16 -133.0(4) . . . . ?
C41 B12 B19 B18 -97.0(4) . . . . ?
C41 B12 B19 B20 -33.4(3) . . . . ?
C41 B12 B13 B14 -2.2(7) . . . . ?
C41 B12 B13 B15 60.8(5) . . . . ?
C41 B12 B13 B11 -39.6(4) . . . . ?
C41 B12 B13 B16 98.2(5) . . . . ?
C41 B12 B11 B14 96.6(4) . . . . ?
C41 B12 B11 C42 35.0(3) . . . . ?
C41 B12 B11 B13 134.3(5) . . . . ?
C41 B12 B16 B15 -61.6(6) . . . . ?
C41 B12 B16 B19 40.7(4) . . . . ?
C41 B12 B16 B13 -99.3(5) . . . . ?
C41 B12 B16 B18 3.9(6) . . . . ?
C41 C42 B11 B14 -138.4(4) . . . . ?
C41 C42 B11 B12 -35.7(3) . . . . ?
C41 C42 B11 B13 -98.6(4) . . . . ?
C41 C42 B17 B14 102.5(4) . . . . ?
C41 C42 B17 B15 63.0(5) . . . . ?
C41 C42 B17 B18 0.3(6) . . . . ?
C41 C42 B17 B20 -39.4(4) . . . . ?
C41 C42 B20 B19 35.5(3) . . . . ?
C41 C42 B20 B17 137.9(4) . . . . ?
C41 C42 B20 B18 97.4(4) . . . . ?
C41 B19 B16 B12 -39.8(4) . . . . ?
C41 B19 B16 B15 60.8(6) . . . . ?
C41 B19 B16 B13 -3.2(7) . . . . ?
C41 B19 B16 B18 99.6(5) . . . . ?
C41 B19 B18 B15 -59.7(5) . . . . ?
C41 B19 B18 B16 -97.3(5) . . . . ?
C41 B19 B18 B17 2.2(7) . . . . ?
C41 B19 B18 B20 40.2(4) . . . . ?
C41 B19 B20 C42 -34.5(3) . . . . ?
C41 B19 B20 B17 -95.3(4) . . . . ?
C41 B19 B20 B18 -133.7(5) . . . . ?
B19 B12 C41 S4 -112.3(4) . . . . ?
B19 B12 C41 C42 103.4(4) . . . . ?
B19 B12 C41 B11 142.4(4) . . . . ?
B19 B12 C41 B20 35.8(4) . . . . ?
B19 B12 B13 B14 -64.5(6) . . . . ?
B19 B12 B13 B15 -1.6(5) . . . . ?
B19 B12 B13 B11 -101.9(4) . . . . ?
B19 B12 B13 B16 35.9(4) . . . . ?
B19 B12 B11 B14 62.9(5) . . . . ?
B19 B12 B11 C42 1.2(5) . . . . ?
B19 B12 B11 C41 -33.8(3) . . . . ?
B19 B12 B11 B13 100.5(5) . . . . ?
B19 B12 B16 B15 -102.2(6) . . . . ?
B19 B12 B16 B13 -139.9(5) . . . . ?
B19 B12 B16 B18 -36.8(5) . . . . ?
B19 C41 B11 B14 -66.0(5) . . . . ?
B19 C41 B11 B12 36.3(4) . . . . ?
B19 C41 B11 C42 -102.2(4) . . . . ?
B19 C41 B11 B13 -4.0(5) . . . . ?
B19 C41 B20 C42 138.7(4) . . . . ?
B19 C41 B20 B17 102.8(4) . . . . ?
B19 C41 B20 B18 40.1(4) . . . . ?
B19 B16 B18 B15 -137.7(4) . . . . ?
B19 B16 B18 B17 -101.2(4) . . . . ?
B19 B16 B18 B20 -38.1(4) . . . . ?
B19 B18 B20 C42 -98.0(4) . . . . ?
B19 B18 B20 C41 -39.6(4) . . . . ?
B19 B18 B20 B17 -137.3(5) . . . . ?
C14 C13 C12 Ti1 -64.3(2) . . . . ?
C14 C13 C12 C11 1.3(4) . . . . ?
C14 C13 C12 C17 177.5(3) . . . . ?
C29 C24 C23 Ti4 121.9(4) . . . . ?
C29 C24 C23 C22 -173.3(4) . . . . ?
C29 C24 C23 C28 -2.4(6) . . . . ?
B13 B14 B15 B16 -38.3(5) . . . . ?
B13 B14 B15 B17 -139.0(4) . . . . ?
B13 B14 B15 B18 -100.6(5) . . . . ?
B13 B14 C42 S3 -145.0(4) . . . . ?
B13 B14 C42 C41 -2.1(5) . . . . ?
B13 B14 C42 B11 -40.4(4) . . . . ?
B13 B14 C42 B17 102.0(5) . . . . ?
B13 B14 C42 B20 65.3(5) . . . . ?
