#------------------------------------------------------------------------------
#$Date: 2025-07-11 01:12:59 +0300 (Fri, 11 Jul 2025) $
#$Revision: 301215 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/50/1575075.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1575075
loop_
_publ_author_name
'Bairagi, Subhash'
'Patel, Deepak Kumar'
'Chatterjee, Debipada'
'Kučeráková, Monika'
'Macháček, Jan'
'Base, Tomas'
'Pradeep, Thalappil'
'Ghosh, Sundargopal'
_publ_section_title
;
 Cluster versus coordination: the chemistry of cyclopentadienyl titanium
 and vanadium complexes with B- and C-functionalized carborane-thiols,
 [C2B10H12−n(SH)n] (n = 2 or 3)
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC03562G
_journal_year                    2025
_chemical_formula_moiety         '2(C41.5 H65 B5 S7.5 Ti5)'
_chemical_formula_sum            'C83 H130 B10 S15 Ti10'
_chemical_formula_weight         2195.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-05-15
_audit_creation_method
;
Olex2 1.5
(compiled 2025.04.05 svn.rf049d14d for OlexSys, GUI svn.r7224)
;
_audit_update_record
;
2025-05-15 deposited with the CCDC.	2025-07-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.7370(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.5923(5)
_cell_length_b                   21.4585(9)
_cell_length_c                   12.9948(10)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.396
_cell_measurement_theta_min      2.261
_cell_volume                     6256.3(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_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)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_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
_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_crystal_density_diffrn    1.166
_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
_refine_diff_density_max         1.331
_refine_diff_density_min         -0.948
_refine_diff_density_rms         0.133
_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_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0763
_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
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9411
_reflns_number_total             12788
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc03562g2.cif
_cod_data_source_block           ti5-standard-settingsolex
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_database_code               1575075
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
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'
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
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'
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_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_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) . . . . ?
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 ?