B13 B14 B11 B12 38.1(5) . . . . ?
B13 B14 B11 C42 134.3(5) . . . . ?
B13 B14 B11 C41 99.2(4) . . . . ?
B13 B14 B17 B15 36.7(4) . . . . ?
B13 B14 B17 C42 -97.8(4) . . . . ?
B13 B14 B17 B18 -1.1(5) . . . . ?
B13 B14 B17 B20 -63.9(5) . . . . ?
B13 B12 C41 S4 145.2(4) . . . . ?
B13 B12 C41 C42 1.0(6) . . . . ?
B13 B12 C41 B19 -102.5(5) . . . . ?
B13 B12 C41 B11 40.0(4) . . . . ?
B13 B12 C41 B20 -66.6(5) . . . . ?
B13 B12 B19 C41 97.3(4) . . . . ?
B13 B12 B19 B16 -35.6(4) . . . . ?
B13 B12 B19 B18 0.3(5) . . . . ?
B13 B12 B19 B20 64.0(5) . . . . ?
B13 B12 B11 B14 -37.7(5) . . . . ?
B13 B12 B11 C42 -99.3(5) . . . . ?
B13 B12 B11 C41 -134.3(5) . . . . ?
B13 B12 B16 B15 37.7(5) . . . . ?
B13 B12 B16 B19 139.9(5) . . . . ?
B13 B12 B16 B18 103.2(5) . . . . ?
B13 B15 B16 B12 -38.1(5) . . . . ?
B13 B15 B16 B19 -101.8(5) . . . . ?
B13 B15 B16 B18 -140.2(4) . . . . ?
B13 B15 B17 B14 -37.0(4) . . . . ?
B13 B15 B17 C42 2.1(6) . . . . ?
B13 B15 B17 B18 100.7(5) . . . . ?
B13 B15 B17 B20 64.0(6) . . . . ?
B13 B15 B18 B19 -2.1(6) . . . . ?
B13 B15 B18 B16 35.9(4) . . . . ?
B13 B15 B18 B17 -102.3(4) . . . . ?
B13 B15 B18 B20 -65.5(6) . . . . ?
B13 B16 B18 B15 -36.2(4) . . . . ?
B13 B16 B18 B19 101.5(5) . . . . ?
B13 B16 B18 B17 0.3(6) . . . . ?
B13 B16 B18 B20 63.4(6) . . . . ?
B7 C44 B2 B1 141.1(4) . . . . ?
B7 C44 B2 B4 39.2(4) . . . . ?
B7 C44 B2 B3 101.3(4) . . . . ?
B7 C44 C43 S1 145.6(3) . . . . ?
B7 C44 C43 B1 -106.1(4) . . . . ?
B7 C44 C43 B9 0.5(4) . . . . ?
B7 C44 C43 B6 -67.4(4) . . . . ?
B7 C44 C43 B10 39.0(3) . . . . ?
B7 C44 B1 B2 -37.5(4) . . . . ?
B7 C44 B1 C43 100.9(4) . . . . ?
B7 C44 B1 B3 1.9(6) . . . . ?
B7 C44 B1 B6 64.9(5) . . . . ?
B7 C44 B10 C43 -137.9(4) . . . . ?
B7 C44 B10 B9 -102.3(4) . . . . ?
B7 C44 B10 B8 -39.7(4) . . . . ?
B7 B2 B1 C44 34.4(4) . . . . ?
B7 B2 B1 C43 -0.9(5) . . . . ?
B7 B2 B1 B3 -100.4(5) . . . . ?
B7 B2 B1 B6 -62.5(5) . . . . ?
B7 B2 B4 B3 138.7(5) . . . . ?
B7 B2 B4 B5 100.7(5) . . . . ?
B7 B2 B4 B8 37.2(4) . . . . ?
B7 B2 B3 B1 101.3(4) . . . . ?
B7 B2 B3 B4 -36.8(4) . . . . ?
B7 B2 B3 B6 64.2(5) . . . . ?
B7 B2 B3 B5 0.8(5) . . . . ?
B7 B4 B3 B2 37.4(4) . . . . ?
B7 B4 B3 B1 -0.1(7) . . . . ?
B7 B4 B3 B6 -63.0(6) . . . . ?
B7 B4 B3 B5 -100.2(5) . . . . ?
B7 B4 B5 B9 0.3(6) . . . . ?
B7 B4 B5 B3 101.8(4) . . . . ?
B7 B4 B5 B6 64.2(5) . . . . ?
B7 B4 B5 B8 -36.6(4) . . . . ?
B7 B4 B8 B9 101.8(4) . . . . ?
B7 B4 B8 B5 138.6(4) . . . . ?
B7 B4 B8 B10 37.8(4) . . . . ?
B7 B10 B8 B4 -37.9(4) . . . . ?
B7 B10 B8 B9 -138.8(4) . . . . ?
B7 B10 B8 B5 -101.2(5) . . . . ?
B1 C44 B2 B7 -141.1(4) . . . . ?
B1 C44 B2 B4 -101.9(5) . . . . ?
B1 C44 B2 B3 -39.8(4) . . . . ?
B1 C44 C43 S1 -108.3(3) . . . . ?
B1 C44 C43 B9 106.6(4) . . . . ?
B1 C44 C43 B6 38.8(3) . . . . ?
B1 C44 C43 B10 145.1(3) . . . . ?
B1 C44 B7 B2 37.0(4) . . . . ?
B1 C44 B7 B4 -2.0(5) . . . . ?
B1 C44 B7 B10 -104.6(4) . . . . ?
B1 C44 B7 B8 -64.4(5) . . . . ?
B1 C44 B10 C43 -32.8(3) . . . . ?
B1 C44 B10 B7 105.1(4) . . . . ?
B1 C44 B10 B9 2.8(4) . . . . ?
B1 C44 B10 B8 65.5(4) . . . . ?
B1 B2 B7 C44 -34.9(4) . . . . ?
B1 B2 B7 B4 100.2(5) . . . . ?
B1 B2 B7 B10 -0.7(5) . . . . ?
B1 B2 B7 B8 62.7(5) . . . . ?
B1 B2 B4 B7 -101.3(4) . . . . ?
B1 B2 B4 B3 37.4(4) . . . . ?
B1 B2 B4 B5 -0.6(6) . . . . ?
B1 B2 B4 B8 -64.1(6) . . . . ?
B1 B2 B3 B4 -138.1(5) . . . . ?
B1 B2 B3 B6 -37.1(4) . . . . ?
B1 B2 B3 B5 -100.5(5) . . . . ?
B1 C43 B9 B6 -35.9(4) . . . . ?
B1 C43 B9 B5 4.3(5) . . . . ?
B1 C43 B9 B10 106.1(4) . . . . ?
B1 C43 B9 B8 65.6(5) . . . . ?
B1 C43 B6 B9 142.5(4) . . . . ?
B1 C43 B6 B3 40.2(4) . . . . ?
B1 C43 B6 B5 101.9(5) . . . . ?
B1 C43 B10 C44 33.7(3) . . . . ?
B1 C43 B10 B7 -2.7(5) . . . . ?
B1 C43 B10 B9 -105.3(4) . . . . ?
B1 C43 B10 B8 -64.3(4) . . . . ?
B1 B3 B6 C43 -39.8(3) . . . . ?
B1 B3 B6 B9 -101.5(4) . . . . ?
B1 B3 B6 B5 -138.2(4) . . . . ?
B1 B3 B5 B4 -101.4(5) . . . . ?
B1 B3 B5 B9 0.0(7) . . . . ?
B1 B3 B5 B6 37.0(4) . . . . ?
B1 B3 B5 B8 -64.0(6) . . . . ?
B1 B6 B5 B4 0.2(6) . . . . ?
B1 B6 B5 B9 101.9(4) . . . . ?
B1 B6 B5 B3 -37.2(4) . . . . ?
B1 B6 B5 B8 64.2(6) . . . . ?
B4 B2 B7 C44 -135.1(5) . . . . ?
B4 B2 B7 B10 -100.9(5) . . . . ?
B4 B2 B7 B8 -37.5(4) . . . . ?
B4 B2 B1 C44 97.6(4) . . . . ?
B4 B2 B1 C43 62.3(5) . . . . ?
B4 B2 B1 B3 -37.2(4) . . . . ?
B4 B2 B1 B6 0.7(5) . . . . ?
B4 B2 B3 B1 138.1(5) . . . . ?
B4 B2 B3 B6 101.0(5) . . . . ?
B4 B2 B3 B5 37.7(4) . . . . ?
B4 B7 B10 C44 -96.7(4) . . . . ?
B4 B7 B10 C43 -61.1(4) . . . . ?
B4 B7 B10 B9 0.4(5) . . . . ?
B4 B7 B10 B8 37.4(4) . . . . ?
B4 B7 B8 B9 -101.1(5) . . . . ?
B4 B7 B8 B5 -36.9(4) . . . . ?
B4 B7 B8 B10 -138.2(4) . . . . ?
B4 B3 B6 C43 61.4(5) . . . . ?
B4 B3 B6 B1 101.2(5) . . . . ?
B4 B3 B6 B9 -0.3(6) . . . . ?
B4 B3 B6 B5 -37.0(4) . . . . ?
B4 B3 B5 B9 101.4(5) . . . . ?
B4 B3 B5 B6 138.4(4) . . . . ?
B4 B3 B5 B8 37.4(4) . . . . ?
B4 B5 B8 B7 37.4(4) . . . . ?
B4 B5 B8 B9 139.2(4) . . . . ?
B4 B5 B8 B10 101.6(4) . . . . ?
C27 C22 C23 Ti4 -119.3(4) . . . . ?
C27 C22 C23 C24 175.5(4) . . . . ?
C27 C22 C23 C28 4.3(6) . . . . ?
C17 C12 C11 Ti1 118.1(4) . . . . ?
C17 C12 C11 C16 -4.6(6) . . . . ?
C17 C12 C11 C15 -177.2(3) . . . . ?
C36 C31 C32 Ti6 -123.5(4) . . . . ?
C36 C31 C32 C33 171.1(4) . . . . ?
C36 C31 C32 C37 -3.3(7) . . . . ?
C36 C31 C35 Ti6 124.7(5) . . . . ?
C36 C31 C35 C34 -171.1(4) . . . . ?
C36 C31 C35 C40 -0.2(7) . . . . ?
C26 C21 C22 Ti4 -123.3(4) . . . . ?
C26 C21 C22 C27 -3.3(6) . . . . ?
C26 C21 C22 C23 171.8(4) . . . . ?
C39 C34 C33 Ti6 122.2(4) . . . . ?
C39 C34 C33 C32 -172.9(4) . . . . ?
C39 C34 C33 C38 1.8(7) . . . . ?
C39 C34 C35 Ti6 -123.2(4) . . . . ?
C39 C34 C35 C31 172.7(4) . . . . ?
C39 C34 C35 C40 1.4(7) . . . . ?
C7 C1 C5 Ti2 123.8(4) . . . . ?
C7 C1 C5 C6 5.7(7) . . . . ?
C7 C1 C5 C4 -170.4(4) . . . . ?
B11 B14 B15 B13 37.8(4) . . . . ?
B11 B14 B15 B16 -0.4(7) . . . . ?
B11 B14 B15 B17 -101.2(4) . . . . ?
B11 B14 B15 B18 -62.8(6) . . . . ?
B11 B14 C42 S3 -104.6(4) . . . . ?
B11 B14 C42 C41 38.3(4) . . . . ?
B11 B14 C42 B17 142.4(4) . . . . ?
B11 B14 C42 B20 105.7(4) . . . . ?
B11 B14 B13 B12 -37.2(4) . . . . ?
B11 B14 B13 B15 -138.0(5) . . . . ?
B11 B14 B13 B16 -100.2(4) . . . . ?
B11 B14 B17 B15 100.9(4) . . . . ?
B11 B14 B17 C42 -33.6(3) . . . . ?
B11 B14 B17 B18 63.1(4) . . . . ?
B11 B14 B17 B20 0.4(5) . . . . ?
B11 B12 C41 S4 105.2(4) . . . . ?
B11 B12 C41 C42 -39.0(4) . . . . ?
B11 B12 C41 B19 -142.4(4) . . . . ?
B11 B12 C41 B20 -106.6(4) . . . . ?
B11 B12 B19 C41 33.6(3) . . . . ?
B11 B12 B19 B16 -99.3(5) . . . . ?
B11 B12 B19 B18 -63.4(5) . . . . ?
B11 B12 B19 B20 0.3(5) . . . . ?
B11 B12 B13 B14 37.4(4) . . . . ?
B11 B12 B13 B15 100.3(5) . . . . ?
B11 B12 B13 B16 137.8(5) . . . . ?
B11 B12 B16 B15 0.2(7) . . . . ?
B11 B12 B16 B19 102.4(4) . . . . ?
B11 B12 B16 B13 -37.6(4) . . . . ?
B11 B12 B16 B18 65.6(6) . . . . ?
B11 C42 C41 S4 -107.6(3) . . . . ?
B11 C42 C41 B12 39.2(4) . . . . ?
B11 C42 C41 B19 106.8(4) . . . . ?
B11 C42 C41 B20 145.5(4) . . . . ?
B11 C42 B17 B14 35.8(4) . . . . ?
B11 C42 B17 B15 -3.7(6) . . . . ?
B11 C42 B17 B18 -66.4(5) . . . . ?
B11 C42 B17 B20 -106.1(4) . . . . ?
B11 C42 B20 C41 -33.0(3) . . . . ?
B11 C42 B20 B19 2.6(5) . . . . ?
B11 C42 B20 B17 104.9(4) . . . . ?
B11 C42 B20 B18 64.4(5) . . . . ?
B11 C41 B19 B12 -36.3(4) . . . . ?
B11 C41 B19 B16 4.5(6) . . . . ?
B11 C41 B19 B18 65.7(6) . . . . ?
B11 C41 B19 B20 106.3(4) . . . . ?
B11 C41 B20 C42 33.4(3) . . . . ?
B11 C41 B20 B19 -105.3(4) . . . . ?
B11 C41 B20 B17 -2.5(5) . . . . ?
B11 C41 B20 B18 -65.2(5) . . . . ?
B11 B13 B16 B12 37.2(4) . . . . ?
B11 B13 B16 B15 -100.7(5) . . . . ?
B11 B13 B16 B19 1.0(7) . . . . ?
B11 B13 B16 B18 -63.7(6) . . . . ?
B16 B12 C41 S4 -153.2(4) . . . . ?
B16 B12 C41 C42 62.6(5) . . . . ?
B16 B12 C41 B19 -40.8(4) . . . . ?
B16 B12 C41 B11 101.6(5) . . . . ?
B16 B12 C41 B20 -5.0(5) . . . . ?
B16 B12 B19 C41 133.0(4) . . . . ?
B16 B12 B19 B18 35.9(4) . . . . ?
B16 B12 B19 B20 99.6(5) . . . . ?
B16 B12 B13 B14 -100.4(6) . . . . ?
B16 B12 B13 B15 -37.4(4) . . . . ?
B16 B12 B13 B11 -137.8(5) . . . . ?
B16 B12 B11 B14 -0.4(6) . . . . ?
B16 B12 B11 C42 -62.1(5) . . . . ?
B16 B12 B11 C41 -97.0(5) . . . . ?
B16 B12 B11 B13 37.3(5) . . . . ?
B16 B15 B13 B14 137.3(4) . . . . ?
B16 B15 B13 B12 37.5(4) . . . . ?
B16 B15 B13 B11 100.0(5) . . . . ?
B16 B15 B17 B14 -101.0(5) . . . . ?
B16 B15 B17 C42 -61.8(6) . . . . ?
B16 B15 B17 B18 36.8(5) . . . . ?
B16 B15 B17 B20 0.1(6) . . . . ?
B16 B15 B18 B19 -37.9(4) . . . . ?
B16 B15 B18 B17 -138.1(4) . . . . ?
B16 B15 B18 B20 -101.4(5) . . . . ?
B16 B19 B18 B15 37.5(4) . . . . ?
B16 B19 B18 B17 99.4(6) . . . . ?
B16 B19 B18 B20 137.5(5) . . . . ?
B16 B19 B20 C42 61.9(5) . . . . ?
B16 B19 B20 C41 96.3(5) . . . . ?
B16 B19 B20 B17 1.1(6) . . . . ?
B16 B19 B20 B18 -37.3(5) . . . . ?
B16 B13 B11 B14 100.2(6) . . . . ?
B16 B13 B11 B12 -37.5(5) . . . . ?
B16 B13 B11 C42 60.8(5) . . . . ?
B16 B13 B11 C41 1.7(6) . . . . ?
B16 B18 B20 C42 -59.7(6) . . . . ?
B16 B18 B20 C41 -1.4(6) . . . . ?
B16 B18 B20 B19 38.3(5) . . . . ?
B16 B18 B20 B17 -99.0(5) . . . . ?
B9 C43 B1 C44 -102.3(4) . . . . ?
B9 C43 B1 B2 -66.6(5) . . . . ?
B9 C43 B1 B3 -4.3(6) . . . . ?
B9 C43 B1 B6 36.3(4) . . . . ?
B9 C43 B6 B1 -142.5(4) . . . . ?
B9 C43 B6 B3 -102.3(4) . . . . ?
B9 C43 B6 B5 -40.6(4) . . . . ?
B9 C43 B10 C44 139.0(4) . . . . ?
B9 C43 B10 B7 102.6(4) . . . . ?
B9 C43 B10 B8 41.0(4) . . . . ?
B9 B6 B5 B4 -101.6(5) . . . . ?
B9 B6 B5 B3 -139.1(5) . . . . ?
B9 B6 B5 B8 -37.7(4) . . . . ?
B9 B5 B8 B7 -101.7(4) . . . . ?
B9 B5 B8 B4 -139.2(4) . . . . ?
B9 B5 B8 B10 -37.6(4) . . . . ?
B9 B10 B8 B7 138.8(4) . . . . ?
B9 B10 B8 B4 100.9(5) . . . . ?
B9 B10 B8 B5 37.7(4) . . . . ?
B17 B14 B15 B13 139.0(4) . . . . ?
B17 B14 B15 B16 100.8(5) . . . . ?
B17 B14 B15 B18 38.4(5) . . . . ?
B17 B14 C42 S3 113.0(4) . . . . ?
B17 B14 C42 C41 -104.1(4) . . . . ?
B17 B14 C42 B11 -142.4(4) . . . . ?
B17 B14 C42 B20 -36.8(4) . . . . ?
B17 B14 B13 B12 64.2(6) . . . . ?
B17 B14 B13 B15 -36.6(4) . . . . ?
B17 B14 B13 B11 101.4(4) . . . . ?
B17 B14 B13 B16 1.2(5) . . . . ?
B17 B14 B11 B12 -62.9(5) . . . . ?
B17 B14 B11 C42 33.3(3) . . . . ?
B17 B14 B11 C41 -1.8(5) . . . . ?
B17 B14 B11 B13 -100.9(5) . . . . ?
B17 B15 B13 B14 37.3(4) . . . . ?
B17 B15 B13 B12 -62.5(6) . . . . ?
B17 B15 B13 B11 0.0(6) . . . . ?
B17 B15 B13 B16 -100.0(5) . . . . ?
B17 B15 B16 B12 64.3(7) . . . . ?
B17 B15 B16 B19 0.6(7) . . . . ?
B17 B15 B16 B13 102.4(5) . . . . ?
B17 B15 B16 B18 -37.8(5) . . . . ?
B17 B15 B18 B19 100.2(4) . . . . ?
B17 B15 B18 B16 138.1(4) . . . . ?
B17 B15 B18 B20 36.8(4) . . . . ?
B17 C42 C41 S4 146.7(4) . . . . ?
B17 C42 C41 B12 -66.5(5) . . . . ?
B17 C42 C41 B19 1.1(5) . . . . ?
B17 C42 C41 B11 -105.8(4) . . . . ?
B17 C42 C41 B20 39.7(4) . . . . ?
B17 C42 B11 B14 -36.0(4) . . . . ?
B17 C42 B11 B12 66.7(5) . . . . ?
B17 C42 B11 C41 102.3(4) . . . . ?
B17 C42 B11 B13 3.7(5) . . . . ?
B17 C42 B20 C41 -137.9(4) . . . . ?
B17 C42 B20 B19 -102.3(4) . . . . ?
B17 C42 B20 B18 -40.5(4) . . . . ?
B17 B18 B20 C42 39.3(4) . . . . ?
B17 B18 B20 C41 97.7(4) . . . . ?
B17 B18 B20 B19 137.3(5) . . . . ?
B18 B15 B13 B14 102.0(4) . . . . ?
B18 B15 B13 B12 2.2(6) . . . . ?
B18 B15 B13 B11 64.8(6) . . . . ?
B18 B15 B13 B16 -35.2(4) . . . . ?
B18 B15 B16 B12 102.1(5) . . . . ?
B18 B15 B16 B19 38.3(5) . . . . ?
B18 B15 B16 B13 140.2(4) . . . . ?
B18 B15 B17 B14 -137.8(4) . . . . ?
B18 B15 B17 C42 -98.6(4) . . . . ?
B18 B15 B17 B20 -36.7(4) . . . . ?
B18 B19 B16 B12 -139.4(4) . . . . ?
B18 B19 B16 B15 -38.8(5) . . . . ?
B18 B19 B16 B13 -102.9(6) . . . . ?
B18 B19 B20 C42 99.2(4) . . . . ?
B18 B19 B20 C41 133.7(5) . . . . ?
B18 B19 B20 B17 38.4(4) . . . . ?
B18 B17 B20 C42 -134.0(5) . . . . ?
B18 B17 B20 C41 -98.9(5) . . . . ?
B18 B17 B20 B19 -37.9(5) . . . . ?
B3 B2 B7 C44 -98.3(4) . . . . ?
B3 B2 B7 B4 36.7(4) . . . . ?
B3 B2 B7 B10 -64.1(5) . . . . ?
B3 B2 B7 B8 -0.8(5) . . . . ?
B3 B2 B1 C44 134.8(4) . . . . ?
B3 B2 B1 C43 99.5(4) . . . . ?
B3 B2 B1 B6 37.9(4) . . . . ?
B3 B2 B4 B7 -138.7(5) . . . . ?
B3 B2 B4 B5 -37.9(4) . . . . ?
B3 B2 B4 B8 -101.5(5) . . . . ?
B3 B1 B6 C43 134.0(4) . . . . ?
B3 B1 B6 B9 100.6(4) . . . . ?
B3 B1 B6 B5 37.0(4) . . . . ?
B3 B4 B5 B9 -101.6(4) . . . . ?
B3 B4 B5 B6 -37.6(4) . . . . ?
B3 B4 B5 B8 -138.4(4) . . . . ?
B3 B4 B8 B7 -101.2(4) . . . . ?
B3 B4 B8 B9 0.5(6) . . . . ?
B3 B4 B8 B5 37.4(4) . . . . ?
B3 B4 B8 B10 -63.4(6) . . . . ?
B3 B6 B5 B4 37.4(4) . . . . ?
B3 B6 B5 B9 139.1(5) . . . . ?
B3 B6 B5 B8 101.4(5) . . . . ?
B3 B5 B8 B7 0.1(5) . . . . ?
B3 B5 B8 B4 -37.3(4) . . . . ?
B3 B5 B8 B9 101.8(4) . . . . ?
B3 B5 B8 B10 64.3(5) . . . . ?
C8 C2 C1 Ti2 122.4(4) . . . . ?
C8 C2 C1 C5 -173.9(4) . . . . ?
C8 C2 C1 C7 -2.6(7) . . . . ?
C8 C2 C3 Ti2 -122.7(5) . . . . ?
C8 C2 C3 C9 1.4(7) . . . . ?
C8 C2 C3 C4 173.6(4) . . . . ?
B6 C43 B1 C44 -138.6(3) . . . . ?
B6 C43 B1 B2 -102.8(4) . . . . ?
B6 C43 B1 B3 -40.6(4) . . . . ?
B6 C43 B9 B5 40.2(4) . . . . ?
B6 C43 B9 B10 142.0(4) . . . . ?
B6 C43 B9 B8 101.6(5) . . . . ?
B6 C43 B10 C44 102.2(4) . . . . ?
B6 C43 B10 B7 65.9(5) . . . . ?
B6 C43 B10 B9 -36.7(4) . . . . ?
B6 C43 B10 B8 4.2(5) . . . . ?
B6 B1 B3 B2 -138.0(4) . . . . ?
B6 B1 B3 B4 -100.3(5) . . . . ?
B6 B1 B3 B5 -37.3(5) . . . . ?
B6 B9 B5 B4 101.1(5) . . . . ?
B6 B9 B5 B3 37.1(5) . . . . ?
B6 B9 B5 B8 138.0(5) . . . . ?
B6 B9 B10 C44 -1.5(5) . . . . ?
B6 B9 B10 C43 33.4(3) . . . . ?
B6 B9 B10 B7 -63.0(4) . . . . ?
B6 B9 B10 B8 -99.7(4) . . . . ?
B6 B9 B8 B7 63.8(5) . . . . ?
B6 B9 B8 B4 -0.7(5) . . . . ?
B6 B9 B8 B5 -37.1(4) . . . . ?
B6 B9 B8 B10 101.1(4) . . . . ?
B6 B3 B5 B4 -138.4(4) . . . . ?
B6 B3 B5 B9 -37.0(4) . . . . ?
B6 B3 B5 B8 -101.0(4) . . . . ?
B6 B5 B8 B7 -64.1(6) . . . . ?
B6 B5 B8 B4 -101.5(5) . . . . ?
B6 B5 B8 B9 37.7(4) . . . . ?
B6 B5 B8 B10 0.1(6) . . . . ?
B5 B4 B3 B2 137.6(4) . . . . ?
B5 B4 B3 B1 100.0(5) . . . . ?
B5 B4 B3 B6 37.2(4) . . . . ?
B5 B4 B8 B7 -138.6(4) . . . . ?
B5 B4 B8 B9 -36.8(4) . . . . ?
B5 B4 B8 B10 -100.8(4) . . . . ?
B5 B9 B6 C43 -133.4(5) . . . . ?
B5 B9 B6 B1 -99.9(5) . . . . ?
B5 B9 B6 B3 -36.4(4) . . . . ?
B5 B9 B10 C44 61.4(4) . . . . ?
B5 B9 B10 C43 96.3(4) . . . . ?
B5 B9 B10 B7 -0.2(5) . . . . ?
B5 B9 B10 B8 -36.8(4) . . . . ?
B5 B9 B8 B7 101.0(5) . . . . ?
B5 B9 B8 B4 36.4(4) . . . . ?
B5 B9 B8 B10 138.2(4) . . . . ?
B5 B3 B6 C43 98.4(4) . . . . ?
B5 B3 B6 B1 138.2(4) . . . . ?
B5 B3 B6 B9 36.7(4) . . . . ?
B10 C44 B2 B7 -36.7(4) . . . . ?
B10 C44 B2 B1 104.4(4) . . . . ?
B10 C44 B2 B4 2.5(6) . . . . ?
B10 C44 B2 B3 64.6(5) . . . . ?
B10 C44 C43 S1 106.6(3) . . . . ?
B10 C44 C43 B1 -145.1(3) . . . . ?
B10 C44 C43 B9 -38.5(3) . . . . ?
B10 C44 C43 B6 -106.4(4) . . . . ?
B10 C44 B7 B2 141.6(4) . . . . ?
B10 C44 B7 B4 102.6(4) . . . . ?
B10 C44 B7 B8 40.2(4) . . . . ?
B10 C44 B1 B2 -105.5(4) . . . . ?
B10 C44 B1 C43 33.0(3) . . . . ?
B10 C44 B1 B3 -66.0(5) . . . . ?
B10 C44 B1 B6 -3.0(5) . . . . ?
B10 C43 B1 C44 -33.5(3) . . . . ?
B10 C43 B1 B2 2.3(5) . . . . ?
B10 C43 B1 B3 64.5(5) . . . . ?
B10 C43 B1 B6 105.1(4) . . . . ?
B10 C43 B9 B6 -142.0(4) . . . . ?
B10 C43 B9 B5 -101.8(4) . . . . ?
B10 C43 B9 B8 -40.4(4) . . . . ?
B10 C43 B6 B1 -106.0(4) . . . . ?
B10 C43 B6 B9 36.5(4) . . . . ?
B10 C43 B6 B3 -65.8(5) . . . . ?
B10 C43 B6 B5 -4.1(6) . . . . ?
B10 B7 B4 B2 100.5(4) . . . . ?
B10 B7 B4 B3 63.4(6) . . . . ?
B10 B7 B4 B5 -0.4(5) . . . . ?
B10 B7 B4 B8 -37.4(4) . . . . ?
B10 B7 B8 B4 138.2(4) . . . . ?
B10 B7 B8 B9 37.1(4) . . . . ?
B10 B7 B8 B5 101.3(4) . . . . ?
B10 B9 B6 C43 -33.8(3) . . . . ?
B10 B9 B6 B1 -0.3(5) . . . . ?
B10 B9 B6 B3 63.3(5) . . . . ?
B10 B9 B6 B5 99.7(5) . . . . ?
B10 B9 B5 B4 0.0(5) . . . . ?
B10 B9 B5 B3 -64.0(5) . . . . ?
B10 B9 B5 B6 -101.1(4) . . . . ?
B10 B9 B5 B8 36.9(4) . . . . ?
B10 B9 B8 B7 -37.3(4) . . . . ?
B10 B9 B8 B4 -101.8(4) . . . . ?
B10 B9 B8 B5 -138.2(4) . . . . ?
B20 C42 C41 S4 107.0(4) . . . . ?
B20 C42 C41 B12 -106.2(4) . . . . ?
B20 C42 C41 B19 -38.6(4) . . . . ?
B20 C42 C41 B11 -145.5(4) . . . . ?
B20 C42 B11 B14 -105.1(4) . . . . ?
B20 C42 B11 B12 -2.4(5) . . . . ?
B20 C42 B11 C41 33.3(3) . . . . ?
B20 C42 B11 B13 -65.3(4) . . . . ?
B20 C42 B17 B14 141.9(4) . . . . ?
B20 C42 B17 B15 102.4(5) . . . . ?
B20 C42 B17 B18 39.8(4) . . . . ?
B20 C41 B19 B12 -142.6(4) . . . . ?
B20 C41 B19 B16 -101.7(5) . . . . ?
B20 C41 B19 B18 -40.6(4) . . . . ?
B20 C41 B11 B14 2.7(5) . . . . ?
B20 C41 B11 B12 105.1(4) . . . . ?
B20 C41 B11 C42 -33.4(3) . . . . ?
B20 C41 B11 B13 64.8(5) . . . . ?
B20 B19 B16 B12 -101.6(4) . . . . ?
B20 B19 B16 B15 -1.0(7) . . . . ?
B20 B19 B16 B13 -65.0(6) . . . . ?
B20 B19 B16 B18 37.8(4) . . . . ?
B20 B19 B18 B15 -99.9(5) . . . . ?
B20 B19 B18 B16 -137.5(5) . . . . ?
B20 B19 B18 B17 -38.0(5) . . . . ?
B20 B17 B18 B15 138.6(5) . . . . ?
B20 B17 B18 B19 38.1(5) . . . . ?
B20 B17 B18 B16 101.7(5) . . . . ?
B8 B7 B4 B2 137.9(4) . . . . ?
B8 B7 B4 B3 100.8(5) . . . . ?
B8 B7 B4 B5 37.0(4) . . . . ?
B8 B7 B10 C44 -134.1(4) . . . . ?
B8 B7 B10 C43 -98.4(4) . . . . ?
B8 B7 B10 B9 -37.0(4) . . . . ?
B8 B4 B3 B2 100.3(4) . . . . ?
B8 B4 B3 B1 62.7(6) . . . . ?
B8 B4 B3 B6 -0.1(6) . . . . ?
B8 B4 B3 B5 -37.3(4) . . . . ?
B8 B4 B5 B9 36.9(4) . . . . ?
B8 B4 B5 B3 138.4(4) . . . . ?
B8 B4 B5 B6 100.8(4) . . . . ?
B8 B9 B6 C43 -96.4(4) . . . . ?
B8 B9 B6 B1 -62.9(5) . . . . ?
B8 B9 B6 B3 0.6(5) . . . . ?
B8 B9 B6 B5 37.0(4) . . . . ?
B8 B9 B5 B4 -36.9(4) . . . . ?
B8 B9 B5 B3 -100.9(5) . . . . ?
B8 B9 B5 B6 -138.0(5) . . . . ?
B8 B9 B10 C44 98.2(4) . . . . ?
B8 B9 B10 C43 133.1(4) . . . . ?
B8 B9 B10 B7 36.6(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 162.2 26.5 ?
2 0.000 0.000 0.500 222.5 46.3 ?
3 -0.057 0.126 0.212 21.3 0.0 ?
4 -0.057 0.374 0.712 21.3 0.0 ?
5 0.000 0.500 0.000 222.5 46.3 ?
6 0.000 0.500 0.500 162.2 26.5 ?
7 0.057 0.626 0.288 21.3 0.0 ?
8 0.057 0.874 0.788 21.3 0.0 ?
9 0.347 0.156 0.650 7.3 1.1 ?
10 0.347 0.344 0.150 7.3 1.1 ?
11 0.653 0.656 0.850 7.3 0.9 ?
12 0.653 0.844 0.350 7.3 0.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
